core-wrapper-v1.005-prod-src/0000755007671600274300000000000012231222115016073 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/test/0000755007671600274300000000000012231222115017052 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/test/CorePyWrapTests.py0000644007671600274300000000472112231221757022521 0ustar vladimirrcsbdev## # # File: CorePyWrapTests.py # Author: J. Westbrook # Date: 14-Jan-2012 # Version: 0.001 # # Updates: # # ## """ Test cases for reading and updating PDBx data files using Python CorePyWrap wrapper module to C++ CifFile class library of file and dictionary tools. """ __docformat__ = "restructuredtext en" __author__ = "John Westbrook" __email__ = "jwest@rcsb.rutgers.edu" __license__ = "Creative Commons Attribution 3.0 Unported" __version__ = "V0.01" import sys, unittest, traceback, filecmp import sys, time, os, os.path, shutil from CorePyWrap import ParseCif class CorePyWrapTests(unittest.TestCase): def setUp(self): self.__lfh=sys.stdout self.__verbose=True self.__pathPdbxDataFile = "../data/1kip.cif" self.__pathBigPdbxDataFile = "../data/2j01.cif" self.__pathChemCompDictFile = "/data/components/cc-dict/Components-all-v3.cif" self.__pathPdbxDictFile = "../data/mmcif_pdbx_v40.dic" self.__pathOutputPdbxFile = "myPdbxOutputFile.cif" self.__pathBigOutputPdbxFile = "myBigPdbxOutputFile.cif" def tearDown(self): pass def testPdbxFileReader(self): """Test case - read PDBx file """ self.__lfh.write("\nStarting %s %s\n" % (self.__class__.__name__, sys._getframe().f_code.co_name)) try: myReader=ParseCif(self.__pathBigPdbxDataFile) #self.__lfh.write("Persistent index dictionary %r\n" % indexD.items()) except: traceback.print_exc(file=self.__lfh) self.fail() def testPdbxFileReader(self): """Test case - read PDBx file """ self.__lfh.write("\nStarting %s %s\n" % (self.__class__.__name__, sys._getframe().f_code.co_name)) try: myReader=ParseCif(self.__pathBigPdbxDataFile) #self.__lfh.write("Persistent index dictionary %r\n" % indexD.items()) except: traceback.print_exc(file=self.__lfh) self.fail() def suite(): return unittest.makeSuite(CorePyWrapTests,'test') def suiteReader(): suiteSelect = unittest.TestSuite() suiteSelect.addTest(CorePyWrapTests("testPdbxFileReader")) return suiteSelect if __name__ == '__main__': # Run all tests -- # unittest.main() # mySuite=suiteReader() unittest.TextTestRunner(verbosity=2).run(mySuite) core-wrapper-v1.005-prod-src/test/ChemCompReaderTests.py0000644007671600274300000000405112231221757023300 0ustar vladimirrcsbdev## # # File: ChemCompReaderTests.py # Author: J. Westbrook # Date: 13-Jan-2012 # Version: 0.001 ## """ Test cases for reading and updating chemical component dictionary using Python CorePyWrap wrapper module to C++ CifFile class library of file and dictionary tools. """ __docformat__ = "restructuredtext en" __author__ = "John Westbrook" __email__ = "jwest@rcsb.rutgers.edu" __license__ = "Creative Commons Attribution 3.0 Unported" __version__ = "V0.01" import sys, unittest, traceback, filecmp import sys, time, os, os.path, shutil from CorePyWrap import ParseCif class ChemCompReaderTests(unittest.TestCase): def setUp(self): self.__lfh=sys.stdout self.__verbose=True self.__pathPdbxDataFile = "../data/1kip.cif" self.__pathBigPdbxDataFile = "../data/2j01.cif" self.__pathChemCompDictFile = "/data/components/cc-dict/Components-all-v3.cif" self.__pathPdbxDictFile = "../data/mmcif_pdbx_v40.dic" self.__pathOutputPdbxFile = "myPdbxOutputFile.cif" self.__pathBigOutputPdbxFile = "myBigPdbxOutputFile.cif" def tearDown(self): pass def testChemCompIndexDictionary(self): """Test case - read chemical dictionary and create index """ self.__lfh.write("\nStarting %s %s\n" % (self.__class__.__name__, sys._getframe().f_code.co_name)) try: myReader=ParseCif(self.__pathChemCompDictFile) #self.__lfh.write("Persistent index dictionary %r\n" % indexD.items()) except: traceback.print_exc(file=self.__lfh) self.fail() def suite(): return unittest.makeSuite(ChemCompReaderTests,'test') def suiteChemComp(): suiteSelect = unittest.TestSuite() suiteSelect.addTest(ChemCompReaderTests("testChemCompIndexDictionary")) return suiteSelect if __name__ == '__main__': # Run all tests -- # unittest.main() # mySuite=suiteChemComp() unittest.TextTestRunner(verbosity=2).run(mySuite) core-wrapper-v1.005-prod-src/include/0000755007671600274300000000000012231222115017516 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/lib/0000755007671600274300000000000012231222115016641 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/bin/0000755007671600274300000000000012231222115016643 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/local/0000755007671600274300000000000012231222115017165 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/local/VERSION0000644007671600274300000000000612231222033020230 0ustar vladimirrcsbdev1.005 core-wrapper-v1.005-prod-src/local/platforms.txt0000644007671600274300000000007612231221757021753 0ustar vladimirrcsbdevgnu2 gnu3 gnu4 darwin2 darwin3 darwin4 sunos5 osf sgi6 cygwin core-wrapper-v1.005-prod-src/local/modules.txt0000644007671600274300000000164612231221757021420 0ustar vladimirrcsbdevsvn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/etc etc Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/common common Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/tables tables Latest svn https://svn-dev.wwpdb.org/svn-rcsb/third-party/modules/regex regex Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/cif-file cif-file Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/cif-parser cif-parser Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/cif-file-util cif-file-util Latest svn https://svn-dev.wwpdb.org/svn-rcsb/core/modules/dict-obj-file dict-obj-file Latest svn https://svn-dev.wwpdb.org/svn-rcsb/pdbml/modules/pdbml-parser pdbml-parser Latest svn https://svn-dev.wwpdb.org/svn-rcsb/pdbml/modules/pdbml-parser pdbml-parser Latest svn https://svn-dev.wwpdb.org/svn-wwpdb/third-party/cctbx cctbx Latest svn https://svn-dev.wwpdb.org/svn-wwpdb/core/wrapper wrapper Latest core-wrapper-v1.005-prod-src/util/0000755007671600274300000000000012231222115017050 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/util/clean_doc.sh0000755007671600274300000000004612231222056021322 0ustar vladimirrcsbdev#!/bin/sh cd .. rm -rf docs exit 0 core-wrapper-v1.005-prod-src/util/compile.sh0000755007671600274300000000305112231222056021042 0ustar vladimirrcsbdev#!/bin/sh # This script builds dependent modules # To run the script do the following: # compile.sh # # Arguments: # None. CompType=$1 if [ "$CompType" = "debug" ]; then Opt=-g DispInfo="Making ($CompType)" else Opt=-O DispInfo="Making" fi shift cd .. ModFile=./local/modules.txt while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else case $ModName in etc) DirModName=$ModName ;; dicts) DirModName=$ModName ;; *) DirModName=$ModName-$ModTag ;; esac fi fi echo echo "------------------------------------------------------------" echo "**** $DispInfo $DirModName ****" echo "------------------------------------------------------------" cd $DirModName case $ModName in etc) ./platform.sh ;; *) (make OPT=$Opt ${*} install) || exit 1 ;; esac cd .. done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/diff.sh0000755007671600274300000000166112231222056020327 0ustar vladimirrcsbdev#!/bin/sh # This script does the diff operation on all modules. # To run the script do the following: # diff.sh # # Arguments: # None. cd .. ModFile=./local/modules.txt echo echo -------- Diffing the modules -------- echo while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi echo -------- Diffing version $ModTag of module $ModName -------- if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else DirModName=$ModName-$ModTag fi fi $Rep diff $DirModName done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/test.sh0000755007671600274300000000206512231222056020375 0ustar vladimirrcsbdev#!/bin/sh # This script tests modules # To run the script do the following: # test.sh # # Arguments: # None. cd .. ModFile=./local/modules.txt while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else DirModName=$ModName-$ModTag fi fi if [ -d $DirModName/test ] then echo echo "------------------------------------------------------------" echo "**** Testing $DirModName ****" echo "------------------------------------------------------------" cd $DirModName make test cd .. fi done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/clean_test.sh0000755007671600274300000000214012231222056021531 0ustar vladimirrcsbdev#!/bin/sh # This script cleans test results modules # To run the script do the following: # clean_test.sh # # Arguments: # None. cd .. ModFile=./local/modules.txt while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else DirModName=$ModName-$ModTag fi fi if [ -d $DirModName/test ] then echo echo "------------------------------------------------------------" echo "**** Cleaning test results in $DirModName ****" echo "------------------------------------------------------------" cd $DirModName make clean_test cd .. fi done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/export.sh0000755007671600274300000000420612231222056020736 0ustar vladimirrcsbdev#!/bin/sh # This exports production along with dependent modules # To run the script do the following: # export.sh # # Arguments: # None. DIRS="bin include lib" FILES="Makefile README" ETCFILES="platform.sh initlib.sh cifinstall LICENSE" VERFILE="./local/VERSION" cd .. mkdir -p ../Exported cd ../Exported mkdir $DIRS cd - cp $FILES ../Exported cp $VERFILE ../Exported mkdir ../Exported/util cp util/*.sh ../Exported/util mkdir ../Exported/local cp local/modules.txt ../Exported/local cp local/platforms.txt ../Exported/local ModFile=./local/modules.txt while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else case $ModName in etc) DirModName=$ModName ;; dicts) DirModName=$ModName ;; *) DirModName=$ModName-$ModTag ;; esac fi fi echo echo "Exporting $DirModName" cd $DirModName case $ModName in etc) mkdir -p ../../Exported/etc cp $ETCFILES ../../Exported/etc ;; *) (make export) || exit 1; mv export_dir ../../Exported/$DirModName ;; esac cd .. done < $ModFile # Get supported platforms PlatFile=./local/platforms.txt while read Plat; do cat etc/make.platform.$Plat | grep -v "^WARNINGS_AS_ERRORS" > \ ../Exported/etc/make.platform.$Plat done < $PlatFile # Only for dict-pack sed "s/DATADIRS = \$(INTERNAL_DATA_DIRS) \$(EXTERNAL_DATA_DIRS)/DATADIRS = \$(EXTERNAL_DATA_DIRS)/g" Makefile > ../Exported/Makefile perl ./etc/exportPackage.pl $VERFILE ../Exported exit 0 core-wrapper-v1.005-prod-src/util/clean.sh0000755007671600274300000000300412231222056020472 0ustar vladimirrcsbdev#!/bin/sh # This script cleans dependent modules # To run the script do the following: # clean.sh # # Arguments: # None. #CompType=$1 #if [ "$CompType" = "debug" ]; #then # Opt=-g # DispInfo="Making ($CompType)" #else # Opt=-O # DispInfo="Making" #fi cd .. ModFile=./local/modules.txt while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One ModName=$Three ModTag=$Four else Rep=cvs ModName=$One ModTag=$Two fi fi if [ "$Rep" = "cvs" ]; then DirModName=$ModName else if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else case $ModName in etc) DirModName=$ModName ;; dicts) DirModName=$ModName ;; *) DirModName=$ModName-$ModTag ;; esac fi fi echo echo "------------------------------------------------------------" echo "**** Cleaning $DirModName ****" echo "------------------------------------------------------------" cd $DirModName case $ModName in etc) ;; *) (make clean_build) || exit 1 ;; esac cd .. done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/checkout.sh0000755007671600274300000000276612231222056021233 0ustar vladimirrcsbdev#!/bin/sh # This script checks out from repository the modules needed to build the # production. # To run the script do the following: # checkout.sh # # Arguments: # None. cd .. ModFile=./local/modules.txt echo echo -------- Getting the modules -------- echo while read One Two Three Four; do if [ "$One" = "cvs" ]; then Rep=$One RepName= ModName=$Three ModTag=$Four else if [ "$One" = "svn" ]; then Rep=$One RepName=$Two ModName=$Three ModTag=$Four else Rep=cvs RepName= ModName=$One ModTag=$Two fi fi echo -------- Getting version $ModTag of module $ModName -------- if [ "$Rep" = "cvs" ]; then TagOpt="-r $ModTag" LatOpt= DirModName=$ModName else TagOpt=$RepName/tags/$ModTag LatOpt=$RepName/trunk if [ "$ModTag" = "Latest" ]; then DirModName=$ModName else case $ModName in etc) DirModName=$ModName ;; dicts) DirModName=$ModName ;; *) DirModName=$ModName-$ModTag ;; esac fi fi if [ "$ModTag" = "Latest" ]; then $Rep co $LatOpt $DirModName else $Rep co $TagOpt $DirModName fi done < $ModFile exit 0 core-wrapper-v1.005-prod-src/util/doc.sh0000755007671600274300000000005512231222056020160 0ustar vladimirrcsbdev#!/bin/sh cd ../etc ./createdoc.sh exit 0 core-wrapper-v1.005-prod-src/Makefile0000644007671600274300000001002312231221757017542 0ustar vladimirrcsbdev# Top level Makefile UTIL_LOC = https://svn-dev.wwpdb.org/svn-rcsb/build/util UTIL_MODULE = util CHECKOUT_SCRIPT = checkout.sh DIFF_SCRIPT = diff.sh COMPILE_SCRIPT = compile.sh CLEAN_SCRIPT = clean.sh TEST_SCRIPT = test.sh CLEAN_TEST_SCRIPT = clean_test.sh DOC_SCRIPT = doc.sh CLEAN_DOC_SCRIPT = clean_doc.sh EXPORT_SCRIPT = export.sh all: @echo @echo ------- compile targets are compile_lnx_38, compile_lnx_41, compile_wwpdb_py27 and compile_osx ------- compile: @echo @echo ------- compile targets are compile_lnx_38, compile_lnx_41, compile_wwpdb_py27 and compile_osx ------- install: @echo @echo -------- Updating shared wrapper library -------- @rm -f ./test/CorePyWrap.so @cp ./wrapper/lib/CorePyWrap.so ./test build: checkout clean: clean_build clean_test clean_doc checkout: @echo @echo -------- Getting version Latest of module util -------- @svn co $(UTIL_LOC)/trunk $(UTIL_MODULE) @sh -c 'cd ./$(UTIL_MODULE); ./$(CHECKOUT_SCRIPT)' diff: @sh -c 'cd ./$(UTIL_MODULE); ./$(DIFF_SCRIPT)' compile_osx: @sh -c 'cd ./$(UTIL_MODULE); \ export PIC=-fPIC; \ export WWPDB_XERCESC_INC=/opt/local/include; \ export WWPDB_XERCESC_LIB_DIR=/opt/local/lib; \ export WWPDB_XERCESC_LIB=xerces-c-3.1; \ export WWPDB_PYTHON_INC=/opt/local/Library/Frameworks/Python.framework/Versions/2.7/include/python2.7; \ export WWPDB_BOOST_INC=/opt/local/include; \ export WWPDB_BOOST_PYTHON_LIB_DIR=/opt/local/lib; \ export WWPDB_BOOST_PYTHON_LIB=boost_python-mt; \ export WWPDB_PYTHON_LIB_DIR=/opt/local/lib; \ export WWPDB_PYTHON_LIB=python2.7; \ ./$(COMPILE_SCRIPT)' compile_lnx_38: @sh -c 'cd ./$(UTIL_MODULE); \ export PIC=-fPIC; \ export WWPDB_PYTHON_INC=/apps/python/include/python2.5; \ export WWPDB_PYTHON_LIB_DIR=/apps/python/lib; \ export WWPDB_PYTHON_LIB=python2.5; \ export WWPDB_BOOST_INC=/apps/boost_1_38_0/include/boost-1_38; \ export WWPDB_BOOST_PYTHON_LIB_DIR=/apps/boost_1_38_0/lib; \ export WWPDB_BOOST_PYTHON_LIB=boost_python-gcc41-mt-1_38; \ export WWPDB_XERCESC_INC=/apps/xerces-3.0.1/include; \ export WWPDB_XERCESC_LIB_DIR=/apps/xerces-3.0.1/lib; \ export WWPDB_XERCESC_LIB=xerces-c; \ ./$(COMPILE_SCRIPT)' compile_lnx_41: @sh -c 'cd ./$(UTIL_MODULE); \ export PIC=-fPIC; \ export WWPDB_PYTHON_INC=/apps/python/include/python2.5; \ export WWPDB_PYTHON_LIB_DIR=/apps/python/lib; \ export WWPDB_PYTHON_LIB=python2.5; \ export WWPDB_BOOST_INC=/apps/boost/include/boost-1_41; \ export WWPDB_BOOST_PYTHON_LIB_DIR=/apps/boost/lib; \ export WWPDB_BOOST_PYTHON_LIB=boost_python-gcc41-mt-1_41; \ export WWPDB_XERCESC_INC=/apps/xerces-3.0.1/include; \ export WWPDB_XERCESC_LIB_DIR=/apps/xerces-3.0.1/lib; \ export WWPDB_XERCESC_LIB=xerces-c; \ ./$(COMPILE_SCRIPT)' compile_wwpdb_py27: @sh -c 'cd ./$(UTIL_MODULE); \ export PIC=-fPIC; \ export WWPDB_PYTHON_INC=$(TOP_INSTALL_DIR)/include/python2.7; \ export WWPDB_PYTHON_LIB_DIR=$(TOP_INSTALL_DIR)/lib; \ export WWPDB_PYTHON_LIB=python2.7; \ export WWPDB_BOOST_INC=$(TOP_INSTALL_DIR)/include; \ export WWPDB_BOOST_PYTHON_LIB_DIR=$(TOP_INSTALL_DIR)/lib; \ export WWPDB_BOOST_PYTHON_LIB=boost_python-mt; \ export WWPDB_XERCESC_INC=$(TOP_INSTALL_DIR)/include; \ export WWPDB_XERCESC_LIB_DIR=$(TOP_INSTALL_DIR)/lib; \ export WWPDB_XERCESC_LIB=xerces-c; \ ./$(COMPILE_SCRIPT)' debug: @sh -c 'cd ./$(UTIL_MODULE); ./$(COMPILE_SCRIPT) debug' clean_build: @sh -c 'cd ./$(UTIL_MODULE); ./$(CLEAN_SCRIPT)' test: test-all testall: compile @sh -c 'cd ./$(UTIL_MODULE); ./$(TEST_SCRIPT)' clean_test: @sh -c 'cd ./$(UTIL_MODULE); ./$(CLEAN_TEST_SCRIPT)' ### doc: @sh -c 'cd ./$(UTIL_MODULE); ./$(DOC_SCRIPT)' clean_doc: @sh -c 'cd ./$(UTIL_MODULE); ./$(CLEAN_DOC_SCRIPT)' export: clean @sh -c 'cd ./$(UTIL_MODULE); ./$(EXPORT_SCRIPT)' ### everything: compile core-wrapper-v1.005-prod-src/etc/0000755007671600274300000000000012231222115016646 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/etc/LICENSE0000644007671600274300000001326012231222057017662 0ustar vladimirrcsbdev RCSB PDB SOFTWARE LICENSE AGREEMENT BY CLICKING THE ACCEPTANCE BUTTON OR INSTALLING OR USING THIS "SOFTWARE, THE INDIVIDUAL OR ENTITY LICENSING THE SOFTWARE ("LICENSEE") IS CONSENTING TO BE BOUND BY AND IS BECOMING A PARTY TO THIS AGREEMENT. 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TO THE MAXIMUM EXTENT PERMITTED BY APPLICABLE LAW, IN NO EVENT WILL LICENSOR BE LIABLE FOR ANY INDIRECT, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OF OR INABILITY TO USE THE SOFTWARE, INCLUDING, WITHOUT LIMITATION, DAMAGES FOR LOSS OF GOODWILL, WORK STOPPAGE, COMPUTER FAILURE OR MALFUNCTION, OR ANY AND ALL OTHER COMMERCIAL DAMAGES OR LOSSES, EVEN IF ADVISED OF THE POSSIBILITY THEREOF. core-wrapper-v1.005-prod-src/etc/make.platform.osf0000644007671600274300000001442312231222057022130 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.osf ## Purpose: This file is an OSF Tru64 platform makefile. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ## For OSF platform set this in order to support all portable features of ## the IEEE Standard for Binary Floating-Point Arithmetic ## (ANSI/IEEE Standard 754-1985), including the treatment of denormalized ## numbers, NaNs, infinities, and the handling of error cases. ABI=-ieee ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. # RCSB compiler does not support this feature. WARNINGS_AS_ERRORS= # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. # RCSB compiler does not support this feature. ALL_WARNINGS= # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. # This is not used on OSF platform. NO_DEPRECATED= # Collect all warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) $(NO_DEPRECATED) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. # OSF is a little endian platform. #ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform # Not set since this is not SunOS platform. #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. # Compiler supports this, so this is defined. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. # Not needed with OSF compiler, so this is undefined. #INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. # OSF compiler does not support this, so this is undefined. #PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) -tlocal # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=cc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG= NON_ANSI_C_FLAG=-noansi_alias C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=cxx # C++ compiler ANSI/NON-ANSI flags #ANSI_C_PLUS_FLAG=-D__USE_STD_IOSTREAM #ANSI_C_PLUS_FLAG=-std strict_ansi ANSI_C_PLUS_FLAG=-std strict_ansi_errors NON_ANSI_C_PLUS_FLAG=-noansi_alias C_PLUS_WARNINGS=$(WARNINGS) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=-w $(C++FLAGS_NONANSI) -D__USE_STD_IOSTREAM ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. # On OSF, static linking is not supported. STATIC_LINKING= # Linker flags LDFLAGS=$(ABI) -Wl,-S # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/cifinstall0000755007671600274300000000605212231222057020734 0ustar vladimirrcsbdev#!/bin/sh # # install - install a program, script, or datafile # This comes from X11R5; it is not part of GNU. # # $XConsortium: install.sh,v 1.2 89/12/18 14:47:22 jim Exp $ # # This script is compatible with the BSD install script, but was written # from scratch. # # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit="${DOITPROG-}" # put in absolute paths if you don't have them in your path; or use env. vars. mvprog="${MVPROG-mv}" cpprog="${CPPROG-cp}" chmodprog="${CHMODPROG-chmod}" chownprog="${CHOWNPROG-chown}" chgrpprog="${CHGRPPROG-chgrp}" stripprog="${STRIPPROG-strip}" rmprog="${RMPROG-rm}" libprog="${LIBPROG-ar}" # instcmd="$mvprog" instcmd="$cpprog" chmodcmd="" chowncmd="" chgrpcmd="" stripcmd="" rmcmd="$rmprog -f" mvcmd="$mvprog" libcmd="$libprog -ts" src="" dst="" while [ x"$1" != x ]; do case $1 in -c) instcmd="$cpprog" shift continue;; -m) chmodcmd="$chmodprog $2" shift shift continue;; -o) chowncmd="$chownprog $2" shift shift continue;; -g) chgrpcmd="$chgrpprog $2" shift shift continue;; -s) stripcmd="$stripprog" shift continue;; *) if [ x"$src" = x ] then src=$1 else if [ x"$2" != x ] then src="$src $1" else dst=$1 fi fi shift continue;; esac done if [ x"$src" = x ] then echo "install: no input file specified" exit 1 fi if [ x"$dst" = x ] then echo "install: no destination specified" exit 1 fi srcold=$src dstold=$dst for src in $srcold do dst=$dstold # If destination is a directory, append the input filename; if your system # does not like double slashes in filenames, you may need to add some logic if [ -d $dst ] then dst="$dst"/`basename $src` fi # Make a temp file name in the proper directory. dstdir=`dirname $dst` dsttmp=$dstdir/#inst.$$# # Move or copy the file name to the temp name $doit $instcmd $src $dsttmp # and set any options; do chmod last to preserve setuid bits if [ x"$chowncmd" != x ]; then $doit $chowncmd $dsttmp; fi if [ x"$chgrpcmd" != x ]; then $doit $chgrpcmd $dsttmp; fi if [ x"$stripcmd" != x ]; then $doit $stripcmd $dsttmp; fi if [ x"$chmodcmd" != x ]; then $doit $chmodcmd $dsttmp; fi # Now rename the file to the real destination. $doit $rmcmd $dst $doit $mvcmd $dsttmp $dst # Get the extension of the destination file: # This an unusual way to get the extension of a file. It had to be done in # this way, since older versions of Bourne Shell do not support "##" # operations. This method relies on the fact that the $dst will be of the # form: # # ../directory/./file.extension # # It takes the fifth column of the above construct in order to get the # extension. Separation character is a "." ext=`echo $dst | cut -f 5 -d\.` # For library files (*.a), re-generate the object-file index in the archive if [ "$ext" = "a" ]; then # Re-generation should be done only for Darwin, i.e., MacOS platform plat=`uname -s` if [ $plat = "Darwin" ] then $doit $libcmd $dst fi fi done exit 0 core-wrapper-v1.005-prod-src/etc/make.platform.sunos50000644007671600274300000001333712231222057022600 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.sunos5 ## Purpose: This file is a SunOS 5.x platform makefile. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-xwe # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. # Default warning level is used. ALL_WARNINGS= # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. # This is not used on SunOS platform. NO_DEPRECATED= # Collect all warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) $(NO_DEPRECATED) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. # Sun is a big endian platform. ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. # Sun compiler does not support this, so this is undefined. # STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. # Not needed with Sun compiler, so this is undefined. #INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. # Sun compiler supports this, so this is defined. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=cc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG= NON_ANSI_C_FLAG= C_WARNINGS= # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=CC # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG= NON_ANSI_C_PLUS_FLAG= C_PLUS_WARNINGS=$(WARNINGS) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(C++FLAGS) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. STATIC_LINKING=-dn # Linker flags LDFLAGS=$(ABI) $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=/usr/ccs/bin/ar # Archiver flags AR_GETFLAGS=-xv AR_PUTFLAGS=-rv #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/.make0000755007671600274300000000004212231222057017570 0ustar vladimirrcsbdev#!/bin/sh ./platform.sh exit $? core-wrapper-v1.005-prod-src/etc/Doxyfile-template0000644007671600274300000015002212231222057022172 0ustar vladimirrcsbdev# Doxyfile 1.4.6 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. #PROJECT_NAME = Logger-v1.0 # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. #PROJECT_NUMBER = V1.0 # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. #OUTPUT_DIRECTORY = docs/html/Logger-v1.0 # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. #INPUT = modules/Logger-v1.0 # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Brazilian, Catalan, Chinese, Chinese-Traditional, Croatian, Czech, Danish, # Dutch, Finnish, French, German, Greek, Hungarian, Italian, Japanese, # Japanese-en (Japanese with English messages), Korean, Korean-en, Norwegian, # Polish, Portuguese, Romanian, Russian, Serbian, Slovak, Slovene, Spanish, # Swedish, and Ukrainian. OUTPUT_LANGUAGE = English # This tag can be used to specify the encoding used in the generated output. # The encoding is not always determined by the language that is chosen, # but also whether or not the output is meant for Windows or non-Windows users. # In case there is a difference, setting the USE_WINDOWS_ENCODING tag to YES # forces the Windows encoding (this is the default for the Windows binary), # whereas setting the tag to NO uses a Unix-style encoding (the default for # all platforms other than Windows). USE_WINDOWS_ENCODING = NO # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = "The $name class" \ "The $name widget" \ "The $name file" \ is \ provides \ specifies \ contains \ represents \ a \ an \ the # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = NO # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like the Qt-style comments (thus requiring an # explicit @brief command for a brief description. JAVADOC_AUTOBRIEF = NO # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the DETAILS_AT_TOP tag is set to YES then Doxygen # will output the detailed description near the top, like JavaDoc. # If set to NO, the detailed description appears after the member # documentation. DETAILS_AT_TOP = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = NO # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java # sources only. Doxygen will then generate output that is more tailored for Java. # For instance, namespaces will be presented as packages, qualified scopes # will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # If you use STL classes (i.e. std::string, std::vector, etc.) but do not want to # include (a tag file for) the STL sources as input, then you should # set this tag to YES in order to let doxygen match functions declarations and # definitions whose arguments contain STL classes (e.g. func(std::string); v.s. # func(std::string) {}). This also make the inheritance and collaboration # diagrams that involve STL classes more complete and accurate. BUILTIN_STL_SUPPORT = NO # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = YES # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = YES # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = NO # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = NO # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = YES # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is NO. SHOW_DIRECTORIES = NO # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from the # version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the program writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = NO # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = YES # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = "$file:$line: $text" # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. #INPUT = modules/Logger-v1.0 # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.py FILE_PATTERNS = *.c \ *.cc \ *.cxx \ *.cpp \ *.c++ \ *.d \ *.java \ *.ii \ *.ixx \ *.ipp \ *.i++ \ *.inl \ *.h \ *.hh \ *.hxx \ *.hpp \ *.h++ \ *.idl \ *.odl \ *.cs \ *.php \ *.php3 \ *.inc \ *.m \ *.mm \ *.dox \ *.py \ *.C \ *.CC \ *.C++ \ *.II \ *.I++ \ *.H \ *.HH \ *.H++ \ *.CS \ *.PHP \ *.PHP3 \ *.M \ *.MM \ *.PY # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = YES # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = obj \ lib \ examples \ test \ data # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. Doxygen will compare the file name with each pattern and apply the # filter if there is a match. The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = NO # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES (the default) # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = YES # If the REFERENCES_RELATION tag is set to YES (the default) # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = YES #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = NO # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compressed HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = NO # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # If the GENERATE_TREEVIEW tag is set to YES, a side panel will be # generated containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (for instance Mozilla 1.0+, # Netscape 6.0+, Internet explorer 5.0+, or Konqueror). Windows users are # probably better off using the HTML help feature. GENERATE_TREEVIEW = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = YES # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = latex # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = NO # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = NO # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = rtf # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = man # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = .3 # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. This is useful # if you want to understand what is going on. On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = NO # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_DEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = /usr/bin/perl #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = NO # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = YES # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = YES # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = YES # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = YES # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = YES # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = YES # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = YES # If the CALL_GRAPH and HAVE_DOT tags are set to YES then doxygen will # generate a call dependency graph for every global function or class method. # Note that enabling this option will significantly increase the time of a run. # So in most cases it will be better to enable call graphs for selected # functions only using the \callgraph command. CALL_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The MAX_DOT_GRAPH_WIDTH tag can be used to set the maximum allowed width # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_WIDTH = 1024 # The MAX_DOT_GRAPH_HEIGHT tag can be used to set the maximum allows height # (in pixels) of the graphs generated by dot. If a graph becomes larger than # this value, doxygen will try to truncate the graph, so that it fits within # the specified constraint. Beware that most browsers cannot cope with very # large images. MAX_DOT_GRAPH_HEIGHT = 1024 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that a graph may be further truncated if the graph's # image dimensions are not sufficient to fit the graph (see MAX_DOT_GRAPH_WIDTH # and MAX_DOT_GRAPH_HEIGHT). If 0 is used for the depth value (the default), # the graph is not depth-constrained. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, which results in a white background. # Warning: Depending on the platform used, enabling this option may lead to # badly anti-aliased labels on the edges of a graph (i.e. they become hard to # read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = NO # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES #--------------------------------------------------------------------------- # Configuration::additions related to the search engine #--------------------------------------------------------------------------- # The SEARCHENGINE tag specifies whether or not a search engine should be # used. If set to NO the values of all tags below this one will be ignored. SEARCHENGINE = NO core-wrapper-v1.005-prod-src/etc/fileUpdate.pl0000644007671600274300000001545412231222057021303 0ustar vladimirrcsbdev#!/bin/perl if ($#ARGV < 2) { print "usage: fileUpdate patternlistfile file[file] dir \n"; exit(1); } use File::Copy; use File::Basename; use Time::Local; $listfile = $ARGV[0]; $dir = $ARGV[$#ARGV]; $tmp_in_file = 'tmp.in'; $tmp_out_file = 'tmp.out'; for ($i=1; $i<$#ARGV;$i++) { $infile = $ARGV[$i]; $filename = basename($infile); @comment = get_comment_sign($filename); $outfile = $dir."/".$filename; open(INF,$infile); open(LISTF, $listfile); open(OUTF, ">$tmp_out_file"); # read in each line of the file while ($listline = ) { @array = split(" ",$listline); $array[0]=~ s/\$/\\\$/g; while ($line = ) { if($line =~ $array[0]) { if ($line =~ /FILE/) { put_filename($filename);} elsif ($line =~ /VERSION/) { put_version($array[1]);} elsif ($line =~ /DATE/) { put_date(); put_contact();put_copyright();} else { open(PTNF, $array[1]); if ($#comment==0) { while ($line2 = ) { print OUTF @comment[0],$line2; } } else { print OUTF @comment[0],"\n"; while ($line2 = ) { print OUTF $line2; } print OUTF @comment[1],"\n"; close(PTNF); } } } else { print OUTF $line; } } close(INF); close(OUTF); copy($tmp_out_file,$tmp_in_file); open(INF, $tmp_in_file); open(OUTF,"> $tmp_out_file"); } close(INF); close(LISTF); close(OUTF); copy($tmp_in_file,$outfile); system("rm $tmp_in_file"); system("rm $tmp_out_file"); } exit(0); sub get_comment_sign { my $ext; my @commentsign; my $i; my $filename = $_[0]; my $ext; $i = index($filename,"."); $ext = substr($filename,$i); if ($i!=-1) { # two comment sign if first goes to beginig of comment, the other goes at the # end. one sign - goest to begining of each line of comment for ($ext) { if (/\.c$/) { @commentsign = ("/*","*/"); } elsif (/\.cc$/) { @commentsign = ("/*","*/");} elsif (/\.C$/) { @commentsign = ("/*","*/");} elsif (/\.CC$/) { @commentsign = ("/*","*/");} elsif (/\.cpp$/) { @commentsign = ("/*","*/"); } elsif (/\.CPP$/) { @commentsign = ("/*","*/"); } elsif (/\.cxx$/) { @commentsign = ("/*","*/"); } elsif (/\.CXX$/) { @commentsign = ("/*","*/"); } elsif (/\.h$/) { @commentsign = ("/*","*/"); } elsif (/\.hxx$/) { @commentsign = ("/*","*/"); } elsif (/\.y$/) { @commentsign = ("/*","*/"); } elsif (/\.l$/) { @commentsign = ("/*","*/"); } elsif (/\.f$/) { @commentsign = "C "; } elsif (/\.pl$/) { @commentsign = "#"; } elsif (/\.py$/) { @commentsign = "#"; } elsif (/\.sh$/) { @commentsign = "#"; } elsif (/\.csh$/) { @commentsign = "#"; } } } # print @commentsign[0],"\n"; #firstelement in @commentsign # print $#commentsign,"\n"; #number of elements in array @commentsign return @commentsign; } sub put_filename { my $filename=$_[0]; if ($#comment==0) { print OUTF @comment[0]," FILE: ",$filename,"\n"; } else { print OUTF @comment[0],"\n"; print OUTF "FILE: ",$filename,"\n"; print OUTF @comment[1],"\n"; } } sub put_date { my $date; my $month; my $year; # my $tm = localtime; ($seconds, $minutes, $hours, $dayofmonth, $month, $year, $weekday, $dayofyear, $dst) = localtime(time); # ($day,$month,$year) = (tm->mday,tm->mon, tm->year); if ($#comment==0) { print OUTF @comment[0]," DATE: ",month+1,"/",$dayofmonth,"/",$year+1900,"\n"; } else { print OUTF @comment[0],"\n"; print OUTF "DATE: ",$month+1,"/",$dayofmonth,"/",$year+1900,"\n"; print OUTF @comment[1],"\n"; } } sub put_version { open(PTNF, $_[0]); if ($#comment==0) { while ($line2 = ) { print OUTF @comment[0]," VERSION: ",$line2; } } else { print OUTF @comment[0],"\n"; while ($line2 = ) { print OUTF "VERSION: ",$line2; } print OUTF @comment[1],"\n"; close(PTNF); } } sub put_contact { if ($#comment==0) { print OUTF @comment[0]," Comments and Questions to: sw-help\@rcsb.rutgers.edu","\n"; } else { print OUTF @comment[0],"\n"; print OUTF " Comments and Questions to: sw-help\@rcsb.rutgers.edu","\n"; print OUTF @comment[1],"\n"; close(PTNF); } } sub put_copyright { my $date; my $month; my $year; ($seconds, $minutes, $hours, $dayofmonth, $month, $year, $weekday, $dayofyear, $dst) = localtime(time); if ($#comment==0) { print OUTF @comment[0],"COPYRIGHT 1999-",$year+1900, " Rutgers - The State University of New Jersey","\n"; print OUTF @comment[0],"\n"; print OUTF @comment[0],"This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR","\n"; print OUTF @comment[0],"FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR","\n"; print OUTF @comment[0],"IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE","\n"; print OUTF @comment[0],"SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER","\n"; print OUTF @comment[0],"PROPRIETARY RIGHT.","\n"; print OUTF @comment[0],"\n"; print OUTF @comment[0],"The user of this software shall indemnify, hold harmless and defend","\n"; print OUTF @comment[0],"Rutgers, its governors, trustees, officers, employees, students,","\n"; print OUTF @comment[0],"agents and the authors against any and all claims, suits,","\n"; print OUTF @comment[0],"losses, liabilities, damages, costs, fees, and expenses including","\n"; print OUTF @comment[0],"reasonable attorneys' fees resulting from or arising out of the","\n"; print OUTF @comment[0],"use of this software. This indemnification shall include, but is","\n"; print OUTF @comment[0],"not limited to, any and all claims alleging products liability.","\n"; } else { print OUTF @comment[0],"\n"; print OUTF "COPYRIGHT 1999-",$year+1900, " Rutgers - The State University of New Jersey","\n"; print OUTF "\n"; print OUTF "This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR","\n"; print OUTF "FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR","\n"; print OUTF "IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE","\n"; print OUTF "SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER","\n"; print OUTF "PROPRIETARY RIGHT.","\n"; print OUTF "\n"; print OUTF "The user of this software shall indemnify, hold harmless and defend","\n"; print OUTF "Rutgers, its governors, trustees, officers, employees, students,","\n"; print OUTF "agents and the authors against any and all claims, suits,","\n"; print OUTF "losses, liabilities, damages, costs, fees, and expenses including","\n"; print OUTF "reasonable attorneys' fees resulting from or arising out of the","\n"; print OUTF "use of this software. This indemnification shall include, but is","\n"; print OUTF "not limited to, any and all claims alleging products liability.","\n"; print OUTF @comment[1],"\n"; close(PTNF); } } core-wrapper-v1.005-prod-src/etc/platform.sh0000755007671600274300000001071312231222057021040 0ustar vladimirrcsbdev#!/bin/sh # # File: platform.sh # Original: 6-Aug-97 J. Westbrook # # Copy the platform specific section of the Makefile in # the current directory to: # # Makefile.platform. # # sysid="unknown" release="0.0.0" # # Use uname(1) to figure out what O/S is running. # case `uname -s` in # Check if it is a Windows 2000 platform CYGWIN_NT-5.0) sysid="cygwin" ;; # Check if it is a Windows XP platform CYGWIN_NT-5.1) sysid="cygwin" ;; # Check if it is a Mac OS platform Darwin) # First check if it is clang-xxxx clang_ver=`gcc --version | grep -e "clang-5"` if [[ ! -z $clang_ver ]] then sysid="darwin4" else # Check if it is GCC version 4.x gcc_ver=`gcc --version | grep -e " 4\."` if [[ -z $gcc_ver ]] then # It is not GCC version 4.x. Check if it is GCC version 3.x gcc_ver=`gcc --version | grep -e " 3\."` if [[ -z $gcc_ver ]] then # It is not GCC version 3.x. Check if it is GCC version 2.x gcc_ver=`gcc --version | grep -e "2\."` if [[ -z $gcc_ver ]] then # It is not GCC version 2.x either. Production can not be compiled. sysid="unknown" else # It is GCC version 2.x sysid="darwin2" fi else # It is GCC version 3.x sysid="darwin3" fi else # It is GCC version 4.x sysid="darwin4" fi fi ;; # Check if it is a Linux platform Linux) # Check if it is GCC version 4.x gcc_ver=`gcc --version | grep -e " 4\."` if [[ -z $gcc_ver ]] then # It is not GCC version 4.x. Check if it is GCC version 3.x gcc_ver=`gcc --version | grep -e " 3\."` if [[ -z $gcc_ver ]] then # It is not GCC version 3.x. Check if it is GCC version 2.x gcc_ver=`gcc --version | grep -e "2\."` if [[ -z $gcc_ver ]] then # It is not GCC version 2.x either. Production can not be compiled. sysid="unknown" else # It is GCC version 2.x sysid="gnu2" fi else # It is GCC version 3.x sysid="gnu3" fi else # It is GCC version 4.x sysid="gnu4" fi ;; SunOS) sysid="sunos5" ;; IRIX) release=`/usr/bin/uname -r` case "$release" in 6.*) sysid="sgi6" ;; 5.*) sysid="sgi6" ;; 4.*) sysid="sgi6" ;; *) sysid="unknown" ;; esac ;; IRIX64) release=`/usr/bin/uname -r` case "$release" in 6.*) sysid="sgi6" ;; 5.*) sysid="sgi6" ;; *) sysid="unknown" ;; esac ;; HP-UX) case `uname -m` in 9000/7**) sysid=unknown ;; *) sysid=unknown ;; esac ;; OSF1) sysid="osf" ;; esac # # If system type is unknown, write warning message and exit with 1. # if [ "$sysid" = "unknown" ] ; then echo "Warning: this seems to be an unsupported operating system." echo " " echo "Supported systems are:" echo " SunOS ...... version 4.1.x and 5.2 or higher" echo " Linux ...... any version " echo " SGI IRIX ... version 5.3-6.4" # echo " HP-UX ...... version 9.x, on HP9000/7xx computers" exit 1 fi echo "Using platform specific configuration for system: $sysid" # # Create source filename, test for presence. # source=make.platform.$sysid if [ ! -r "$source" ] ; then echo "Can't locate the following file:" echo " " echo " $source" echo " " exit 1 fi # # Copy the file. # dest=Makefile.platform #echo "Copying $source" #echo " to $dest" rm -f $dest cp $source $dest # Check if make is GNU make make_prog=`make --version 2>&1 | grep -e "GNU"` if [ x"$make_prog" = x ] then echo echo "Critical Build Error: GNU Make not accessible!" echo " GNU Make must be accessible in order to build this software." echo " If GNU make is already installed on this platform, make it" echo " accessible to this user. If not installed, please install it." echo exit 1 fi # Add source distribution preparation statements to the end of the # platform makefile. echo >> $dest echo "# Added by platform.sh script" >> $dest echo EXPORT=perl ../../etc/fileUpdate.pl >> $dest echo EXPORT_LIST=../../etc/export_list >> $dest echo EXPORT_DIR=export_dir >> $dest echo "Platform configuration done." exit 0 core-wrapper-v1.005-prod-src/etc/binary.sh0000755007671600274300000000220512231222057020475 0ustar vladimirrcsbdev#!/bin/sh # # File: binary.sh # # Purpose: Prepares binary data from the compressed ASCII data. # # Assumptions: Script is started from within the etc directory. # Change mode of data directory recursively to allow full access. chmod -R 777 ../data # Go to ASCII data directory cd ../data/ascii # Unbundle ASCII data files echo Extracting ASCII data files... for file in `ls *.gz` do gunzip $file done echo Done. echo Creating binary data files from ASCII data files. Please wait... # Go to root module directory cd ../.. # Get component.cif from data/ascii directory cp data/ascii/component.cif . # Create component.odb ./bin/connect -all # Move the result to the binary directory mv component_new.odb data/binary/component.odb # Cleanup all files rm -f component_all.cif rm -f component.cif rm -f connect_admin.err rm -f CifParser.log # Start main binary production ./bin/binary_main -dic -path . # Cleanup all files rm -f CifParser.log rm -f DDLParser.log rm -f DICParser.log # Change mode of data directory recursively to allow full access. # This is so that the newly created files are included. chmod -R 777 data echo Done. core-wrapper-v1.005-prod-src/etc/make.platform.cygwin0000644007671600274300000001320612231222057022637 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.cygwin ## Purpose: This file is a Cygwin platform makefile that supports GNU 3.x ## compiler suite. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED=-Wno-deprecated # Collect all general warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. #ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform PLATFORM_OS=-DCYG_WIN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION= # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG= C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG= NON_ANSI_C_PLUS_FLAG=-traditional-cpp C_PLUS_WARNINGS=$(WARNINGS) $(NO_DEPRECATED) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(NO_DEPRECATED) \ $(DEFINES) $(INCLUDES) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. STATIC_LINKING=-static # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/createdoc.sh0000755007671600274300000000305012231222057021141 0ustar vladimirrcsbdev#!/bin/sh # # File: createdoc.sh # # Purpose: For all source modules in the production, creates documentation # from the source files. # # Assumptions: Script is started from within the etc directory. # See if doxygen is installed and report error if it is not Doxygen=$(which doxygen) if [ x"$Doxygen" = x ] then echo doxygen not found. Please make doxygen tool available to this script! exit 1; fi # Go to the base production directory cd .. # If it does not exist, create root documentation directory if [[ ! -e docs ]]; then mkdir docs; fi # If it does not exist, create doxygen configuration files directory if [[ ! -e docs/doxyfiles ]]; then mkdir docs/doxyfiles; fi # If it does not exist, create root modules documentation directory if [[ ! -e docs/modules ]]; then mkdir docs/modules; fi # Read all the modules from local/modules.txt ModFile=./local/modules.txt while read One Two ModName ModTag; do # For each module, create module doxygen configuration file echo PROJECT_NAME = $ModName-$ModTag >> docs/doxyfiles/Doxyfile-$ModName-$ModTag echo PROJECT_NUMBER = $ModTag >> docs/doxyfiles/Doxyfile-$ModName-$ModTag echo OUTPUT_DIRECTORY = docs/modules/$ModName-$ModTag >> docs/doxyfiles/Doxyfile-$ModName-$ModTag echo INPUT = ./$ModName-$ModTag >> docs/doxyfiles/Doxyfile-$ModName-$ModTag cat etc/Doxyfile-template >> docs/doxyfiles/Doxyfile-$ModName-$ModTag # For each module run doxygen to generate documentation doxygen docs/doxyfiles/Doxyfile-$ModName-$ModTag done < $ModFile echo Done. core-wrapper-v1.005-prod-src/etc/initlib.sh0000755007671600274300000000067112231222057020650 0ustar vladimirrcsbdev#!/bin/sh # # File: initlib.sh # # Purpose: Create the aggregate library if it is not already present. # # Input: The library which is copied to the aggregate library, if aggregate # library is to be created. AGGREGATE_LIB=all.a if [ -f ${AGGREGATE_LIB} ] then # Just a dummy statement to simply fill in the "then" part test ${AGGREGATE_LIB} else # Copy the input file to the aggregate library cp $1 ${AGGREGATE_LIB} fi core-wrapper-v1.005-prod-src/etc/make.platform.darwin20000644007671600274300000000402512231222057022704 0ustar vladimirrcsbdev## ## File: make.platform.darwin2 ## #----------------------------------------------------------------------------- # ANSI C/C++ compiler flags #----------------------------------------------------------------------------- # Definitions: # # -DINCL_TEMPLATE_SRC to include template method definitions in # template header files. (needed for GNU compilers) CC = gcc CCC = g++ EXT = C ABI = -DBIG_ENDIAN_PLATFORM G++INCL = -I/usr/include/gcc/darwin/2.95.2 #G++INCL = HAVE_STRCASECMP = -DHAVE_STRCASECMP #HAVE_STRCASECMP = CFLAGS = $(OPT) -ansi $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) $(HAVE_STRCASECMP) CFLAGS_NONANSI = $(OPT) -traditional-cpp $(ABI) $(LDEFINES) $(LINCLUDES)$(G++INCL) $(HAVE_STRCASECMP) CFLAGS_NONANSI = $(OPT) $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) $(HAVE_STRCASECMP) C++FLAGS = $(OPT) -ansi -DINCL_TEMPLATE_SRC $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) $(HAVE_STRCASECMP) C++FLAGS_NONANSI = $(OPT) -traditional-cpp -DINCL_TEMPLATE_SRC $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) $(HAVE_STRCASECMP) C++FLAGS_RELAXED = $(C++FLAGS) LDFLAGS = $(ABI) -w XLIBS = -lX11 -lXext AR = ar AR_GETFLAGS = xv AR_PUTFLAGS = rcvs #----------------------------------------------------------------------------- # Fortran 77 compiler flags #----------------------------------------------------------------------------- F77 = /usr/bin/f77 F77_LINKER = /usr/bin/f77 FFLAGS = -O -u F77LIBS = #----------------------------------------------------------------------------- # Other utilities #----------------------------------------------------------------------------- INSTALL = ../etc/cifinstall INSTALLOPTS = -m 0444 STRIP = strip RANLIB = ar ts SHELL = /bin/sh ## ## #BISON++ = /local/bin/bison++ BISON++ = ../bin/bison++ YACC = bison YACCFLAGS = -d -v LEX = flex LEXFLAGS = -Cfr ## ## EXPORT = perl ../etc/fileUpdate.pl EXPORT_LIST = ../etc/export_list EXPORT_DIR = export_dir core-wrapper-v1.005-prod-src/etc/make.platform.darwin30000644007671600274300000001325612231222057022713 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.darwin3 ## Purpose: This file is a Mac OS platform makefile that supports GNU 3.x ## compiler suite. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED= # Collect all warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) $(NO_DEPRECATED) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. # Mac is a big endian platform. ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform # Not set since this is not SunOS platform. #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG=-traditional-cpp C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-ansi NON_ANSI_C_PLUS_FLAG=-traditional-cpp C_PLUS_WARNINGS=$(WARNINGS) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(C++FLAGS) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. # On Mac, static linking is not supported. STATIC_LINKING= # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=ar ts #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/exportPackage.pl0000644007671600274300000000062112231222057022004 0ustar vladimirrcsbdev#!/bin/perl use File::Basename; $dir = `pwd`; $base = basename($dir); chomp($base); open(INF,$ARGV[0]); chomp($version = ); $base =~ m/-v/g; $i1= pos $base; $base =~ m/-/g; $i2= pos $base; $base2=substr($base,0,$i1).$version.substr($base,$i2-1).'-src'; $old_dir=$ARGV[1]; system("mv $old_dir $base2"); system("tar -cf - $base2 | gzip -cf - > $base2'.tar.gz'"); system("rm -rf $base2"); exit(0); core-wrapper-v1.005-prod-src/etc/make.platform.darwin40000644007671600274300000001332612231222057022712 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.darwin4 ## Purpose: This file is a Mac OS platform makefile that supports GNU 4.x ## compiler suite. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED=-Wno-deprecated # Collect all general warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. # Mac is a big endian platform. ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform # Not set since this is not SunOS platform. #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG= C_WARNINGS=$(ALL_WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-ansi NON_ANSI_C_PLUS_FLAG= C_PLUS_WARNINGS=$(WARNINGS) $(NO_DEPRECATED) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(DEFINES) $(INCLUDES) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. # On Mac, static linking is not supported. STATIC_LINKING= # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=ar ts #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/make.platform.sgi60000644007671600274300000001452212231222057022211 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.sgi6 ## Purpose: This file is an SGI 6.5 platform makefile. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ## In case of SGI, this is set to instruct the compiler to generate ## the default ABI (which is most often the new 32-bit). ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. # RCSB compiler does not support this feature. WARNINGS_AS_ERRORS= # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-w2 # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. # This is not used on SGI platform. NO_DEPRECATED= # Collect all warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) $(NO_DEPRECATED) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. # SGI is a big endian platform. ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if platform requires special handling. PLATFORM_OS=-DIRIX_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. # SGI compiler does not support this, so this is undefined. #STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. # Not needed with SGI compiler, so this is undefined. #INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. # SGI compiler does not support this, so this is undefined. #PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=cc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG=-xansi C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=CC # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-LANG:std NON_ANSI_C_PLUS_FLAG=-xansi # Only the default warnings are used. C_PLUS_WARNINGS= # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # This limits the maximum size to 6000 basic blocks of an optimized routine. LIMIT=-OPT:Olimit=7000 # This instructs the compiler to instantiate only the templates used in # the compilation unit. TEMPL=-ptused # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(LIMIT) \ $(DEFINES) $(INCLUDES) $(TEMPL) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(LIMIT) $(DEFINES) $(INCLUDES) $(TEMPL) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB # In case of SGI, eliminate the warning #3203 that reports non-reachable # code statements. C++FLAGS_RELAXED=-woff 3203 $(C++FLAGS_NONANSI) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. # On SGI, static linking is not supported. STATIC_LINKING= # Linker flags LDFLAGS=$(ABI) -LANG:std -Wl,-w $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/make.platform.gnu20000644007671600274300000000336212231222057022214 0ustar vladimirrcsbdev ## ## File: make.platform.gnu2 ## #----------------------------------------------------------------------------- # ANSI C/C++ compiler flags #----------------------------------------------------------------------------- # Definitions: # # -DINCL_TEMPLATE_SRC to include template method definitions in # template header files. (needed for GNU compilers) CC = gcc CCC = g++ EXT = C ABI = -Wall G++INCL = CFLAGS = $(OPT) -ansi $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) CFLAGS_NONANSI = $(OPT) $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) C++FLAGS = $(OPT) -ansi -DINCL_TEMPLATE_SRC $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) C++FLAGS_NONANSI = $(OPT) -traditional-cpp -DINCL_TEMPLATE_SRC -DHAVE_STRCASECMP $(ABI) $(LDEFINES) $(LINCLUDES) $(G++INCL) C++FLAGS_RELAXED = $(C++FLAGS_NONANSI) LDFLAGS = $(ABI) -w -static XLIBS = -lX11 -lXext AR = ar AR_GETFLAGS = xv AR_PUTFLAGS = rcvs #----------------------------------------------------------------------------- # Fortran 77 compiler flags #----------------------------------------------------------------------------- F77 = /usr/bin/f77 F77_LINKER = /usr/bin/f77 FFLAGS = -O -u F77LIBS = #----------------------------------------------------------------------------- # Other utilities #----------------------------------------------------------------------------- INSTALL = ../etc/cifinstall INSTALLOPTS = -m 0444 STRIP = strip RANLIB = true SHELL = /bin/sh ## ## BISON++ = ../bin/bison++ YACC = bison YACCFLAGS = -d -v -l LEX = flex LEXFLAGS = -Cfr -L ## ## EXPORT = perl ../etc/fileUpdate.pl EXPORT_LIST = ../etc/export_list EXPORT_DIR = export_dir core-wrapper-v1.005-prod-src/etc/make.platform.template0000644007671600274300000001324412231222057023154 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.template ## Purpose: This file is a template makefile. The purpose of this file ## is to show how a new platform specific makefile should be ## constructed and what options are to be specified. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED=-Wno-deprecated # Collect all warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) $(NO_DEPRECATED) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. #ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG= C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) \ $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-ansi NON_ANSI_C_PLUS_FLAG=-traditional-cpp C_PLUS_WARNINGS=$(WARNINGS) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) $(DEFINES) \ $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(NON_ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(C++FLAGS) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. STATIC_LINKING=-static # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/make.platform.gnu30000644007671600274300000001324212231222057022213 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.gnu3 ## Purpose: This file is a Linux platform makefile that supports GNU 3.x ## compiler suite. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED=-Wno-deprecated # Collect all general warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. #ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG= C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(PIC) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(PIC) $(NON_ANSI_C_FLAG) $(C_WARNINGS) \ $(DEFINES) $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-ansi NON_ANSI_C_PLUS_FLAG=-traditional-cpp C_PLUS_WARNINGS=$(WARNINGS) $(NO_DEPRECATED) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(PIC) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(PIC) $(NON_ANSI_C_PLUS_FLAG) \ $(C_PLUS_WARNINGS) $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(OPT) $(ABI) $(PIC) $(ANSI_C_PLUS_FLAG) $(NO_DEPRECATED) \ $(DEFINES) $(INCLUDES) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. STATIC_LINKING=-static # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) LDFLAGS_NO_STATIC=$(ABI) -w # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/export_list0000644007671600274300000000011012231222057021142 0ustar vladimirrcsbdev$$LICENSE ../../etc/LICENSE $$FILE $$DATE $$VERSION ../../local/VERSION core-wrapper-v1.005-prod-src/etc/make.platform.gnu40000644007671600274300000001321712231222057022216 0ustar vladimirrcsbdev########################################################################## ## ## File: make.platform.gnu4 ## Purpose: This file is a Linux platform makefile that supports GNU 4.x ## compiler suite. ## ########################################################################## #-----Lexer and Parser section-------------------------------------------# # Lexer executable LEX=flex # Lexer flags LEXFLAGS=-Cfr -L # Parser executable YACC=bison # Parser flags YACCFLAGS=-d -v -l #------------------------------------------------------------------------# #-----Compilers section--------------------------------------------------# ## ABI ## This part defines an application binary interface to be used with the ## compiler suite. ABI= ## Warnings flags ## This part defines warnings related flags # WARNINGS_AS_ERRORS defines flags to instruct all compilers to treat all # warnings as errors. WARNINGS_AS_ERRORS=-Werror # ALL_WARNINGS defines flags to instruct all compilers to report all # warnings. ALL_WARNINGS=-Wall # NO_DEPRECATED defines flags to instruct C++ compiler not to report # warnings about deprecated constructs still used in C++ code. NO_DEPRECATED=-Wno-deprecated # Collect all general warnings related flags WARNINGS=$(WARNINGS_AS_ERRORS) $(ALL_WARNINGS) ## Platform specifics ## This part defines platform specific information # Endianess. # Should be defined only for big endian platforms. Otherwise # it must be left undefined, which indicates little endian platform. #ENDIANESS=-DBIG_ENDIAN_PLATFORM # OS indicator. Should be defined only if SunOS is the platform #PLATFORM_OS=-DSUN_OS # Collect all platform related flags PLATFORM=$(ENDIANESS) $(PLATFORM_OS) ## Compiler capabilities/restrictions related defines ## This part defines variables based on the capabilities or restrictions ## of the compiler suite used on the platform. # If STRCASECMP_OPTION is defined, that indicates that the compiler # suite/supporting libraries support strcasecmp() function. STRCASECMP_OPTION=-DHAVE_STRCASECMP # If INCL_TEMPLATE_SRC_OPTION is defined, that indicates that # compiler must include template method definition in template # header files in order to properly compile templates. INCL_TEMPLATE_SRC_OPTION=-DINCL_TEMPLATE_SRC # If PLACEMENT_NEW_OPTION is defined, that indicates that the compiler # suite/supporting libraries support placement new/delete operators. PLACEMENT_NEW_OPTION=-DHAVE_PLACEMENT_NEW # Collect all compiler capabilities/restrictions COMPILER=$(STRCASECMP_OPTION) $(INCL_TEMPLATE_SRC_OPTION) \ $(PLACEMENT_NEW_OPTION) # Collect all global defines GDEFINES=$(PLATFORM) $(COMPILER) # Collect all defines from global defines and defines specified in # module makefile DEFINES=$(GDEFINES) $(LDEFINES) ## Global include directories GINCLUDES= # Collect all include directories from global include directories and # include directories specified in module makefile INCLUDES=$(LINCLUDES) $(GINCLUDES) ## C compiler ## This part defines C compiler information # C compiler executable CC=gcc # C compiler ANSI/NON-ANSI flags ANSI_C_FLAG=-ansi NON_ANSI_C_FLAG= C_WARNINGS=$(WARNINGS) # C compiler flags CFLAGS=$(OPT) $(ABI) $(PIC) $(ANSI_C_FLAG) $(C_WARNINGS) $(DEFINES) $(INCLUDES) CFLAGS_NONANSI=$(OPT) $(ABI) $(PIC) $(NON_ANSI_C_FLAG) $(DEFINES) $(INCLUDES) ## C++ compiler ## This part defines C++ compiler information # C++ compiler executable CCC=g++ # C++ compiler ANSI/NON-ANSI flags ANSI_C_PLUS_FLAG=-ansi NON_ANSI_C_PLUS_FLAG=-traditional-cpp C_PLUS_WARNINGS=$(WARNINGS) $(NO_DEPRECATED) # This variable specifies how to compile the C code. If it is set to C, # that indicates that C code will be compiled with the C++ compiler. # Otherwise it will be compiled with C compiler. EXT=C # C++ compiler flags C++FLAGS=$(OPT) $(ABI) $(PIC) $(ANSI_C_PLUS_FLAG) $(C_PLUS_WARNINGS) \ $(DEFINES) $(INCLUDES) C++FLAGS_NONANSI=$(OPT) $(ABI) $(PIC) $(NON_ANSI_C_PLUS_FLAG) \ $(C_PLUS_WARNINGS) $(DEFINES) $(INCLUDES) # C++FLAGS_RELAXED should be set to avoid warnings reported by third party # source code that is not maintained by PDB C++FLAGS_RELAXED=$(OPT) $(ABI) $(PIC) $(ANSI_C_PLUS_FLAG) $(NO_DEPRECATED) \ $(DEFINES) $(INCLUDES) ## Fortran compiler ## This part defines Fortran compiler information # Fortran compiler executable F77=f77 # Fortran compiler flags FFLAGS=-O -u # Additional Fortran libraries F77LIBS= #------------------------------------------------------------------------# #-----Linkers section----------------------------------------------------# # Static linking option. If not defined, dynamic linking is used. STATIC_LINKING=-static # Linker flags LDFLAGS=$(ABI) -w $(STATIC_LINKING) LDFLAGS_NO_STATIC=$(ABI) -w # Fortran linker F77_LINKER=f77 #------------------------------------------------------------------------# #-----Archiver section---------------------------------------------------# # Archiver executable AR=ar # Archiver flags AR_GETFLAGS=xv AR_PUTFLAGS=rcvs #------------------------------------------------------------------------# #-----Ranlib-------------------------------------------------------------# RANLIB=true #------------------------------------------------------------------------# #-----Installer----------------------------------------------------------# INSTALL=../etc/cifinstall INSTALLOPTS=-m 0444 #------------------------------------------------------------------------# #-----Stripper-----------------------------------------------------------# STRIP=strip #------------------------------------------------------------------------# #-----Shell--------------------------------------------------------------# SHELL=/bin/sh #------------------------------------------------------------------------# core-wrapper-v1.005-prod-src/etc/checkout.sh0000755007671600274300000000112712231222057021020 0ustar vladimirrcsbdev#!/bin/sh # This script checks out from repository the modules needed to build the # production. # To run the script do the following: # checkout.sh # # Arguments: # None. cd .. echo echo -------- Removing temporary etc directory -------- echo rm -rf etc ModFile=./local/modules.txt echo -------- Getting the modules -------- echo while read ModName ModTag; do echo ---------- Getting version $ModTag of module $ModName ---------- if [ "$ModTag" = "Latest" ]; then cvs co $ModName else cvs co -r $ModTag $ModName fi done < $ModFile cd etc exit 0 core-wrapper-v1.005-prod-src/common/0000755007671600274300000000000012231222123017362 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/common/include/0000755007671600274300000000000012231222115021006 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/common/include/RcsbFile.h0000644007671600274300000000074412231222060022654 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef RCSBFILE_H #define RCSBFILE_H #include #include class RcsbFile { public: static const std::string DIR_SEPARATOR; static bool IsEmpty(std::ofstream& fileStream); static void Delete(const std::string& fileName); static void RelativeFileName(std::string& relName, const std::string& absName); private: RcsbFile(); ~RcsbFile(); }; #endif // RCSBFILE_H not defined core-wrapper-v1.005-prod-src/common/include/Serializer.h0000644007671600274300000001304012231222060023265 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef SERIALIZER_H #define SERIALIZER_H #include #include #include #include "rcsb_types.h" #include "BlockIO.h" const int NO_TYPE = 0; // This is reserved const unsigned int STRINGS_TYPE = 1; const unsigned int STRING_TYPE = 2; const int INT_TYPE = 3; const int LONG_TYPE = 4; const int FLOAT_TYPE = 5; const int DOUBLE_TYPE = 6; const unsigned int WORD_TYPE = 7; const unsigned int WORDS_TYPE = 8; const unsigned int UWORD_TYPE = 9; const unsigned int UWORDS_TYPE = 10; const int INDEX_INCREMENT = 1024; enum eFileMode { NO_MODE = 0, READ_MODE, CREATE_MODE, UPDATE_MODE, VIRTUAL_MODE }; class Serializer { public: // Constructors and destructor Serializer(const std::string& fileName, const eFileMode fileMode, const bool verbose = false); ~Serializer(); inline unsigned int GetNumDataIndices(); // Read methods UInt32 ReadUInt32(const UInt32 index); void ReadUInt32s(std::vector& UInt32s, const UInt32 index); void ReadString(std::string& retString, const UInt32 index); void ReadStrings(std::vector& theStrings, const UInt32 index); // Write methods UInt32 WriteUInt32(const UInt32 theWord); UInt32 WriteUInt32s(const std::vector& theWords); UInt32 WriteString(const std::string& theString); UInt32 WriteStrings(const std::vector& theStrings); // Update methods UInt32 UpdateUInt32(const UInt32 theWord, const UInt32 oldIndex); UInt32 UpdateUInt32s(const std::vector& theWords, const UInt32 oldIndex); UInt32 UpdateString(const std::string& theString, const UInt32 oldIndex); UInt32 UpdateStrings(const std::vector& theStrings, const UInt32 oldIndex); private: typedef struct { // Block number of the start of the indices info UInt32 fileIndexBlock; // Number of blocks that hold the indices UInt32 fileIndexNumBlocks; // Total size in bytes of all indices UInt32 fileIndexLength; // Number of indices UInt32 numIndices; // Reserved information UInt32 reserved[3]; // File version UInt32 version; } tFileHeader; // Represents an entry index. Entry is a value of some type that has // been stored in to the file. Index shows entry location (in which // block and offset from the start of the block), its length, dataType. typedef struct { UInt32 blockNumber; // Block in which data is located UInt32 offset; // Data offset in the block UInt32 length; // The length of the data UInt32 dataType; // Type of data UInt32 vLength; // Virtual length (length adjusted for word size) UInt32 reserved[3]; } EntryIndex; static bool _littleEndian; static const UInt32 _version = 1; static const UInt32 _indicesPerBlock = BLKSIZE / sizeof(EntryIndex); // An array of index entries (i.e., these are indices) std::string _fileName; // Stored in block 0, this holds the info about the index tFileHeader _fileHeader; std::vector _indices; std::ofstream _log; bool _verbose; UInt32 _currentBlock; // The current block number of the current buffer UInt32 _currentOffset; // The offset into the current buffer char* _buffer; eFileMode _mode; BlockIO _theBlock; // A block for doing read/write a block at a time void Init(); void WriteUInt32AtIndex(const UInt32 theWord, const UInt32 index); void WriteUInt32sAtIndex(const std::vector& Words, const UInt32 index); void WriteStringAtIndex(const std::string& theString, const UInt32 index); void WriteStringsAtIndex(const std::vector& theStrings, const UInt32 index); void Delete(const UInt32 index); void GetLastDataBuffer(void); void GetDataBufferAtIndex(const UInt32 index); void _GetHeader(const char* where); void _PutHeader(char* where); void _GetIndex(EntryIndex& outIndex, const char* where); void _PutIndex(const EntryIndex& inIndex, char* where); UInt32 _GetUInt32(const char* where); void _PutUInt32(const UInt32 inWord, char* where); void SwapHeader(tFileHeader& out, const tFileHeader& in); void SwapIndex(EntryIndex& out, const EntryIndex& in); UInt32 SwapUInt32(const UInt32 theWord); void _ReadFileHeader(); void _WriteFileHeader(); void AllocateIndices(const UInt32 index); UInt32 ReadBlock(const UInt32 blockNum); UInt32 WriteBlock(const UInt32 blockNum); char* GetWritingPoint(const UInt32 index); void WriteLast(const char* const where); void SetVirtualLength(const UInt32 index); int _fd; // The file descriptor of the file that is opened, -1 if unopened UInt32 _numBlocksIO; // The number of blocks in the currently opened file UInt32 _currentBlockIO; // The block that is currently read into buffer void OpenFileIO(const std::string& filename, const eFileMode fileMode); void CloseFileIO(); inline UInt32 GetCurrentBlockNumberIO() const; inline UInt32 GetNumBlocksIO() const; void PrintIndex(); void PrintIndexPosition(const UInt32 position); void DumpFile(); void PrintBuffer(); }; inline UInt32 Serializer::GetNumDataIndices() { return (_indices.size()); } inline UInt32 Serializer::GetCurrentBlockNumberIO() const { return (_currentBlockIO); } inline UInt32 Serializer::GetNumBlocksIO() const { return (_numBlocksIO); } #endif core-wrapper-v1.005-prod-src/common/include/GenCont.h0000644007671600274300000000103612231222060022513 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef GENCONT_H #define GENCONT_H #include #include #include "GenString.h" class GenCont { public: static bool IsInVector(const std::string& element, const std::vector& contVector, const Char::eCompareType compareType = Char::eCASE_SENSITIVE); static bool IsInVectorCi(const std::string& element, const std::vector& contVector); private: GenCont(); ~GenCont(); }; #endif // GENCONT_H not defined core-wrapper-v1.005-prod-src/common/include/mapped_ptr_vector.h0000644007671600274300000000515112231222060024675 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file mapped_ptr_vector.h */ #ifndef MAPPED_PTR_VECTOR_H #define MAPPED_PTR_VECTOR_H #include #include #include /** ** This is a container of pointers to objects. The container maintains the ** order of the inserted elements (as vector does), but it provides for ** efficient element access, search, serialization and deserialization. ** Object names must be unique, i.e., for any two object names in the container ** operator==() must yield false. */ template > class mapped_ptr_vector { private: // The first integer is the index in _vector // The second integer is the index in the file typedef std::map, StringCompareT > tIndex; tIndex _index; std::vector _vector; std::string _currentName; std::pair _currentIndices; bool is_equal(const std::string& first, const std::string& second, const typename tIndex::key_compare& keyComp) const; public: mapped_ptr_vector(); mapped_ptr_vector(const StringCompareT& cmp); mapped_ptr_vector(const mapped_ptr_vector& inMappedVector); ~mapped_ptr_vector(); void operator=(const mapped_ptr_vector& inMappedVector); unsigned int size() const; bool empty() const; void clear(); bool operator==(const mapped_ptr_vector& inMappedVector); void push_back(T* inP, const unsigned int fileIndex = 0); void push_back(const std::string& name, const unsigned int fileIndex = 0); void push_back(const std::vector& names, const std::vector& fileIndices); void push_back(const std::vector& names); /// Associate the object pointer to already entered object name void set(T* inP); T& operator[](unsigned int index); T& operator[](const std::string& name); // When not found, returns size() unsigned int find(const std::string& name); void rename(const std::string& oldName, const std::string& newName); /// Removes object pointer void erase(const std::string& name); /// Is object de-serialized bool is_read(const std::string& name); /// De-serialize the object void read(const std::string& name); /// Serialize the object unsigned int write(const std::string& name); std::pair get_indices(const std::string& name); std::string get_name(const unsigned int index); void get_sorted_indices(std::vector& sortedIndices); }; #endif core-wrapper-v1.005-prod-src/common/include/rcsb_types.h0000644007671600274300000000115112231222060023331 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef RCSB_TYPES_H #define RCSB_TYPES_H // Basic types typedef char SInt8; typedef unsigned char UInt8; typedef short int SInt16; typedef unsigned short int UInt16; typedef int SInt32; typedef unsigned int UInt32; // Basic types sizes in octets const UInt8 UINT32_SIZE = sizeof(UInt32); enum eTypeCode { eTYPE_CODE_NONE = 0, eTYPE_CODE_INT, // 1 eTYPE_CODE_FLOAT, // 2 eTYPE_CODE_STRING, // 3 eTYPE_CODE_TEXT, // 4 eTYPE_CODE_DATETIME, // 5 eTYPE_CODE_BIGINT // 6 }; #endif // RCSB_TYPES_H not defined core-wrapper-v1.005-prod-src/common/include/RcsbPlatform.h0000644007671600274300000000051712231222060023557 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef RCSBPLATFORM_H #define RCSBPLATFORM_H #include "rcsb_types.h" class RcsbPlatform { public: RcsbPlatform(); ~RcsbPlatform(); static bool IsLittleEndian(); private: static const UInt16 _ENDIANNESS_TEST_INT; }; #endif // RCSBPLATFORM_H not defined core-wrapper-v1.005-prod-src/common/include/GenString.h0000644007671600274300000001346612231222060023070 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef GENSTRING_H #define GENSTRING_H #include #include /** ** \class Char ** ** \brief Generic character class that contains character related methods. ** ** This class is a static class that contains generic character related utility ** methods. */ class Char { public: enum eCompareType { eCASE_SENSITIVE = 0, eCASE_INSENSITIVE, eWS_INSENSITIVE, // But case-sensitive eAS_INTEGER }; static char ToLower(const char c); static char ToUpper(const char c); static bool IsCiLess(const char c1, const char c2); static bool IsWhiteSpace(const char c); static bool IsDigit(const char c); }; /** ** \class CharLess ** ** \brief Public class that encapsulates character comparison. ** ** This class encapsulates character comparison. It supports the following ** compare types: case-sensitive and case-insensitive. */ class CharLess { public: CharLess(Char::eCompareType compareType = Char::eCASE_SENSITIVE); CharLess& operator=(const CharLess& in); bool operator()(const char c1, const char c2) const; inline Char::eCompareType GetCompareType(); private: Char::eCompareType _compareType; }; /** ** \class CharEqualTo ** ** \brief Public class that encapsulates generic character equal_to functor. ** ** This class is equal_to functor for generic character. It supports the ** following compare types: case-sensitive and case-insensitive. */ class CharEqualTo : public std::binary_function { public: CharEqualTo(Char::eCompareType compareType = Char::eCASE_SENSITIVE); CharEqualTo& operator=(const CharEqualTo& in); bool operator()(const char c1, const char c2) const; inline Char::eCompareType GetCompareType(); private: Char::eCompareType _compareType; }; class WhiteSpace : public std::unary_function { public: bool operator()(const char c) const; bool operator()(const char c1, const char c2) const; }; /** ** \class StringLess ** ** \brief Public class that encapsulates string comparison. ** ** This class encapsulates string comparison. It supports the following ** compare types: case-sensitive, case-insensitive and as-integer. */ class StringLess { public: StringLess(Char::eCompareType compareType = Char::eCASE_SENSITIVE); StringLess& operator=(const StringLess& in); bool operator()(const std::string& s1, const std::string& s2) const; inline Char::eCompareType GetCompareType(); private: Char::eCompareType _compareType; }; /** ** \class StringEqualTo ** ** \brief Public class that encapsulates generic string equal_to functor. ** ** This class is equal_to functor for generic strings. It supports the ** following compare types: case-sensitive, case-insensitive and as-integer. */ class StringEqualTo : public std::binary_function { public: StringEqualTo(Char::eCompareType compareType = Char::eCASE_SENSITIVE); StringEqualTo& operator=(const StringEqualTo& in); bool operator()(const std::string& s1, const std::string& s2) const; inline Char::eCompareType GetCompareType(); private: Char::eCompareType _compareType; }; /** ** \class String ** ** \brief Generic string class that contains string related utility methods. ** ** This class is a static class that contains generic string related utility ** methods, such as: converting string to uppercase/lowercase, removing ** whitespaces, converting strings to/from integers/real numbers, determining ** if string a number, determining whether strings are equal, escaping and ** unescaping. */ class String { public: static void LowerCase(const std::string& inString, std::string& outString); static void LowerCase(std::string& inOutString); static void UpperCase(const std::string& inString, std::string& outString); static void UpperCase(std::string& inOutString); static void RemoveWhiteSpace(const std::string& inString, std::string& outString); static std::string IntToString(int inInteger); static std::string DoubleToString(double inDouble); static int StringToInt(const std::string& inString); static double StringToDouble(const std::string& inString); static bool IsScientific(const std::string& number); static void ToFixedFormat(std::string& fixedFormat, const std::string& number); static bool StringToBoolean(const std::string& inString); static bool IsNumber(const std::string& inString); static bool IsCiEqual(const std::string& firstString, const std::string& secondString); static bool IsEqual(const std::string& firstString, const std::string& secondString, const Char::eCompareType compareType); static void StripLeadingWs(std::string& resString); static void StripTrailingWs(std::string& resString); static void StripAndCompressWs(std::string& resString); static void rcsb_clean_string(std::string& theString); static void UnEscape(std::string& outStr, const std::string& inStr); static void Replace(std::string& resString, const std::string& fromStr, const std::string& toStr); private: static std::string::const_iterator GetExpValue(int& expValue, const std::string::const_iterator& beg, const std::string::const_iterator& end); static void GetMantissa(std::string& mantissa, int& addExpValue, const std::string::const_iterator& beg, const std::string::const_iterator& end); static void ScientificNumberToFixed(std::string& fixed, const bool isPositive, const std::string& mantissa, const int exponent); }; inline Char::eCompareType StringLess::GetCompareType() { return (_compareType); } inline Char::eCompareType StringEqualTo::GetCompareType() { return (_compareType); } #endif core-wrapper-v1.005-prod-src/common/include/Exceptions.h0000644007671600274300000000614712231222060023307 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file Exceptions.h ** ** Declarations of exceptions in RCSB code. */ #ifndef EXCEPTIONS_H #define EXCEPTIONS_H #include #include /// Base class for all RCSB exceptions class RcsbException : public std::exception { protected: std::string _message; public: RcsbException(const std::string& message = std::string(), const std::string& location = std::string()); ~RcsbException() throw(); void AppendMessage(const std::string& message = std::string(), const std::string& location = std::string()); const char* what() const throw(); }; /// Empty value exception (e.g. NULL pointer, empty string) class EmptyValueException : public RcsbException { public: EmptyValueException(const std::string& message = std::string(), const std::string& location = std::string()); ~EmptyValueException() throw(); }; /// Object not found (thrown everywhere except from .find() methods) class NotFoundException : public RcsbException { public: NotFoundException(const std::string& message = std::string(), const std::string& location = std::string()); ~NotFoundException() throw(); }; /// Object already exists class AlreadyExistsException : public RcsbException { public: AlreadyExistsException(const std::string& message = std::string(), const std::string& location = std::string()); ~AlreadyExistsException() throw(); }; /// Empty container class EmptyContainerException : public RcsbException { public: EmptyContainerException(const std::string& message = std::string(), const std::string& location = std::string()); ~EmptyContainerException() throw(); }; /// File mode exception (e.g. attempt to write to read-only file, invalid mode.) class FileModeException : public RcsbException { public: FileModeException(const std::string& message = std::string(), const std::string& location = std::string()); ~FileModeException() throw(); }; /// Invalid state exception (e.g. getting a row reference in a column-wise table/// ) class InvalidStateException : public RcsbException { public: InvalidStateException(const std::string& message = std::string(), const std::string& location = std::string()); ~InvalidStateException() throw(); }; /// Generic files related exception (e.g. read error, write errror, etc.) class FileException : public RcsbException { public: FileException(const std::string& message = std::string(), const std::string& location = std::string()); ~FileException() throw(); }; /// Invalid command line options class InvalidOptionsException : public RcsbException { public: InvalidOptionsException(const std::string& message = std::string(), const std::string& location = std::string()); ~InvalidOptionsException() throw(); }; /// Versions do not match class VersionMismatchException : public RcsbException { public: VersionMismatchException(const std::string& message = std::string(), const std::string& location = std::string()); ~VersionMismatchException() throw(); }; #endif core-wrapper-v1.005-prod-src/common/include/BlockIO.h0000644007671600274300000000101012231222060022430 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef BLOCKIO_H #define BLOCKIO_H #include "rcsb_types.h" const unsigned int WORDSPERBLOCK = 2048; const unsigned int BLKSIZE = 8192; class BlockIO { public: BlockIO(); ~BlockIO(); void AssociateBuffer(char** newBuffer); unsigned int ReadBlock(const int fd, const UInt32 blockNum); unsigned int WriteBlock(const int fd, const UInt32 blockNum); private: UInt32 _buffer[WORDSPERBLOCK]; // A buffer for reading/writing blocks }; #endif core-wrapper-v1.005-prod-src/common/include/rcsb_math.h0000644007671600274300000000032212231222060023115 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef RCSB_MATH_H #define RCSB_MATH_H // IRIX does not support cmath #ifdef IRIX_OS #include #else #include #endif #endif // RCSB_MATH_H core-wrapper-v1.005-prod-src/common/include/CifDefs.h0000755007671600274300000000453612231222060022474 0ustar vladimirrcsbdev/*$$FILE$$*/ /*$$VERSION$$*/ /*$$DATE$$*/ /*$$LICENSE$$*/ #ifndef CIFDEFS_H #define CIFDEFS_H #define CIF_DDL_TEMP_ITEM_CATEGORY_ID "temp.category_id" #define CIF_DDL_TEMP_ITEM_ITEM "temp.name" #define CIF_DDL_NAME_CATEGORY_ID "_category.id" #define CIF_DDL_NAME_ITEM_NAME "_item.name" #define CIF_DDL_ITEM_DATA_TYPE "data_type" #define CIF_DDL_ITEM_CASE_SENSITIVE "case_sensitive" #define CIF_DDL_ITEM_STRUCTURE_INDEX "structure_index" #define CIF_DDL_ITEM_STRUCTURE_ORGANIZATION "structure_organization" #define CIF_DDL_ITEM_STRUCTURE_DIMENSION "structure_dimension" #define CIF_DDL_ITEM_STRUCTURE_NVALUES "structure_nvalues" #define CIF_DDL_ITEM_CONSTRUCT_INDEX "construct_index" #define CIF_DDL_NON_CASE_SENSITIVE_TERM "uchar" #define CIF_DDL_CODE_TERM "code" #define CIF_DDL_ID_NAME_TERM "idname" #define CIF_DDL_NAME_TERM "name" #define CIF_INTEGER_TERM "int" #define CIF_INT_TERM "integer" #define CIF_DOUBLE_TERM "double" #define CIF_FLOAT_TERM "float" #define CIF_REAL_TERM "real" #define CIF_IMPLICIT_TERM "implicit" #define CIF_YES_TERM "yes" #define CIF_NO_TERM "no" #define CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_ESD "associated_esd" #define CIF_RELATED_ITEM_FUNCTION_ASSOCIATED_VALUE "associated_value" #define CIF_DDL_CATEGORY_LINKAGE "item_linked" #define CIF_DDL_ITEM_LINKAGE_PARENT "parent_name" #define CIF_DDL_ITEM_LINKAGE_CHILD "child_name" #define CIF_RESERVED_KEYWORD_GLOBAL "global_" #define CIF_RESERVED_KEYWORD_DATA "data_" #define CIF_RESERVED_KEYWORD_SAVE "save_" #define CIF_RESERVED_KEYWORD_LOOP "loop_" #define CIF_RESERVED_KEYWORD_INCLUDE "include_" #endif core-wrapper-v1.005-prod-src/common/include/DataInfo.h0000644007671600274300000000552512231222060022652 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file DataInfo.h ** ** Data info class. */ #ifndef DATAINFO_H #define DATAINFO_H #include #include #include #include "rcsb_types.h" #include "GenString.h" class DataInfo { public: DataInfo(); virtual ~DataInfo(); virtual void GetVersion(std::string& version) = 0; virtual const std::vector& GetCatNames() = 0; virtual const std::vector& GetItemsNames() = 0; virtual bool IsCatDefined(const std::string& catName) const = 0; virtual bool IsItemDefined(const std::string& itemName) = 0; virtual const std::vector& GetCatKeys(const std::string& catName) = 0; virtual const std::vector& GetCatAttribute(const std::string& catName, const std::string& refCatName, const std::string& refAttribName) = 0; virtual const std::vector& GetItemAttribute(const std::string& itemName, const std::string& refCatName, const std::string& refAttribName) = 0; virtual bool AreAllKeyItems(const std::string& catName, const std::vector& attribsNames); virtual bool IsUnknownValueAllowed(const std::string& catName, const std::string& attribName); bool AreItemsValuesValid(const std::string& catName, const std::vector& attribsNames, const std::vector& attribsIndices, const std::vector& allowedNullAttribs, const std::vector& values, const Char::eCompareType compareType = Char::eCASE_SENSITIVE); virtual bool IsKeyItem(const std::string& catName, const std::string& attribName, const Char::eCompareType compareType = Char::eCASE_SENSITIVE); virtual bool MustConvertItem(const std::string& catName, const std::string& attribName); virtual void GetItemsTypes(std::vector& attribsTypes, const std::string& catName, const std::vector& attribsNames); virtual void StandardizeEnumItem(std::string& value, const std::string& catName, const std::string& attribName); void GetMandatoryItems(std::vector& mandItemsNames, const std::string& catName); bool IsItemMandatory(const std::string& catName, const std::string& attribName); virtual bool IsItemMandatory(const std::string& itemName); // VLAD - RESOLVE THIS virtual bool IsSimpleDataType(const std::string& itemName); virtual eTypeCode _GetDataType(const std::string& itemName); const std::vector >& GetComboKeys(const std::string& catName); std::vector > >& GetChildrenKeys(const std::vector& parComboKey); }; #ifndef VLAD_ATOM_SITES_ALT_ID_IGNORE extern std::string CIF_ITEM; #endif #endif core-wrapper-v1.005-prod-src/common/include/CifString.h0000644007671600274300000001512112231222060023046 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef CIFSTRING_H #define CIFSTRING_H #include #include /** ** \class CifString ** ** \brief Public class that contains CIF string related static methods. ** ** This class is not a full abstraction of a CIF string. It only contains ** static constants and methods, that are related to a CIF string. A CIF ** string is a string, prefixed with an underscore, that consists of a ** category name and an item name concatenated by a dot, as specified here: ** ** _categoryName.itemName ** ** The class provides methods for creating a CIF string, extracting category ** name and item name from a CIF string. */ class CifString { public: static const char PREFIX_CHAR = '_'; static const char JOIN_CHAR = '.'; static const char NULL_CHAR = '?'; static const char NOT_APPROPRIATE_CHAR = '.'; static const std::string CIF_DDL_CATEGORY_BLOCK; static const std::string CIF_DDL_CATEGORY_DATABLOCK; static const std::string CIF_DDL_CATEGORY_DATABLOCK_METHODS; static const std::string CIF_DDL_CATEGORY_ITEM; static const std::string CIF_DDL_CATEGORY_ITEM_LINKED; static const std::string CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP; static const std::string CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST; static const std::string CIF_DDL_CATEGORY_CATEGORY; static const std::string CIF_DDL_CATEGORY_CATEGORY_EXAMPLES; static const std::string CIF_DDL_CATEGORY_NDB_CATEGORY_EXAMPLES; static const std::string CIF_DDL_CATEGORY_CATEGORY_KEY; static const std::string CIF_DDL_CATEGORY_CATEGORY_GROUP; static const std::string CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST; static const std::string CIF_DDL_CATEGORY_CATEGORY_METHODS; static const std::string CIF_DDL_CATEGORY_SUB_CATEGORY; static const std::string CIF_DDL_CATEGORY_SUB_CATEGORY_EXAMPLES; static const std::string CIF_DDL_CATEGORY_SUB_CATEGORY_METHODS; static const std::string CIF_DDL_CATEGORY_ITEM_SUB_CATEGORY; static const std::string CIF_DDL_CATEGORY_ITEM_TYPE; static const std::string CIF_DDL_CATEGORY_ITEM_TYPE_CONDITIONS; static const std::string CIF_DDL_CATEGORY_ITEM_METHODS; static const std::string CIF_DDL_CATEGORY_ITEM_TYPE_LIST; static const std::string CIF_DDL_CATEGORY_ITEM_STRUCTURE; static const std::string CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST; static const std::string CIF_DDL_CATEGORY_ITEM_DESCRIPTION; static const std::string CIF_DDL_CATEGORY_NDB_ITEM_DESCRIPTION; static const std::string CIF_DDL_CATEGORY_NDB_CATEGORY_DESCRIPTION; static const std::string CIF_DDL_CATEGORY_ITEM_EXAMPLES; static const std::string CIF_DDL_CATEGORY_NDB_ITEM_EXAMPLES; static const std::string CIF_DDL_CATEGORY_ITEM_DEPENDENT; static const std::string CIF_DDL_CATEGORY_ITEM_RELATED; static const std::string CIF_DDL_CATEGORY_ITEM_RANGE; static const std::string CIF_DDL_CATEGORY_ITEM_ENUMERATION; static const std::string CIF_DDL_CATEGORY_NDB_ITEM_ENUMERATION; static const std::string CIF_DDL_CATEGORY_ITEM_DEFAULT; static const std::string CIF_DDL_CATEGORY_ITEM_ALIASES; static const std::string CIF_DDL_CATEGORY_DICTIONARY; static const std::string CIF_DDL_CATEGORY_DICTIONARY_HISTORY; static const std::string CIF_DDL_CATEGORY_ITEM_UNITS; static const std::string CIF_DDL_CATEGORY_ITEM_UNITS_LIST; static const std::string CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION; static const std::string CIF_DDL_CATEGORY_METHOD_LIST; static const std::string CIF_DDL_ITEM_ID; static const std::string CIF_DDL_ITEM_CATEGORY_ID; static const std::string CIF_DDL_ITEM_SUB_CATEGORY_ID; static const std::string CIF_DDL_ITEM_METHOD_ID; static const std::string CIF_DDL_ITEM_PARENT_NAME; static const std::string CIF_DDL_ITEM_CHILD_NAME; static const std::string CIF_DDL_ITEM_CHILD_CATEGORY_ID; static const std::string CIF_DDL_ITEM_PARENT_CATEGORY_ID; static const std::string CIF_DDL_ITEM_LINK_GROUP_ID; static const std::string CIF_DDL_ITEM_LABEL; static const std::string CIF_DDL_ITEM_CONTEXT; static const std::string CIF_DDL_ITEM_CONDITION_ID; static const std::string CIF_DDL_ITEM_ALIAS_NAME; static const std::string CIF_DDL_ITEM_DICTIONARY; static const std::string CIF_DDL_ITEM_TITLE; static const std::string CIF_DDL_ITEM_VERSION; static const std::string CIF_DDL_ITEM_NAME; static const std::string CIF_DDL_ITEM_CODE; static const std::string CIF_DDL_ITEM_PRIMITIVE_CODE; static const std::string CIF_DDL_ITEM_CONSTRUCT; static const std::string CIF_DDL_ITEM_ORGANIZATION; static const std::string CIF_DDL_ITEM_INDEX; static const std::string CIF_DDL_ITEM_DIMENSION; static const std::string CIF_DDL_ITEM_DATABLOCK_ID; static const std::string CIF_DDL_ITEM_DESCRIPTION; static const std::string CIF_DDL_ITEM_NDB_DESCRIPTION; static const std::string CIF_DDL_ITEM_CASE; static const std::string CIF_DDL_ITEM_MANDATORY_CODE; static const std::string CIF_DDL_ITEM_DETAIL; static const std::string CIF_DDL_ITEM_MAXIMUM; static const std::string CIF_DDL_ITEM_MINIMUM; static const std::string CIF_DDL_ITEM_VALUE; static const std::string CIF_DDL_ITEM_DEPENDENT_NAME; static const std::string CIF_DDL_ITEM_RELATED_NAME; static const std::string CIF_DDL_ITEM_FUNCTION_CODE; static const std::string CIF_DDL_ITEM_OFFSET; static const std::string CIF_DDL_ITEM_OPERATOR; static const std::string CIF_DDL_ITEM_FACTOR; static const std::string CIF_DDL_ITEM_FROM_CODE; static const std::string CIF_DDL_ITEM_TO_CODE; static const std::string CIF_DDL_ITEM_UPDATE; static const std::string CIF_DDL_ITEM_REVISION; static const std::string CIF_DDL_ITEM_INLINE; static const std::string CIF_DDL_ITEM_LANGUAGE; static const std::string CIF_DDL_ITEM_PARENT_ID; static const std::string UnknownValue; static const std::string InapplicableValue; static void MakeCifItem(std::string& cifItem, const std::string& categoryName, const std::string& itemName); static void MakeCifItems(std::vector& cifItems, const std::string& categoryName, const std::vector& attribsNames); static void GetItemFromCifItem(std::string& keyword, const std::string& itemName); static void GetCategoryFromCifItem(std::string& categoryName, const std::string& itemName); static bool IsEmptyValue(const std::string& value); static bool IsUnknownValue(const std::string& value); static bool IsSpecialChar(const char charValue); static bool IsSpecialFirstChar(const char charValue); }; #endif core-wrapper-v1.005-prod-src/common/include/mapped_vector.h0000644007671600274300000000300712231222060024006 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef MAPPED_VECTOR_H #define MAPPED_VECTOR_H #include #include /** ** Container of objects that maintans their order (as vector does), but ** provides for fast searching. Objects must be unique, i.e., for any two ** objects in the container operator==() must yield false. */ template > class mapped_vector { private: typedef std::map tIndex; tIndex _index; std::vector _vector; mutable std::pair _current; unsigned int get_index(const T& inT) const; bool is_equal(const T& firstT, const T& secondT) const; public: mapped_vector(); mapped_vector(const StringCompareT& cmp); mapped_vector(const mapped_vector& inMappedVector); ~mapped_vector(); void push_back(const T& inT); unsigned int size() const; bool empty() const; void operator=(const mapped_vector& inMappedVector); void operator=(const std::vector& inVector); bool operator==(const mapped_vector& inMappedVector); bool operator!=(const mapped_vector& inMappedVector); const T& operator[](unsigned int index) const; const std::vector& get_vector() const; std::vector& get_vector(); void erase(const T& inT); void insert(const unsigned int index, const T& inT); void index_it(); void clear(); /// When not found, returns size() unsigned int find(const T& inT) const; }; #endif core-wrapper-v1.005-prod-src/common/lib/0000755007671600274300000000000012231222115020131 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/common/src/0000755007671600274300000000000012231222115020152 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/common/src/RcsbPlatform.C0000755007671600274300000000054412231222061022662 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include "RcsbPlatform.h" const UInt16 RcsbPlatform::_ENDIANNESS_TEST_INT = 0x0001; RcsbPlatform::RcsbPlatform() { } RcsbPlatform::~RcsbPlatform() { } bool RcsbPlatform::IsLittleEndian() { char* leastSigByte = (char*) &_ENDIANNESS_TEST_INT; return (leastSigByte[0] ? true : false); } core-wrapper-v1.005-prod-src/common/src/GenString.C0000644007671600274300000003263012231222061022162 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include #include #include #include #include "Exceptions.h" #include "GenString.h" using std::exception; using std::out_of_range; using std::runtime_error; using std::not_equal_to; using std::equal_to; using std::not1; using std::lexicographical_compare; using std::find_if; using std::remove_copy_if; using std::replace_if; using std::unique; using std::transform; using std::back_inserter; using std::bind2nd; using std::string; using std::ios; using std::istringstream; using std::ostringstream; char Char::ToLower(const char c) { if (!((c >= 'A') && (c <= 'Z'))) { // If not an uppercase letter, just return that character. return c; } return (c + ('a' - 'A')); } char Char::ToUpper(const char c) { if (!((c >= 'a') && (c <= 'z'))) { // If not a lowercase letter, just return that character. return c; } return (c - ('a' - 'A')); } bool Char::IsCiLess(const char c1, const char c2) { return (Char::ToLower(c1) < Char::ToLower(c2)); } bool Char::IsWhiteSpace(const char c) { return ((c == ' ') || (c == '\n') || (c == '\t') || (c == '\f') || (c == '\v') || (c == '\r')); } bool Char::IsDigit(const char c) { return ((c >= '0') && (c <= '9')); } CharLess::CharLess(Char::eCompareType compareType) : _compareType(compareType) { } CharLess& CharLess::operator=(const CharLess& in) { _compareType = in._compareType; return (*this); } bool CharLess::operator()(const char c1, const char c2) const { switch (_compareType) { case Char::eCASE_SENSITIVE: { return (c1 < c2); break; } case Char::eCASE_INSENSITIVE: { return (Char::IsCiLess(c1, c2)); break; } case Char::eWS_INSENSITIVE: { if (Char::IsWhiteSpace(c1) && Char::IsWhiteSpace(c2)) { return (false); } else { return (c1 < c2); } break; } default: { throw out_of_range("Invalid compare type in CharLess::operator()"); break; } } return (true); } CharEqualTo::CharEqualTo(Char::eCompareType compareType) : _compareType(compareType) { } CharEqualTo& CharEqualTo::operator=(const CharEqualTo& in) { _compareType = in._compareType; return (*this); } bool CharEqualTo::operator()(const char c1, const char c2) const { CharLess ciLess(_compareType); return (!ciLess(c1, c2) && !ciLess(c2, c1)); } bool WhiteSpace::operator()(const char c) const { return (Char::IsWhiteSpace(c)); } bool WhiteSpace::operator()(const char c1, const char c2) const { return ((Char::IsWhiteSpace(c1)) && (Char::IsWhiteSpace(c2))); } StringLess::StringLess(Char::eCompareType compareType) : _compareType(compareType) { } StringLess& StringLess::operator=(const StringLess& in) { _compareType = in._compareType; return (*this); } bool StringLess::operator()(const string& s1, const string& s2) const { switch (_compareType) { case Char::eCASE_SENSITIVE: { return (s1 < s2); break; } case Char::eCASE_INSENSITIVE: { return (lexicographical_compare(s1.begin(), s1.end(), s2.begin(), s2.end(), Char::IsCiLess)); break; } case Char::eAS_INTEGER: { int s1AsInt = String::StringToInt(s1); int s2AsInt = String::StringToInt(s2); return (s1AsInt < s2AsInt); break; } default: { throw out_of_range("Invalid compare type in "\ "StringLess::operator()"); break; } } return (true); } StringEqualTo::StringEqualTo(Char::eCompareType compareType) : _compareType(compareType) { } StringEqualTo& StringEqualTo::operator=(const StringEqualTo& in) { _compareType = in._compareType; return (*this); } bool StringEqualTo::operator()(const string& s1, const string& s2) const { StringLess ciLess(_compareType); return (!ciLess(s1, s2) && !ciLess(s2, s1)); } void String::LowerCase(const string& inString, string& outString) { outString.clear(); transform(inString.begin(), inString.end(), back_inserter(outString), Char::ToLower); } void String::LowerCase(string& resString) { transform(resString.begin(), resString.end(), resString.begin(), Char::ToLower); } void String::UpperCase(const string& inString, string& outString) { outString.clear(); transform(inString.begin(), inString.end(), back_inserter(outString), Char::ToUpper); } void String::UpperCase(string& resString) { transform(resString.begin(), resString.end(), resString.begin(), Char::ToUpper); } void String::RemoveWhiteSpace(const string& inString, string& outString) { outString = inString; outString.erase(std::remove_if(outString.begin(), outString.end(), Char::IsWhiteSpace), outString.end()); } string String::IntToString(int inInteger) { ostringstream outStringStream; outStringStream << inInteger; return (outStringStream.str()); } string String::DoubleToString(double inDouble) { ostringstream outStringStream; outStringStream << inDouble; return (outStringStream.str()); } int String::StringToInt(const string& inString) { // No need to check if empty string. It will be picked up by the code // below. try { istringstream inStringStream(inString); inStringStream.exceptions(ios::badbit | ios::failbit); int ret; inStringStream >> ret; if (!inStringStream.eof()) { throw runtime_error("Could not convert \"" + inString + "\" to a number in String::StringToInt"); } return (ret); } catch (exception& e) { throw runtime_error("Could not convert \"" + inString + "\" to a number in String::StringToInt"); } } double String::StringToDouble(const string& inString) { // No need to check if empty string. It will be picked up by the code // below. try { istringstream inStringStream(inString); inStringStream.exceptions(ios::badbit | ios::failbit); double ret; inStringStream >> ret; if (!inStringStream.eof()) { throw runtime_error("Could not convert \"" + inString + "\" to a number in String::StringToDouble"); } return (ret); } catch (exception& e) { throw runtime_error("Could not convert \"" + inString + "\" to a number in String::StringToDouble"); } } void String::ToFixedFormat(string& fixedFormat, const string& number) { // Verify if the input is a valid number String::StringToDouble(number); bool isPositive = true; string::size_type numStrartInd = 0; if (number[0] == '-') { isPositive = false; numStrartInd = 1; } int expValue; string::const_iterator expIter = GetExpValue(expValue, number.begin() + numStrartInd, number.end()); string mantissa; int addExpValue; GetMantissa(mantissa, addExpValue, number.begin() + numStrartInd, expIter); expValue += addExpValue; String::ScientificNumberToFixed(fixedFormat, isPositive, mantissa, expValue); } bool String::IsScientific(const string& number) { // Find exponent letter string::const_iterator expIter = find_if(number.begin(), number.end(), bind2nd(CharEqualTo(Char::eCASE_INSENSITIVE), 'E')); if (expIter == number.end()) return (false); else return (true); } string::const_iterator String::GetExpValue(int& expValue, const string::const_iterator& beg, const string::const_iterator& end) { // Find exponent letter string::const_iterator expIter = find_if(beg, end, bind2nd(CharEqualTo(Char::eCASE_INSENSITIVE), 'E')); if (expIter == end) { expValue = 0; } else { expValue = StringToInt(string(expIter + 1, end)); } return (expIter); } void String::GetMantissa(string& mantissa, int& addExpValue, const string::const_iterator& beg, const string::const_iterator& end) { mantissa.clear(); // Find the first non-zero digit. string::const_iterator firstNonZeroIter = find_if(beg, end, bind2nd(not_equal_to(), '0')); if (*firstNonZeroIter == '.') { firstNonZeroIter = find_if(firstNonZeroIter + 1, end, bind2nd(not_equal_to(), '0')); } if (firstNonZeroIter == end) { // Check if the mantissa is 0 if (!(StringToDouble(string(beg, end)) == 0)) { throw EmptyValueException("No mantissa", "String::GetMantissa"); } else { mantissa.push_back('0'); mantissa.push_back('.'); addExpValue = 0; return; } } // Find the period string::const_iterator dotIter = find_if(beg, end, bind2nd(equal_to(), '.')); mantissa.push_back(*firstNonZeroIter); mantissa.push_back('.'); remove_copy_if(firstNonZeroIter + 1, end, back_inserter(mantissa), bind2nd(equal_to(), '.')); // Strip trailing zeros from mantissa (from the end to the period) string::reverse_iterator lastNonZeroRevIter = find_if(mantissa.rbegin(), mantissa.rend(), bind2nd(not_equal_to(), '0')); string::iterator lastNonZeroNormIter(lastNonZeroRevIter.base()); mantissa.erase(lastNonZeroNormIter, mantissa.end()); // IMPLEMENT - Simplify using ? operator if (firstNonZeroIter < dotIter) addExpValue = dotIter - firstNonZeroIter - 1; else addExpValue = dotIter - firstNonZeroIter; } void String::ScientificNumberToFixed(string& fixed, const bool isPositive, const string& mantissa, const int exponent) { // Check validity of numbers String::StringToDouble(mantissa); fixed.clear(); if (!isPositive) fixed.push_back('-'); // Build a fixed float format if (exponent < 0) { fixed.push_back('0'); fixed.push_back('.'); fixed.append(abs(exponent) - 1, '0'); remove_copy_if(mantissa.begin(), mantissa.end(), back_inserter(fixed), bind2nd(equal_to(), '.')); } else { fixed.push_back(mantissa[0]); int decPlaces = mantissa.size() - 2; if (decPlaces > exponent) { fixed.append(mantissa.begin() + 2, mantissa.begin() + 2 + exponent); fixed.push_back('.'); fixed.append(mantissa.begin() + 2 + exponent, mantissa.end()); } else { fixed.append(mantissa.begin() + 2, mantissa.begin() + 2 + decPlaces); fixed.append(abs(exponent) - decPlaces, '0'); fixed.push_back('.'); } } } bool String::StringToBoolean(const string& inString) { return (StringToInt(inString) != 0); } bool String::IsNumber(const string& inString) { try { String::StringToDouble(inString); return (true); } catch (exception) { return (false); } } bool String::IsCiEqual(const string& firstString, const string& secondString) { return (IsEqual(firstString, secondString, Char::eCASE_INSENSITIVE)); } bool String::IsEqual(const string& firstString, const string& secondString, const Char::eCompareType compareType) { StringEqualTo stringEqualTo(compareType); return (stringEqualTo(firstString, secondString)); } void String::StripLeadingWs(string& resString) { string::iterator nonWhiteIter = find_if(resString.begin(), resString.end(), not1(WhiteSpace())); resString.erase(resString.begin(), nonWhiteIter); } void String::StripTrailingWs(string& resString) { string::reverse_iterator nonWhiteRevIter = find_if(resString.rbegin(), resString.rend(), not1(WhiteSpace())); string::iterator nonWhiteIter = nonWhiteRevIter.base(); resString.erase(nonWhiteIter, resString.end()); } void String::StripAndCompressWs(string& resString) { StripLeadingWs(resString); StripTrailingWs(resString); // unique() algorithm moves duplicate elements at the end and returns // logical end of the unique sequence. string::iterator endUnique = unique(resString.begin(), resString.end(), WhiteSpace()); // Remove duplicate elements at the end resString.erase(endUnique, resString.end()); replace_if(resString.begin(), resString.end(), WhiteSpace(), ' '); } void String::rcsb_clean_string(string& resString) { StripLeadingWs(resString); StripTrailingWs(resString); replace_if(resString.begin(), resString.end(), WhiteSpace(), ' '); } void String::UnEscape(string& outStr, const string& inStr) { outStr = inStr; Replace(outStr, "\\n", "\n"); Replace(outStr, "\\t", "\t"); Replace(outStr, "\\r", "\r"); } void String::Replace(string& resString, const string& fromStr, const string& toStr) { if (resString.empty() || fromStr.empty() || toStr.empty()) { return; } string::size_type currInd = 0; string::size_type fromStrInd = 0; while ((fromStrInd = resString.find(fromStr, currInd)) != string::npos) { resString.replace(fromStrInd, fromStr.size(), toStr); currInd = fromStrInd + toStr.size(); } } core-wrapper-v1.005-prod-src/common/src/Exceptions.C0000644007671600274300000000441212231222061022400 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include "Exceptions.h" using std::string; RcsbException::RcsbException(const string& message, const string& location) { AppendMessage(message, location); } RcsbException::~RcsbException() throw() { _message.clear(); } void RcsbException::AppendMessage(const string& message, const string& location) { _message += "Message: \"" + message + "\" generated at: " + location + '\n'; } const char* RcsbException::what() const throw() { return(_message.c_str()); } EmptyValueException::EmptyValueException(const string& message, const string& location) : RcsbException(message, location) { } EmptyValueException::~EmptyValueException() throw() { } NotFoundException::NotFoundException(const string& message, const string& location) : RcsbException(message, location) { } NotFoundException::~NotFoundException() throw() { } AlreadyExistsException::AlreadyExistsException(const string& message, const string& location) : RcsbException(message, location) { } AlreadyExistsException::~AlreadyExistsException() throw() { } EmptyContainerException::EmptyContainerException(const string& message, const string& location) : RcsbException(message, location) { } EmptyContainerException::~EmptyContainerException() throw() { } FileModeException::FileModeException(const string& message, const string& location) : RcsbException(message, location) { } FileModeException::~FileModeException() throw() { } InvalidStateException::InvalidStateException(const string& message, const string& location) : RcsbException(message, location) { } InvalidStateException::~InvalidStateException() throw() { } FileException::FileException(const string& message, const string& location) : RcsbException(message, location) { } FileException::~FileException() throw() { } InvalidOptionsException::InvalidOptionsException(const string& message, const string& location) { _message = message; } InvalidOptionsException::~InvalidOptionsException() throw() { } VersionMismatchException::VersionMismatchException(const string& message, const string& location) : RcsbException(message, location) { } VersionMismatchException::~VersionMismatchException() throw() { } core-wrapper-v1.005-prod-src/common/src/BlockIO.C0000644007671600274300000000233012231222061021536 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /* ** Class for blockwise IO operations */ #ifdef VLAD_DECIDE #include #endif #include #include #include #include #include "rcsb_types.h" #include "Exceptions.h" #include "GenString.h" #include "BlockIO.h" using std::string; BlockIO::BlockIO() { memset(_buffer, 0, BLKSIZE); } BlockIO::~BlockIO() { } unsigned int BlockIO::ReadBlock(const int fd, const UInt32 blockNum) { if (lseek(fd, BLKSIZE * blockNum, SEEK_SET) == -1) { throw FileException(string("Could not seek in the file with fd: ") + \ String::IntToString(fd), "BlockIO::ReadBlock"); } // VLAD - CHECK FOR -1 AND THROW EXCEPTION return read(fd, _buffer, BLKSIZE); } unsigned int BlockIO::WriteBlock(const int fd, const UInt32 blockNum) { if (lseek(fd, blockNum * BLKSIZE, SEEK_SET) == -1) { throw FileException(string("Could not seek in the file with fd: ") + \ String::IntToString(fd), "BlockIO::WriteBlock"); } // VLAD - CHECK FOR -1 AND THROW EXCEPTION return write(fd, _buffer, BLKSIZE); } void BlockIO::AssociateBuffer(char** newBuffer) { *newBuffer = (char*)_buffer; } core-wrapper-v1.005-prod-src/common/src/DataInfo.C0000644007671600274300000002260612231222061021751 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include "Exceptions.h" #include "rcsb_types.h" #include "GenCont.h" #include "RcsbFile.h" #include "CifString.h" #include "DataInfo.h" using std::string; using std::vector; using std::cerr; using std::endl; #ifndef VLAD_ATOM_SITES_ALT_ID_IGNORE string CIF_ITEM; #endif DataInfo::DataInfo() { } DataInfo::~DataInfo() { } bool DataInfo::IsUnknownValueAllowed(const string& catName, const string& attribName) { return (true); } bool DataInfo::AreItemsValuesValid(const string& catName, const vector& columnNames, const vector& columnIndices, const vector& allowedNullAttribs, const vector& row, const Char::eCompareType compareType) { if (row.empty()) { cerr << " Empty row detected." << endl; return (false); } for (unsigned int i = 0; i < columnNames.size(); ++i) { if (IsKeyItem(catName, columnNames[i], compareType)) { if (CifString::IsEmptyValue(row[columnIndices[i]])) { string cifItem; CifString::MakeCifItem(cifItem, catName, columnNames[i]); #ifndef VLAD_ATOM_SITES_ALT_ID_IGNORE if ((cifItem == "_atom_sites_alt.id") && (row[columnIndices[i]] == CifString::InapplicableValue)) { CIF_ITEM = cifItem; return (false); } #endif cerr << " Key item \"" << cifItem << "\" has invalid value \"" << row[columnIndices[i]] << "\"" << endl; return (false); } } else { if (CifString::IsUnknownValue(row[columnIndices[i]])) { if (!allowedNullAttribs[i]) { string cifItem; CifString::MakeCifItem(cifItem, catName, columnNames[i]); cerr << " Non-key item \"" << cifItem << "\", that must "\ "not have unknown value, has invalid value \"" << row[columnIndices[i]] << "\"" << endl; return (false); } } } } return (true); } bool DataInfo::IsKeyItem(const string& catName, const string& attribName, const Char::eCompareType compareType) { if (attribName.empty()) return(false); const vector& keys = GetCatKeys(catName); string itemName; CifString::MakeCifItem(itemName, catName, attribName); return (GenCont::IsInVector(itemName, keys)); } bool DataInfo::AreAllKeyItems(const string& catName, const vector& attributes) { // Return true for cases where all attributes are key. if (attributes.empty()) return(false); const vector& keys = GetCatKeys(catName); unsigned int keyCount = 0; for (unsigned int i = 0; i < attributes.size(); ++i) { if (IsKeyItem(catName, attributes[i])) { keyCount++; continue; } else { keyCount = 0; break; } } if (!keys.empty() && (keyCount == keys.size())) { return (true); } else { if (keyCount != 0) { cerr << "Missing keys in category: " << catName << endl; } return (false); } } bool DataInfo::MustConvertItem(const string& catName, const string& itemName) { string cifItem; CifString::MakeCifItem(cifItem, catName, itemName); return (IsItemDefined(cifItem)); } void DataInfo::GetItemsTypes(vector& itemsTypes, const string& catName, const vector& attribsNames) { itemsTypes.clear(); for (unsigned int i = 0; i < attribsNames.size(); ++i) { string cifItem; CifString::MakeCifItem(cifItem, catName, attribsNames[i]); if (!MustConvertItem(catName, attribsNames[i])) { itemsTypes.push_back(eTYPE_CODE_NONE); continue; } itemsTypes.push_back(_GetDataType(cifItem)); } } eTypeCode DataInfo::_GetDataType(const string& itemName) { const vector& primitiveCode = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_PRIMITIVE_CODE); const vector& dataType = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_TYPE, CifString::CIF_DDL_ITEM_CODE); if (primitiveCode.empty() || dataType.empty()) { cerr << "Warning - ITEM_TYPE_CODE: Item \"" + itemName + "\" has no type code defined. Using default string type." << endl; #ifdef VLAD_TEST throw EmptyValueException("Item \"" + itemName + "\" has no type "\ "code defined.", "DataInfo::_GetDataType"); #endif // Missing item primitive or type code, assume string type return (eTYPE_CODE_STRING); } if (primitiveCode[0].empty() || dataType[0].empty()) { cerr << "Warning - ITEM_TYPE_CODE: Item \"" + itemName + "\" has no type code defined. Using default string type." << endl; #ifdef VLAD_TEST throw EmptyValueException("Item \"" + itemName + "\" has no type "\ "code defined.", "DataInfo::_GetDataType"); #endif // Missing item primitive or type code, assume string type return (eTYPE_CODE_STRING); } if (String::IsCiEqual(primitiveCode[0], "char") || String::IsCiEqual(primitiveCode[0], "uchar")) { if (String::IsCiEqual(dataType[0], "yyyy-mm-dd")) { return (eTYPE_CODE_DATETIME); } else if (String::IsCiEqual(dataType[0], "text")) { return (eTYPE_CODE_TEXT); } else { // Assume string type return (eTYPE_CODE_STRING); } } else if (String::IsCiEqual(primitiveCode[0], "numb")) { if (String::IsCiEqual(dataType[0], "float")) { return (eTYPE_CODE_FLOAT); } else if (String::IsCiEqual(dataType[0], "double")) { return (eTYPE_CODE_FLOAT); } else if (String::IsCiEqual(dataType[0], "int")) { return (eTYPE_CODE_INT); } else if (String::IsCiEqual(dataType[0], "numb")) { return (eTYPE_CODE_INT); } else { // Assume string type return (eTYPE_CODE_STRING); } } else { throw EmptyValueException("Item \"" + itemName + "\" has invalid "\ "primitive code \"" + primitiveCode[0] + "\"", "DataInfo::_GetDataType"); } } bool DataInfo::IsItemMandatory(const string& catName, const string& attribName) { string itemName; CifString::MakeCifItem(itemName, catName, attribName); return (IsItemMandatory(itemName)); } void DataInfo::GetMandatoryItems(vector& mandItemsNames, const string& catName) { mandItemsNames.clear(); const vector& itemsNames = GetItemsNames(); for (unsigned int itemI = 0; itemI < itemsNames.size(); ++itemI) { const string& itemName = itemsNames[itemI]; string currCatName; CifString::GetCategoryFromCifItem(currCatName, itemName); if (currCatName != catName) { continue; } if (IsItemMandatory(itemName)) { mandItemsNames.push_back(itemName); } } } bool DataInfo::IsItemMandatory(const string& itemName) { const vector& mCode = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_MANDATORY_CODE); if (String::IsCiEqual(mCode[0], "Y") || String::IsCiEqual(mCode[0], "YES")) { return (true); } else { return (false); } } bool DataInfo::IsSimpleDataType(const string& itemName) { bool simpleTyping = false; bool iRange = false; bool iUnits = false; const vector& enums = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); const vector& units = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_UNITS, CifString::CIF_DDL_ITEM_CODE); if (!units.empty()) { iUnits = true; } const vector& rangeMin = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_RANGE, CifString::CIF_DDL_ITEM_MINIMUM); const vector& rangeMax = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_RANGE, CifString::CIF_DDL_ITEM_MAXIMUM); if ((!rangeMin.empty()) && (!rangeMax.empty()) && (rangeMin.size() == rangeMax.size())) { iRange = true; } if (!iRange && enums.empty() && !iUnits) { simpleTyping = true; } return (simpleTyping); } void DataInfo::StandardizeEnumItem(string& value, const string& catName, const string& attribName) { // If value is empty, no need to go and search. Return. if (value.empty()) return; string itemName; CifString::MakeCifItem(itemName, catName, attribName); const vector& enums = GetItemAttribute(itemName, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); for (unsigned int i = 0; i < enums.size(); ++i) { if (String::IsCiEqual(value, enums[i])) { value = enums[i]; break; } } } core-wrapper-v1.005-prod-src/common/src/CifString.C0000644007671600274300000002440212231222061022150 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include "Exceptions.h" #include "CifString.h" using std::string; using std::vector; const string CifString::CIF_DDL_CATEGORY_BLOCK("datablock"); const string CifString::CIF_DDL_CATEGORY_DATABLOCK("datablock"); const string CifString::CIF_DDL_CATEGORY_DATABLOCK_METHODS("datablock_methods"); const string CifString::CIF_DDL_CATEGORY_ITEM("item"); const string CifString::CIF_DDL_CATEGORY_ITEM_LINKED("item_linked"); const string CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP("pdbx_item_linked_group"); const string CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST("pdbx_item_linked_group_list"); const string CifString::CIF_DDL_CATEGORY_CATEGORY("category"); const string CifString::CIF_DDL_CATEGORY_CATEGORY_EXAMPLES("category_examples"); const string CifString::CIF_DDL_CATEGORY_NDB_CATEGORY_EXAMPLES("ndb_category_examples"); const string CifString::CIF_DDL_CATEGORY_CATEGORY_KEY("category_key"); const string CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP("category_group"); const string CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST("category_group_list"); const string CifString::CIF_DDL_CATEGORY_CATEGORY_METHODS("category_methods"); const string CifString::CIF_DDL_CATEGORY_SUB_CATEGORY("sub_category"); const string CifString::CIF_DDL_CATEGORY_SUB_CATEGORY_EXAMPLES("sub_category_examples"); const string CifString::CIF_DDL_CATEGORY_SUB_CATEGORY_METHODS("sub_category_methods"); const string CifString::CIF_DDL_CATEGORY_ITEM_SUB_CATEGORY("item_sub_category"); const string CifString::CIF_DDL_CATEGORY_ITEM_TYPE("item_type"); const string CifString::CIF_DDL_CATEGORY_ITEM_TYPE_CONDITIONS("item_type_conditions"); const string CifString::CIF_DDL_CATEGORY_ITEM_METHODS("item_methods"); const string CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST("item_type_list"); const string CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE("item_structure"); const string CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST("item_structure_list"); const string CifString::CIF_DDL_CATEGORY_ITEM_DESCRIPTION("item_description"); const string CifString::CIF_DDL_CATEGORY_NDB_ITEM_DESCRIPTION("ndb_item_description"); const string CifString::CIF_DDL_CATEGORY_NDB_CATEGORY_DESCRIPTION("ndb_category_description"); const string CifString::CIF_DDL_CATEGORY_ITEM_EXAMPLES("item_examples"); const string CifString::CIF_DDL_CATEGORY_NDB_ITEM_EXAMPLES("ndb_item_examples"); const string CifString::CIF_DDL_CATEGORY_ITEM_DEPENDENT("item_dependent"); const string CifString::CIF_DDL_CATEGORY_ITEM_RELATED("item_related"); const string CifString::CIF_DDL_CATEGORY_ITEM_RANGE("item_range"); const string CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION("item_enumeration"); const string CifString::CIF_DDL_CATEGORY_NDB_ITEM_ENUMERATION("ndb_item_enumeration"); const string CifString::CIF_DDL_CATEGORY_ITEM_DEFAULT("item_default"); const string CifString::CIF_DDL_CATEGORY_ITEM_ALIASES("item_aliases"); const string CifString::CIF_DDL_CATEGORY_DICTIONARY("dictionary"); const string CifString::CIF_DDL_CATEGORY_DICTIONARY_HISTORY("dictionary_history"); const string CifString::CIF_DDL_CATEGORY_ITEM_UNITS("item_units"); const string CifString::CIF_DDL_CATEGORY_ITEM_UNITS_LIST("item_units_list"); const string CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION("item_units_conversion"); const string CifString::CIF_DDL_CATEGORY_METHOD_LIST("method_list"); const string CifString::CIF_DDL_ITEM_ID("id"); const string CifString::CIF_DDL_ITEM_CATEGORY_ID("category_id"); const string CifString::CIF_DDL_ITEM_SUB_CATEGORY_ID("sub_category_id"); const string CifString::CIF_DDL_ITEM_METHOD_ID("method_id"); const string CifString::CIF_DDL_ITEM_PARENT_NAME("parent_name"); const string CifString::CIF_DDL_ITEM_CHILD_NAME("child_name"); const string CifString::CIF_DDL_ITEM_CHILD_CATEGORY_ID("child_category_id"); const string CifString::CIF_DDL_ITEM_PARENT_CATEGORY_ID("parent_category_id"); const string CifString::CIF_DDL_ITEM_LINK_GROUP_ID("link_group_id"); const string CifString::CIF_DDL_ITEM_LABEL("label"); const string CifString::CIF_DDL_ITEM_CONTEXT("context"); const string CifString::CIF_DDL_ITEM_CONDITION_ID("condition_id"); const string CifString::CIF_DDL_ITEM_ALIAS_NAME("alias_name"); const string CifString::CIF_DDL_ITEM_DICTIONARY("dictionary"); const string CifString::CIF_DDL_ITEM_TITLE("title"); const string CifString::CIF_DDL_ITEM_VERSION("version"); const string CifString::CIF_DDL_ITEM_NAME("name"); const string CifString::CIF_DDL_ITEM_CODE("code"); const string CifString::CIF_DDL_ITEM_PRIMITIVE_CODE("primitive_code"); const string CifString::CIF_DDL_ITEM_CONSTRUCT("construct"); const string CifString::CIF_DDL_ITEM_ORGANIZATION("organization"); const string CifString::CIF_DDL_ITEM_INDEX("index"); const string CifString::CIF_DDL_ITEM_DIMENSION("dimension"); const string CifString::CIF_DDL_ITEM_DATABLOCK_ID("datablock_id"); const string CifString::CIF_DDL_ITEM_DESCRIPTION("description"); const string CifString::CIF_DDL_ITEM_NDB_DESCRIPTION("ndb_description"); const string CifString::CIF_DDL_ITEM_CASE("case"); const string CifString::CIF_DDL_ITEM_MANDATORY_CODE("mandatory_code"); const string CifString::CIF_DDL_ITEM_DETAIL("detail"); const string CifString::CIF_DDL_ITEM_MAXIMUM("maximum"); const string CifString::CIF_DDL_ITEM_MINIMUM("minimum"); const string CifString::CIF_DDL_ITEM_VALUE("value"); const string CifString::CIF_DDL_ITEM_DEPENDENT_NAME("dependent_name"); const string CifString::CIF_DDL_ITEM_RELATED_NAME("related_name"); const string CifString::CIF_DDL_ITEM_FUNCTION_CODE("function_code"); const string CifString::CIF_DDL_ITEM_OFFSET("file_offset"); const string CifString::CIF_DDL_ITEM_OPERATOR("operator"); const string CifString::CIF_DDL_ITEM_FACTOR("factor"); const string CifString::CIF_DDL_ITEM_FROM_CODE("from_code"); const string CifString::CIF_DDL_ITEM_TO_CODE("to_code"); const string CifString::CIF_DDL_ITEM_UPDATE("update"); const string CifString::CIF_DDL_ITEM_REVISION("revision"); const string CifString::CIF_DDL_ITEM_INLINE("item_inline"); const string CifString::CIF_DDL_ITEM_LANGUAGE("item_language"); const string CifString::CIF_DDL_ITEM_PARENT_ID("parent_id"); const string CifString::UnknownValue("?"); const string CifString::InapplicableValue("."); void CifString::MakeCifItem(string& cifItem, const string& categoryName, const string& attribName) { if (categoryName.empty()) { throw EmptyValueException("Empty category name", "CifString::MakeCifItem"); } if (attribName.empty()) { throw EmptyValueException("Empty attribute name", "CifString::MakeCifItem"); } cifItem = PREFIX_CHAR + categoryName + JOIN_CHAR + attribName; } void CifString::MakeCifItems(vector& cifItems, const string& categoryName, const vector& attribsNames) { cifItems.assign(attribsNames.size(), string()); for (unsigned int attribI = 0; attribI < attribsNames.size(); ++attribI) { MakeCifItem(cifItems[attribI], categoryName, attribsNames[attribI]); } } void CifString::GetItemFromCifItem(string& itemName, const string& cifItem) { /* ---------------------------------------------------------------------- Purpose: CifString::GetItemFromCifItem(itemName, cifItem) Get the itemName part of an item name (ie. _.) Return 1 for success or 0 otherwise. *--------------------------------------------------------------------- */ unsigned int k, ilen; if (cifItem.empty() || (cifItem[0] != '_') || (ilen = cifItem.size()) < 4) { throw EmptyValueException("Invalid CIF item \"" + cifItem + "\"", "CifString::GetItemFromCifItem"); } for (k = 1; k < ilen; ++k) { if (cifItem[k] == JOIN_CHAR) break; } if ((k == 1) || (k == (ilen - 1))) { throw EmptyValueException("Invalid CIF item \"" + cifItem + "\"", "CifString::GetItemFromCifItem"); } itemName.clear(); for (unsigned int i = k + 1; i < ilen; ++i) { itemName.push_back(cifItem[i]); } } void CifString::GetCategoryFromCifItem(string& categoryName, const string& cifItem) /* ---------------------------------------------------------------------- Purpose: CifString::GetCategoryFromCifItem(categoryName, cifItem) Get the category part of an item name (ie. _.) Return 1 for success or 0 otherwise. * ---------------------------------------------------------------------- */ { if (cifItem.empty() || (cifItem[0] != '_')) { throw EmptyValueException("Invalid CIF item \"" + cifItem + "\"", "CifString::GetCategoryFromCifItem"); } // Skip the first char and search for a join character string::size_type dotIndex = cifItem.find(JOIN_CHAR, 1); if (dotIndex == string::npos) { throw EmptyValueException("Invalid CIF item \"" + cifItem + "\"", "CifString::GetCategoryFromCifItem"); #ifdef VLAD_DEL // If join char not found, set its index to be the end of the string. dotIndex = cifItem.size(); #endif } categoryName.clear(); // Copy from the first char to the character prior to the dot char. categoryName.assign(cifItem, 1, dotIndex - 1); } bool CifString::IsEmptyValue(const string& value) { if (value.empty() || (value == InapplicableValue) || (value == UnknownValue)) { return (true); } else { return (false); } } bool CifString::IsUnknownValue(const string& value) { if (value.empty() || (value == UnknownValue)) { return (true); } else { return (false); } } bool CifString::IsSpecialChar(const char charValue) { switch (charValue) { case '(': case ')': case '[': case ']': case '{': case '}': { return (true); break; } default: { return (false); break; } } } bool CifString::IsSpecialFirstChar(const char charValue) { switch (charValue) { case '$': case '#': case '_': case ';': case '(': case ')': case '[': case ']': case '{': case '}': { return (true); break; } default: { return (false); break; } } } core-wrapper-v1.005-prod-src/common/src/mapped_vector.C0000644007671600274300000001317712231222061023117 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef MAPPED_VECTOR_C #define MAPPED_VECTOR_C #include #include #include "mapped_vector.h" using std::out_of_range; using std::vector; template mapped_vector::mapped_vector() { _current.first.clear(); _current.second = 0; } template mapped_vector::mapped_vector(const StringCompareT& cmp) : _index(cmp) { _current.first.clear(); _current.second = 0; } template mapped_vector::mapped_vector( const mapped_vector& inMappedVector) { _index = inMappedVector._index; _vector = inMappedVector._vector; } template mapped_vector::~mapped_vector() { clear(); } template void mapped_vector::push_back(const T& inT) { _vector.push_back(inT); typename tIndex::value_type valuePair(inT, _vector.size() - 1); _index.insert(valuePair); _current.first = inT; _current.second = _vector.size() - 1; } template unsigned int mapped_vector::size() const { return(_vector.size()); } template bool mapped_vector::empty() const { return(_vector.empty()); } template void mapped_vector::operator=( const mapped_vector& inMappedVector) { _index = inMappedVector._index; _vector = inMappedVector._vector; } template void mapped_vector::operator=(const vector& inVector) { clear(); for (unsigned int index = 0; index < inVector.size(); ++index) { push_back(inVector[index]); } } template bool mapped_vector::operator==( const mapped_vector& inMappedVector) { return(_vector == inMappedVector._vector); } template bool mapped_vector::operator!=( const mapped_vector& inMappedVector) { return(!operator==(inMappedVector)); } template const T& mapped_vector::operator[](unsigned int index) const { if (index >= size()) { throw out_of_range("Invalid index in mapped_vector::operator[]"); } return(_vector[index]); } template const vector& mapped_vector::get_vector() const { return(_vector); } template vector& mapped_vector::get_vector() { return(_vector); } template void mapped_vector::erase(const T& inT) { unsigned int index = get_index(inT); if (index >= size()) { throw out_of_range("Element not found in mapped_vector::erase"); } if (is_equal(_current.first, _vector[index])) { _current.first.clear(); _current.second = 0; } _vector.erase(_vector.begin() + index); _index.erase(inT); for (typename tIndex::iterator pos = _index.begin(); pos != _index.end(); ++pos) { if (pos->second >= index) { --(pos->second); } } } template void mapped_vector::insert(const unsigned int index, const T& inT) { unsigned int existingIndex = get_index(inT); if (existingIndex != size()) { throw out_of_range("Element exists in mapped_vector::insert"); } _current.first = inT; _current.second = index; _vector.insert(_vector.begin() + index, inT); for (typename tIndex::iterator pos = _index.begin(); pos != _index.end(); ++pos) { if (pos->second >= index) { ++(pos->second); } } typename tIndex::value_type valuePair(inT, index); _index.insert(valuePair); } template void mapped_vector::index_it() { for (unsigned int index = 0; index < _vector.size(); ++index) { typename tIndex::value_type valuePair(_vector[index], index); _index.insert(valuePair); } } template void mapped_vector::clear() { _index.clear(); _vector.clear(); _current.first.clear(); _current.second = 0; } template unsigned int mapped_vector::find(const T& inT) const { return(get_index(inT)); } template unsigned int mapped_vector::get_index(const T& inT) const { if (is_equal(_current.first, inT)) { return(_current.second); } // Return index of found value or invalid index typename tIndex::const_iterator pos = _index.find(inT); if (pos != _index.end()) { // Found _current.first = inT; _current.second = pos->second; return(pos->second); } else { // Not found. Return invalid index. return(_vector.size()); } } template bool mapped_vector::is_equal(const T& firstT, const T& secondT) const { typename tIndex::key_compare keyComp = _index.key_comp(); return(!(keyComp(firstT, secondT) || keyComp(secondT, firstT))); } #endif core-wrapper-v1.005-prod-src/common/src/RcsbFile.C0000755007671600274300000000232412231222061021753 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include #include #include "Exceptions.h" #include "RcsbFile.h" using std::string; using std::ios; using std::ofstream; const string RcsbFile::DIR_SEPARATOR = "/"; RcsbFile::RcsbFile() { } RcsbFile::~RcsbFile() { } bool RcsbFile::IsEmpty(ofstream& fileStream) { fileStream.seekp(0, ios::end); unsigned int fileSize = fileStream.tellp(); if (fileSize != 0) return (false); return (true); } void RcsbFile::Delete(const string& fileName) { int ret = remove(fileName.c_str()); if (ret != 0) { throw NotFoundException("File \"" + fileName + "\" not found", "RcsbFile::Delete"); } } void RcsbFile::RelativeFileName(string& relName, const string& absName) { relName.clear(); if (absName.empty()) { return; } // Find the directory separator doing a reverse search string::size_type dirSepIndex = absName.rfind(DIR_SEPARATOR, absName.size() - 1); if (dirSepIndex != string::npos) { // Found it. relName = absName.substr(dirSepIndex + 1); } else { relName = absName; } } core-wrapper-v1.005-prod-src/common/src/Serializer.C0000755007671600274300000011614612231222061022403 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include #include #include #include #include #include #include "rcsb_types.h" #include "Exceptions.h" #include "GenString.h" #include "RcsbPlatform.h" #include "Serializer.h" using std::string; using std::vector; using std::ios; using std::endl; using std::cerr; using std::setw; using std::out_of_range; bool Serializer::_littleEndian = RcsbPlatform::IsLittleEndian(); Serializer::Serializer(const string& fileName, const eFileMode fileMode, const bool verbose) { if (fileName.empty()) { // Empty file name. throw EmptyValueException("Empty file name", "BlockIO::BlockIO"); } if ((fileMode != READ_MODE) && (fileMode != CREATE_MODE) && (fileMode != UPDATE_MODE)) { throw FileModeException(string("Invalid file mode: ") + \ String::IntToString(fileMode), "BlockIO::BlockIO"); } _numBlocksIO = 0; _currentBlockIO = 0; OpenFileIO(fileName, fileMode); Init(); _fileName = fileName; _mode = fileMode; _verbose = verbose; if (_verbose) { _log.open("Serializer.log", ios::out | ios::app); } _theBlock.AssociateBuffer(&_buffer); if (GetNumBlocksIO() >= 3) { // Read file header if it exists. It will not exist for files // opened in create mode, where there are fewer than 3 blocks. _ReadFileHeader(); } } Serializer::~Serializer() { if (_mode != READ_MODE) { // Finish writing data in the current block WriteBlock(_currentBlock); _WriteFileHeader(); } if (_verbose) _log.close(); CloseFileIO(); } UInt32 Serializer::ReadUInt32(const UInt32 index) { if (_verbose) _log << "ReadUInt32() index = " << index << endl; if ((_mode != READ_MODE) && (_mode != UPDATE_MODE)) { throw FileModeException("Read attempt in write-only file", "Serializer::ReadUInt32"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::ReadUInt32"); } if (_indices[index].blockNumber == 0) { throw InvalidStateException("Attempt to read deleted index", "Serializer::ReadUInt32"); } if ((_indices[index].dataType != UWORD_TYPE) && (_indices[index].dataType != WORD_TYPE)) { throw InvalidStateException("Attempt to read non-UInt32", "Serializer::ReadUInt32"); } _currentBlock = _indices[index].blockNumber; UInt32 bytesRead = ReadBlock(_indices[index].blockNumber); if (bytesRead < _indices[index].offset + UINT32_SIZE) { throw FileException("Reading less that than needed for UInt32", "Serializer::ReadUInt32"); } char* temp = _buffer + _indices[index].offset; if ((temp - _buffer) > (int)(BLKSIZE - UINT32_SIZE)) { throw FileException("Reading less that than needed for UInt32", "Serializer::ReadUInt32"); } return (_GetUInt32(temp)); } void Serializer::ReadUInt32s(vector& UInt32s, const UInt32 index) { UInt32s.clear(); if (_verbose) _log << "ReadUInt32s() index = " << index << endl; if ((_mode != READ_MODE) && (_mode != UPDATE_MODE)) { throw FileModeException("Read attempt in write-only file", "Serializer::ReadUInt32s"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::ReadUInt32s"); } if (_indices[index].blockNumber == 0) { throw InvalidStateException("Attempt to read deleted index", "Serializer::ReadUInt32s"); } if ((_indices[index].dataType != UWORDS_TYPE) && (_indices[index].dataType != WORDS_TYPE)) { throw InvalidStateException("Attempt to read non-UInt32s", "Serializer::ReadUInt32s"); } _currentBlock = _indices[index].blockNumber; UInt32 bytesRead = ReadBlock(_indices[index].blockNumber); if (bytesRead < _indices[index].offset + UINT32_SIZE) { throw FileException("Reading less that than needed for UInt32s", "Serializer::ReadUInt32s"); } char* temp = _buffer + _indices[index].offset; UInt32 numWords = _GetUInt32(temp); temp += UINT32_SIZE; if (numWords == 0) { return; } UInt32 wordsToRead = numWords; if (((numWords + 1)*UINT32_SIZE + _indices[index].offset) > bytesRead && bytesRead != BLKSIZE) { throw FileException("Reading less that than needed for UInt32s", "Serializer::ReadUInt32s"); } if (((numWords + 1)*UINT32_SIZE) != _indices[index].length) { throw InvalidStateException("Invalid index length", "Serializer::ReadUInt32s"); } UInt32 blockSpan = (_indices[index].length + _indices[index].offset - 1) / BLKSIZE + 1; UInt32 boundary = BLKSIZE / UINT32_SIZE; UInt32 endBlockNumber = _indices[index].blockNumber + blockSpan - 1; while (blockSpan--) { if (_currentBlock == endBlockNumber) { if (bytesRead < wordsToRead*UINT32_SIZE) { numWords = 0; throw FileException("Reading less that than needed for UInt32s", "Serializer::ReadUInt32s"); } else boundary = wordsToRead; } else { boundary = (_buffer + BLKSIZE - temp) / UINT32_SIZE; } for (UInt32 i = 0; i < boundary; i++) { UInt32s.push_back(_GetUInt32(temp)); temp += UINT32_SIZE; } wordsToRead -= boundary; if (blockSpan) { bytesRead = ReadBlock(++_currentBlock); temp = _buffer; } } if (wordsToRead) { throw InvalidStateException("Invalid number of UInt32s", "Serializer::ReadUInt32s"); } } void Serializer::ReadString(string& retString, const UInt32 index) { retString.clear(); if (_verbose) _log << "ReadString() index = " << index << endl; if ((_mode != READ_MODE) && (_mode != UPDATE_MODE)) { throw FileModeException("Read attempt in write-only file", "Serializer::ReadString"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::ReadString"); } if (_indices[index].blockNumber == 0) { throw InvalidStateException("Attempt to read deleted index", "Serializer::ReadString"); } if (_indices[index].dataType != STRING_TYPE) { throw InvalidStateException("Attempt to read non-string", "Serializer::ReadString"); } _currentBlock = _indices[index].blockNumber; UInt32 bytesRead = ReadBlock(_indices[index].blockNumber); if (bytesRead < _indices[index].offset + UINT32_SIZE) { if (_verbose) { _log << " -X0---------------------------------------------------" << endl; _log << "UINT32_SIZE = " << UINT32_SIZE << endl; _log << "BLKSIZE = " << BLKSIZE << endl; _log << "_indices[index].offset = " << _indices[index].offset << endl; _log << "bytesRead = " << bytesRead << endl; } throw FileException("Reading less that than needed for String", "Serializer::ReadString"); } char* temp = _buffer + _indices[index].offset; UInt32 stringSize = _GetUInt32(temp); temp += UINT32_SIZE; UInt32 bytesToRead = stringSize; if ((stringSize + UINT32_SIZE + _indices[index].offset) > bytesRead && bytesRead != BLKSIZE) { throw FileException("Reading less that than needed for String", "Serializer::ReadString"); } if ((stringSize + UINT32_SIZE) != _indices[index].length) { throw InvalidStateException("Invalid index length", "Serializer::ReadString"); } UInt32 blockSpan = (_indices[index].length + _indices[index].offset - 1) / BLKSIZE + 1; UInt32 boundary = BLKSIZE; UInt32 endBlockNumber = _indices[index].blockNumber + blockSpan - 1; while (blockSpan--) { if (_currentBlock == endBlockNumber) { if (bytesRead < bytesToRead) { throw FileException("Reading less that than needed for String", "Serializer::ReadString"); } else boundary = bytesToRead; } else { boundary = _buffer + BLKSIZE - temp; } for (UInt32 i = 0; i < boundary; i++) retString.push_back(*temp++); bytesToRead -= boundary; if (blockSpan) { bytesRead = ReadBlock(++_currentBlock); temp = _buffer; } } if (bytesToRead) { retString.clear(); throw InvalidStateException("Invalid number of String octets", "Serializer::ReadString"); } } void Serializer::ReadStrings(vector& theStrings, const UInt32 index) { theStrings.clear(); if (_verbose) _log << "ReadStrings() index = " << index << endl; if ((_mode != READ_MODE) && (_mode != UPDATE_MODE)) { throw FileModeException("Read attempt in write-only file", "Serializer::ReadStrings"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::ReadStrings"); } if (_indices[index].blockNumber == 0) { throw InvalidStateException("Attempt to read deleted index", "Serializer::ReadStrings"); } if (_indices[index].dataType != STRINGS_TYPE) { throw InvalidStateException("Attempt to read non-Strings", "Serializer::ReadStrings"); } vector stringSizes; _currentBlock = _indices[index].blockNumber; UInt32 bytesRead = ReadBlock(_indices[index].blockNumber); char* temp = _buffer + _indices[index].offset; UInt32 numStrings = _GetUInt32(temp); temp += UINT32_SIZE; if (numStrings == 0) { return; } UInt32 wordsLeftInBlock = (_buffer + BLKSIZE - temp) / UINT32_SIZE; for (UInt32 i = 0; i < numStrings; ++i) { if (wordsLeftInBlock == 0) { bytesRead = ReadBlock(++_currentBlock); temp = _buffer; wordsLeftInBlock = (_buffer + BLKSIZE - temp) / UINT32_SIZE; if ((bytesRead < (_indices[index].length - (i+2)*UINT32_SIZE)) && (bytesRead != BLKSIZE)) { throw FileException("Reading less that than needed for Strings", "Serializer::ReadStrings"); } } stringSizes.push_back(_GetUInt32(temp)); temp += UINT32_SIZE; wordsLeftInBlock--; } for (UInt32 i = 0; i < numStrings; ++i) { theStrings.push_back(""); #ifndef VLAD_REPORTED_MEMORY_ACCESS_IN_PURIFY_IF_THIS_CODE_IS_ENABLED theStrings[i].reserve(stringSizes[i]); #endif UInt32 j = stringSizes[i]; if ((bytesRead < (j + temp - _buffer + BLKSIZE)) && (bytesRead != BLKSIZE)) { theStrings.clear(); throw FileException("Reading less that than needed for Strings", "Serializer::ReadStrings"); } while (j--) { if (temp >= _buffer + BLKSIZE) { bytesRead = ReadBlock(++_currentBlock); temp = _buffer; if ((bytesRead < j) && (bytesRead != BLKSIZE)) { theStrings.clear(); throw FileException("Reading less that than needed for Strings", "Serializer::ReadStrings"); } } theStrings[i] += (*temp++); } } } UInt32 Serializer::WriteUInt32(const UInt32 theWord) { UInt32 temp = _indices.size(); WriteUInt32AtIndex(theWord, _indices.size()); SetVirtualLength(temp); return(temp); } UInt32 Serializer::WriteUInt32s(const vector& theWords) { UInt32 temp = _indices.size(); WriteUInt32sAtIndex(theWords, _indices.size()); SetVirtualLength(temp); return(temp); } UInt32 Serializer::WriteString(const string& theString) { UInt32 temp = _indices.size(); WriteStringAtIndex(theString, _indices.size()); SetVirtualLength(temp); return (temp); } UInt32 Serializer::WriteStrings(const vector& theStrings) { UInt32 temp = _indices.size(); WriteStringsAtIndex(theStrings, _indices.size()); SetVirtualLength(temp); return (temp); } UInt32 Serializer::UpdateUInt32(const UInt32 theWord, const UInt32 oldIndex) { if (_mode == READ_MODE) { throw FileModeException("Update attempt in read-only file", "Serializer::UpdateUInt32"); } if (oldIndex >= _indices.size()) { throw out_of_range("Invalid index in Serializer::UpdateUInt32"); } if ((_indices[oldIndex].dataType != UWORD_TYPE) && (_indices[oldIndex].dataType != WORD_TYPE)) { throw InvalidStateException("Attempt to update non-UInt32", "Serializer::UpdateUInt32"); } if (_indices[oldIndex].blockNumber == 0) { throw InvalidStateException("Attempt to update deleted index", "Serializer::UpdateUInt32"); } UInt32 newIndex = oldIndex; // This used to be -1 if (_indices[oldIndex].vLength < UINT32_SIZE) { Delete(oldIndex); newIndex = WriteUInt32(theWord); } else { WriteUInt32AtIndex(theWord, oldIndex); } return (newIndex); } UInt32 Serializer::UpdateUInt32s(const vector& theWords, const UInt32 oldIndex) { if (_mode == READ_MODE) { throw FileModeException("Update attempt in read-only file", "Serializer::UpdateUInt32s"); } if (oldIndex >= _indices.size()) { throw out_of_range("Invalid index in Serializer::UpdateUInt32s"); } if ((_indices[oldIndex].dataType != UWORDS_TYPE) && (_indices[oldIndex].dataType != WORDS_TYPE)) { throw InvalidStateException("Attempt to update non-UInt32s", "Serializer::UpdateUInt32s"); } if (_indices[oldIndex].blockNumber == 0) { throw InvalidStateException("Attempt to update deleted index", "Serializer::UpdateUInt32s"); } if (theWords.empty()) { throw EmptyValueException("Empty words vector", "Serializer::UpdateUInt32s"); // return UWORDS_NULL_BEFORE_WRITE; } UInt32 newIndex = oldIndex; // VLAD - This used to be -1 UInt32 totalLength = (theWords.size() + 1) * UINT32_SIZE; if (_indices[oldIndex].vLength < totalLength) { Delete(oldIndex); newIndex = WriteUInt32s(theWords); } else { WriteUInt32sAtIndex(theWords, oldIndex); } return (newIndex); } UInt32 Serializer::UpdateString(const string& theString, const UInt32 oldIndex) { if (_mode == READ_MODE) { throw FileModeException("Update attempt in read-only file", "Serializer::UpdateString"); } if (oldIndex >= _indices.size()) { throw out_of_range("Invalid index in Serializer::UpdateString"); } if (_indices[oldIndex].dataType != STRING_TYPE) { throw InvalidStateException("Attempt to update non-String", "Serializer::UpdateString"); } if (_indices[oldIndex].blockNumber == 0) { throw InvalidStateException("Attempt to update deleted index", "Serializer::UpdateString"); } // if (!theString) return STRING_NULL_BEFORE_WRITE; UInt32 newIndex = oldIndex; // VLAD - This used to be -1 if (_indices[oldIndex].vLength < (theString.size() + UINT32_SIZE)) { Delete(oldIndex); newIndex = WriteString(theString); } else { WriteStringAtIndex(theString, oldIndex); } return (newIndex); } UInt32 Serializer::UpdateStrings(const vector& theStrings, const UInt32 oldIndex) { if (_mode == READ_MODE) { throw FileModeException("Update attempt in read-only file", "Serializer::UpdateStrings"); } if (oldIndex >= _indices.size()) { throw out_of_range("Invalid index in Serializer::UpdateStrings"); } if (_indices[oldIndex].dataType != STRINGS_TYPE) { throw InvalidStateException("Attempt to update non-String", "Serializer::UpdateStrings"); } if (_indices[oldIndex].blockNumber == 0) { throw InvalidStateException("Attempt to update deleted index", "Serializer::UpdateStrings"); } if (theStrings.empty()) { throw EmptyValueException("Empty strings vector", "Serializer::UpdateStrings"); // return STRING_NULL_BEFORE_WRITE; } UInt32 newIndex = oldIndex; // VLAD - This used to be -1 UInt32 totalLength = 0; for (UInt32 i = 0; i < theStrings.size(); i++) { totalLength += theStrings[i].size(); } totalLength += (theStrings.size() + 1) * UINT32_SIZE; if (_indices[oldIndex].vLength < totalLength) { Delete(oldIndex); newIndex = WriteStrings(theStrings); } else { WriteStringsAtIndex(theStrings, oldIndex); } return (newIndex); } void Serializer::Delete(const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Delete index attempt in read-only file", "Serializer::Delete"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::Delete"); } _indices[index].blockNumber = 0; // VLAD - WE BETTER ADD CODE TO MOVE BACK THE POINTER AND REUSE THE // SPACE AT THE END OF THE FILE. IN OTHER WORDS IF THE DELETED INDEX // EQUALS _indices.size() - 1, do special processing } void Serializer::WriteUInt32AtIndex(const UInt32 theWord, const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::WriteUInt32AtIndex"); } if (index > _indices.size()) { throw out_of_range("Invalid index in Serializer::WriteUInt32AtIndex"); } char* temp = GetWritingPoint(index); _indices[index].blockNumber = _currentBlock; _indices[index].offset = _currentOffset; _indices[index].length = UINT32_SIZE; _indices[index].dataType = UWORD_TYPE; _PutUInt32(theWord, temp); temp += UINT32_SIZE; WriteLast(temp); } void Serializer::WriteUInt32sAtIndex(const vector& theWords, const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::WriteUInt32sAtIndex"); } if (index > _indices.size()) { throw out_of_range("Invalid index in "\ "Serializer::WriteUInt32sAtIndex"); } char* temp = GetWritingPoint(index); // Number of words + the size of each word UInt32 totalLength = UINT32_SIZE * (theWords.size() + 1); _indices[index].blockNumber = _currentBlock; _indices[index].offset = _currentOffset; _indices[index].length = totalLength; _indices[index].dataType = UWORDS_TYPE; // First write the number of words _PutUInt32(theWords.size(), temp); temp += UINT32_SIZE; UInt32 wordsLeft = (_buffer + BLKSIZE - temp) / UINT32_SIZE; for (UInt32 i = 0; i < theWords.size(); i++) { if (wordsLeft == 0) { WriteBlock(_currentBlock++); temp = _buffer; wordsLeft = BLKSIZE / UINT32_SIZE; } // Write the current word _PutUInt32(theWords[i], temp); temp += UINT32_SIZE; wordsLeft--; } WriteLast(temp); } void Serializer::WriteStringAtIndex(const string& theString, const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::WriteStringAtIndex"); } if (index > _indices.size()) { throw out_of_range("Invalid index in "\ "Serializer::WriteStringAtIndex"); } char* temp = GetWritingPoint(index); _indices[index].blockNumber = _currentBlock; _indices[index].offset = _currentOffset; _indices[index].length = UINT32_SIZE + theString.size(); _indices[index].dataType = STRING_TYPE; // First write the string size _PutUInt32(theString.size(), temp); temp += UINT32_SIZE; UInt32 octetsLeft = _buffer + BLKSIZE - temp; for (UInt32 i = 0; i < theString.size(); i++) { if (octetsLeft == 0) { WriteBlock(_currentBlock++); temp = _buffer; octetsLeft = BLKSIZE; } // Write the current character *temp++ = theString[i]; octetsLeft--; } WriteLast(temp); } void Serializer::WriteStringsAtIndex(const vector& theStrings, const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::WriteStringsAtIndex"); } if (index > _indices.size()) { throw out_of_range("Invalid index in "\ "Serializer::WriteStringsAtIndex"); } char* temp = GetWritingPoint(index); UInt32 totalLength = 0; for (UInt32 i = 0; i < theStrings.size(); i++) { totalLength += theStrings[i].size(); } // number of strings + size of each string totalLength += UINT32_SIZE * (theStrings.size() + 1); _indices[index].blockNumber = _currentBlock; _indices[index].offset = _currentOffset; _indices[index].length = totalLength; _indices[index].dataType = STRINGS_TYPE; // First write the number of strings _PutUInt32(theStrings.size(), temp); temp += UINT32_SIZE; // Write the size of each string UInt32 wordsLeft = (_buffer + BLKSIZE - temp) / UINT32_SIZE; for (UInt32 i = 0; i < theStrings.size(); i++) { if (wordsLeft == 0) { WriteBlock(_currentBlock++); temp = _buffer; wordsLeft = BLKSIZE / UINT32_SIZE; } // Write the current string size _PutUInt32(theStrings[i].size(), temp); temp += UINT32_SIZE; wordsLeft--; } UInt32 octetsLeft = _buffer + BLKSIZE - temp; for (UInt32 i = 0; i < theStrings.size(); i++) { for (UInt32 j = 0; j < theStrings[i].size(); j++) { if (octetsLeft == 0) { WriteBlock(_currentBlock++); temp = _buffer; octetsLeft = BLKSIZE; } *temp++ = theStrings[i][j]; //see if incrementing is faster octetsLeft--; } } WriteLast(temp); } void Serializer::SwapHeader(tFileHeader& out, const tFileHeader& in) { out.fileIndexBlock = SwapUInt32(in.fileIndexBlock); out.fileIndexNumBlocks = SwapUInt32(in.fileIndexNumBlocks); out.fileIndexLength = SwapUInt32(in.fileIndexLength); out.numIndices = SwapUInt32(in.numIndices); out.reserved[0] = SwapUInt32(in.reserved[0]); out.reserved[1] = SwapUInt32(in.reserved[1]); out.reserved[2] = SwapUInt32(in.reserved[2]); out.version = SwapUInt32(in.version); } void Serializer::SwapIndex(EntryIndex& out, const EntryIndex& in) { out.blockNumber = SwapUInt32(in.blockNumber); out.offset = SwapUInt32(in.offset); out.length = SwapUInt32(in.length); out.dataType = SwapUInt32(in.dataType); out.vLength = SwapUInt32(in.vLength); out.reserved[0] = SwapUInt32(in.reserved[0]); out.reserved[1] = SwapUInt32(in.reserved[1]); out.reserved[2] = SwapUInt32(in.reserved[2]); } UInt32 Serializer::SwapUInt32(const UInt32 theWord) { UInt32 r; char * sp, * dp; sp = (char*)&theWord; dp = (char*)&r; for (unsigned int i=1; i ss; ReadStrings(ss, position); UInt32 num = ss.size(); if (_verbose) _log << " Strings = " << num << endl; for (UInt32 j = 0; j < num; ++j) { if (_verbose) _log << " [" << j << "] " << ss[j] << endl; } ss.clear(); break; } case STRING_TYPE: { string s; ReadString(s, position); if (_verbose) { if (s.empty()) _log << " String is NULL" << endl; else _log << " String[" << s.size() << "] = " << s << endl; } break; } #ifdef VLAD_DECIDE_LATER case WORD_TYPE: Word w = 0; w = GetWord(position, err); if (_verbose) _log << " Word = " << w << endl; break; case WORDS_TYPE: vector ws; GetWords(position, ws, err); if (_verbose) _log << " Words = " << ws.size() << endl; for (UInt32 j = 0; j < ws.size(); ++j) { if (_verbose) _log << " [" << j << "] " << ws[j] << endl; } ws.clear(); break; #endif case UWORD_TYPE: { UInt32 uw = ReadUInt32(position); if (_verbose) _log << " UInt32 = " << uw << endl; break; } case UWORDS_TYPE: { vector uws; ReadUInt32s(uws, position); if (_verbose) _log << " UInt32s = " << uws.size() << endl; for (UInt32 j = 0; j < uws.size(); ++j) { if (_verbose) _log << " [" << j << "] " << uws[j] << endl; } if (!uws.empty()) uws.clear(); break; } default: { if (_verbose) _log << "No method for data type " << _indices[position].dataType << endl; break; } } } if (_verbose) _log << "+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+" << endl; } void Serializer::_WriteFileHeader() { _fileHeader.numIndices = _indices.size(); _fileHeader.fileIndexNumBlocks = (_fileHeader.numIndices / _indicesPerBlock) + 1; if (_fileHeader.numIndices % _indicesPerBlock == 0) { _fileHeader.fileIndexNumBlocks--; } _fileHeader.fileIndexLength = _fileHeader.numIndices * sizeof(EntryIndex); GetLastDataBuffer(); if (_currentOffset != 0) { _currentOffset = 0; _currentBlock++; } _fileHeader.fileIndexBlock = _currentBlock; char* temp = _buffer; UInt32 indicesInBlock = _indicesPerBlock; for (UInt32 i = 0; i < _fileHeader.fileIndexNumBlocks; ++i) { if (i == (_fileHeader.fileIndexNumBlocks - 1)) { indicesInBlock = _fileHeader.numIndices - (_indicesPerBlock * i); } for (UInt32 j = 0; j < indicesInBlock; ++j) { _PutIndex(_indices[i * _indicesPerBlock + j], temp); temp += sizeof(EntryIndex); } WriteBlock(_currentBlock++); temp = _buffer; } // Set the buffer to all zeroes memset(_buffer, 0, BLKSIZE); _PutHeader(_buffer); WriteBlock(0); } void Serializer::_ReadFileHeader() { UInt32 bytesRead = ReadBlock(0); if (bytesRead < sizeof(tFileHeader)) { throw FileException("Read file header is too short", "Serializer::_ReadFileHeader"); } _GetHeader(_buffer); if (_fileHeader.numIndices == 0) { return; } if (((_fileHeader.fileIndexLength/sizeof(EntryIndex)) != _fileHeader.numIndices) || (_fileHeader.fileIndexBlock < 2) || (_fileHeader.fileIndexNumBlocks < 1)) { // Not enough bytes read throw FileException("Read file header size is inconsistent", "Serializer::_ReadFileHeader"); } UInt32 indicesInBlock = _indicesPerBlock; for (UInt32 i = 0; i < _fileHeader.fileIndexNumBlocks; ++i) { if (i == (_fileHeader.fileIndexNumBlocks - 1)) { indicesInBlock = _fileHeader.numIndices - (_indicesPerBlock * i); } bytesRead = ReadBlock(_fileHeader.fileIndexBlock + i); if (bytesRead < (indicesInBlock * sizeof(EntryIndex))) { throw FileException("File header content is inconsistent", "Serializer::_ReadFileHeader"); } char* temp = _buffer; for (UInt32 j = 0; j < indicesInBlock; ++j, temp += sizeof(EntryIndex)) { EntryIndex tmpindex; _GetIndex(tmpindex, temp); if (tmpindex.blockNumber != 0) { // Only store non-deleted indices. _indices.push_back(tmpindex); } } } _currentBlock = _indices[_indices.size() - 1].blockNumber; _currentOffset = _indices[_indices.size() - 1].offset + _indices[_indices.size() - 1].vLength; } void Serializer::GetLastDataBuffer(void) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::GetLastDataBuffer"); } if (_indices.empty()) { // The first item is always written in block number 1 at offset 0 _currentBlock = 1; _currentOffset = 0; return; } UInt32 prevBlock = _currentBlock; _currentBlock = _indices[_indices.size() - 1].blockNumber; _currentOffset = _indices[_indices.size() - 1].offset + _indices[_indices.size() - 1].vLength; int a1 = _buffer + _currentOffset - (char*)0; // word align the offset UInt32 n = a1 % UINT32_SIZE; if (n != 0) _currentOffset += (UINT32_SIZE - n); while (_currentOffset >= BLKSIZE) { _currentOffset -= BLKSIZE; _currentBlock++; a1 = _buffer + _currentOffset - (char*)0; // word align the offset n = a1 % UINT32_SIZE; if (n != 0) _currentOffset += (UINT32_SIZE - n); } if (prevBlock != _currentBlock) { WriteBlock(prevBlock); UInt32 bytesRead = ReadBlock(_currentBlock); if (bytesRead != BLKSIZE) { if (_verbose) _log << "**Quitting with bytesRead = " << bytesRead << endl; throw FileException("Reading less than block size", "Serializer::GetLastDataBuffer"); //return NOT_ENOUGH_BYTES_READ; } } } void Serializer::GetDataBufferAtIndex(const UInt32 index) { if (_mode == READ_MODE) { throw FileModeException("Write attempt in read-only file", "Serializer::GetDataBufferAtIndex"); } if (index >= _indices.size()) { throw out_of_range("Invalid index in Serializer::"\ "GetDataBufferAtIndex"); } UInt32 currBlock = 0; if (_indices[index].blockNumber == 0) currBlock = _indices[_indices.size() - 1].blockNumber; else currBlock = _indices[index].blockNumber; UInt32 currOffset = _indices[index].offset; if (currBlock != _currentBlock) { WriteBlock(_currentBlock); _currentBlock = currBlock; _currentOffset = currOffset; UInt32 bytesRead = ReadBlock(_currentBlock); if (bytesRead != BLKSIZE) { throw FileException("Reading less than block size", "Serializer::GetDataBufferAtIndex"); } } } void Serializer::OpenFileIO(const string& fileName, const eFileMode fileMode) { int openMode = O_RDONLY; switch (fileMode) { case READ_MODE: openMode = O_RDONLY; break; case CREATE_MODE: openMode = O_RDWR | O_CREAT | O_TRUNC; break; case UPDATE_MODE: openMode = O_RDWR | O_CREAT; break; default: openMode = O_RDONLY; break; } if ((_fd = open(fileName.c_str(), openMode, S_IRUSR|S_IWUSR)) < 0) { throw FileException("Could not open file: " + fileName, "BlockIO::OpenFile"); } SInt32 lseekoff = lseek(_fd, 0L, SEEK_END); if (lseekoff == -1) { throw FileException("Could not seek to the end of the file: " + fileName, "BlockIO::OpenFile"); } _numBlocksIO = lseekoff / BLKSIZE + 1; if ((lseekoff % BLKSIZE) == 0) _numBlocksIO--; if (lseek(_fd, 0L, SEEK_SET) == -1) { throw FileException("Could not seek in the file: " + fileName, "BlockIO::OpenFile"); } _currentBlockIO = 0; } void Serializer::CloseFileIO() { close(_fd); } unsigned int Serializer::ReadBlock(const UInt32 blockNum) { if ((blockNum != 0) && (_currentBlockIO == blockNum)) return BLKSIZE; if (blockNum >= _numBlocksIO) { // Wrong block number. throw out_of_range("Invalid block number in BlockIO::ReadBlock"); } _currentBlockIO = blockNum; return(_theBlock.ReadBlock(_fd, blockNum)); } unsigned int Serializer::WriteBlock(const UInt32 blockNum) { if (blockNum >= _numBlocksIO) _numBlocksIO = blockNum + 1; _currentBlockIO = blockNum; return(_theBlock.WriteBlock(_fd, blockNum)); } void Serializer::AllocateIndices(const UInt32 index) { if (index == _indices.size()) { EntryIndex tmpEntryIndex; tmpEntryIndex.blockNumber = 0; tmpEntryIndex.offset = 0; tmpEntryIndex.length = 0; tmpEntryIndex.dataType = 0; tmpEntryIndex.vLength = 0; tmpEntryIndex.reserved[0] = 0; tmpEntryIndex.reserved[1] = 0; tmpEntryIndex.reserved[2] = 0; _indices.push_back(tmpEntryIndex); } } void Serializer::WriteLast(const char* const where) { _currentOffset = where - _buffer; UInt32 n = _currentOffset % UINT32_SIZE; if (n != 0) _currentOffset += (UINT32_SIZE - n); if (_currentOffset + UINT32_SIZE > BLKSIZE) { WriteBlock(_currentBlock++); _currentOffset = 0; } } char* Serializer::GetWritingPoint(const UInt32 index) { if (index != _indices.size()) { GetDataBufferAtIndex(index); } else { GetLastDataBuffer(); } AllocateIndices(index); return ((char*)(_buffer + _currentOffset)); } void Serializer::SetVirtualLength(const UInt32 index) { UInt32 n = _indices[index].length % UINT32_SIZE; if (n == 0) n = UINT32_SIZE; _indices[index].vLength = _indices[index].length + (UINT32_SIZE - n); } core-wrapper-v1.005-prod-src/common/src/GenCont.C0000755007671600274300000000137412231222061021623 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include #include "GenString.h" #include "GenCont.h" using std::string; using std::vector; using std::find_if; using std::bind2nd; GenCont::GenCont() { } GenCont::~GenCont() { } bool GenCont::IsInVector(const string& element, const vector& contVector, const Char::eCompareType compareType) { vector::const_iterator where = find_if(contVector.begin(), contVector.end(), bind2nd(StringEqualTo(compareType), element)); return (where != contVector.end()); } bool GenCont::IsInVectorCi(const string& element, const vector& contVector) { return (IsInVector(element, contVector, Char::eCASE_INSENSITIVE)); } core-wrapper-v1.005-prod-src/common/src/mapped_ptr_vector.C0000644007671600274300000002466312231222061024006 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef MAPPED_PTR_VECTOR_C #define MAPPED_PTR_VECTOR_C #include #include #include #include "Exceptions.h" #include "mapped_ptr_vector.h" using std::out_of_range; using std::string; using std::vector; using std::pair; using std::make_pair; template mapped_ptr_vector::mapped_ptr_vector() { } template mapped_ptr_vector::mapped_ptr_vector( const StringCompareT& cmp) : _index(cmp) { } template mapped_ptr_vector::mapped_ptr_vector( const mapped_ptr_vector& inMappedPtrVector) { _vector = inMappedPtrVector._vector; _index = inMappedPtrVector._index; _currentName = inMappedPtrVector._currentName; _currentIndices = inMappedPtrVector._currentIndices; } template mapped_ptr_vector::~mapped_ptr_vector() { clear(); } template void mapped_ptr_vector::operator=(const mapped_ptr_vector& inMappedPtrVector) { _vector = inMappedPtrVector._vector; _index = inMappedPtrVector._index; _currentName = inMappedPtrVector._currentName; _currentIndices = inMappedPtrVector._currentIndices; } template unsigned int mapped_ptr_vector::size() const { return(_vector.size()); } template bool mapped_ptr_vector::empty() const { return(_vector.empty()); } template void mapped_ptr_vector::clear() { _vector.clear(); _index.clear(); _currentName.clear(); } template bool mapped_ptr_vector::operator==( const mapped_ptr_vector& inMappedPtrVector) { return(_vector == inMappedPtrVector._vector); } template void mapped_ptr_vector::push_back(T* inP, const unsigned int fileIndex) { if (inP == NULL) { throw EmptyValueException("NULL vector", "mapped_ptr_vector::push_back"); } _vector.push_back(inP); typename tIndex::value_type valuePair(inP->GetName(), make_pair(_vector.size() - 1, fileIndex)); _index.insert(valuePair); _currentName = inP->GetName(); _currentIndices = make_pair(_vector.size() - 1, fileIndex); } template void mapped_ptr_vector::push_back(const string& name, const unsigned int fileIndex) { _vector.push_back(NULL); typename tIndex::value_type valuePair(name, make_pair(_vector.size() - 1, fileIndex)); _index.insert(valuePair); _currentName = name; _currentIndices = make_pair(_vector.size() - 1, fileIndex); } template void mapped_ptr_vector::push_back( const vector& names, const vector& fileIndices) { if (names.size() != fileIndices.size()) { throw out_of_range("Different sizes of names and fileIndices in"\ " mapped_ptr_vector::push_back"); } for (unsigned int nameI = 0; nameI < names.size(); ++nameI) { push_back(names[nameI], fileIndices[nameI]); } } template void mapped_ptr_vector::push_back(const vector& names) { for (unsigned int nameI = 0; nameI < names.size(); ++nameI) { push_back(names[nameI], 0); } } template void mapped_ptr_vector::set(T* inP) { if (inP == NULL) { throw EmptyValueException("NULL vector", "mapped_ptr_vector::set"); } pair indices = get_indices(inP->GetName()); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::set"); } _vector[indices.first] = inP; } template T& mapped_ptr_vector::operator[](unsigned int index) { if (index >= _vector.size()) { throw out_of_range("Invalid index in"\ " mapped_ptr_vector::operator[]"); } return((T&)(*(_vector[index]))); } template T& mapped_ptr_vector::operator[](const string& name) { pair indices = get_indices(name); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::operator[]"); } return((T&)(*(_vector[indices.first]))); } template unsigned int mapped_ptr_vector::find(const string& name) { pair indices = get_indices(name); return(indices.first); } template void mapped_ptr_vector::rename(const string& oldName, const string& newName) { pair indices = get_indices(oldName); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::rename"); } // Erase it from the map as it is about to change _index.erase(oldName); typename tIndex::value_type valuePair(newName, indices); _index.insert(valuePair); _vector[indices.first]->SetName(newName); typename tIndex::key_compare keyComp = _index.key_comp(); if (is_equal(_currentName, oldName, keyComp)) { _currentName = newName; } } template void mapped_ptr_vector::erase(const string& name) { pair indices = get_indices(name); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::erase"); } _vector.erase(_vector.begin() + indices.first); _index.erase(name); // VLAD - PERFORMANCE - CAN THIS BE DONE MORE EFFICIENTLY USING FIND // AND NOT GOING THROUGH THE COMPLETE CONTAINER // Reduce by one all table indices greater than the table index of the // deleted table. for (typename tIndex::iterator pos = _index.begin(); pos != _index.end(); ++pos) { if (pos->second.first > indices.first) { --(pos->second.first); } } typename tIndex::key_compare keyComp = _index.key_comp(); if (is_equal(_currentName, name, keyComp)) { _currentName.clear(); _currentIndices = make_pair(_vector.size(), (unsigned int)0); } } template bool mapped_ptr_vector::is_read(const string& name) { pair indices = get_indices(name); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::is_read"); } if (_vector[indices.first] != NULL) { return(true); } else { return(false); } } template void mapped_ptr_vector::read(const string& name) { pair indices = get_indices(name); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::read"); } _vector[indices.first]->Read(indices.second); } template unsigned int mapped_ptr_vector::write(const string& name) { // VLAD TROUBLESHOOT POINT // VLAD PERFORMANCE pair indices = get_indices(name); if (indices.first == _vector.size()) { throw NotFoundException("Object not found", "mapped_ptr_vector::write"); } // Erase it from the map as it is about to change _index.erase(name); indices.second = _vector[indices.first]->Write(); typename tIndex::value_type valuePair(name, indices); _index.insert(valuePair); _currentName = name; _currentIndices = indices; return(indices.second); } template pair mapped_ptr_vector::get_indices(const string& name) { if (_vector.empty()) { // Empty container. Return invalid index. return(make_pair(_vector.size(), (unsigned int)0)); } typename tIndex::key_compare keyComp = _index.key_comp(); if (is_equal(name, _currentName, keyComp)) { return(_currentIndices); } else { // Return index of found value or invalid index typename tIndex::iterator pos = _index.find(name); if (pos != _index.end()) { // Update cache _currentName = name; _currentIndices = pos->second; // Found return(pos->second); } else { // Not found. Return invalid index. return(make_pair(_vector.size(), (unsigned int)0)); } } } template string mapped_ptr_vector::get_name(const unsigned int index) { if (index >= _vector.size()) { throw out_of_range("Invalid index in"\ " mapped_ptr_vector::get_name"); } string ret; // Return index of found value or invalid index for (typename tIndex::iterator pos = _index.begin(); pos != _index.end(); ++pos) if (pos->second.first == index) { ret = pos->first; } return(ret); } template void mapped_ptr_vector::get_sorted_indices( vector& sortedIndices) { sortedIndices.clear(); // Return index of found value or invalid index for (typename tIndex::iterator pos = _index.begin(); pos != _index.end(); ++pos) { sortedIndices.push_back(pos->second.first); } } template bool mapped_ptr_vector::is_equal(const string& first, const string& second, const typename tIndex::key_compare& keyComp) const { return(!(keyComp(first, second) || keyComp(second, first))); } #endif core-wrapper-v1.005-prod-src/common/obj/0000755007671600274300000000000012231222115020135 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/common/.project0000644007671600274300000000460012231222061021032 0ustar vladimirrcsbdev common-v4.5 org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, org.eclipse.cdt.make.core.cleanBuildTarget org.eclipse.cdt.make.core.enableCleanBuild true ?name? org.eclipse.cdt.make.core.append_environment true org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.buildLocation ${workspace_loc:/common-v4.5/Debug} org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.fullBuildTarget org.eclipse.cdt.make.core.autoBuildTarget org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder org.eclipse.cdt.core.ccnature org.eclipse.cdt.managedbuilder.core.ScannerConfigNature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.core.cnature core-wrapper-v1.005-prod-src/common/SConscript0000644007671600274300000000320212231222061021372 0ustar vladimirrcsbdev# # SConscript for common-v4.5 # Created: Aug 16, 2006 - Jdw # Updated: Aug 23, 2006 - Jdw # Add object install # Mar 30, 2011 jdw clone environment Import('env') env=env.Clone() # if (len(env.subst('$MYDEBUG')) > 0): dict = env.Dictionary() for k,v in dict.items(): print k, " = ", str(v) # libName = 'common' libSrcList =['src/RcsbPlatform.C', 'src/RcsbFile.C', 'src/BlockIO.C', 'src/CifString.C', 'src/Serializer.C', 'src/GenString.C', 'src/GenCont.C', 'src/Exceptions.C', 'src/DataInfo.C', 'src/mapped_vector.C', 'src/mapped_ptr_vector.C'] libObjList = [s.replace('.C','.o') for s in libSrcList] # libIncList =['include/RcsbPlatform.h', 'include/RcsbFile.h', 'include/BlockIO.h', 'include/CifString.h', 'include/Serializer.h', 'include/rcsb_types.h', 'include/GenString.h', 'include/GenCont.h', 'include/Exceptions.h', 'include/DataInfo.h', 'include/mapped_vector.h', 'include/mapped_ptr_vector.h', 'src/mapped_vector.C', 'src/mapped_ptr_vector.C'] # myLib=env.Library(libName,libSrcList) # # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Default('install-lib','install-include') # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-lib','install-include','install-obj') # core-wrapper-v1.005-prod-src/common/Makefile0000644007671600274300000001015512231222061021025 0ustar vladimirrcsbdev# # COMMON module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries ALL_DEP_LIBS = # Module libraries MOD_LIB = common.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_REGULAR_FILES = RcsbPlatform.ext \ RcsbFile.ext \ BlockIO.ext \ Serializer.ext \ GenString.ext \ CifString.ext \ GenCont.ext \ Exceptions.ext \ DataInfo.ext BASE_TEMPLATE_FILES = mapped_vector.ext \ mapped_ptr_vector.ext BASE_FILES = $(BASE_REGULAR_FILES) $(BASE_TEMPLATE_FILES) # Base template source files. Replace ".ext" with ".C" BASE_TEMPLATE_SRC_FILES = ${BASE_TEMPLATE_FILES:.ext=.C} # Source files. Replace ".ext" with ".C" SRC_FILES = ${BASE_FILES:.ext=.C} # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_FILES:.ext=.h} EXTRA_HEADER_FILES = CifDefs.h rcsb_types.h rcsb_math.h HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) @cd $(SRC_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(BASE_TEMPLATE_SRC_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Install agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES); \ rm -rf $(BASE_TEMPLATE_SRC_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/common/README0000644007671600274300000000104612231222061020244 0ustar vladimirrcsbdev Installation Notes for the CIFOBJ - Class Library cifobj-common Release 4.00 The 4.00 version of CIFOBJ is being distributed as several source libraries with example programs. This file contains instructions for installing the cifobj-common library and its sample programs. This library must be installed before cifobj-loader or cifobj are installed. These can be obtained from ftp://ndbserver.rutgers.edu/pubs/programs. core-wrapper-v1.005-prod-src/tables/0000755007671600274300000000000012231222123017344 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/tables/include/0000755007671600274300000000000012231222115020770 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/tables/include/TTable.h0000644007671600274300000004706312231222062022327 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file TTable.h ** ** \brief Header file for TTable class. */ #ifndef TTABLE_H #define TTABLE_H #include #include #include "TableError.h" #include "Serializer.h" #define TTABLE_COLUMN_DELETE_AS_REMOVE /** ** \class TTable ** ** \brief Private class that represents a table of tuples. ** ** This class represents a two-dimensional table of cells. Each cell is ** represented by a text string. Tuples are horizontal table entities ** identified by tuple indices, which are unsigned integers ranging from zero ** to the number of tuples minus one. Tuples are vertical table entities ** identified by tuple indices. The class provides methods for table ** construction and destruction, assignment operator, tuple and column based ** methods for addition, insertion, retrieval, update, deletion, cell based ** methods for update and retrieval and table printing. */ class TTable { public: /** ** Constructs a tuple table. ** ** \b Parameters: None ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 columns and 0 tuples. ** ** \b Exceptions: None */ TTable(); /** ** Constructs a tuple table by copying from another table ** (copy constructor). ** ** \param[in] inTable - reference to a table that will be copied to ** the newly constructed table ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has the same content as the table ** referenced by \e inTable. ** ** \b Exceptions: None */ TTable(const TTable& inTable); /** ** Destructs a table. ** ** \b Parameters: None ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \b Exceptions: None */ virtual ~TTable(); /** ** Copies a tuple table to another table (assignment operator). ** ** \param[in] inTable - reference to the source table ** ** \return Reference to the destination table ** ** \pre None ** ** \post Constructed table has the same content as the table ** referenced by \e inTable. ** ** \b Exceptions: None */ TTable& operator=(const TTable& inTable); /** ** Deletes all the content from the table. ** ** \b Parameters: None ** ** \return None ** ** \pre None ** ** \post Table has 0 columns and 0 tuples. ** ** \b Exceptions: None */ void Clear(); /** ** Retrieves the number of tuples in the table. ** ** \b Parameters: None ** ** \return The number of tuples in the table. ** ** \pre None ** ** \post None ** ** \b Exceptions: None */ inline unsigned int GetNumTuples() const; /* \todo Re-use much of the comment of InsertTuple() */ unsigned int AddTuple(const std::vector& tuple = std::vector()); /** ** Inserts a new tuple at the specified tuple index and shifts, ** to the right by one, the specified existing tuple and all tuples ** after it. ** ** \param[in] tupleIndex - the index of the tuple at which the new tuple ** is to be inserted ** \param[in] tuple - optional parameter that contains the values which ** are to be used to fill in the newly inserted tuple. If \e tuple is ** specified, filling starts at column index 0 and continues until size ** of \e tuple. If \e tuple is not specified, the newly inserted tuple is ** filled with empty values, where filling starts at column index 0 and ** ends at column index "number of columns - 1". ** ** \return None ** ** \pre \e tupleIndex must be greater than 0 and less than or equal to ** the number of tuples ** ** \pre If \e tuple is specified, the size of \e tuple must be less than or ** equal to the number of columns. ** \pre The tuple which comes, in order, before the tuple with name ** \e atColName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 columns) and \e tuple is specified, ** the number of columns is set to the size of \e tuple. Otherwise, the ** number of columns is unchanged. ** ** \exception out_of_range - if \e tupleIndex is greater than than the ** number of tuples ** \exception out_of_range - if size of \e tuple is greater than the number ** of columns ** \exception out_of_range - if tuple, which comes, in order, before the ** tuple with name \e atColName, is empty. */ void InsertTuple(const unsigned int tupleIndex, const std::vector& tuple = std::vector()); void InsertTuple(const unsigned int tupleIndex, std::vector::const_iterator tupleBeg, std::vector::const_iterator tupleEnd); /** ** Inserts a new tuple at the specified tuple index and shifts, ** to the right by one, the specified existing tuple and all tuples ** after it. ** ** \param[in] tupleIndex - the index of the tuple at which the new tuple ** is to be inserted ** \param[in] tuple - contains the values which are to be used to fill in ** the newly inserted tuple. Filling starts at column index 0 and ** continues until size of \e tuple. ** ** \return None ** ** \pre \e tupleIndex must be greater than 0 and less than the number ** of tuples ** ** \pre The size of \e tuple must be less than or equal to the number ** of columns. ** \pre The tuple which comes, in order, before the tuple with name ** \e atColName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 columns) and \e tuple is specified, the ** number of columns is set to the size of \e tuple. Otherwise, the ** number of columns is unchanged. ** ** \exception out_of_range - if \e tupleIndex is greater than than the ** number of tuples ** \exception out_of_range - if size of \e tuple is greater than the number ** of columns ** \exception out_of_range - if tuple, which comes, in order, before the ** tuple with name \e atColName, is empty. */ void FillTuple(const unsigned int tupleIndex, const std::vector& tuple, const unsigned int fromColIndex = 0); void GetTuple(std::vector& tuple, const unsigned int tupleIndex, const unsigned int fromColIndex, unsigned int toColIndex); const std::vector& GetTuple(const unsigned int tupleIndex); /** ** Sets all cells in the tuple to empty string. ** ** \param[in] colName - the name of the tuple ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Tuple with name \e colName must be present ** ** \post Tuple length is unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if tuple with name \e colName ** does not exist */ void ClearTuple(const unsigned int tupleIndex); /** ** Deletes a tuple from the table. ** ** \param[in] colName - the name of the tuple ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Tuple with name \e colName must be present ** ** \post The number of table tuples is reduced by one. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if tuple with name \e colName ** does not exist */ void DeleteTuple(const unsigned int tupleIndex); /** ** Retrieves the number of columns in the table. ** ** \b Parameters: None ** ** \return The number of columns in the table. ** ** \pre None ** ** \post None */ inline unsigned int GetNumColumns() const; /** ** Adds a new column to the bottom end of the table. For an empty table, ** the number of inserted cells is equal to the number of table tuples. ** For a non-empty table, the number of inserted cells is equal to the ** number of non-empty tuples (this is in order to prevent creation of ** non-rectangular tables). The newly added column is, optionally, ** filled with values, starting at the first tuple. ** ** \param[in] column - optional parameter that contains the values which ** are to be used to fill in the newly added column. Filling starts at ** the first tuple and continues until size of \e column. ** ** \return The new number of columns after the column addition. ** ** \pre Table must have at least one tuple, which can be empty. ** \pre If table is not empty and \e column is specified, the size of ** \e column must be less than or equal to the number of non-empty ** tuples. This is in order to prevent creation of non-rectangular ** tables. ** \pre If table is empty and \e column is specified, the size of ** \e column must be less than or equal to the number of tuples. ** ** \post The number of columns is increased by one. ** ** \exception EmptyContainerException - if table has no tuples. ** \exception out_of_range - if table is not empty and size of \e column is ** greater than the number of non-empty tuples. ** \exception out_of_range - if table is empty and size of \e column is ** greater than the number of tuples. */ unsigned int AddColumn(const std::vector& col = std::vector()); /** ** Inserts a new column at the specified column index and shifts, down by ** one, the old column with the specified column index and all other ** columns below it. ** For an empty table, the number of inserted cells is equal to the ** number of table tuples. For a non-empty table, the number of ** inserted cells is equal to the number of non-empty tuples (this is ** in order to prevent creation of non-rectangular tables). The newly ** inserted column is optionally filled with values, starting at the ** first tuple. ** ** \param[in] atColIndex - index of the column at which the new column is ** to be inserted. Note: If \e atColIndex is equal to the number of ** columns, the operation of this method is equivalent to AddRow(). ** \param[in] column - optional parameter that contains the values which ** are to be used to fill in the newly inserted column. Filling starts at ** the first tuple and continues until size of \e column. ** ** \return The new number of columns after the column insertion. ** ** \pre Table must have at least one tuple, which can be empty. ** \pre \e atColIndex must be less than or equal to the number of table ** columns. ** \pre If table is not empty and \e column is specified, the size of ** \e column must be less than or equal to the number of non-empty ** tuples. This is in order to prevent creation of non-rectangular ** tables. ** \pre If table is empty and \e column is specified, the size of ** \e column must be less than or equal to the number of tuples. ** ** \post The number of columns is increased by one. ** \post Row indices of the columns which are below the inserted column are ** invalidated by being increased by 1. ** ** \exception EmptyContainerException - if table has no tuples. ** \exception out_of_range - if \e atColIndex is greater than the number ** of table columns. ** \exception out_of_range - if table is not empty and size of \e column is ** greater than the number of non-empty tuples. ** \exception out_of_range - if table is empty and size of \e column is ** greater than the number of tuples. */ unsigned int InsertColumn(const unsigned int atColIndex, const std::vector& col = std::vector()); void InsertColumn(const unsigned int atColIndex, std::vector::const_iterator colBeg, std::vector::const_iterator colEnd); /** ** Fills, with values, a column at the specified column index, starting ** at the the first tuple. ** ** \param[in] colIndex - index of the column that is to be filled. ** \param[in] column - values which are to be used to fill in the column. ** Filling starts at the first tuple and continues until size of ** \e column. ** ** \return None ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** \pre The size of \e column must be less than or equal to the number of ** non-empty tuples. This is in order to prevent creation of ** non-rectangular tables. ** ** \post None ** ** \exception out_of_range - if \e colIndex is greater than or equal to ** the number of table columns. ** \exception out_of_range - if size of \e column is greater than the ** number of non-empty tuples. */ void FillColumn(const unsigned int colIndex, const std::vector& col, const unsigned int fromTupleIndex = 0); void FillColumn(const unsigned int colIndex, std::vector::const_iterator colBeg, std::vector::const_iterator colEnd, const unsigned int fromTupleIndex = 0); /** ** Retrieves the values in the specified column. ** ** \param[out] column - retrieved column values ** \param[in] colIndex - index of the column which values are to be ** retrieved. ** \param[in] fromColName - optional parameter which specifies the ** column location of the first cell to be retrieved. If not specified ** the first tuple cell is used. ** \param[in] toColName - optional parameter which specifies the ** column location of the last cell to be retrieved. If not specified ** the last non-empty-tuple cell is used. ** ** \return None ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** \pre If \e fromColName is specified, the tuple with name ** \e fromColName must be present and must be non-empty ** \pre If \e toColName is specified, the tuple with name ** \e toColName must be present and must be non-empty ** \pre If \e fromColName is different than \e toColName, it must come ** prior to it in the tuple order. ** ** \post None ** ** \exception out_of_range - if \e colIndex is less than 0 or greater ** than or equal to the number of table columns. ** \exception NotFoundException - If \e fromColName is specified and ** tuple with name \e fromColName does not exist ** \exception NotFoundException - If \e toColName is specified and ** tuple with name \e toColName does not exist ** \exception out_of_range - If \e fromColName is specified and ** tuple with name \e fromColName exists but is empty ** \exception out_of_range - If \e toColName is specified and ** tuple with name \e toColName exists but is empty ** \exception out_of_range - if \e fromColName is different than ** \e toColName and it comes after it in the tuple order. */ void GetColumn(std::vector& col, const unsigned int colIndex, const unsigned int fromTupleIndex, unsigned int toTupleIndex); /** ** Sets all cells in the column to empty string. ** ** \param[in] colIndex - index of the column that is to be cleared. ** ** \return None ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** ** \post None ** ** \exception out_of_range - if \e colIndex is less than 0 or greater ** than or equal to the number of table columns. */ void ClearColumn(const unsigned int colIndex); /** ** Deletes a column with the specified column index. ** ** \param[in] colIndex - index of the column that is to be deleted. ** ** \return None ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** ** \post Number of table columns is reduced by 1. ** \post Row indices of the columns which are below the deleted column are ** invalidated by being reduced by 1. ** ** \exception out_of_range - if \e colIndex is less than 0 or greater ** than or equal to the number of table columns. */ void DeleteColumn(const unsigned int colIndex); /** ** Updates a cell in the table. ** ** \param[in] colIndex - column index of the cell that is to be updated. ** \param[in] colName - the name of the tuple ** ** \return None ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** \pre \e colName must be non-empty ** \pre Tuple with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e colIndex is less than 0 or greater ** than or equal to the number of table columns. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if tuple with name \e colName ** does not exist */ std::string& operator()(const unsigned int tupleIndex, const unsigned int colIndex); /** ** Retrieves a reference to the cell in the table. ** ** \param[in] colIndex - column index of the cell that is to be updated. ** \param[in] colName - the name of the tuple ** ** \return Constant reference to a cell in the table. ** ** \pre \e colIndex must be greater than 0 and less than the number of ** table columns. ** \pre \e colName must be non-empty ** \pre Tuple with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e colIndex is less than 0 or greater ** than or equal to the number of table columns. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if tuple with name \e colName ** does not exist */ const std::string& operator()(const unsigned int tupleIndex, const unsigned int colIndex) const; int Write(Serializer* ser, unsigned int& size); int Read(UInt32 index, Serializer* ser); private: unsigned int _numCols; std::vector*> _tuples; inline unsigned int IntColIndex(const unsigned int colIndex) const; #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE unsigned int _numDelCols; std::vector _delColMap; void EnlargeColMap(const unsigned int numCols); void ReduceColMap(const unsigned int numCols); void MarkColDeleted(const unsigned int colIndex); void UnMarkColDeleted(const unsigned int colIndex); #endif }; std::ostream& operator<<(std::ostream& out, const TTable& sTable); inline unsigned int TTable::GetNumTuples() const { return(_tuples.size()); } inline unsigned int TTable::GetNumColumns() const { #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE return(_numCols - _numDelCols); #else return(_numCols); #endif } inline unsigned int TTable::IntColIndex(const unsigned int colIndex) const { // Returns the TTable internal column index #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE return(_delColMap[colIndex]); #else return(colIndex); #endif } #endif // TTABLE_H core-wrapper-v1.005-prod-src/tables/include/TableError.h0000644007671600274300000000236612231222062023212 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file TableError.h ** ** \brief Utility file that is to be removed soon. */ /* PURPOSE: Error codes */ #ifndef __TABLE_ERROR_H__ #define __TABLE_ERROR_H__ const int NO_TABLE_ERROR = 0; const int ROW_OUT_OF_BOUNDS = -201; const int COLUMN_OUT_OF_BOUNDS = -202; const int NO_TREE_ON_COLUMN = -203; const int INDEX_NAME_NOT_FOUND = -204; const int NEW_COLUMN_LENGTH_ZERO = -205; const int ADD_UPDATE_NULL = -206; const int COLUMN_NAME_NOT_FOUND = -207; const int SOME_COLUMN_NAMES_NOT_FOUND = -208; const int REGEX_COMPILE_FAILED = -209; const int NO_APPROPRIATE_INDEX = -210; const int NOT_FOUND = -211; const int DELETED_ROW = -212; const int INDEX_CORRUPTED = -213; const int KEY_ERROR = -214; const int TABLE_NOT_FOUND = -215; const int ASSERT_WARNING = -275; const int ASSERT_NULL_DATA_POINTER = -280; const int DUPLICATE_ROW = -290; const int TABLE_WARNING = -350; // anything smaller maybe a big error const int NULL_COMPARISON = -400; const int DOUBLE_CONVERSION_ERROR = -401; const int INTEGER_CONVERSION_ERROR = -402; const int NULL_SEARCH_LIST = -403; const int NOT_A_DATATYPE_ERROR = -404; const int ERROR_NO_FILE_NAVIGATOR = -405; const int INTERNAL_INCONSISTENCY_ERROR = -406; #endif core-wrapper-v1.005-prod-src/tables/include/ISTable.h0000644007671600274300000014545112231222062022437 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ISTable.h ** ** \brief Header file for ISTable class. */ #ifndef ISTABLE_H #define ISTABLE_H #include #include #include #include #include "mapped_vector.h" #include "mapped_vector.C" #include "GenString.h" #include "ITTable.h" #include "Serializer.h" typedef std::multimap tIndex; /** ** \class ISTable ** ** \brief Public class that respresents a two-dimensional table of strings. ** ** This class represents a two-dimensional table of cells. Each cell holds ** a text string. The table is identified by its name. Rows are horizontal ** table entities identified by row indices, which are unsigned integers ** ranging from zero to the number of rows minus one. Columns are vertical ** table entities identified by (non-empty) column names. Column names can ** be case-sensitive (by default) or case-insensitive (customizable during ** construction). The class provides methods for table construction and ** destruction, assignment operator, equal operator, column and row based ** methods for addition, insertion, retrieval, update, deletion, cell ** based methods for update and retrieval, column search methods and table ** printing. Table cells are internally stored as vectors of text strings, ** where vectors can represent either columns (by default) or rows ** (customizable during construction). */ class ISTable { public: typedef ITTable::eOrientation eOrientation; static const eOrientation eCOLUMN_WISE = ITTable::eCOLUMN_WISE; static const eOrientation eROW_WISE = ITTable::eROW_WISE; enum eTableDiff { eNONE = 0, eCASE_SENSE, eMORE_COLS, eLESS_COLS, eCOL_NAMES, eMORE_ROWS, eLESS_ROWS, eCELLS, // Used only in block diff to indicate missing table in first block eMISSING, // Used only in block diff to indicate extra table in first block eEXTRA }; typedef ITTable::eSearchType eSearchType; static const eSearchType eEQUAL = ITTable::eEQUAL; static const eSearchType eLESS_THAN = ITTable::eLESS_THAN; static const eSearchType eLESS_THAN_OR_EQUAL = ITTable::eLESS_THAN_OR_EQUAL; static const eSearchType eGREATER_THAN = ITTable::eGREATER_THAN; static const eSearchType eGREATER_THAN_OR_EQUAL = ITTable::eGREATER_THAN_OR_EQUAL; #ifdef VLAD_SECOND_ITTABLE enum eSearchType { eEQUAL = 0, eLESS_THAN, eLESS_THAN_OR_EQUAL, eGREATER_THAN, eGREATER_THAN_OR_EQUAL }; #endif typedef ITTable::eSearchDir eSearchDir; static const eSearchDir eFORWARD = ITTable::eFORWARD; static const eSearchDir eBACKWARD = ITTable::eBACKWARD; #ifdef VLAD_SECOND_ITTABLE enum eSearchDir { eFORWARD = 0, eBACKWARD }; #endif static const unsigned char DT_STRING_VAL = 1; static const unsigned char DT_INTEGER_VAL = 2; // static const unsigned char DT_DOUBLE_VAL = 3; // Sets string comparison case sensitive static const unsigned char CASE_SENSE = 0x00; // Sets string comparison case insensitive static const unsigned char CASE_INSENSE = 0x01; // Sets string comparison to be sensitive to whitespace static const unsigned char W_SPACE_SENSE = 0x00; // Sets string comparison to ignore repeating whitspace. // Also ignores leading and trailing whitespace static const unsigned char W_SPACE_INSENSE = 0x02; // string datatype static const unsigned char DT_STRING = DT_STRING_VAL << 4; // integer datatype static const unsigned char DT_INTEGER = DT_INTEGER_VAL << 4; // VLAD FEATURE NOT WORKING double is not working, maybe integer. check it // double datatype // static const unsigned char DT_DOUBLE = DT_DOUBLE_VAL << 4; /** ** Constructs a table. ** ** \param[in] colCaseSense - optional parameter that indicates case ** sensitivity of column names. Possible values are case sensitive and ** case in-sensitive. If not specified, a table with case sensitive ** column names is constructed. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** \post Constructed table is nameless (its name is an empty string). ** ** \exception: None */ ISTable(const Char::eCompareType colCaseSense = Char::eCASE_SENSITIVE); /** ** Constructs a table. ** ** \param[in] orient - table orientation. Possible values are ** row-wise orientation (vectors of strings represent table rows) and ** column-wise orientation (vectors of strings represent table columns) ** \param[in] colCaseSense - optional parameter that indicates case ** sensitivity of column names. Possible values are case sensitive and ** case in-sensitive. If not specified, a table with case sensitive ** column names is constructed. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** \post Constructed table is nameless (its name is an empty string). ** ** \exception: None */ ISTable(eOrientation orient, const Char::eCompareType colCaseSense = Char::eCASE_SENSITIVE); /** ** Constructs a table. ** ** \param[in] name - the name of the table to be constructed ** \param[in] colCaseSense - optional parameter that indicates case ** sensitivity of column names. Possible values are case sensitive and ** case in-sensitive. If not specified, a table with case sensitive ** column names is constructed. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** ** \exception: None */ ISTable(const std::string& name, const Char::eCompareType colCaseSense = Char::eCASE_SENSITIVE); /** ** Constructs a table. ** ** \param[in] name - the name of the table to be constructed ** \param[in] orient - table orientation. Possible values are ** row-wise orientation (vectors of strings represent table rows) and ** column-wise orientation (vectors of strings represent table columns) ** \param[in] colCaseSense - optional parameter that indicates case ** sensitivity of column names. Possible values are case sensitive and ** case in-sensitive. If not specified, a table with case sensitive ** column names is constructed. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** ** \exception: None */ ISTable(const std::string& name, eOrientation orient, const Char::eCompareType colCaseSense = Char::eCASE_SENSITIVE); /** ** Constructs a table by copying from another table (copy constructor). ** ** \param[in] inTable - reference to a table that will be copied to ** the newly constructed table ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table is a clone (has the same name, internal ** cells orientation, case sensitivity, column names, content) ** as the table referenced by \e inTable. ** ** \exception: None */ ISTable(const ISTable& inTable); /** ** Destructs a table, by releasing all the used resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~ISTable(); /** ** Copies a table to another table (assignment operator). ** ** \param[in] inTable - reference to the source table ** ** \return Reference to the destination table ** ** \pre None ** ** \post Constructed table is a clone (has the same name, internal ** cells orientation, case sensitivity, column names, content) ** as the table referenced by \e inTable. ** ** \exception: None */ ISTable& operator=(const ISTable& inTable); /** ** Compares a table to another table, ignoring the table name. ** ** \param[in] inTable - reference to input table ** ** \return eNONE - if tables are identical ** \return eCASE_SENSE - if tables have different column name case ** sensitivity ** \return eMORE_COLS - if this table has more columns than input table ** \return eLESS_COLS - if this table has less columns than input table ** \return eCOL_NAMES - if tables have different column names ** \return eMORE_ROWS - if this table has more rows than input table ** \return eLESS_ROWS - if this table has less rows than input table ** \return eCELLS - if tables have different content ** ** \pre None ** ** \post None ** ** \exception: None */ eTableDiff operator==(ISTable& inTable); /** ** Retrieves table name. ** ** \param: None ** ** \return Constant reference to a string that contains table name. ** ** \pre None ** ** \post None ** ** \exception: None */ inline const std::string& GetName() const; /** ** Changes the table name. ** ** \param[in] name - the new name of the table ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void SetName(const std::string& name); /** ** Retrieves the number of columns in the table. ** ** \param: None ** ** \return The number of columns in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetNumColumns() const; /** ** Retrieves column names. ** ** \param[out] colNames - retrieved column names ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ const std::vector& GetColumnNames() const; /** ** Checks for column existence. ** ** \param[in] colName - the name of the column ** ** \return true - if column exists ** \return false - if column does not exist ** ** \pre \e colName must be non-empty ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty */ bool IsColumnPresent(const std::string& colName); /** ** Adds a column to the end of the table. ** ** \param[in] colName - the name of the column to be added ** \param[in] col - optional parameter that contains the values which ** are to be used to fill in the newly added column. If \e col is ** specified, filling starts at row index 0 and continues until size ** of \e col. If \e col is not specified, the newly added column is ** filled with empty values, where filling starts at row index 0 and ** ends at row index "number of rows - 1". ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must not be present ** \pre If \e col is specified, the size of \e col must be less than or ** equal to the number of rows. ** ** \post If table is empty (0 rows) and \e col is specified, the number of ** rows is set to the size of \e col. Otherwise, the number of rows is ** unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception AlreadyExistsException - if column with name \e colName ** already exists ** \exception out_of_range - if size of \e col is greater than the number ** of rows */ void AddColumn(const std::string& colName, const std::vector& col = std::vector()); /** ** Inserts a new column at the specified existing column and shifts, ** to the right by one, the specified existing column and all columns ** after it. ** ** \param[in] colName - the name of the column to be inserted ** \param[in] atColName - the name of the column at which the ** new column is to be inserted ** \param[in] col - optional parameter that contains the values which ** are to be used to fill in the newly inserted column. If \e col is ** specified, filling starts at row index 0 and continues until size ** of \e col. If \e col is not specified, the newly inserted column is ** filled with empty values, where filling starts at row index 0 and ** ends at row index "number of rows - 1". ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must not be present ** \pre \e atColName must be non-empty ** \pre Column with name \e atColName must be present ** \pre If \e col is specified, the size of \e col must be less than or ** equal to the number of rows. ** \pre The column which comes, in order, before the column with name ** \e atColName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 rows) and \e col is specified, the number of ** rows is set to the size of \e col. Otherwise, the number of rows is ** unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception AlreadyExistsException - if column with name \e colName ** already exists ** \exception EmptyValueException - if \e atColName is empty ** \exception NotFoundException - if column with name \e atColName ** does not exist ** \exception out_of_range - if size of \e col is greater than the number ** of rows ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e atColName, is empty. */ void InsertColumn(const std::string& colName, const std::string& afColName, const std::vector& col = std::vector()); /** ** Fills a column with values. ** ** \param[in] colName - the name of the column to be filled ** \param[in] col - contains the values which are to be used for filling. ** Filling starts at row index 0 and continues until size of \e col. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre The size of \e col must be less than or equal to the number of ** rows. ** \pre The column which comes, in order, before the column with name ** \e colName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 rows), the number of rows is set to the ** size of \e col. Otherwise, the number of rows is unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if size of \e col is greater than the number ** of rows ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e colName, is empty. */ void FillColumn(const std::string& colName, const std::vector& col); /** ** Retrieves column values. ** ** \param[out] col - retrieved column values ** \param[in] colName - the name of the column which content is to be ** retrieved. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void GetColumn(std::vector& col, const std::string& colName); /** ** Retrieves column values in the specified row range. ** ** \param[out] col - retrieved values ** \param[in] colName - the name of the column which content is to be ** retrieved. ** \param[in] fromRowIndex - the row index of the first cell in the ** column to be retrieved. ** \param[in] toRowIndex - the row index of the last cell in the column ** to be retrieved. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre \e fromRowIndex must be less than or equal to the column length ** \pre \e toRowIndex must be less than or equal to the column length ** \pre \e fromRowIndex must be less than or equal to the \e toRowIndex ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if \e fromRowIndex is greater than the column ** length ** \exception out_of_range - if \e toRowIndex is greater than the column ** length ** \exception out_of_range - if \e fromRowIndex is greater than ** \e toRowIndex */ void GetColumn(std::vector& col, const std::string& colName, const unsigned int fromRowIndex, unsigned int toRowIndex); /** ** Retrieves column values in the specified rows. ** ** \param[out] col - retrieved values ** \param[in] colName - the name of the column which content is to be ** retrieved ** \param[in] rowIndices - row indices of column cells to be retrieved ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre Row indices in \e rowIndices must be less than or equal to the ** column length ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if at least one row index in \e rowIndices is ** greater than the column length */ void GetColumn(std::vector& col, const std::string& colName, const std::vector& rowIndex); /** ** Changes the column name. ** ** \param[in] oldColName - the name of the column which is to be renamed ** \param[in] newColName - the new column name ** ** \return None ** ** \pre \e oldColName must be non-empty ** \pre Column with name \e oldColName must be present ** \pre \e newColName must be non-empty ** \pre Column with name \e newColName must not be present ** ** \post None ** ** \exception EmptyValueException - if \e oldColName is empty ** \exception NotFoundException - if column with name \e oldColName ** does not exist ** \exception EmptyValueException - if \e newColName is empty ** \exception AlreadyExistsException - if column with name \e newColName ** already exists */ void RenameColumn(const std::string& oldColName, const std::string& newColName); /** ** Sets all cells in the column to empty string. ** ** \param[in] colName - the name of the column ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post Column length is unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void ClearColumn(const std::string& colName); /** ** Deletes a column from the table. ** ** \param[in] colName - the name of the column ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post The number of table columns is reduced by one. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void DeleteColumn(const std::string& colName); /** ** Retrieves the number of rows in the table. ** ** \param: None ** ** \return The number of rows in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetNumRows() const; /** ** Adds a row to the end of the table. For an empty table (0 rows), ** the number of inserted cells is equal to the number of table columns. ** For a non-empty table, the number of inserted cells is equal to the ** number of non-empty columns (this is in order to prevent creation of ** non-rectangular tables). The newly added row is, optionally, filled ** with values, starting at the first column. ** ** \param[in] row - optional parameter that contains the values which ** are to be used to fill in the newly added row. If \e row is ** specified, filling starts at the first column and continues until ** size of \e row is reached. If \e row is not specified and table is ** empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of columns is reached. If \e row is not specified and table ** is not empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of non-empty columns is reached. ** ** \return The new number of rows after the row addition. ** ** \pre Table must have at least one column, which can be empty. ** \pre If table is not empty and \e row is specified, the size of \e row ** must be less than or equal to the number of non-empty columns. ** This is in order to prevent creation of non-rectangular tables. ** \pre If table is empty and \e row is specified, the size of \e row must ** be less than or equal to the number of columns. ** ** \post The number of rows is increased by one. ** ** \exception EmptyContainerException - if table has no columns. ** \exception out_of_range - if table is not empty and size of \e row is ** greater than the number of non-empty columns. ** \exception out_of_range - if table is empty and size of \e row is ** greater than the number of columns. */ unsigned int AddRow(const std::vector& row = std::vector()); /** ** Inserts a row at the specified row index and shifts, down by one, ** the old row and all other rows below it. For an empty table (0 rows), ** the number of inserted cells is equal to the number of table columns. ** For a non-empty table, the number of inserted cells is equal to the ** number of non-empty columns (this is in order to prevent creation of ** non-rectangular tables). The newly inserted row is optionally filled ** with values, starting at the first column. ** ** \param[in] atRowIndex - index of the row at which the new row is to be ** inserted. Note: If \e atRowIndex is equal to the number of rows, the ** operation of this method is equivalent to AddRow(). ** \param[in] row - optional parameter that contains the values which ** are to be used to fill in the newly inserted row. If \e row is ** specified, filling starts at the first column and continues until ** size of \e row is reached. If \e row is not specified and table is ** empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of columns is reached. If \e row is not specified and table ** is not empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of non-empty columns is reached. ** ** \return The new number of rows after the row insertion. ** ** \pre Table must have at least one column, which can be empty. ** \pre \e atRowIndex must be greater than or equal to 0 and less than ** or equal to the number of table rows. ** \pre If table is not empty and \e row is specified, the size of \e row ** must be less than or equal to the number of non-empty columns. ** This is in order to prevent creation of non-rectangular tables. ** \pre If table is empty and \e row is specified, the size of \e row must ** be less than or equal to the number of columns. ** ** \post The number of rows is increased by one. ** \post Row indices, of the rows below the inserted row, are invalidated ** by being increased by one. ** ** \exception EmptyContainerException - if table has no columns. ** \exception out_of_range - if \e atRowIndex is greater than the number ** of table rows. ** \exception out_of_range - if table is not empty and size of \e row is ** greater than the number of non-empty columns. ** \exception out_of_range - if table is empty and size of \e row is ** greater than the number of columns. */ unsigned int InsertRow(const unsigned int atRowIndex, const std::vector& row = std::vector()); /** ** Fills, with values, a row at the specified row index, starting at the ** the first column. ** ** \param[in] rowIndex - index of the row that is to be filled. ** \param[in] row - values which are to be used to fill in the row. ** Filling starts at the first column and continues until size of ** \e row is reached. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre The size of \e row must be less than or equal to the number of ** non-empty columns. This is in order to prevent creation of ** non-rectangular tables. ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. ** \exception out_of_range - if size of \e row is greater than the number ** of non-empty columns. */ void FillRow(const unsigned int rowIndex, const std::vector& row); /** ** Retrieves row values. ** ** \param[out] row - retrieved row values ** \param[in] rowIndex - index of the row which values are to be ** retrieved. ** \param[in] fromColName - optional parameter which specifies the ** location of the first cell to be retrieved. If not specified ** the first column cell is used. ** \param[in] toColName - optional parameter which specifies the ** location of the last cell to be retrieved. If not specified ** the last non-empty-column cell is used. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre If \e fromColName is specified, the column with name ** \e fromColName must be present and must be non-empty ** \pre If \e toColName is specified, the column with name ** \e toColName must be present and must be non-empty ** \pre If \e fromColName is different than \e toColName, it must come ** prior to it in the column order. ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. ** \exception NotFoundException - If \e fromColName is specified and ** column with name \e fromColName does not exist ** \exception NotFoundException - If \e toColName is specified and ** column with name \e toColName does not exist ** \exception out_of_range - If \e fromColName is specified and ** column with name \e fromColName exists but is empty ** \exception out_of_range - If \e toColName is specified and ** column with name \e toColName exists but is empty ** \exception out_of_range - if \e fromColName is different than ** \e toColName and it comes after it in the column order. */ void GetRow(std::vector& row, const unsigned int rowIndex, const std::string& fromColName = std::string(), const std::string& toColName = std::string()); /** ** Retrieves a constant reference to a row of values the table. ** ** \param[in] rowIndex - index of a row to which a reference is to be ** retrieved. ** ** \return Constant reference to the row of values in the table. ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. */ const std::vector& GetRow(const unsigned int rowIndex); /** ** Sets all cells in the row to empty string. ** ** \param[in] rowIndex - index of the row that is to be cleared. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** ** \post Number of table rows is unchanged. ** ** \exception out_of_range - if \e rowIndex is greater than or equal to * the number of table rows. */ void ClearRow(const unsigned int rowIndex); /** ** Deletes a row with the specified index and shifts, up by one, ** all other rows below it. ** ** \param[in] rowIndex - index of the row that is to be deleted. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** ** \post Number of table rows is reduced by one. ** \post Row indices of the rows which are below the deleted row are ** invalidated by being reduced by one. ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. */ void DeleteRow(const unsigned int rowIndex); /** ** Deletes rows with specified indices. ** ** \param[in] rows - indices of rows that are to be deleted. ** ** \return None ** ** \pre indices in \e rows must be greater than or equal to 0 and less ** than the number of table rows. ** ** \post Number of table rows is reduced by the size of \e rows. ** \post Row indices of the remaining rows are invalidated by being ** appropriatelly adjusted. ** ** \exception out_of_range - if any row index in \e rows is greater than ** or equal to the number of table rows. */ void DeleteRows(const std::vector& rows); /** ** Retrieves the row index of the last row in the table. ** ** \param: None ** ** \return The index of the last row in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetLastRowIndex(); /** ** Updates a cell in the table. ** ** \param[in] rowIndex - row index of the cell that is to be updated ** \param[in] colName - the name of the column of the cell that is to be ** updated ** \param[in] value - the new value ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal ** to the number of table rows. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void UpdateCell(const unsigned int rowIndex, const std::string& colName, const std::string& value); /** ** Retrieves a constant reference to the cell in the table. ** ** \param[in] rowIndex - row index of the cell ** \param[in] colName - the name of the column of the cell ** ** \return Constant reference to the cell in the table. ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal ** to the number of table rows. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ const std::string& operator()(const unsigned int rowIndex, const std::string& colName) const; /** ** Sets column flags that are only used in column search. These flags ** control how cell values in a column are interpreted at the time of ** search. They can be interpreted as strings or integers, as ** case-sensitive or case-insensitive strings, as space-ignoring ** or space-non-ignoring strings. Multiple flags can be specified using ** "|" operator when invoking this method. ** ** \param[in] colName - the name of the column ** \param[in] flags - column search flags. It can have any or multiple ** "or"-ed values of: DT_STRING, DT_INTEGER, CASE_SENSE, CASE_INSENSE, ** W_SPACE_SENSE, W_SPACE_INSENSE. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void SetFlags(const std::string& colName, const unsigned char flags); /** ** Retrieves data type flag of a column. ** ** \param[in] colName - the name of the column ** ** \return DT_STRING_VAL - if data type of a column is string. ** \return DT_INTEGER_VAL - if data type of a column is integer. ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ unsigned char GetDataType(const std::string& colName); /** ** Searches the columns for the first occurrence of target values and ** returns the row index, where the match was found. The performed search ** is a forward search (starts at row index 0) and search criteria is ** value equality. If match was not found, the number of table rows ** is returned. ** ** \param[in] targets - values that are to be searched for ** \param[in] colNames - column names that are to be searched ** \param[in] indexName - optional parameter not used and will be soon ** be removed ** ** \return the first row index, where the match was found ** \return the number of rows, if the match was not found ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** \pre \e colNames and \e targets must have the same size ** ** \post None ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist ** \exception out_of_range - if \e colNames and \e targets have ** different sizes */ unsigned int FindFirst(const std::vector& targets, const std::vector& colNames, const std::string& indexName = std::string()); /** ** Searches one column for all occurrences of target value and ** returns row indices, where the match was found. ** ** \param[out] res - vector of row indices, where the match was found ** \param[in] target - value that is to be searched for ** \param[in] colName - column name that is to be searched ** \param[in] searchType - optional parameter that specifies search ** criteria: equality, less than, less than or equal, greater than, ** greater than or equal. These are the text strings search criteria. ** If not specified, the search criteria is equality. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void Search(std::vector& res, const std::string& target, const std::string& colName, const unsigned int fromRowIndex = 0, const eSearchDir searchDir = eFORWARD, const eSearchType searchType = eEQUAL); /** ** Searches the columns for all occurrences of target values and ** returns row indices, where the match was found. ** ** \param[out] res - vector of row indices, where the match was found ** \param[in] targets - values that are to be searched for ** \param[in] colNames - column names that are to be searched ** \param[in] searchType - optional parameter that specifies search ** criteria: equality, less than, less than or equal, greater than, ** greater than or equal. These are the text strings search criteria. ** If not specified, the search criteria is equality. ** \param[in] indexName - optional parameter not used and will be soon ** be removed. ** ** \return None ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** \pre \e colNames and \e targets must have the same size ** ** \post None ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist ** \exception out_of_range - if \e colNames and \e targets have ** different sizes */ void Search(std::vector& res, const std::vector& targets, const std::vector& colNames, const unsigned int fromRowIndex = 0, const eSearchDir searchDir = eFORWARD, const eSearchType searchType = eEQUAL, const std::string& indexName = std::string()); /** ** Finds duplicate rows and, optionally, deletes them. ** ** \param[out] duplRows - vector of pairs of indices, where each pair ** indicates a row and its duplicate row ** \param[in] colNames - column names that are of inerest in determining ** duplicate rows. Note that determination of duplicate rows is not ** done based on all values in a row, but based on the cell values ** in the columns specified in this parameter. ** \param[in] keepDuplRows - indicates whether duplicate rows should be ** kept in the table (if true) or deleted (if false). ** \param[in] searchDir - optional parameter which specifies search ** direction. This parameter is only relevant when duplicate rows are ** deleted. If \e searchDir specifies forward search, the deleted ** duplicate rows will have bigger index than the original row. ** If \e searchDir specifies backward search, the deleted duplicate ** rows will have smaller index than the original row. ** ** \return None ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** ** \post If deletion of duplicate rows is requested, the number of ** table rows will be reduced by the number of duplicate rows. ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist */ void FindDuplicateRows(std::vector >& duplRows, const std::vector& colNames, const bool keepDuplRows, const eSearchDir searchDir = eFORWARD); /** ** Retrieves case sensitivity of column names. ** ** \param: None ** ** \return eCASE_SENSITIVE - if case sensitive ** \return eCASE_INSENSITIVE - if case in-sensitive ** ** \pre None ** ** \post None ** ** \exception: None */ inline Char::eCompareType GetColCaseSense() const; /** ** Utility method, not part of users public API. */ inline void SetModified(const bool modified); /** ** Utility method, not part of users public API. */ inline bool GetModified(); /** ** Utility method, not part of users public API. */ void SetSerializer(Serializer* ser); /** ** Utility method, not part of users public API. */ int WriteObject(Serializer* ser, int& size); /** ** Utility method, not part of users public API. */ int GetObject(UInt32 index, Serializer* ser); /** ** Utility method, not part of users public API. */ void Read(unsigned int indexInFile); /** ** Utility method, not part of users public API. */ int Write(); /** ** Utility method, not part of users public API. */ // typeOfMerge is 0 for overwrite, 1 for overlap static ISTable* Merge(ISTable& firstTable, ISTable& secondTable, unsigned int typeOfMerge = 0); /** ** Utility method, not part of users public API. */ bool PrintDiff(ISTable& inTable); /** ** Utility method, not part of users public API. */ inline bool IndexExists(const std::string& indexName); /** ** Utility method, not part of users public API. */ void CreateIndex(const std::string& indexName, const std::vector& colNames, const unsigned int unique = 0); /** ** Utility method, not part of users public API. */ void UpdateIndex(const std::string& indexName, const unsigned int rowIndex); /** ** Utility method, not part of users public API. */ void RebuildIndex(const std::string& indexName); /** ** Utility method, not part of users public API. */ void RebuildIndices(); /** ** Utility method, not part of users public API. */ void DeleteIndex(const std::string& indexName); /** ** Utility method, not part of users public API. */ inline unsigned int GetNumIndices(); /** ** Utility method, not part of users public API. */ void CreateKey(const std::vector& colNames); /** ** Utility method, not part of users public API. */ void DeleteKey(); /** ** Utility method, not part of users public API. */ static void SetUnion(const std::vector& a, const std::vector& b, std::vector& ret); /** ** Utility method, not part of users public API. */ static void SetIntersect(const std::vector& a, const std::vector& b, std::vector& ret); /** ** Utility method, not part of users public API. */ void GetColumnsIndices(std::vector& colIndices, const std::vector& colNames); /** ** Utility method, not part of users public API. */ void GetColumn(std::vector& col, const std::string& colName, const std::string& indexName); private: static const unsigned int MAX_NUM_ITTABLE_ROWS = 1000; // number of digit DBL_MIN_10_EXP, letter e is not included in size static const unsigned int EXPONENT = 4; static const unsigned int MAX_PRECISION = DBL_DIG; //???DBL_MANT_DIG; static const unsigned int MANTISSA = MAX_PRECISION + 2; static const unsigned int INT_LIMIT = 11; // datatype mask static const unsigned char DT_MASK = 15 << 4; // string comparison sensitivity mask static const unsigned char SC_MASK = 0x01; // white space sensitivity mask static const unsigned char WS_MASK = 0x02; static const unsigned char LAST_DT_VALUE = 3; static const unsigned int DEFAULT_PRECISION = MAX_PRECISION; static const unsigned char DEFAULT_OPTIONS; static const std::string _version; std::string _name; std::vector _ittables; ITTable::eOrientation _orient; Char::eCompareType _colCaseSense; mapped_vector _colNames; std::vector _precision; std::vector _compare_opts; std::vector _indexNames; std::vector > _listsOfColumns; std::vector _unique; Serializer* _ser; bool _modified; // Indicates whether table has been modified unsigned int _numRows; mutable unsigned int _rowIndexCache; mutable std::pair _rowLocCache; void InsertColumn(const std::string& colName, const unsigned int atColIndex, const std::vector& col = std::vector()); void CreateColumn(const std::string& colName, const unsigned int atColIndex, const std::vector& col = std::vector()); int UpdateCell(const std::string& cell, const unsigned int colIndex, const unsigned int rowIndex); const std::string& operator()(const unsigned int rowIndex, const unsigned int colIndex) const; int SetFlags(const unsigned char newOpts, const unsigned int colIndex); void FindDuplicateRows(const std::vector& colIndices, std::vector >& duplRows, const unsigned int keep, const eSearchDir searchDir = eFORWARD); void VerifyColumnsIndices(const std::vector& colIndices); bool AreListsOfColumnsValid(const std::vector& colIndices); void CreateIndex(const std::string& indexName, const std::vector& colIndices, const unsigned int unique = 0); void CreateKey(const std::vector& colIndices); unsigned int FindFirst(const std::vector& targets, const std::vector& colIndices, const std::string& indexName = std::string()); void Search(std::vector& res, const std::vector& targets, const std::vector& colIndices, const unsigned int fromRowIndex = 0, const eSearchDir searchDir = eFORWARD, const eSearchType searchType = eEQUAL, const std::string& indexName = std::string()); void Init(); void Clear(); Char::eCompareType GetCompareType(const std::vector& colIndices); std::string CellValue(const unsigned int colIndex, const unsigned int rowIndex); std::string ConvertString(const std::string& value, const unsigned int colIndex); std::string MultiStringsValue(const std::vector& values, const std::vector& colIndices); std::string SubRowValue(const std::vector& colIndices, const unsigned int rowIndex); std::string AggregateRow(const std::vector& colIndices, const unsigned int rowIndex); inline void AppendToAndDelimit(std::string& to, const std::string& appending); void ValidateOptions(unsigned int colIndex); std::string CreateInternalIndexName(const unsigned int indexIndex); void UpdateIndex(const unsigned int indexIndex, const unsigned int rowIndex); void RebuildIndex(const unsigned int indexIndex); void ClearIndex(const unsigned int indexIndex); void DeleteIndex(const unsigned int indexIndex); int FindIndex(const std::string& indexName); int FindIndex(const std::vector& colIndices); void UpdateIndices(const unsigned int rowIndex); void ClearIndices(); bool IsColumnInIndex(const unsigned int indexIndex, const unsigned int colIndex); int FindKeyIndex(); void UpdateColListOnColInsert(const unsigned int colIndex); void UpdateColListOnColDelete(const unsigned int colIndex); void UpdateColListOnCellUpdate(const unsigned int rowIndex, const unsigned int colIndex); unsigned int FindFirst(const std::vector& targets, const std::vector& colIndices, const unsigned int indexIndex); int WriteObjectV9(Serializer*, int& size); int GetObjectV9(UInt32 index, Serializer*); int GetObjectV8(UInt32 index, Serializer*); int GetObjectV7(UInt32 index, Serializer*); int GetObjectV6(UInt32 index, Serializer*); int GetObjectV3(UInt32 index, Serializer*); int GetObjectV2(UInt32 index, Serializer*); int GetObjectV1(UInt32 index, Serializer*); int GetObjectV1_1(UInt32 index, Serializer*); void ConvertToInt(const std::string& a, std::string& ret); void ConvertDouble(const std::string& a, std::string& ret); void ConvertToLowerNoWhiteSpace(const std::string& a, std::string& ret); void GetRowLocation(std::pair& rowLoc, const unsigned int rowIndex) const; void CacheRowLocation(const unsigned int rowIndex) const; void CreateSubtables(const unsigned int numRows); void CreateSubtableColumns(const unsigned int colIndex, const std::vector& col); void CreateColumn(const unsigned int atColIndex, const std::vector& col); void Print(const std::string& indexName); unsigned int GetColumnIndex(const std::string& colName) const; }; std::ostream& operator<<(std::ostream& out, const ISTable& isTable); inline unsigned int ISTable::GetLastRowIndex() { return(GetNumRows() - 1); } inline unsigned int ISTable::GetNumIndices() { return(_indexNames.size()); } inline bool ISTable::IndexExists(const std::string& indexName) { int ret = FindIndex(indexName); if (ret == -1) { return(false); } else { return(true); } } inline void ISTable::AppendToAndDelimit(std::string& to, const std::string& appending) { to += appending; // VLAD HARDCODED CONST to += " "; } inline void ISTable::SetModified(const bool modified) { _modified = modified; } inline bool ISTable::GetModified() { return _modified; } inline const std::string& ISTable::GetName() const { return(_name); } inline unsigned int ISTable::GetNumRows() const { return(_numRows); } inline unsigned int ISTable::GetNumColumns() const { return(_colNames.size()); } inline Char::eCompareType ISTable::GetColCaseSense() const { return(_colCaseSense); } #endif // ISTABLE_H core-wrapper-v1.005-prod-src/tables/include/ITTable.h0000644007671600274300000012676012231222062022442 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ITTable.h ** ** \brief Header file for ITTable class. */ #ifndef ITTABLE_H #define ITTABLE_H #include #include #include #include #include "GenString.h" #include "TTable.h" #include "Serializer.h" typedef std::multimap tIndex; /** ** \class ITTable ** ** \brief Private class that respresents a two-dimensional table of strings. ** ** This class represents a two-dimensional table of cells. Each cell holds ** a text string. The table is identified by its name. Rows are horizontal ** table entities identified by row indices, which are unsigned integers ** ranging from zero to the number of rows minus one. Columns are vertical ** table entities identified by (non-empty) column names. Column names can ** be case-sensitive (by default) or case-insensitive (customizable during ** construction). The class provides methods for table construction and ** destruction, assignment operator, equal operator, column and row based ** methods for addition, insertion, retrieval, update, deletion, cell ** based methods for update and retrieval, column search methods and table ** printing. Table cells are internally stored as vectors of text strings, ** where vectors can represent either columns (by default) or rows ** (customizable during construction). */ class ITTable { public: enum eOrientation { eCOLUMN_WISE = 0, eROW_WISE }; enum eSearchType { eEQUAL = 0, eLESS_THAN, eLESS_THAN_OR_EQUAL, eGREATER_THAN, eGREATER_THAN_OR_EQUAL }; enum eSearchDir { eFORWARD = 0, eBACKWARD }; static const unsigned char DT_STRING_VAL = 1; static const unsigned char DT_INTEGER_VAL = 2; // static const unsigned char DT_DOUBLE_VAL = 3; // Sets string comparison case sensitive static const unsigned char CASE_SENSE = 0x00; // Sets string comparison case insensitive static const unsigned char CASE_INSENSE = 0x01; // Sets string comparison to be sensitive to whitespace static const unsigned char W_SPACE_SENSE = 0x00; // Sets string comparison to ignore repeating whitspace. // Also ignores leading and trailing whitespace static const unsigned char W_SPACE_INSENSE = 0x02; // string datatype static const unsigned char DT_STRING = DT_STRING_VAL << 4; // integer datatype static const unsigned char DT_INTEGER = DT_INTEGER_VAL << 4; // VLAD FEATURE NOT WORKING double is not working, maybe integer. check it // double datatype // static const unsigned char DT_DOUBLE = DT_DOUBLE_VAL << 4; /** ** Constructs a table. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** \post Constructed table is nameless (its name is an empty string). ** ** \exception: None */ ITTable(); /** ** Constructs a table. ** ** \param[in] orient - table orientation. Possible values are ** row-wise orientation (vectors of strings represent table rows) and ** column-wise orientation (vectors of strings represent table columns) ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table has 0 rows and 0 columns. ** \post Constructed table is nameless (its name is an empty string). ** ** \exception: None */ ITTable(eOrientation orient); /** ** Constructs a table by copying from another table (copy constructor). ** ** \param[in] inTable - reference to a table that will be copied to ** the newly constructed table ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table is a clone (has the same name, internal ** cells orientation, case sensitivity, column names, content) ** as the table referenced by \e inTable. ** ** \exception: None */ ITTable(const ITTable& inTable); /** ** Destructs a table, by releasing all the used resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~ITTable(); /** ** Copies a table to another table (assignment operator). ** ** \param[in] inTable - reference to the source table ** ** \return Reference to the destination table ** ** \pre None ** ** \post Constructed table is a clone (has the same name, internal ** cells orientation, case sensitivity, column names, content) ** as the table referenced by \e inTable. ** ** \exception: None */ ITTable& operator=(const ITTable& inTable); /** ** Retrieves the number of columns in the table. ** ** \param: None ** ** \return The number of columns in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetNumColumns() const; /** ** Adds a column to the end of the table. ** ** \param[in] colName - the name of the column to be added ** \param[in] col - optional parameter that contains the values which ** are to be used to fill in the newly added column. If \e col is ** specified, filling starts at row index 0 and continues until size ** of \e col. If \e col is not specified, the newly added column is ** filled with empty values, where filling starts at row index 0 and ** ends at row index "number of rows - 1". ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must not be present ** \pre If \e col is specified, the size of \e col must be less than or ** equal to the number of rows. ** ** \post If table is empty (0 rows) and \e col is specified, the number of ** rows is set to the size of \e col. Otherwise, the number of rows is ** unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception AlreadyExistsException - if column with name \e colName ** already exists ** \exception out_of_range - if size of \e col is greater than the number ** of rows */ void AddColumn(const std::string& colName, const std::vector& col = std::vector()); /** ** Inserts a new column at the specified existing column and shifts, ** to the right by one, the specified existing column and all columns ** after it. ** ** \param[in] colName - the name of the column to be inserted ** \param[in] atColName - the name of the column at which the ** new column is to be inserted ** \param[in] col - optional parameter that contains the values which ** are to be used to fill in the newly inserted column. If \e col is ** specified, filling starts at row index 0 and continues until size ** of \e col. If \e col is not specified, the newly inserted column is ** filled with empty values, where filling starts at row index 0 and ** ends at row index "number of rows - 1". ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must not be present ** \pre \e atColName must be non-empty ** \pre Column with name \e atColName must be present ** \pre If \e col is specified, the size of \e col must be less than or ** equal to the number of rows. ** \pre The column which comes, in order, before the column with name ** \e atColName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 rows) and \e col is specified, the number of ** rows is set to the size of \e col. Otherwise, the number of rows is ** unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception AlreadyExistsException - if column with name \e colName ** already exists ** \exception EmptyValueException - if \e atColName is empty ** \exception NotFoundException - if column with name \e atColName ** does not exist ** \exception out_of_range - if size of \e col is greater than the number ** of rows ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e atColName, is empty. */ void InsertColumn(const std::string& colName, const std::string& atColName, const std::vector& col = std::vector()); /** ** Fills a column with values. ** ** \param[in] colName - the name of the column to be filled ** \param[in] col - contains the values which are to be used for filling. ** Filling starts at row index 0 and continues until size of \e col. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre The size of \e col must be less than or equal to the number of ** rows. ** \pre The column which comes, in order, before the column with name ** \e colName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post If table is empty (0 rows), the number of rows is set to the ** size of \e col. Otherwise, the number of rows is unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if size of \e col is greater than the number ** of rows ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e colName, is empty. */ void FillColumn(const std::string& colName, const std::vector& col); /** ** Appends one cell to the specified column. ** ** \param[in] colName - the name of the column to which the cell is to ** be appended ** \param[in] cell - contains the value that is to be appended ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre The column, which comes, in order, before the column with name ** \e colName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post The number of rows is increased by one. ** \post Cells in other columns of the, newly appended row, are set to ** empty values. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e colName, is empty. */ void AppendToColumn(const std::string& colName, const std::string& cell); /** ** Appends cells to the specified column. ** ** \param[in] colName - the name of the column to which the cells are to ** be appended ** \param[in] col - contains the values which are to be appended. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre The column, which comes, in order, before the column with name ** \e colName, must be non-empty. This is to prevent creation of ** non-rectangular tables. ** ** \post The number of rows is increased by the size of \e col. ** \post Cells in other columns of the, newly appended rows, are set to ** empty values. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if column, which comes, in order, before the ** column with name \e colName, is empty. */ void AppendToColumn(const std::string& colName, const std::vector& col); /** ** Retrieves column values. ** ** \param[out] col - retrieved column values ** \param[in] colName - the name of the column which content is to be ** retrieved. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void GetColumn(std::vector& col, const std::string& colName); /** ** Retrieves column values in the specified row range. ** ** \param[out] col - retrieved values ** \param[in] colName - the name of the column which content is to be ** retrieved. ** \param[in] fromRowIndex - the row index of the first cell in the ** column to be retrieved. ** \param[in] toRowIndex - the row index of the last cell in the column ** to be retrieved. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre \e fromRowIndex must be less than or equal to the column length ** \pre \e toRowIndex must be less than or equal to the column length ** \pre \e fromRowIndex must be less than or equal to the \e toRowIndex ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if \e fromRowIndex is greater than the column ** length ** \exception out_of_range - if \e toRowIndex is greater than the column ** length ** \exception out_of_range - if \e fromRowIndex is greater than ** \e toRowIndex */ void GetColumn(std::vector& col, const std::string& colName, const unsigned int fromRowIndex, unsigned int toRowIndex); /** ** Retrieves column values in the specified rows. ** ** \param[out] col - retrieved values ** \param[in] colName - the name of the column which content is to be ** retrieved ** \param[in] rowIndices - row indices of column cells to be retrieved ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** \pre Row indices in \e rowIndices must be less than or equal to the ** column length ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist ** \exception out_of_range - if at least one row index in \e rowIndices is ** greater than the column length */ void GetColumn(std::vector& col, const std::string& colName, const std::vector& rowIndex); /** ** Sets all cells in the column to empty string. ** ** \param[in] colName - the name of the column ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post Column length is unchanged. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void ClearColumn(const std::string& colName); /** ** Deletes a column from the table. ** ** \param[in] colName - the name of the column ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post The number of table columns is reduced by one. ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void DeleteColumn(const std::string& colName); /** ** Retrieves the number of rows in the table. ** ** \param: None ** ** \return The number of rows in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetNumRows() const; /** ** Adds a row to the end of the table. For an empty table (0 rows), ** the number of inserted cells is equal to the number of table columns. ** For a non-empty table, the number of inserted cells is equal to the ** number of non-empty columns (this is in order to prevent creation of ** non-rectangular tables). The newly added row is, optionally, filled ** with values, starting at the first column. ** ** \param[in] row - optional parameter that contains the values which ** are to be used to fill in the newly added row. If \e row is ** specified, filling starts at the first column and continues until ** size of \e row is reached. If \e row is not specified and table is ** empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of columns is reached. If \e row is not specified and table ** is not empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of non-empty columns is reached. ** ** \return The new number of rows after the row addition. ** ** \pre Table must have at least one column, which can be empty. ** \pre If table is not empty and \e row is specified, the size of \e row ** must be less than or equal to the number of non-empty columns. ** This is in order to prevent creation of non-rectangular tables. ** \pre If table is empty and \e row is specified, the size of \e row must ** be less than or equal to the number of columns. ** ** \post The number of rows is increased by one. ** ** \exception EmptyContainerException - if table has no columns. ** \exception out_of_range - if table is not empty and size of \e row is ** greater than the number of non-empty columns. ** \exception out_of_range - if table is empty and size of \e row is ** greater than the number of columns. */ unsigned int AddRow(const std::vector& row = std::vector()); /** ** Inserts a row at the specified row index and shifts, down by one, ** the old row and all other rows below it. For an empty table (0 rows), ** the number of inserted cells is equal to the number of table columns. ** For a non-empty table, the number of inserted cells is equal to the ** number of non-empty columns (this is in order to prevent creation of ** non-rectangular tables). The newly inserted row is optionally filled ** with values, starting at the first column. ** ** \param[in] atRowIndex - index of the row at which the new row is to be ** inserted. Note: If \e atRowIndex is equal to the number of rows, the ** operation of this method is equivalent to AddRow(). ** \param[in] row - optional parameter that contains the values which ** are to be used to fill in the newly inserted row. If \e row is ** specified, filling starts at the first column and continues until ** size of \e row is reached. If \e row is not specified and table is ** empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of columns is reached. If \e row is not specified and table ** is not empty, the newly inserted row is filled with empty values, ** where filling starts at the first column and continues until the ** number of non-empty columns is reached. ** ** \return The new number of rows after the row insertion. ** ** \pre Table must have at least one column, which can be empty. ** \pre \e atRowIndex must be greater than or equal to 0 and less than ** or equal to the number of table rows. ** \pre If table is not empty and \e row is specified, the size of \e row ** must be less than or equal to the number of non-empty columns. ** This is in order to prevent creation of non-rectangular tables. ** \pre If table is empty and \e row is specified, the size of \e row must ** be less than or equal to the number of columns. ** ** \post The number of rows is increased by one. ** \post Row indices, of the rows below the inserted row, are invalidated ** by being increased by one. ** ** \exception EmptyContainerException - if table has no columns. ** \exception out_of_range - if \e atRowIndex is greater than the number ** of table rows. ** \exception out_of_range - if table is not empty and size of \e row is ** greater than the number of non-empty columns. ** \exception out_of_range - if table is empty and size of \e row is ** greater than the number of columns. */ unsigned int InsertRow(const unsigned int atRowIndex, const std::vector& row = std::vector()); /** ** Fills, with values, a row at the specified row index, starting at the ** the first column. ** ** \param[in] rowIndex - index of the row that is to be filled. ** \param[in] row - values which are to be used to fill in the row. ** Filling starts at the first column and continues until size of ** \e row is reached. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre The size of \e row must be less than or equal to the number of ** non-empty columns. This is in order to prevent creation of ** non-rectangular tables. ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. ** \exception out_of_range - if size of \e row is greater than the number ** of non-empty columns. */ void FillRow(const unsigned int rowIndex, const std::vector& row); /** ** Retrieves row values. ** ** \param[out] row - retrieved row values ** \param[in] rowIndex - index of the row which values are to be ** retrieved. ** \param[in] fromColName - optional parameter which specifies the ** location of the first cell to be retrieved. If not specified ** the first column cell is used. ** \param[in] toColName - optional parameter which specifies the ** location of the last cell to be retrieved. If not specified ** the last non-empty-column cell is used. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre If \e fromColName is specified, the column with name ** \e fromColName must be present and must be non-empty ** \pre If \e toColName is specified, the column with name ** \e toColName must be present and must be non-empty ** \pre If \e fromColName is different than \e toColName, it must come ** prior to it in the column order. ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. ** \exception NotFoundException - If \e fromColName is specified and ** column with name \e fromColName does not exist ** \exception NotFoundException - If \e toColName is specified and ** column with name \e toColName does not exist ** \exception out_of_range - If \e fromColName is specified and ** column with name \e fromColName exists but is empty ** \exception out_of_range - If \e toColName is specified and ** column with name \e toColName exists but is empty ** \exception out_of_range - if \e fromColName is different than ** \e toColName and it comes after it in the column order. */ void GetRow(std::vector& row, const unsigned int rowIndex, const std::string& fromColName = std::string(), const std::string& toColName = std::string()); /** ** Sets all cells in the row to empty string. ** ** \param[in] rowIndex - index of the row that is to be cleared. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** ** \post Number of table rows is unchanged. ** ** \exception out_of_range - if \e rowIndex is greater than or equal to * the number of table rows. */ void ClearRow(const unsigned int rowIndex); /** ** Deletes a row with the specified index and shifts, up by one, ** all other rows below it. ** ** \param[in] rowIndex - index of the row that is to be deleted. ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** ** \post Number of table rows is reduced by one. ** \post Row indices of the rows which are below the deleted row are ** invalidated by being reduced by one. ** ** \exception out_of_range - if \e rowIndex is greater than or equal to ** the number of table rows. */ void DeleteRow(const unsigned int rowIndex); /** ** Deletes rows with specified indices. ** ** \param[in] rows - indices of rows that are to be deleted. ** ** \return None ** ** \pre indices in \e rows must be greater than or equal to 0 and less ** than the number of table rows. ** ** \post Number of table rows is reduced by the size of \e rows. ** \post Row indices of the remaining rows are invalidated by being ** appropriatelly adjusted. ** ** \exception out_of_range - if any row index in \e rows is greater than ** or equal to the number of table rows. */ void DeleteRows(const std::vector& rows); /** ** Retrieves the row index of the last row in the table. ** ** \param: None ** ** \return The index of the last row in the table. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetLastRowIndex(); /** ** Updates a cell in the table. ** ** \param[in] rowIndex - row index of the cell that is to be updated ** \param[in] colName - the name of the column of the cell that is to be ** updated ** \param[in] value - the new value ** ** \return None ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal ** to the number of table rows. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void UpdateCell(const unsigned int rowIndex, const std::string& colName, const std::string& value); /** ** Retrieves a reference to the cell in the table. ** ** \param[in] rowIndex - row index of the cell ** \param[in] colName - the name of the column of the cell ** ** \return Constant reference to the cell in the table. ** ** \pre \e rowIndex must be greater than or equal to 0 and less than ** the number of table rows. ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception out_of_range - if \e rowIndex is greater than or equal ** to the number of table rows. ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ const std::string& operator()(const unsigned int rowIndex, const std::string& colName) const; /** ** Sets column flags that are only used in column search. These flags ** control how cell values in a column are interpreted at the time of ** search. They can be interpreted as strings or integers, as ** case-sensitive or case-insensitive strings, as space-ignoring ** or space-non-ignoring strings. Multiple flags can be specified using ** "|" operator when invoking this method. ** ** \param[in] colName - the name of the column ** \param[in] flags - column search flags. It can have any or multiple ** "or"-ed values of: DT_STRING, DT_INTEGER, CASE_SENSE, CASE_INSENSE, ** W_SPACE_SENSE, W_SPACE_INSENSE. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ void SetFlags(const std::string& colName, const unsigned char flags); /** ** Retrieves data type flag of a column. ** ** \param[in] colName - the name of the column ** ** \return DT_STRING_VAL - if data type of a column is string. ** \return DT_INTEGER_VAL - if data type of a column is integer. ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ unsigned char GetDataType(const std::string& colName); /** ** Searches the columns for the first occurrence of target values and ** returns the row index, where the match was found. The performed search ** is a forward search (starts at row index 0) and search criteria is ** value equality. If match was not found, the number of table rows ** is returned. ** ** \param[in] targets - values that are to be searched for ** \param[in] colNames - column names that are to be searched ** \param[in] indexName - optional parameter not used and will be soon ** be removed ** ** \return the first row index, where the match was found ** \return the number of rows, if the match was not found ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** \pre \e colNames and \e targets must have the same size ** ** \post None ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist ** \exception out_of_range - if \e colNames and \e targets have ** different sizes */ #ifdef VLAD_SECOND_ITTABLE unsigned int FindFirst(const std::vector& targets, const std::vector& colNames, const std::string& indexName = std::string()); #endif /** ** Searches one column for all occurrences of target value and ** returns row indices, where the match was found. ** ** \param[out] res - vector of row indices, where the match was found ** \param[in] target - value that is to be searched for ** \param[in] colName - column name that is to be searched ** \param[in] searchType - optional parameter that specifies search ** criteria: equality, less than, less than or equal, greater than, ** greater than or equal. These are the text strings search criteria. ** If not specified, the search criteria is equality. ** ** \return None ** ** \pre \e colName must be non-empty ** \pre Column with name \e colName must be present ** ** \post None ** ** \exception EmptyValueException - if \e colName is empty ** \exception NotFoundException - if column with name \e colName ** does not exist */ #ifdef VLAD_SECOND_ITTABLE void Search(std::vector& res, const std::string& target, const std::string& colName, const eSearchType searchType = eEQUAL); #endif /** ** Searches the columns for all occurrences of target values and ** returns row indices, where the match was found. ** ** \param[out] res - vector of row indices, where the match was found ** \param[in] targets - values that are to be searched for ** \param[in] colNames - column names that are to be searched ** \param[in] searchType - optional parameter that specifies search ** criteria: equality, less than, less than or equal, greater than, ** greater than or equal. These are the text strings search criteria. ** If not specified, the search criteria is equality. ** \param[in] indexName - optional parameter not used and will be soon ** be removed. ** ** \return None ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** \pre \e colNames and \e targets must have the same size ** ** \post None ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist ** \exception out_of_range - if \e colNames and \e targets have ** different sizes */ #ifdef VLAD_SECOND_ITTABLE void Search(std::vector& res, const std::vector& targets, const std::vector& colNames, const eSearchType searchType = eEQUAL, const std::string& indexName = std::string()); #endif /** ** Finds duplicate rows and, optionally, deletes them. ** ** \param[out] duplRows - vector of pairs of indices, where each pair ** indicates a row and its duplicate row ** \param[in] colNames - column names that are of inerest in determining ** duplicate rows. Note that determination of duplicate rows is not ** done based on all values in a row, but based on the cell values ** in the columns specified in this parameter. ** \param[in] keepDuplRows - indicates whether duplicate rows should be ** kept in the table (if true) or deleted (if false). ** \param[in] searchDir - optional parameter which specifies search ** direction. This parameter is only relevant when duplicate rows are ** deleted. If \e searchDir specifies forward search, the deleted ** duplicate rows will have bigger index than the original row. ** If \e searchDir specifies backward search, the deleted duplicate ** rows will have smaller index than the original row. ** ** \return None ** ** \pre Each column name in \e colNames must be non-empty ** \pre Each column name in \e colNames must be present ** ** \post If deletion of duplicate rows is requested, the number of ** table rows will be reduced by the number of duplicate rows. ** ** \exception EmptyValueException - if one or more column names in ** \e colNames is empty ** \exception NotFoundException - if one or more column names in ** \e colNames does not exist */ void FindDuplicateRows(std::vector >& duplRows, const std::vector& colNames, const bool keepDuplRows, const eSearchDir searchDir = eFORWARD); /* \todo Figure this out. */ void ValidateOptions(unsigned int colIndex); void UpdateIndex(const unsigned int indexIndex, const unsigned int rowIndex); void InsertIndexEntry(const unsigned int indexIndex, const unsigned int rowIndex); void DeleteIndexEntry(const unsigned int indexIndex, const unsigned int rowIndex); void VerifyColumnsIndices(const std::vector& colIndices); int FindIndex(const std::vector& colIndices); int SetFlags(const unsigned char newOpts, const unsigned int colIndex); unsigned int FindFirst(const std::vector& targets, const std::vector& colIndices, const unsigned int indexIndex); void Search(std::vector& res, const std::vector& targets, const std::vector& colIndices, const unsigned int indexIndex, const eSearchType searchType = eEQUAL); void DeleteIndex(const unsigned int indexIndex); void Search(std::vector& res, const std::string& target, const unsigned int colIndex, const eSearchType searchType = eEQUAL); void FindDuplicateRows(const std::vector& colIndices, std::vector >& duplRows, const bool keep, const eSearchDir searchDir = eFORWARD); void RebuildIndex(const unsigned int indexIndex); void InsertColumn(const unsigned int colIndex, const std::vector& col = std::vector()); void InsertColumn(const unsigned int colIndex, std::vector::const_iterator colBeg, std::vector::const_iterator colEnd); void Clear(); const std::string& operator()(const unsigned int rowIndex, const unsigned int colIndex) const; int UpdateCell(const std::string& cell, const unsigned int colIndex, const unsigned int rowIndex); void FillColumn(const std::vector& col, const unsigned int colIndex); void FillColumn(const unsigned int colIndex, std::vector::const_iterator colBeg, std::vector::const_iterator colEnd); void AppendToColumn(const unsigned int colIndex, const std::vector& col); void AppendToColumn(const unsigned int colIndex, const std::string& cell); void CreateColumn(const unsigned int atColIndex, const std::vector& col = std::vector()); void CreateColumn(const unsigned int atColIndex, std::vector::const_iterator colBeg, std::vector::const_iterator colEnd); void GetColumn(std::vector& col, const unsigned int colIndex, const unsigned int fromRowIndex, unsigned int toRowIndex); void GetColumn(std::vector& col, const unsigned int colIndex, const std::vector& rowIndex); void ClearColumn(const unsigned int colIndex); void DeleteColumn(const unsigned int colIndex); void GetColumn(std::vector& col, const unsigned int colIndex); void GetRow(std::vector& row, const unsigned int rowIndex, const unsigned int fromColIndex, unsigned int toColIndex); const std::vector& GetRow(const unsigned int rowIndex); eOrientation GetOrientation(); void CreateIndex(const std::vector& colIndices, const unsigned int unique = 0); /** ** Utility method, not part of users public API. */ void SetSerializer(Serializer* ser); /** ** Utility method, not part of users public API. */ int WriteObject(Serializer* ser, int& size); /** ** Utility method, not part of users public API. */ int GetObject(UInt32 index, Serializer* ser); /** ** Utility method, not part of users public API. */ int Read(unsigned int indexInFile, Serializer* ser); /** ** Utility method, not part of users public API. */ int Write(Serializer* ser, int& size); /** ** Utility method, not part of users public API. */ void RebuildIndices(); void InsertEntry(const unsigned int rowIndex); void DeleteEntry(const unsigned int rowIndex); /** ** Utility method, not part of users public API. */ inline unsigned int GetNumIndices(); /** ** Utility method, not part of users public API. */ void GetColumn(std::vector& col, const unsigned int colIndex, const unsigned int indexIndex); private: // number of digit DBL_MIN_10_EXP, letter e is not included in size static const unsigned int EXPONENT = 4; static const unsigned int MAX_PRECISION = DBL_DIG; //???DBL_MANT_DIG; static const unsigned int MANTISSA = MAX_PRECISION + 2; static const unsigned int INT_LIMIT = 11; // datatype mask static const unsigned char DT_MASK = 15 << 4; // string comparison sensitivity mask static const unsigned char SC_MASK = 0x01; // white space sensitivity mask static const unsigned char WS_MASK = 0x02; static const unsigned char LAST_DT_VALUE = 3; static const unsigned int DEFAULT_PRECISION = MAX_PRECISION; static const unsigned char DEFAULT_OPTIONS; // static const string _version; TTable _ttable; eOrientation _orient; Serializer* _ser; std::vector _compare_opts; std::vector > _listsOfColumns; std::vector _unique; std::vector _indices; bool AreListsOfColumnsValid(const std::vector& colIndices); void CreateKey(const std::vector& colIndices); void Init(); Char::eCompareType GetCompareType(const std::vector& colIndices); std::string CellValue(const unsigned int colIndex, const unsigned int rowIndex); std::string ConvertString(const std::string& value, const unsigned int colIndex); std::string MultiStringsValue(const std::vector& values, const std::vector& colIndices); std::string SubRowValue(const std::vector& colIndices, const unsigned int rowIndex); std::string AggregateRow(const std::vector& colIndices, const unsigned int rowIndex); inline void AppendToAndDelimit(std::string& to, const std::string& appending); std::string CreateInternalIndexName(const unsigned int indexIndex); void ClearIndex(const unsigned int indexIndex); void UpdateIndices(const unsigned int rowIndex); void ClearIndices(); bool IsColumnInIndex(const unsigned int indexIndex, const unsigned int colIndex); int FindKeyIndex(); void UpdateColListOnColInsert(const unsigned int colIndex); void UpdateColListOnColDelete(const unsigned int colIndex); void UpdateIndicesOnCellUpdate(const unsigned int rowIndex, const unsigned int colIndex); void ConvertToInt(const std::string& a, std::string& ret); void ConvertDouble(const std::string& a, std::string& ret); void ConvertToLowerNoWhiteSpace(const std::string& a, std::string& ret); void Print(unsigned int indexIndex); }; std::ostream& operator<<(std::ostream& out, const ITTable& isTable); inline unsigned int ITTable::GetLastRowIndex() { return(GetNumRows() - 1); } inline unsigned int ITTable::GetNumIndices() { return(_listsOfColumns.size()); } inline void ITTable::AppendToAndDelimit(std::string& to, const std::string& appending) { to += appending; // VLAD HARDCODED CONST to += " "; } inline unsigned int ITTable::GetNumColumns() const { if (_orient == eCOLUMN_WISE) return(_ttable.GetNumTuples()); else return(_ttable.GetNumColumns()); } inline unsigned int ITTable::GetNumRows() const { if (_orient == eCOLUMN_WISE) return(_ttable.GetNumColumns()); else return(_ttable.GetNumTuples()); } #endif // ITTABLE_H core-wrapper-v1.005-prod-src/tables/include/TableFile.h0000644007671600274300000005151712231222062023002 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file TableFile.h ** ** \brief Header file for Block and TableFile classes. */ #ifndef TABLEFILE_H #define TABLEFILE_H #include #include #include "rcsb_types.h" #include "mapped_ptr_vector.h" #include "mapped_ptr_vector.C" #include "GenString.h" #include "ISTable.h" #include "Serializer.h" /** ** \class Block ** ** \brief Public class that represents a data block, that contains tables. ** ** This class represents a data block, that can come from DDL, ** dictionary or CIF files. Data block is a container of tables. ** This class provides methods for construction and destruction, tables ** manipulation (addition, retrieval, deleting, writing), data blocks ** comparison. */ class Block { public: mapped_ptr_vector _tables; /** ** Utility method, not part of users public API, and will soon be removed. ** ** Constructs a data block. ** ** \param[in] name - the name of the data block ** \param[in] serP - pointer to the File Navigator object ** \param[in] fileMode - optional parameter that indicates data block ** mode. Possible values are read-only, create, update and virtual. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names. Possible values are case sensitive ** and case in-sensitive. If not specified, case sensitive table ** names are assumed. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ Block(const string& name, Serializer* serP, const eFileMode fileMode = READ_MODE, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE); /** ** Utility method, not part of users public API, and will soon be removed. ** ** Destructs a data block. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~Block(); /** ** Compares a data block to another data block. ** ** \param[in] inBlock - reference to input data block ** ** \return vector of pairs, where the first value in a pair is a ** table name and the second value in a pair is one of the following ** indicators of table differences: \n \n ** eMISSING - table exists only in the input block and not in this ** block \n ** eEXTRA - table exists only in this block and not in the input block \n ** eCASE_SENSE - table exists in both blocks, but with different column ** name case sensitivity \n ** eMORE_COLS - table exists in both blocks, but the table in this block ** has more columns than the table in the input block \n ** eLESS_COLS - table exists in both blocks, but the table in this block ** has less columns than the table in the input block \n ** eCOL_NAMES - table exists in both blocks, but tables have different ** column names \n ** eMORE_ROWS - table exists in both blocks, but the table in this block ** has more rows than the table in the input block \n ** eLESS_ROWS - table exists in both blocks, but the table in this block ** has less rows than the table in the input block \n ** eCELLS - table exists in both blocks, but tables have different ** content \n ** ** \pre None ** ** \post None ** ** \exception: None */ vector > operator==(Block& inBlock); /** ** Utility method, not part of users public API, and will soon be removed. ** ** Sets the name of a data block. ** ** \param[in] name - the name of the data block ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ inline void SetName(const string& name); /** ** Retrieves data block name. ** ** \param: None ** ** \return Constant reference to a string that contains data block name. ** ** \pre None ** ** \post None ** ** \exception: None */ inline const string& GetName() const; /** ** Adds a table to the block. If a table with the specified name ** already exists, it will be overwritten. ** ** \param[in] name - optional parameter that indicates the name of the ** table to be added ** \param[in] colCaseSense - optional parameter that indicates case ** sensitivity of column names. Possible values are case sensitive and ** case in-sensitive. If not specified, a table with case sensitive ** column names is constructed. ** ** \return Reference to the table ** ** \pre None ** ** \post None ** ** \exception: None */ ISTable& AddTable(const std::string& name = string(), const Char::eCompareType colCaseSense = Char::eCASE_SENSITIVE); /** ** Utility method, not part of users public API, and will soon be removed. */ void AddTable(const string& name, const int indexInFile = 0, ISTable* isTableP = NULL); /** ** Changes the name of a table in the data block. ** ** \param[in] oldName - the name of the table which is to be renamed ** \param[in] newName - the new table name ** ** \return None ** ** \pre \e oldName must be non-empty ** \pre Table with name \e oldName must be present ** \pre \e newName must be non-empty ** \pre Table with name \e newName must not be present ** \pre Block must be in create or update mode ** ** ** \post None ** ** \exception EmptyValueException - if \e oldName is empty ** \exception NotFoundException - if table with name \e oldName does ** not exist ** \exception EmptyValueException - if \e newName is empty ** \exception AlreadyExistsException - if table with name \e newName ** already exists ** \exception FileModeException - if block is not in create or ** update mode */ void RenameTable(const string& oldName, const string& newName); /** ** Retrieves names of all tables in a data block. ** ** \param[out] tableNames - retrieved table names ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void GetTableNames(vector& tableNames); /** ** Checks for table presence in the data block. ** ** \param[in] tableName - table name ** ** \return true - if table exists ** \return false - if table does not exist ** ** \pre None ** ** \post None ** ** \exception: None */ bool IsTablePresent(const string& tableName); /** ** Retrieves a table reference. ** ** \param[in] tableName - table name ** ** \return Reference to the table, if table was found ** ** \pre None ** ** \post None ** ** \exception NotFoundException - if table with name \e tableName ** does not exist */ ISTable& GetTable(const string& tableName); /** ** Retrieves a pointer to the table. ** ** \param[in] tableName - table name ** ** \return Pointer to the table, if table was found ** \return NULL, if table was not found ** ** \pre None ** ** \post None ** ** \exception: None */ ISTable* GetTablePtr(const string& tableName); /** ** Deletes a table from a data block. ** ** \param[in] tableName - table name ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void DeleteTable(const string& tableName); /** ** Writes a table to the data block. In this context, writing means ** adding it (if it does not already exist) or updating it (if it ** already exists). ** ** \param[in] isTable - reference to the table ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void WriteTable(ISTable& isTable); /** ** Writes a table to the data block. In this context, writing means ** adding it (if it does not already exist) or updating it (if it ** already exists). ** ** \param[in] isTableP - pointer to the table ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void WriteTable(ISTable* isTableP); /** ** Utility method, not part of users public API, and will soon be removed. */ void Print(); private: string _name; eFileMode _fileMode; Serializer* _ser; Block(const Block& t); Block& operator=(const Block& inBlock); ISTable* _GetTablePtr(const unsigned int tableIndex); }; /** ** \class TableFile ** ** \brief Public class that represents a file composed of blocks with tables. ** ** This class represents an ordered container of data blocks. Data blocks can ** come from DDL, dictionary or CIF files, where each data block is a ** container of tables. This class provides methods for construction and ** destruction, data blocks manipulation (addition, retrieval, renaming.). ** The class does in-memory management of data blocks, as well as ** serialization and de-serialization to and from a file. The class supports ** the following file modes: read-only, create, update and virtual. In ** read-only mode, blocks and tables can only be read (from an existing table ** file that has been previously serialized to a file) and cannot be ** modified. Create mode is used to create a table file from scratch and ** add/update blocks and tables in it and serialize it to a file. Update mode ** is used to update an existing table file (that has been previously ** serialized to a file). Virtual mode only provides in-memory management of ** data blocks and is used when object persistency is not needed. Hence, all ** modes except virtual mode provide association between in-memory data ** blocks and persistent data blocks stored in a file. */ class TableFile { public: enum eStatusInd { eCLEAR_STATUS = 0x0000, eDUPLICATE_BLOCKS = 0x0001, eUNNAMED_BLOCKS = 0x0002 }; /** ** Constructs a table file. ** ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names in blocks. Possible values are case ** sensitive and case in-sensitive. If not specified, case sensitive ** table names are assumed. ** ** \return Not applicable ** ** \pre None ** ** \post Constructed table file has virtual file mode. ** ** \exception: None */ TableFile(const Char::eCompareType caseSense = Char::eCASE_SENSITIVE); /** ** Constructs a table file. ** ** \param[in] fileMode - table file mode. Possible values are ** read-only, create, update and virtual. ** \param[in] fileName - relative or absolute name of the file ** where object persistency is maintained. If \e fileMode specifies ** virtual mode, this parameter is ignored. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names in blocks. Possible values are case ** sensitive and case in-sensitive. If not specified, case sensitive ** table names are assumed. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ TableFile(const eFileMode fileMode, const string& fileName, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE); /** ** Destructs a table file, by first flushing all the modified tables in ** data blocks (for create mode or update mode) and then releasing all ** in-memory objects. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ virtual ~TableFile(); /** ** Retrieves the name of the file that persistently holds data blocks ** and their tables. ** ** \param: None ** ** \return String that contains the file name. ** ** \pre None ** ** \post None ** ** \exception: None */ inline string GetFileName(void); /** ** Retrieves table file mode. ** ** \param: None ** ** \return READ_MODE - if read-only mode ** \return CREATE_MODE - if create mode ** \return UPDATE_MODE - if update mode ** \return VIRTUAL_MODE - if virtual mode ** ** \pre None ** ** \post None ** ** \exception: None */ inline eFileMode GetFileMode(void); /** ** Retrieves case sensitivity of table names in blocks. ** ** \param: None ** ** \return eCASE_SENSITIVE - if case sensitive ** \return eCASE_INSENSITIVE - if case in-sensitive ** ** \pre None ** ** \post None ** ** \exception: None */ inline Char::eCompareType GetCaseSensitivity(void); /** ** Retrieves table file status in form of one or more flags. ** ** \param: None ** ** \return One or more of these flags: \n ** eCLEAR_STATUS - no flag value indicates that there are no flags set \n ** eDUPLICATE_BLOCKS - flag that indicates existence of blocks with ** the same name, which are internally stored with different names \n ** eUNNAMED_BLOCKS - flag that indicates existence of blocks with ** empty names ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetStatusInd(void); /** ** Retrieves the number of data blocks in the table file. ** ** \param: None ** ** \return The number of data blocks in the table file. ** ** \pre None ** ** \post None ** ** \exception: None */ inline unsigned int GetNumBlocks(); /** ** Retrieves data block names. ** ** \param[out] blockNames - retrieved data block names ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void GetBlockNames(vector& blockNames); /** ** Retrieves the name of the first data block. ** ** \param: None ** ** \return String that contains the name of the first data block. ** ** \pre None ** ** \post None ** ** \exception: None */ string GetFirstBlockName(); /** ** Checks for data block existence. ** ** \param[in] blockName - the name of the data block ** ** \return true - if data block exists ** \return false - if data block does not exist ** ** \pre None ** ** \post None ** ** \exception: None */ bool IsBlockPresent(const string& blockName); /** ** Adds a block to the table file. If a block with the specified name ** already exists, table file stores it under different internal name, ** that is obtained by appending a "#" symbol and the current block ** count. After writing blocks, with these kinds of block names, ** to an ASCII file, "#" symbol becomes a comment and the text after ** it is ignored. This enables the preservation of all duplicate blocks ** in the written file. ** ** \param[in] blockName - the name of the data block ** ** \return String that contains the internally assigned data block name. ** This value is different from \e blockName, if data block with ** the name \e blockName, already exists when this method is invoked. ** ** \pre None ** ** \post None ** ** \exception: None */ string AddBlock(const string& blockName); /** ** Retrieves a reference to the data block in the table file. ** ** \param[in] blockName - the name of the data block ** ** \return Reference to the data block in the table file. ** ** \pre Data block with name \e blockName must be present ** ** \post None ** ** \exception NotFoundException - if data block with name \e blockName ** does not exist */ Block& GetBlock(const string& blockName); /** ** Changes the data block name. ** ** \param[in] oldBlockName - the name of the data block which is to ** be renamed ** \param[in] newBlockName - the new data block name ** ** \return String that contains the internally assigned data block name. ** This value is different from \e newBlockName, if data block with ** the name \e newBlockName, already exists when this method is invoked. ** ** \pre Table file must have at least one data block. ** \pre Data block with name \e oldBlockName must be present ** ** \post None ** ** \exception EmptyContainerException - if table file has no data blocks ** \exception NotFoundException - if data block with name \e oldBlockName ** does not exist */ string RenameBlock(const string& oldBlockName, const string& newBlockName); /** ** Changes the name of the first data block in table file. ** ** \param[in] newBlockName - the new data block name ** ** \return String that contains the internally assigned data block name. ** This value is different from \e newBlockName, if data block with ** the name \e newBlockName, already exists when this method is invoked. ** ** \pre Table file must have at least one data block. ** ** \post None ** ** \exception EmptyContainerException - if table file has no data blocks */ inline string RenameFirstBlock(const string& newBlockName); /** ** Writes only the new or modified tables in data blocks to the ** associated persistent storage file (specified at table file ** construction time). ** ** \param: None ** ** \return None ** ** \pre Table file must be in create or update mode ** ** \post None ** ** \exception FileModeException - if table file is not in create or ** update mode */ void Flush(); /** ** Writes all the data blocks and their tables in the specified file. ** The inteded purpose of this method is to write to a file different ** than the one specified at construction time. ** ** \param[in] fileName - relative or absolute name of the file ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Serialize(const string& fileName); /** ** Flushes the table file (if in create or update mode) and closes ** the associated persistent storage file. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Close(); protected: string _fileName; eFileMode _fileMode; // Indicates case sensitivity of identifiers Char::eCompareType _caseSense; // Indicates the current status of the object unsigned int _statusInd; mapped_ptr_vector _blocks; Serializer* _f; void _SetStatusInd(const string& blockName); void _AddBlock(const string& blockName, Serializer* serP); void _GetNumTablesInBlocks(vector& numTablesInBlocks); ISTable* _GetTablePtr(const unsigned int blockIndex, const unsigned int tableIndex); void _GetAllTables(); unsigned int GetTotalNumTables(); void GetTableNames(vector& tableNames); void GetTablesIndices(vector& tablesIndices); void GetSortedTablesIndices(vector& tablesIndices); void _ReadFileIndex(); void _ReadFileIndexVersion0(); void _ReadFileIndexVersion1(); void _WriteFileIndex(Serializer* serP, const vector& tableLocs); private: static const string _version; void Init(); void Open(const string& fileName, const eFileMode fileMode); unsigned int GetBlockIndexFromTableId(const string& tableId); string GetTableNameFromTableId(const string& tableId); string MakeInternalBlockName(const string& blockName, const unsigned int blockIndex); void PrintHeaderInfo(); }; inline void Block::SetName(const string& name) { _name = name; } inline const string& Block::GetName() const { return _name; } inline string TableFile::GetFileName(void) { return _fileName; } inline eFileMode TableFile::GetFileMode(void) { return _fileMode; } inline Char::eCompareType TableFile::GetCaseSensitivity(void) { return(_caseSense); } inline unsigned int TableFile::GetStatusInd(void) { return _statusInd; } inline unsigned int TableFile::GetNumBlocks() { return _blocks.size(); } inline string TableFile::RenameFirstBlock(const string& newBlockName) { return(RenameBlock(GetFirstBlockName(), newBlockName)); } #endif // TABLEFILE_H core-wrapper-v1.005-prod-src/tables/lib/0000755007671600274300000000000012231222115020113 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/tables/src/0000755007671600274300000000000012231222116020135 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/tables/src/ISTable.C0000644007671600274300000022707212231222062021536 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ISTable.C ** ** \brief Implementation file for ISTable class. */ #include #include #include #include #include #include #include "Exceptions.h" #include "GenString.h" #include "ISTable.h" using std::find; using std::sort; using std::string; using std::vector; using std::pair; using std::make_pair; using std::ofstream; using std::ostream; using std::cout; using std::setw; using std::endl; const string ISTable::_version("V9"); const unsigned char ISTable::DEFAULT_OPTIONS = (ISTable::DT_STRING_VAL << 4); ISTable::ISTable(const Char::eCompareType colCaseSense) : _orient(ITTable::eROW_WISE), _colCaseSense(colCaseSense), _colNames(StringLess(colCaseSense)) { Init(); } ISTable::ISTable(ITTable::eOrientation orient, const Char::eCompareType colCaseSense) : _orient(orient), _colCaseSense(colCaseSense), _colNames(StringLess(colCaseSense)) { Init(); } ISTable::ISTable(const string& name, const Char::eCompareType colCaseSense) : _name(name), _orient(ITTable::eROW_WISE), _colCaseSense(colCaseSense), _colNames(StringLess(colCaseSense)) { Init(); } ISTable::ISTable(const string& name, ITTable::eOrientation orient, const Char::eCompareType colCaseSense) : _name(name), _orient(orient), _colCaseSense(colCaseSense), _colNames(StringLess(colCaseSense)) { Init(); } ISTable::ISTable(const ISTable& inTable) { _name = inTable._name; _ittables = inTable._ittables; _orient = inTable._orient; _colCaseSense = inTable._colCaseSense; _colNames = inTable._colNames; _precision = inTable._precision; _compare_opts = inTable._compare_opts; _indexNames = inTable._indexNames; _listsOfColumns = inTable._listsOfColumns; _unique = inTable._unique; _ser = inTable._ser; _modified = inTable._modified; _numRows = inTable._numRows; _rowIndexCache = inTable._rowIndexCache; _rowLocCache = inTable._rowLocCache; } ISTable::~ISTable() { Clear(); } ISTable& ISTable::operator=(const ISTable& inTable) { if (this != &inTable) { Clear(); _name = inTable._name; _ittables = inTable._ittables; _orient = inTable._orient; _colCaseSense = inTable._colCaseSense; _colNames = inTable._colNames; _precision = inTable._precision; _compare_opts = inTable._compare_opts; _indexNames = inTable._indexNames; _listsOfColumns = inTable._listsOfColumns; _unique = inTable._unique; _ser = inTable._ser; _modified = inTable._modified; _numRows = inTable._numRows; _rowIndexCache = inTable._rowIndexCache; _rowLocCache = inTable._rowLocCache; } return(*this); } ISTable::eTableDiff ISTable::operator==(ISTable& inTable) { if (_colCaseSense != inTable._colCaseSense) return(ISTable::eCASE_SENSE); if (_colNames.size() > inTable._colNames.size()) return(ISTable::eMORE_COLS); if (_colNames.size() < inTable._colNames.size()) return(ISTable::eLESS_COLS); if (_colNames != inTable._colNames) return(ISTable::eCOL_NAMES); if (GetNumRows() > inTable.GetNumRows()) return(ISTable::eMORE_ROWS); if (GetNumRows() < inTable.GetNumRows()) return(ISTable::eLESS_ROWS); vector firstTableCol, secondTableCol; for (unsigned int colI = 0; colI < _colNames.size(); ++colI) { GetColumn(firstTableCol, _colNames[colI]); inTable.GetColumn(secondTableCol, _colNames[colI]); if (firstTableCol != secondTableCol) return(ISTable::eCELLS); } return(ISTable::eNONE); } void ISTable::SetName(const string& name) { _name = name; } const vector& ISTable::GetColumnNames() const { return(_colNames.get_vector()); } bool ISTable::IsColumnPresent(const string& colName) { try { GetColumnIndex(colName); return(true); } catch (NotFoundException) { return(false); } } void ISTable::AddColumn(const string& colName, const vector& col) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::AddColumn"); } if ((GetNumRows() != 0) && (col.size() > GetNumRows())) { throw out_of_range("In table \"" + _name + "\", size of column \"" + colName + "\", " + String::IntToString(col.size()) + ", is greater "\ "than the number of rows, " + String::IntToString(GetNumRows()) + ", generated at: ISTable::AddColumn"); } InsertColumn(colName, _colNames.size(), col); } void ISTable::InsertColumn(const string& colName, const string& atColName, const vector& col) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::InsertColumn"); } if (atColName.empty()) { // Empty column name. throw EmptyValueException("Empty at column name", "ISTable::InsertColumn"); } try { unsigned int atColIndex = GetColumnIndex(atColName); InsertColumn(colName, atColIndex, col); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::InsertColumn"); throw; } } void ISTable::FillColumn(const string& colName, const vector& col) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::FillColumn"); } if (col.empty()) { return; } if ((GetNumRows() != 0) && (col.size() > GetNumRows())) { throw out_of_range("Column size greater than number of rows in "\ " ISTable::FillColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); if (colIndex < _ittables[0].GetNumColumns()) { // If column to be filled already exists in subtables, // just fill it. for (unsigned int tableI = 0, numRows = 0, prevNumRows = 0; tableI < _ittables.size(); ++tableI) { numRows += _ittables[tableI].GetNumRows(); if (numRows > col.size()) { _ittables[tableI].FillColumn(colIndex, col.begin() + prevNumRows, col.end()); break; } else { _ittables[tableI].FillColumn(colIndex, col.begin() + prevNumRows, col.begin() + numRows); } prevNumRows += _ittables[tableI].GetNumRows(); } } else { // If column to be filled does not exist in subtables, // create it and fill it. CreateColumn(colIndex, col); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::FillColumn"); throw; } } void ISTable::GetColumn(vector& col, const string& colName) { col.clear(); if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); vector subCol; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _ittables[tableI].GetColumn(subCol, colIndex); col.insert(col.end(), subCol.begin(), subCol.end()); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetColumn"); throw; } } void ISTable::GetColumn(vector& col, const string& colName, const unsigned int fromRowIndex, unsigned int toRowIndex) { col.clear(); if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); for (unsigned int rowI = fromRowIndex; rowI <= toRowIndex; ++rowI) { pair rowLoc; GetRowLocation(rowLoc, rowI); col.push_back(_ittables[rowLoc.first](rowLoc.second, colIndex)); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetColumn"); throw; } } void ISTable::GetColumn(vector& col, const string& colName, const vector& rowIndex) { col.clear(); if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); for (unsigned int rowI = 0; rowI < rowIndex.size(); ++rowI) { pair rowLoc; GetRowLocation(rowLoc, rowIndex[rowI]); col.push_back(_ittables[rowLoc.first](rowLoc.second, colIndex)); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetColumn"); throw; } } void ISTable::RenameColumn(const string& oldColName, const string& newColName) { if (oldColName.empty()) { // Empty old column name. throw EmptyValueException("Empty old column name", "ISTable::RenameColumn"); } if (newColName.empty()) { // Empty new column name. throw EmptyValueException("Empty new column name", "ISTable::RenameColumn"); } if (IsColumnPresent(newColName)) { // Column already exists throw AlreadyExistsException("Duplicate column name", "ISTable::RenameColumn"); } try { unsigned int colIndex = GetColumnIndex(oldColName); _colNames.erase(oldColName); _colNames.insert(colIndex, newColName); } catch (NotFoundException& notFound) { notFound.AppendMessage("Old column not found", "ISTable::RenameColumn"); throw; } } void ISTable::ClearColumn(const string& colName) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::ClearColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].ClearColumn(colIndex); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::ClearColumn"); throw; } } void ISTable::DeleteColumn(const string& colName) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::DeleteColumn"); } try { unsigned int colIndex = GetColumnIndex(colName); if (GetNumRows() != 0) { for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].DeleteColumn(colIndex); } for (unsigned int i = 0; i < _indexNames.size(); ++i) { if (IsColumnInIndex(i, colIndex)) { DeleteIndex(i); } } UpdateColListOnColDelete(colIndex); _precision.erase(_precision.begin() + colIndex); _compare_opts.erase(_compare_opts.begin() + colIndex); _colNames.erase(colName); if (_ittables[0].GetNumRows() == 0) _numRows = 0; } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::DeleteColumn"); throw; } } unsigned int ISTable::AddRow(const vector& row) { return(InsertRow(GetNumRows(), row)); } unsigned int ISTable::InsertRow(const unsigned int rowIndex, const vector& row) { if (_colNames.empty()) { // Column not found. throw EmptyContainerException("No columns in table", "ISTable::InsertRow"); } if ((!row.empty()) && (row.size() > _colNames.size())) { // Wrong row index. throw out_of_range("Invalid row size in ISTable::InsertRow"); } if (GetNumRows() == 0) { for (unsigned int colI = 0; colI < _colNames.size(); ++colI) { vector newCol; if (colI < row.size()) newCol.push_back(row[colI]); else newCol.push_back(string()); _ittables[0].InsertColumn(colI, newCol); _ittables[0].SetFlags(_compare_opts[colI], colI); } ++_numRows; } else { // If this is an row append to a non-empty table and the size of the // last table has reached its maximum, create a new table. if ((rowIndex == GetNumRows()) && (_ittables[_ittables.size() - 1].GetNumRows() == MAX_NUM_ITTABLE_ROWS)) { // Begin create new table and set the row ITTable newTable(_orient); vector newCol; newCol.push_back(string()); for (unsigned int colI = 0; colI < _colNames.size(); ++colI) { newTable.InsertColumn(colI, newCol); newTable.SetFlags(_compare_opts[colI], colI); } for (unsigned int indI = 0; indI < _indexNames.size(); ++indI) newTable.CreateIndex(_listsOfColumns[indI], _unique[indI]); try { newTable.FillRow(0, row); _ittables.push_back(newTable); ++_numRows; } catch (AlreadyExistsException) { throw; } // End of create new table and set the row } else { if (rowIndex == GetNumRows()) // This is an add row _ittables[_ittables.size() - 1].AddRow(row); else { // This is an insert pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].InsertRow(rowLoc.second, row); // VLAD - IT CAN BE SMARTER THAN THIS, BUT LEAVE IT FOR NOW // SINCE INSERTS ARE REALLY RARE CacheRowLocation(0); } ++_numRows; } } return(GetNumRows()); } void ISTable::FillRow(const unsigned int rowIndex, const vector& row) { pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].FillRow(rowLoc.second, row); } void ISTable::GetRow(vector& row, const unsigned int rowIndex, const string& fromColName, const string& toColName) { row.clear(); if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ISTable::GetRow"); } try { unsigned int fromColIndex = 0; if (!fromColName.empty()) { fromColIndex = GetColumnIndex(fromColName); } unsigned int toColIndex = GetNumColumns() - 1; if (!toColName.empty()) { toColIndex = GetColumnIndex(toColName); } pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].GetRow(row, rowLoc.second, fromColIndex, toColIndex); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetSubRow"); throw; } } const vector& ISTable::GetRow(const unsigned int rowIndex) { if (_orient != eROW_WISE) { // Wrong table orientation. throw InvalidStateException("Cannot get row reference on "\ "column-wise oriented table", "ISTable::GetRow"); } if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ISTable::GetRow"); } pair rowLoc; GetRowLocation(rowLoc, rowIndex); return(_ittables[rowLoc.first].GetRow(rowLoc.second)); } void ISTable::ClearRow(const unsigned int rowIndex) { pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].ClearRow(rowLoc.second); } void ISTable::DeleteRow(const unsigned int rowIndex) { pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].DeleteRow(rowLoc.second); if (_ittables[rowLoc.first].GetNumRows() == 0) _ittables.erase(_ittables.begin() + rowLoc.first); --_numRows; if (_ittables.empty()) { // Must have at least one internal table ITTable firstTable(_orient); _ittables.push_back(firstTable); } // VLAD - IT CAN BE SMARTER THAN THIS, BUT LEAVE IT FOR NOW // SINCE INSERTS ARE REALLY RARE CacheRowLocation(0); } void ISTable::DeleteRows(const vector& rows) { // VLAD ERROR CHECKING ALL THE INDICES in rows // VLAD IMPROVE WITH REVERSE ITERATORS or more meaningfull index loops vector sortedRows(rows); sort(sortedRows.begin(), sortedRows.end()); for (unsigned int rowIndex = 0; rowIndex < sortedRows.size(); ++rowIndex) { DeleteRow(sortedRows[sortedRows.size() - 1 - rowIndex]); } } void ISTable::FindDuplicateRows(vector >& duplRows, const vector& colNames, const bool keep, const eSearchDir searchDir) { duplRows.clear(); vector colIndices; // VLAD: MAKE AND UTILIZE METHOD THAT CONVERTS FROM COLUMN NAMES // TO COLUMN INDICES // VLAD VALUE replace with GetColumnIndices() try { for (unsigned int i = 0; i < colNames.size(); ++i) { colIndices.push_back(GetColumnIndex(colNames[i])); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::FindDuplicateRows"); throw; } for (unsigned int rowI = 0; rowI < GetNumRows(); rowI++) { unsigned int realRowIndex; if (searchDir == eFORWARD) { realRowIndex = rowI; } else { realRowIndex = GetNumRows() - rowI - 1; } bool cont = false; // See if this row has already been identified as duplicate and // ignore it for (unsigned int duplRowI = 0; duplRowI < duplRows.size(); ++duplRowI) { if (duplRows[duplRowI].second == realRowIndex) { cont = true; break; } } if (cont) continue; vector row; for (unsigned int colI = 0; colI < colNames.size(); ++colI) row.push_back(operator()(realRowIndex, colNames[colI])); vector res; if (searchDir == eFORWARD) { if (realRowIndex != (GetNumRows() - 1)) Search(res, row, colNames, realRowIndex + 1); } else { if (realRowIndex != 0) Search(res, row, colNames, realRowIndex - 1, eBACKWARD); } for (unsigned int resI = 0; resI < res.size(); ++resI) { duplRows.push_back(make_pair(realRowIndex, res[resI])); } } if ((!keep) && (!duplRows.empty())) { vector duplRowIndices; for (unsigned int rowI = 0; rowI < duplRows.size(); rowI++) { duplRowIndices.push_back(duplRows[rowI].second); } DeleteRows(duplRowIndices); } } void ISTable::UpdateCell(const unsigned int rowIndex, const string& colName, const string& cell) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::UpdateCell"); } try { unsigned int colIndex = GetColumnIndex(colName); if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ISTable::UpdateCell"); } pair rowLoc; GetRowLocation(rowLoc, rowIndex); _ittables[rowLoc.first].UpdateCell(cell, colIndex, rowLoc.second); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::UpdateCell"); throw; } } const string& ISTable::operator()(const unsigned int rowIndex, const string& colName) const { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::operator()"); } try { if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ISTable::operator()"); } unsigned int colIndex = GetColumnIndex(colName); pair rowLoc; GetRowLocation(rowLoc, rowIndex); return(_ittables[rowLoc.first](rowLoc.second, colIndex)); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::operator()"); throw; } } void ISTable::CreateIndex(const string& indexName, const vector& colNames, const unsigned int unique) { // if unique flag is set to 0, table rows with duplicate values // are allowed // if unique flag is set to 1, table must not have duplicate values // and rows with repeated values are deleted. vector colIndices; GetColumnsIndices(colIndices, colNames); CreateIndex(indexName, colIndices, unique); } void ISTable::CreateIndex(const string& indexName, const vector& colIndices, const unsigned int unique) { if (colIndices.empty()) { throw EmptyValueException("Empty column indices", "ISTable::CreateIndex"); } _ittables[0].VerifyColumnsIndices(colIndices); int indexIndex = FindIndex(indexName); if (indexIndex != -1) { throw AlreadyExistsException("Duplicate search index name", "ISTable::CreateIndex"); } else { _indexNames.push_back(indexName); _listsOfColumns.push_back(colIndices); _unique.push_back(unique); for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].CreateIndex(colIndices, unique); } } #ifdef VLAD_REMOVE_FROM_API void ISTable::UpdateIndex(const string& indexName, const unsigned int rowIndex) { int indexIndex = FindIndex(indexName); if (indexIndex == -1) { // Search index not found. throw NotFoundException("Search index not found", "ISTable::UpdateIndex"); } for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].UpdateIndex(indexIndex, rowIndex); } void ISTable::RebuildIndex(const string& indexName) { int indexIndex = FindIndex(indexName); if (indexIndex == -1) { // Search index not found. throw NotFoundException("Search index not found", "ISTable::RebuildIndex"); } for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].RebuildIndex(indexIndex); } #endif void ISTable::DeleteIndex(const string& indexName) { int indexIndex = FindIndex(indexName); if (indexIndex == -1) { // Search index not found. throw NotFoundException("Search index not found", "ISTable::DeleteIndex"); } for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].DeleteIndex(indexIndex); DeleteIndex(indexIndex); } void ISTable::CreateKey(const vector& colNames) { vector colIndices; GetColumnsIndices(colIndices, colNames); CreateKey(colIndices); } void ISTable::CreateKey(const vector& colIndices) { // VLAD HARDCODED CONST CreateIndex("__key__", colIndices, 1); } void ISTable::DeleteKey() { DeleteIndex("__key__"); } void ISTable::SetFlags(const string& colName, const unsigned char newOpts) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::SetFlags"); } try { unsigned int colIndex = GetColumnIndex(colName); for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) if (colIndex < _ittables[tableI].GetNumColumns()) _ittables[tableI].SetFlags(newOpts, colIndex); if (newOpts & DT_MASK) { _compare_opts[colIndex] &= 15; _compare_opts[colIndex] |= ((~0) & ( newOpts & DT_MASK )); } if (newOpts & CASE_INSENSE) { _compare_opts[colIndex] |= CASE_INSENSE; } else _compare_opts[colIndex] &= ~CASE_INSENSE; if (newOpts & W_SPACE_INSENSE) _compare_opts[colIndex] |= W_SPACE_INSENSE; else _compare_opts[colIndex] &= ~W_SPACE_INSENSE; ValidateOptions(colIndex); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::SetFlags"); throw; } } void ISTable::ValidateOptions(unsigned int colIndex) { if (colIndex >= _compare_opts.size()) { // Wrong column index. throw out_of_range("Invalid column index in ISTable::ValidateOptions"); } unsigned char a = 0, b = 0; b = _compare_opts[colIndex]; a = b & DT_MASK; if (((a >> 4) > LAST_DT_VALUE) || (a == 0)) { a = DEFAULT_OPTIONS; } else a = b; a &= ~(3 << 2); // not necessary, but clean up 3rd and 4th bit _compare_opts[colIndex] = a; } unsigned char ISTable::GetDataType(const string& colName) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetDataType"); } try { unsigned int colIndex = GetColumnIndex(colName); return((_compare_opts[colIndex] & DT_MASK) >> 4); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetDataType"); throw; } } int ISTable::FindIndex(const string& indexName) { // VLAD: FOR LOOP SEARCH: Use STL construct given below for this search // int index = distance(strings.begin(), find(strings.begin(), // strings.end(), string("xyz"))); for (unsigned int i = 0; i < _indexNames.size(); i++) { if (_indexNames[i] == indexName) { return(i); } } return(-1); } int ISTable::FindKeyIndex() { // VLAD HARDCODED CONST return(FindIndex("__key__")); } void ISTable::SetUnion(const vector& a, const vector& b, vector& ret) { ret.clear(); unsigned int morea, moreb, ia, ib, lena, lenb, itema, itemb; ia = ib = morea = moreb = lena = lenb = 0; if (!a.empty()) { lena = a.size(); morea = ia < lena; } if (morea) itema = a[ia]; else itema = INT_MAX; if (!b.empty()) { lenb = b.size(); moreb = ib < lenb; } if (moreb) itemb = b[ib]; else itemb = INT_MAX; while (morea || moreb) { if (itema < itemb) { ret.push_back(itema); ia++; morea = ia < lena; if (morea) itema = a[ia]; else itema = INT_MAX; } else if ( itema == itemb) { ret.push_back(itema); ia++; morea = ia < lena; if (morea) itema = a[ia]; else itema = INT_MAX; ib++; moreb = ib < lenb; if (moreb) itemb = b[ib]; else itemb = INT_MAX; } else { ret.push_back(itemb); ib++; moreb = ib < lenb; if (moreb) itemb = b[ib]; else itemb = INT_MAX; } } } void ISTable::SetIntersect(const vector& a, const vector& b, vector& ret) { ret.clear(); int more, ia, ib, lena, lenb; // cerr << "SetIntersect() Starting " << endl; if (a.empty() || b.empty()) return; lena = a.size(); lenb = b.size(); ia = ib = 0; more = 1; while (more) { if (a[ia] < b[ib]) { ia++; more = ia < lena; } else if (a[ia] == b[ib]) { ret.push_back(a[ia]); ia++; ib++; more = (ib < lenb) && (ia < lena); } else { ib++; more = ib < lenb; } } } void ISTable::Init() { _modified = false; _ser = NULL; _numRows = 0; _rowIndexCache = 0; _rowLocCache.first = 0; _rowLocCache.second = 0; ITTable firstTable(_orient); _ittables.push_back(firstTable); } void ISTable::Clear() { for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].Clear(); _colNames.clear(); _modified = false; _numRows = 0; _rowIndexCache = 0; _rowLocCache.first = 0; _rowLocCache.second = 0; _indexNames.clear(); _listsOfColumns.clear(); _unique.clear(); _precision.clear(); _compare_opts.clear(); } unsigned int ISTable::GetColumnIndex(const string& colName) const { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetColumnIndex"); } unsigned int colIndex = _colNames.find(colName); if (colIndex == _colNames.size()) { // Column not found. throw NotFoundException("Column \"" + colName + "\" not found in "\ "the table \"" + _name + "\"", "ISTable::GetColumnIndex"); } else { return(colIndex); } } void ISTable::GetColumnsIndices(vector& colIndices, const vector& colNames) { colIndices.clear(); try { for (unsigned int index = 0; index < colNames.size(); ++index) { colIndices.push_back(GetColumnIndex(colNames[index])); } } catch (RcsbException& rcsbException) { colIndices.clear(); throw; } } string ISTable::CreateInternalIndexName(const unsigned int indexIndex) { // VLAD HARCODED CONST string name("index_"); name += String::IntToString(indexIndex); return(name); } void ISTable::Search(vector& res, const string& target, const string& colName, const unsigned int fromRowIndex, const eSearchDir searchDir, const eSearchType searchType) { res.clear(); if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::Search"); } try { unsigned int colIndex = GetColumnIndex(colName); if (GetNumRows() == 0) return; vector targets; targets.push_back(target); vector colIds; colIds.push_back(colIndex); Search(res, targets, colIds, fromRowIndex, searchDir, searchType); } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::Search"); throw; } } void ISTable::Search(vector& res, const vector& targets, const vector& colNames, const unsigned int fromRowIndex, const eSearchDir searchDir, const eSearchType searchType, const string& indexName) { res.clear(); if (targets.size() != colNames.size()) { throw out_of_range("colNames and targets have different size "\ "in ISTable::Search"); } if (GetNumRows() == 0) return; vector colIds; GetColumnsIndices(colIds, colNames); Search(res, targets, colIds, fromRowIndex, searchDir, searchType, indexName); } void ISTable::Search(vector& res, const vector& targets, const vector& colIds, const unsigned int fromRowIndex, const eSearchDir searchDir, const eSearchType searchType, const string& indexName) { res.clear(); int indexIndex; if (indexName.empty()) { indexIndex = _ittables[0].FindIndex(colIds); if (indexIndex == -1) { // No search index found. Create a new one. indexIndex = _indexNames.size(); string name = CreateInternalIndexName(indexIndex); CreateIndex(name, colIds); } } else { indexIndex = FindIndex(indexName); if (indexIndex == -1) { // Search index not found. throw NotFoundException("Search index not found", "ISTable::Search"); } } vector subRes; pair rowLoc; GetRowLocation(rowLoc, fromRowIndex); if (searchDir == eFORWARD) { unsigned int prevNumRows = fromRowIndex - rowLoc.second; for (unsigned int tableI = rowLoc.first; tableI < _ittables.size(); ++tableI) { _ittables[tableI].Search(subRes, targets, colIds, (unsigned int)indexIndex, searchType); for (unsigned int subResI = 0; subResI < subRes.size(); ++subResI) { if ((tableI == rowLoc.first) && ((prevNumRows + subRes[subResI]) < fromRowIndex)) { continue; } res.push_back(prevNumRows + subRes[subResI]); } prevNumRows += _ittables[tableI].GetNumRows(); } } else { unsigned int prevNumRows = fromRowIndex - rowLoc.second; for (unsigned int tableI = 0; tableI <= rowLoc.first; ++tableI) { _ittables[rowLoc.first - tableI].Search(subRes, targets, colIds, (unsigned int)indexIndex, searchType); for (unsigned int subResI = 0; subResI < subRes.size(); ++subResI) { if ((tableI == 0) && ((prevNumRows + subRes[subRes.size() - 1 - subResI]) > fromRowIndex)) { continue; } res.push_back(prevNumRows + subRes[subRes.size() - 1 - subResI]); } prevNumRows -= _ittables[rowLoc.first - tableI].GetNumRows(); } } } unsigned int ISTable::FindFirst(const vector& targets, const vector& colNames, const string& indexName) { if (targets.size() != colNames.size()) { throw out_of_range("colNames and targets have different size "\ "in ISTable::FindFirst"); } if (GetNumRows() == 0) return(0); vector colIds; GetColumnsIndices(colIds, colNames); return(FindFirst(targets, colIds, indexName)); } unsigned int ISTable::FindFirst(const vector& targets, const vector& colIds, const string& indexName) { int indexIndex; if (indexName.empty()) { indexIndex = _ittables[0].FindIndex(colIds); if (indexIndex == -1) { indexIndex = _indexNames.size(); string name = CreateInternalIndexName(indexIndex); CreateIndex(name, colIds); } } else { indexIndex = FindIndex(indexName); if (indexIndex == -1) { // Search index not found. throw NotFoundException("Search index not found", "ISTable::FindFirst"); } } unsigned int subFind; for (unsigned int tableI = 0, prevNumRows = 0; tableI < _ittables.size(); ++tableI) { subFind = _ittables[tableI].FindFirst(targets, colIds, indexIndex); if (subFind != _ittables[tableI].GetNumRows()) { return(prevNumRows + subFind); } prevNumRows += _ittables[tableI].GetNumRows(); } return(GetNumRows()); } ISTable* ISTable::Merge(ISTable& firstTable, ISTable& secondTable, unsigned int typeOfMerge) { unsigned int i,j; int index; string cell; ISTable* retTableP = new ISTable(firstTable); retTableP->DeleteKey(); const vector& firstTableColNames = firstTable.GetColumnNames(); const vector& secondTableColNames = secondTable.GetColumnNames(); vector newColumn; newColumn.insert(newColumn.end(), firstTable.GetNumRows(), string()); for (i = 0; i < secondTableColNames.size(); ++i) { if (!retTableP->IsColumnPresent(secondTableColNames[i])) { retTableP->AddColumn(secondTableColNames[i], newColumn); } } for (i = 0; i < secondTable.GetNumRows(); i++) { vector target; vector newRow; const vector& newColNames = retTableP->GetColumnNames(); newRow.insert(newRow.end(), newColNames.size(), string()); for (j = 0; j < newColNames.size(); j++) { if ((index = secondTable.GetColumnIndex(newColNames[j])) >= 0) { newRow[retTableP->GetColumnIndex(newColNames[j])] = secondTable(i, index); } } int firstKeyIndex = firstTable.FindKeyIndex(); int secondKeyIndex = secondTable.FindKeyIndex(); target.insert(target.end(), secondTable._listsOfColumns[secondKeyIndex].size(), string()); // Find out what column ids are in key index for (unsigned int jj=0; jj < secondTable._listsOfColumns[secondKeyIndex].size(); jj++) { target[retTableP->GetColumnIndex( secondTableColNames[secondTable._listsOfColumns[secondKeyIndex][jj]])] = secondTable(i, secondTable._listsOfColumns[secondKeyIndex][jj]); } vector result; result.clear(); vector searchCols; searchCols.insert(searchCols.end(), firstTable._listsOfColumns[firstKeyIndex].size(), string()); for (unsigned int jj=0; jj < firstTable._listsOfColumns[firstKeyIndex].size(); jj++) { searchCols[retTableP->GetColumnIndex( firstTableColNames[firstTable._listsOfColumns[firstKeyIndex][jj]])] = firstTableColNames[firstTable._listsOfColumns[firstKeyIndex][jj]]; } retTableP->Search(result, target, searchCols); if (result.empty()) { retTableP->AddRow(newRow); } else { if (typeOfMerge == 1) { // overlap for (j=0; jUpdateCell(cell,j,result[0]); } } } } else { // overwrite retTableP->FillRow(result[0], newRow); } } } return(retTableP); } ostream& operator<<(ostream& out, const ISTable& isTable) { const vector& colNames = isTable.GetColumnNames(); unsigned int numRows = isTable.GetNumRows(); out << endl << "Table " << isTable.GetName() << " Columns: " << colNames.size() << " Rows: " << numRows << endl << endl; out << setw(5) << "RowNo"; for (unsigned int i = 0; i < colNames.size(); i++) { // VLAD HARDCODED CONST out << setw(10) << colNames[i] << " "; } out << endl; for (unsigned int j = 0; j < numRows; j++) { out << setw(5) << j; for (unsigned int i = 0; i < colNames.size(); i++) { // VLAD HARDCODED CONST try { out << setw(10) << isTable(j, colNames[i]) << " "; } catch (out_of_range) { break; } } out << endl; } return(out); } bool ISTable::PrintDiff(ISTable& inTable) { bool ret = true; unsigned int i; unsigned int j; int index; vector target; vector sameCol1, sameCol2; vector diffRow1, diffRow2; vector sameRow1, sameRow2; string cell; string cell1, cell2; string Name1; string Name2; ofstream rpt; Name1=GetName(); Name2=inTable.GetName(); const vector& ColNames1 = GetColumnNames(); const vector& ColNames2 = inTable.GetColumnNames(); cout<<"** Compares table "< result; vector searchCol; for (unsigned int colI = 0; colI < inTable._listsOfColumns[indexIndex].size(); ++colI) searchCol.push_back(ColNames2[inTable._listsOfColumns[indexIndex][colI]]); inTable.Search(result, target, searchCol); if (result.empty()) { // value for key is different cout.width(5); cout<WriteString(_version); UInt32 currIndex = ser->WriteString(_name); currIndex = ser->WriteUInt32(_ittables.size()); int unused = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].Write(ser, unused); currIndex = ser->WriteUInt32(_colCaseSense); currIndex = ser->WriteUInt32(_colNames.size()); if (_colNames.empty()) { size = currIndex - firstIndex + 1; return (firstIndex); } currIndex = ser->WriteStrings(_colNames.get_vector()); currIndex = ser->WriteUInt32s(_precision); string optsToWrite(_colNames.size(), ' '); for (unsigned int j = 0; j < _colNames.size(); ++j) { optsToWrite[j] = _compare_opts[j]; } currIndex = ser->WriteString(optsToWrite); num = _indexNames.size(); currIndex = ser->WriteUInt32(num); if (num != 0) { currIndex = ser->WriteStrings(_indexNames); currIndex = ser->WriteUInt32s(_unique); for (unsigned int l = 0; l < num; ++l) { currIndex = ser->WriteUInt32s(_listsOfColumns[l]); } } size = currIndex + firstIndex + 1; return (firstIndex); } void ISTable::Read(unsigned int indexInFile) { GetObject(indexInFile, _ser); } int ISTable::Write() { int size; return(WriteObject(_ser, size)); } int ISTable::GetObject(UInt32 index, Serializer* ser) { /* There are several GetObject methods to support reading tables from binary files saved with some of previous verson */ string firstString; string::size_type verStringIndex; Clear(); ser->ReadString(firstString, index); index++; // Reverse search of a table name for a version string verStringIndex = firstString.rfind(" $$$3"); if (verStringIndex != string::npos) { // This version found. Remove the version string from the table name. firstString.erase(verStringIndex); SetName(firstString); return GetObjectV3(index,ser); } else { verStringIndex = firstString.rfind(" $$$2"); if (verStringIndex != string::npos) { // This version found. Remove the version string from the table name. firstString.erase(verStringIndex); SetName(firstString); return GetObjectV2(index,ser); } else { // Reverse search of a table name for a version string verStringIndex = firstString.rfind(" $$$1"); if (verStringIndex != string::npos) { // This version found. Remove the version string from the table name firstString.erase(verStringIndex); SetName(firstString); return GetObjectV1_1(index,ser); } else { if (firstString == _version) { return GetObjectV9(index,ser); } else if (firstString == "V8") { return GetObjectV8(index,ser); } else if (firstString == "V7") { return GetObjectV7(index,ser); } else if (firstString == "V6") { return GetObjectV6(index,ser); } else { SetName(firstString); return GetObjectV1(index,ser); } } } } } int ISTable::GetObjectV9(UInt32 index, Serializer* ser) { if (ser == NULL) return ERROR_NO_FILE_NAVIGATOR; SInt32 ret = 0; UInt32 numI = 0; UInt32 num; ser->ReadString(_name, index); index++; unsigned int numTables = ser->ReadUInt32(index); index++; // Insert one less, since one has already been created at construction _ittables.insert(_ittables.end(), numTables - 1, ITTable()); for (unsigned int tableI = 0; tableI < numTables; ++tableI) { index = _ittables[tableI].Read(index, ser); } // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } _orient = _ittables[0].GetOrientation(); _colCaseSense = (Char::eCompareType)ser->ReadUInt32(index); index++; unsigned int numColumns = ser->ReadUInt32(index); index++; if (numColumns == 0) { return ret; } ser->ReadStrings(_colNames.get_vector(), index); index++; _colNames.index_it(); if (numColumns != _colNames.size()) return INTERNAL_INCONSISTENCY_ERROR; ser->ReadUInt32s(_precision, index); index++; if (numColumns != _precision.size()) return INTERNAL_INCONSISTENCY_ERROR; string oToGet; ser->ReadString(oToGet, index); index++; if (numColumns != oToGet.size()) return INTERNAL_INCONSISTENCY_ERROR; for (unsigned int j = 0; j < oToGet.size(); j++) { _compare_opts.push_back(oToGet[j]); for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) _ittables[tableI].SetFlags(oToGet[j], j); } // Number of search indices num = ser->ReadUInt32(index); index++; if (num != 0) { vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); index++; numI = idxNamesToGet.size(); if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; vector unique; ser->ReadUInt32s(unique, index); index++; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector listToGet; for (unsigned int j = 0; j < num; j++) { ser->ReadUInt32s(listToGet, index); index++; CreateIndex(idxNamesToGet[j], listToGet, unique[j]); listToGet.clear(); } } return ret; } int ISTable::GetObjectV8(UInt32 index, Serializer* ser) { if (ser == NULL) return ERROR_NO_FILE_NAVIGATOR; SInt32 ret = 0; UInt32 numI = 0; UInt32 num; ser->ReadString(_name, index); index++; index = _ittables[0].Read(index, ser); // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } _orient = _ittables[0].GetOrientation(); _colCaseSense = (Char::eCompareType)ser->ReadUInt32(index); index++; unsigned int numColumns = ser->ReadUInt32(index); index++; if (numColumns == 0) { return ret; } ser->ReadStrings(_colNames.get_vector(), index); index++; _colNames.index_it(); if (numColumns != _colNames.size()) return INTERNAL_INCONSISTENCY_ERROR; ser->ReadUInt32s(_precision, index); index++; if (numColumns != _precision.size()) return INTERNAL_INCONSISTENCY_ERROR; string oToGet; ser->ReadString(oToGet, index); index++; if (numColumns != oToGet.size()) return INTERNAL_INCONSISTENCY_ERROR; for (unsigned int j = 0; j < oToGet.size(); j++) { _compare_opts.push_back(oToGet[j]); _ittables[0].SetFlags(oToGet[j], j); } // Number of search indices num = ser->ReadUInt32(index); index++; if (num != 0) { vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); index++; numI = idxNamesToGet.size(); if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; vector unique; ser->ReadUInt32s(unique, index); index++; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector listToGet; for (unsigned int j = 0; j < num; j++) { ser->ReadUInt32s(listToGet, index); index++; CreateIndex(idxNamesToGet[j], listToGet, unique[j]); listToGet.clear(); } } return ret; } int ISTable::GetObjectV7(UInt32 index, Serializer* ser) { if (ser == NULL) return ERROR_NO_FILE_NAVIGATOR; SInt32 ret = 0; UInt32 numI = 0; UInt32 num; ser->ReadString(_name, index); index++; index = _ittables[0].Read(index, ser); // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } _orient = _ittables[0].GetOrientation(); _colCaseSense = (Char::eCompareType)ser->ReadUInt32(index); index++; unsigned int numColumns = ser->ReadUInt32(index); index++; if (numColumns == 0) { return ret; } ser->ReadStrings(_colNames.get_vector(), index); index++; _colNames.index_it(); if (numColumns != _colNames.size()) return INTERNAL_INCONSISTENCY_ERROR; ser->ReadUInt32s(_precision, index); index++; if (numColumns != _precision.size()) return INTERNAL_INCONSISTENCY_ERROR; string oToGet; ser->ReadString(oToGet, index); index++; if (numColumns != oToGet.size()) return INTERNAL_INCONSISTENCY_ERROR; for (unsigned int j = 0; j < oToGet.size(); j++) { _compare_opts.push_back(oToGet[j]); _ittables[0].SetFlags(oToGet[j], j); } // Number of search indices num = ser->ReadUInt32(index); index++; if (num != 0) { vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); index++; numI = idxNamesToGet.size(); if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector > listToGet; vector oneList; for (unsigned int j = 0; j < num; j++) { listToGet.push_back(oneList); ser->ReadUInt32s(listToGet[j], index); index++; } vector unique; ser->ReadUInt32s(unique, index); index++; for (unsigned int j = 0; j < num; j++) { CreateIndex(idxNamesToGet[j], listToGet[j], unique[j]); } } return ret; } int ISTable::GetObjectV6(UInt32 index, Serializer* ser) { if (ser == NULL) return ERROR_NO_FILE_NAVIGATOR; SInt32 ret = 0; UInt32 numI = 0; UInt32 num; ser->ReadString(_name, index); index++; unsigned int numColumns = ser->ReadUInt32(index); index++; if (numColumns == 0) { return ret; } // unsigned int numRows = ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; ser->ReadStrings(_colNames.get_vector(), index); index++; _colNames.index_it(); if (numColumns != _colNames.size()) return INTERNAL_INCONSISTENCY_ERROR; ser->ReadUInt32s(_precision, index); index++; if (numColumns != _precision.size()) return INTERNAL_INCONSISTENCY_ERROR; string oToGet; ser->ReadString(oToGet, index); index++; if (numColumns != oToGet.size()) return INTERNAL_INCONSISTENCY_ERROR; for (unsigned int j = 0; j < oToGet.size(); j++) { _compare_opts.push_back(oToGet[j]); } for (unsigned int k = 0; k < _colNames.size(); ++k) { vector tmpCol; ser->ReadStrings(tmpCol, index); index++; _ittables[0].InsertColumn(k, tmpCol); } // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } for (unsigned int j = 0; j < oToGet.size(); j++) { _ittables[0].SetFlags(oToGet[j], j); } // Number of search indices num = ser->ReadUInt32(index); index++; if (num != 0) { vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); index++; numI = idxNamesToGet.size(); if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector > listToGet; vector oneList; for (unsigned int j = 0; j < num; j++) { listToGet.push_back(oneList); ser->ReadUInt32s(listToGet[j], index); index++; } vector unique; ser->ReadUInt32s(unique, index); index++; for (unsigned int j = 0; j < num; j++) { CreateIndex(idxNamesToGet[j], listToGet[j], unique[j]); } } return ret; } int ISTable::GetObjectV3(UInt32 index, Serializer* ser) { if (ser == NULL) return ERROR_NO_FILE_NAVIGATOR; SInt32 ret = 0; UInt32 numI = 0; UInt32 num; ser->ReadUInt32(index); index++; unsigned int numColumns = ser->ReadUInt32(index); index++; // unsigned int numRows = ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; ser->ReadStrings(_colNames.get_vector(), index); index++; _colNames.index_it(); if (numColumns != _colNames.size()) return INTERNAL_INCONSISTENCY_ERROR; ser->ReadUInt32s(_precision, index); index++; string oToGet; ser->ReadString(oToGet, index); index++; if (!_colNames.empty()) { for (unsigned int j = 0; j < _colNames.size(); j++) { _compare_opts.push_back(oToGet[j]); } } for (unsigned int k = 0; k < _colNames.size(); ++k) { vector tmpCol; ser->ReadStrings(tmpCol, index); index++; _ittables[0].InsertColumn(k, tmpCol); } // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } for (unsigned int j = 0; j < _colNames.size(); j++) { _ittables[0].SetFlags(oToGet[j], j); } // EnlargeRowMap(numRows); // Number of search indices num = ser->ReadUInt32(index); index++; vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); index++; numI = idxNamesToGet.size(); if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; vector unique; ser->ReadUInt32s(unique, index); index++; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector listToGet; for (unsigned int j = 0; j < num; j++) { ser->ReadUInt32s(listToGet, index); index++; CreateIndex(idxNamesToGet[j], listToGet, unique[j]); listToGet.clear(); } return ret; } int ISTable::GetObjectV2(UInt32 index, Serializer* ser) { if (!ser) return ERROR_NO_FILE_NAVIGATOR; unsigned int j; SInt32 ret = 0; UInt32 numC = 0; UInt32 numI = 0; UInt32 num; unsigned int version = ser->ReadUInt32(index); index++; if ((version==3) || (version==4)) { num = ser->ReadUInt32(index);index++; vector kToGet; ser->ReadUInt32s(kToGet, index);index++; kToGet.clear(); } unsigned int numColumns = ser->ReadUInt32(index); index++; unsigned int numRows = ser->ReadUInt32(index); index++; //EnlargeRowMap(numRows); unsigned int numDels = ser->ReadUInt32(index); index++; // _colAlloc field is next. It is ignored since it is not used with // this version of ISTable index++; vector colNamesToGet; ser->ReadStrings(colNamesToGet, index); numC = colNamesToGet.size(); index++; if (numC != numColumns) return INTERNAL_INCONSISTENCY_ERROR; if (numC > 0) { string temp; for (j = 0; j < numColumns; j++) { if (colNamesToGet[j].empty()) { temp = ""; } else { temp = colNamesToGet[j]; } _colNames.push_back(temp); } } vector pToGet; ser->ReadUInt32s(pToGet, index); index++; if (!pToGet.empty()) { for (j = 0; j < _colNames.size(); j++) { _precision.push_back(pToGet[j]); } } if (!pToGet.empty()) pToGet.clear(); string oToGet; ser->ReadString(oToGet, index); index++; if (_colNames.size() > 0) { for (j = 0; j < _colNames.size(); j++) { _compare_opts.push_back(oToGet[j]); } } // VLAD: THIS CODE HAS NOT BEEN TESTED // NOTE: The data read here is a former ISTable member _deleted. Values // for _deleted used to be 0 or 1, where 0 indicated that row is not // deleted and 1 indicated that row was deleted. // Out of order read of _deleted, since it is needed for proper // construction of _data. Index is not advanced. vector deleted; vector dToGet; ser->ReadUInt32s(dToGet, index + _colNames.size()); if (!dToGet.empty()) { for (j = 0; j < numRows; j++) { deleted.push_back(dToGet[j]); } } if (!dToGet.empty()) dToGet.clear(); unsigned int k, l; vector tempColumns; for (k = 0; k < _colNames.size(); k++) { vector tmpCol; ser->ReadStrings(tempColumns, index); numC = tempColumns.size(); index++; if (numC > 0) { string * tempString = new string[numC]; for (l = 0; l < numC; l++) { if (tempColumns[l].empty()) { tempString[l] = ""; } else { tempString[l] = tempColumns[l]; } if (!deleted[l]) tmpCol.push_back(tempString[l]); } _ittables[0].InsertColumn(k, tmpCol); if (!tempColumns.empty()) { for (unsigned int l3 = 0; l3 < numC; l3++) { } tempColumns.clear(); } delete[] tempString; } } index++; // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } for (j = 0; j < _colNames.size(); j++) { _ittables[0].SetFlags(oToGet[j], j); } num = ser->ReadUInt32(index); index++; vector idxNamesToGet; ser->ReadStrings(idxNamesToGet, index); numI = idxNamesToGet.size(); index++; if (numI != num) return INTERNAL_INCONSISTENCY_ERROR; if (numI > 0) { string temp; for (j = 0; j < numI; j++) { if (idxNamesToGet[j].empty()) { temp = ""; } else { temp = idxNamesToGet[j]; } //_indexNames.push_back(temp); } } vector uniqueToGet; ser->ReadUInt32s(uniqueToGet, index); index++; // This version of odb file ( $$$3) and ISTables (_version == 5) // does not take serialized indices from the *.sdb files, but // re-generates them. vector listToGet; for (j=0; jReadUInt32s(listToGet, index); index++; vector list; for (unsigned int l2=0; l2ReadUInt32(index); index++; vector kToGet; ser->ReadUInt32s(kToGet, index); index++; kToGet.clear(); unsigned int numColumns = ser->ReadUInt32(index); index++; // unsigned int numRows = ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; // _colAlloc field is next. It is ignored since it is not used with // this version of ISTable // This is not used and is not read, only skipped index++; // unsigned int treeAlloc = (int) ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; unsigned int numTrees = ser->ReadUInt32(index); index++; vector cMap; ser->ReadUInt32s(cMap, index);index++; cMap.clear(); vector colNamesToGet; ser->ReadStrings(colNamesToGet, index); numC = colNamesToGet.size(); index++; if (numC != numColumns) return INTERNAL_INCONSISTENCY_ERROR; if (numC > 0) { string temp; for (j = 0; j < numColumns; j++) { if (colNamesToGet[j].empty()) { temp = ""; } else { temp = colNamesToGet[j]; } _colNames.push_back(temp); } } if (!colNamesToGet.empty()) { if (_colNames.size() > 0) colNamesToGet.clear(); } vector pToGet; ser->ReadUInt32s(pToGet, index); index++; if (!pToGet.empty()) { for (j = 0; j < _colNames.size(); j++) { _precision.push_back(pToGet[j]); } } if (!pToGet.empty()) pToGet.clear(); string oToGet; ser->ReadString(oToGet, index); index++; if (_colNames.size() > 0) { for (j = 0; j < _colNames.size(); j++) { _compare_opts.push_back(oToGet[j]); } } unsigned int k, l; vector tempColumns; for (k = 0; k < _colNames.size(); k++) { vector tmpCol; ser->ReadStrings(tempColumns, index); numC = tempColumns.size(); index++; if (numC > 0) { string * tempString = new string[numC]; for (l = 0; l < numC; l++) { if (tempColumns[l].empty()) { tempString[l] = ""; } else { tempString[l] = tempColumns[l]; } tmpCol.push_back(tempString[l]); } _ittables[0].InsertColumn(k, tmpCol); if (!tempColumns.empty()) { tempColumns.clear(); } delete[] tempString; } } // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } for (j = 0; j < _colNames.size(); j++) { _ittables[0].SetFlags(oToGet[j], j); } /********************************************/ int tableIndex = index ; vector tInts; for (k = 0; k < numTrees; k++) { ser->ReadUInt32s(tInts, tableIndex + k); index++; tInts.clear(); } return ret; } int ISTable::GetObjectV1(UInt32 index, Serializer* ser) { if (!ser) return ERROR_NO_FILE_NAVIGATOR; unsigned int j; SInt32 ret = 0; UInt32 numC = 0; unsigned int numColumns = ser->ReadUInt32(index); index++; // unsigned int numRows = ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; // _colAlloc field is next. It is ignored since it is not used with // this version of ISTable index++; // treeAlloc is not used, is not read, only skipped // unsigned int treeAlloc = (int) ser->ReadUInt32(index); index++; unsigned int numTrees = ser->ReadUInt32(index); index++; vector cMap; ser->ReadUInt32s(cMap, index);index++; cMap.clear(); vector colNamesToGet; ser->ReadStrings(colNamesToGet, index); numC = colNamesToGet.size(); index++; if (numC != numColumns) return INTERNAL_INCONSISTENCY_ERROR; if (numC > 0) { string temp; for (j = 0; j < numColumns; j++) { if (colNamesToGet[j].empty()) { temp = ""; } else { temp = colNamesToGet[j]; } _colNames.push_back(temp); } } if (!colNamesToGet.empty()) { if (_colNames.size() > 0) colNamesToGet.clear(); } vector pToGet; ser->ReadUInt32s(pToGet, index); index++; if (!pToGet.empty()) { for (j = 0; j < _colNames.size(); j++) { _precision.push_back(pToGet[j]); } } if (!pToGet.empty()) pToGet.clear(); string oToGet; ser->ReadString(oToGet, index); index++; if (_colNames.size() > 0) { for (j = 0; j < _colNames.size(); j++) { _compare_opts.push_back(oToGet[j]); } } unsigned int k, l; vector tempColumns; for (k = 0; k < _colNames.size(); k++) { vector tmpCol; ser->ReadStrings(tempColumns, index); numC = tempColumns.size(); index++; if (numC > 0) { string * tempString = new string[numC]; for (l = 0; l < numC; l++) { if (tempColumns[l].empty()) { tempString[l] = ""; } else { tempString[l] = tempColumns[l]; } tmpCol.push_back(tempString[l]); } _ittables[0].InsertColumn(k, tmpCol); if (!tempColumns.empty()) { tempColumns.clear(); } delete[] tempString; } } // Calculate the number of rows _numRows = 0; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _numRows += _ittables[tableI].GetNumRows(); } for (j = 0; j < _colNames.size(); j++) { _ittables[0].SetFlags(oToGet[j], j); } /********************************************/ int tableIndex = index ; vector tInts; for (k = 0; k < numTrees; k++) { ser->ReadUInt32s(tInts, tableIndex + k); index++; tInts.clear(); } return ret; } int ISTable::UpdateCell(const string& cell, const unsigned int colIndex, const unsigned int rowIndex) { pair rowLoc; GetRowLocation(rowLoc, rowIndex); return(_ittables[rowLoc.first].UpdateCell(cell, colIndex, rowLoc.second)); } const string& ISTable::operator()(const unsigned int rowIndex, const unsigned int colIndex) const { pair rowLoc; GetRowLocation(rowLoc, rowIndex); return(_ittables[rowLoc.first](rowLoc.second, colIndex)); } void ISTable::CreateColumn(const string& colName, const unsigned int atColIndex, const vector& col) { if (atColIndex > _colNames.size()) { // Wrong column index. throw out_of_range("Invalid column index in ISTable::CreateColumn"); } if ((GetNumRows() != 0) && (col.size() > GetNumRows())) { // Wrong column index. throw out_of_range("Invalid column size in ISTable::FillColumn"); } if (IsColumnPresent(colName)) { // Column already exists throw AlreadyExistsException("Duplicate column name \"" + colName + "\" in table \"" + _name + "\"", "ISTable::CreateColumn"); } _colNames.insert(atColIndex, colName); // VLAD. It is better to introduce one data structure to // account for all column info. E.g. we could combine _compare_opts // and _precision to be two fields of a struct. _compare_opts.insert(_compare_opts.begin() + atColIndex, DEFAULT_OPTIONS); // From ANSI C++ standard point of view, the re-casting of // DEFAULT_PRECISION to (unsigned int) is not necessary, since its type // is unsigned int. However, the linker issues unresolved symbol error // if this re-casting is omitted. _precision.insert(_precision.begin() + atColIndex, (unsigned int)DEFAULT_PRECISION); if (!col.empty()) { // If column is not empty, create it in subtables and fill it. CreateColumn(atColIndex, col); } } void ISTable::InsertColumn(const string& colName, const unsigned int atColIndex, const vector& col) { if (GetNumRows() != 0) { if (col.size() > GetNumRows()) { // Wrong column index. throw out_of_range("Invalid column size in ISTable::InsertColumn"); } vector newCol(GetNumRows(), string()); CreateColumn(colName, atColIndex, newCol); FillColumn(colName, col); } else { CreateColumn(colName, atColIndex, col); } } void ISTable::GetColumn(vector& col, const string& colName, const string& indexName) { if (colName.empty()) { // Empty column name. throw EmptyValueException("Empty column name", "ISTable::GetColumn"); } col.clear(); try { unsigned int colIndex = GetColumnIndex(colName); unsigned int indexIndex = FindIndex(indexName); vector subCol; for (unsigned int tableI = 0; tableI < _ittables.size(); ++tableI) { _ittables[tableI].GetColumn(subCol, colIndex, indexIndex); col.insert(col.end(), subCol.begin(), subCol.end()); } } catch (NotFoundException& notFound) { notFound.AppendMessage("Column not found", "ISTable::GetColumn"); throw; } } void ISTable::GetRowLocation(pair& rowLoc, const unsigned int rowIndex) const { if (rowIndex != _rowIndexCache) CacheRowLocation(rowIndex); rowLoc = _rowLocCache; } void ISTable::CacheRowLocation(const unsigned int rowIndex) const { if (rowIndex > GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ISTable::CacheRowLocation"); } if (rowIndex == 0) { _rowIndexCache = 0; _rowLocCache.first = 0; _rowLocCache.second = 0; return; } if (rowIndex > _rowIndexCache) { unsigned int currNumRows = _rowIndexCache - _rowLocCache.second; for (unsigned int tableI = _rowLocCache.first; tableI < _ittables.size(); ++tableI) { currNumRows += _ittables[tableI].GetNumRows(); if (rowIndex < currNumRows) { _rowLocCache.first = tableI; _rowLocCache.second = _ittables[tableI].GetNumRows() - (currNumRows - rowIndex); _rowIndexCache = rowIndex; return; } } } if (rowIndex < _rowIndexCache) { //unsigned int currNumRows = _rowIndexCache - _rowLocCache.second; unsigned int currNumRows = _rowIndexCache + (_ittables[_rowLocCache.first].GetNumRows() - _rowLocCache.second); for (unsigned int tableI = 0; tableI <= _rowLocCache.first; ++tableI) { currNumRows -= _ittables[_rowLocCache.first - tableI].GetNumRows(); if (rowIndex >= currNumRows) { _rowLocCache.first = _rowLocCache.first - tableI; _rowLocCache.second = rowIndex - currNumRows; _rowIndexCache = rowIndex; return; } } } } void ISTable::CreateSubtables(const unsigned int numRows) { // This method creates the needed number of ITTables to hold // given number of rows. // One ITTable was created at construction time. unsigned int currNumRows = MAX_NUM_ITTABLE_ROWS; // Create the rest of the ITTables, if needed. while (currNumRows < numRows) { _ittables.push_back(ITTable(_orient)); currNumRows += MAX_NUM_ITTABLE_ROWS; } } void ISTable::CreateSubtableColumns(const unsigned int atColIndex, const vector& col) { // This method creates new columns in ITTables and appropriatelly // fills them for (unsigned int tableI = 0, numRows = 0, prevNumRows = 0; tableI < _ittables.size(); ++tableI) { if (_ittables[tableI].GetNumRows() == 0) numRows += MAX_NUM_ITTABLE_ROWS; else numRows += _ittables[tableI].GetNumRows(); if (numRows > col.size()) { _ittables[tableI].InsertColumn(atColIndex, col.begin() + prevNumRows, col.end()); break; } else { _ittables[tableI].InsertColumn(atColIndex, col.begin() + prevNumRows, col.begin() + numRows); } prevNumRows += _ittables[tableI].GetNumRows(); _ittables[tableI].SetFlags(_compare_opts[atColIndex], atColIndex); } } void ISTable::CreateColumn(const unsigned int atColIndex, const vector& col) { if (GetNumRows() == 0) { // If no rows exist, create the subtables first so that whole // column can fit. CreateSubtables(col.size()); } CreateSubtableColumns(atColIndex, col); if (GetNumRows() == 0) { // If no rows existed prior to this, set the number of rows. _numRows = col.size(); } } void ISTable::DeleteIndex(const unsigned int indexIndex) { _unique.erase(_unique.begin() + indexIndex); _listsOfColumns.erase(_listsOfColumns.begin() + indexIndex); _indexNames.erase(_indexNames.begin() + indexIndex); } void ISTable::UpdateColListOnColDelete(const unsigned int colIndex) { // Updating lists of columns. If a column in the list has column // index >= colIndex then decrement it by 1 for (unsigned int i = 0; i < _listsOfColumns.size(); i++) { for (unsigned int j = 0; j < _listsOfColumns[i].size(); j++) { if (_listsOfColumns[i][j] >= colIndex) _listsOfColumns[i][j]--; } } } bool ISTable::IsColumnInIndex(const unsigned int indexIndex, const unsigned int colIndex) { vector::iterator pos = find(_listsOfColumns[indexIndex].begin(), _listsOfColumns[indexIndex].end(), colIndex); if (pos != _listsOfColumns[indexIndex].end()) { return(true); } else { return(false); } } core-wrapper-v1.005-prod-src/tables/src/ITTable.C0000644007671600274300000012534412231222062021536 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ITTable.C ** ** \brief Implementation file for ITTable class. */ #include #include #include #include #include #include "Exceptions.h" #include "GenString.h" #include "ITTable.h" using std::out_of_range; using std::find; using std::sort; using std::string; using std::vector; using std::map; using std::pair; using std::make_pair; using std::ostringstream; using std::ostream; using std::setw; using std::endl; const unsigned char ITTable::DEFAULT_OPTIONS = (ITTable::DT_STRING_VAL << 4); ITTable::ITTable() : _ttable(), _orient(eROW_WISE) { Init(); } ITTable::ITTable(eOrientation orient) : _ttable(), _orient(orient) { Init(); } ITTable::ITTable(const ITTable& inTable) { _ttable = inTable._ttable; _orient = inTable._orient; _compare_opts = inTable._compare_opts; _listsOfColumns = inTable._listsOfColumns; _unique = inTable._unique; _ser = inTable._ser; _indices = inTable._indices; } ITTable::~ITTable() { Clear(); } ITTable& ITTable::operator=(const ITTable& inTable) { if (this != &inTable) { Clear(); _ttable = inTable._ttable; _orient = inTable._orient; _compare_opts = inTable._compare_opts; _listsOfColumns = inTable._listsOfColumns; _unique = inTable._unique; _ser = inTable._ser; _indices = inTable._indices; } return(*this); } ITTable::eOrientation ITTable::GetOrientation() { return(_orient); } void ITTable::AppendToColumn(const unsigned int colIndex, const string& cell) { if (colIndex >= _compare_opts.size()) { _compare_opts.insert(_compare_opts.end(), colIndex - _compare_opts.size() + 1, DEFAULT_OPTIONS); } // VLAD: INDEX CORRUPTION // This is not safe after index/indices is/are created // indices will be corrupted unsigned int numColumns; if (_orient == eCOLUMN_WISE) numColumns = _ttable.GetNumTuples(); else numColumns = _ttable.GetNumColumns(); if (colIndex < numColumns) { if (_orient == eCOLUMN_WISE) { _ttable.AddColumn(); _ttable(colIndex, GetNumRows() - 1) = cell; } else { _ttable.AddTuple(); _ttable(GetNumRows() - 1, colIndex) = cell; } } else { vector tmpCol; tmpCol.push_back(cell); if (_orient == eCOLUMN_WISE) _ttable.InsertTuple(colIndex, tmpCol); else { _ttable.InsertColumn(colIndex, tmpCol); } } try { InsertEntry(GetNumRows() - 1); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.DeleteTuple(colIndex); else _ttable.DeleteColumn(colIndex); throw; } } void ITTable::GetColumn(vector& col, const unsigned int colIndex) { col.clear(); if (_orient == eCOLUMN_WISE) _ttable.GetTuple(col, colIndex, 0, _ttable.GetNumColumns()); else _ttable.GetColumn(col, colIndex, 0, _ttable.GetNumTuples()); } void ITTable::GetColumn(vector& col, const unsigned int colIndex, const unsigned int fromRowIndex, unsigned int toRowIndex) { col.clear(); for (unsigned int rowI = fromRowIndex; rowI <= toRowIndex; ++rowI) { col.push_back(operator()(rowI, colIndex)); } } void ITTable::GetColumn(vector& col, const unsigned int colIndex, const vector& rowIndex) { col.clear(); for (unsigned int index = 0; index < rowIndex.size(); ++index) { col.push_back(operator()(rowIndex[index], colIndex)); } } void ITTable::ClearColumn(const unsigned int colIndex) { vector saveColumn; // VLAD - IMPROVE - if no indices present this is not needed !!! GetColumn(saveColumn, colIndex); if (_orient == eCOLUMN_WISE) _ttable.ClearTuple(colIndex); else _ttable.ClearColumn(colIndex); try { for (unsigned int rowI = 0; rowI < GetNumRows(); ++rowI) UpdateIndicesOnCellUpdate(rowI, colIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.FillTuple(colIndex, saveColumn); else _ttable.FillColumn(colIndex, saveColumn); throw; } } void ITTable::DeleteColumn(const unsigned int colIndex) { if (_orient == eCOLUMN_WISE) _ttable.DeleteTuple(colIndex); else _ttable.DeleteColumn(colIndex); _compare_opts.erase(_compare_opts.begin() + colIndex); // Deletes all indices build on the column colIndex unsigned int numIndices = _indices.size(); for (unsigned int i = 0; i < numIndices; i++) { if (IsColumnInIndex(i, colIndex)) { DeleteIndex(i); } } UpdateColListOnColDelete(colIndex); } unsigned int ITTable::AddRow(const vector& row) { return(InsertRow(GetNumRows(), row)); } unsigned int ITTable::InsertRow(const unsigned int rowIndex, const vector& row) { if ((!row.empty()) && (row.size() > GetNumColumns())) { // Wrong row index. throw out_of_range("Invalid row size in ITTable::InsertRow"); } unsigned int oldNumRows = GetNumRows(); if (oldNumRows == 0) { for (unsigned int colI = 0; colI < GetNumColumns(); ++colI) { if (colI < row.size()) AppendToColumn(colI, row[colI]); else AppendToColumn(colI, string()); } } else { if (_orient == eCOLUMN_WISE) _ttable.InsertColumn(rowIndex, row); else _ttable.InsertTuple(rowIndex, row); // VLAD-PERFORMANCE. THIS CAN BE IMPROVED BY ONLY UPDATING // THE ROWS BELOW THE INSERTED ONE !!! try { InsertEntry(rowIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.DeleteColumn(rowIndex); else _ttable.DeleteTuple(rowIndex); throw; } } return(GetNumRows()); } void ITTable::FillRow(const unsigned int rowIndex, const vector& row) { if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::FillRow"); } vector oldRow; GetRow(oldRow, rowIndex, 0, GetNumColumns() - 1); if (_orient == eCOLUMN_WISE) _ttable.FillColumn(rowIndex, row); else _ttable.FillTuple(rowIndex, row); try { UpdateIndices(rowIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.FillColumn(rowIndex, oldRow); else _ttable.FillTuple(rowIndex, oldRow); UpdateIndices(rowIndex); throw; } } void ITTable::GetRow(vector& row, const unsigned int rowIndex, const unsigned int fromColIndex, unsigned int toColIndex) { row.clear(); if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::GetRow"); } if (_orient == eCOLUMN_WISE) _ttable.GetColumn(row, rowIndex, fromColIndex, toColIndex + 1); else _ttable.GetTuple(row, rowIndex, fromColIndex, toColIndex + 1); } const vector& ITTable::GetRow(const unsigned int rowIndex) { if (_orient != eROW_WISE) { // Wrong table orientation. throw InvalidStateException("Cannot get row reference on "\ "column-wise oriented table", "ITTable::GetRow"); } if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::GetRow"); } return(_ttable.GetTuple(rowIndex)); } void ITTable::ClearRow(const unsigned int rowIndex) { if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::ClearRow"); } vector oldRow; GetRow(oldRow, rowIndex, 0, GetNumColumns() - 1); if (_orient == eCOLUMN_WISE) _ttable.ClearColumn(rowIndex); else _ttable.ClearTuple(rowIndex); try { UpdateIndices(rowIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.FillColumn(rowIndex, oldRow); else _ttable.FillTuple(rowIndex, oldRow); UpdateIndices(rowIndex); throw; } } void ITTable::DeleteRow(const unsigned int rowIndex) { if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::DeleteRow"); } if (_orient == eCOLUMN_WISE) _ttable.DeleteColumn(rowIndex); else _ttable.DeleteTuple(rowIndex); DeleteEntry(rowIndex); } void ITTable::DeleteRows(const vector& rows) { // VLAD ERROR CHECKING ALL THE INDICES in rows // VLAD IMPROVE WITH REVERSE ITERATORS or more meaningfull index loops for (unsigned int rowIndex = 0; rowIndex < rows.size(); ++rowIndex) { DeleteRow(rows[rows.size() - 1 - rowIndex]); } } void ITTable::FindDuplicateRows(const vector& colIndices, vector >& duplRows, const bool keep, const eSearchDir searchDir) { duplRows.clear(); // VLAD ERROR HANDLING - CHECK INDICES // for keep = 1, reports duplicate rows, but keeps them in table // for keep = 0, reports duplicate rows and deletes them from table // searchDir can be forward or backward unsigned int realRowIndex; tIndex::iterator pos; string value; Char::eCompareType compareType = GetCompareType(colIndices); tIndex tmpindex(compareType); for (unsigned int rowIndex = 0; rowIndex < GetNumRows(); rowIndex++) { if (searchDir == eFORWARD) { realRowIndex = rowIndex; } else { realRowIndex = GetNumRows() - rowIndex - 1; } value = AggregateRow(colIndices, realRowIndex); pos = tmpindex.find(value); if (pos != tmpindex.end()) { duplRows.push_back(make_pair(realRowIndex, pos->second)); } else { tIndex::value_type valType(value, realRowIndex); tmpindex.insert(valType); } value.clear(); } if (!keep) { vector duplRowIndices; for (unsigned int rowI = 0; rowI < duplRows.size(); rowI++) { duplRowIndices.push_back(duplRows[rowI].first); } DeleteRows(duplRowIndices); } } bool ITTable::AreListsOfColumnsValid(const vector& colIndices) { for (unsigned int index = 0; index < colIndices.size(); index++) { if (colIndices[index] >= GetNumColumns()) { return(false); } } return(true); } void ITTable::CreateIndex(const vector& colIndices, const unsigned int unique) { if (colIndices.empty()) { throw EmptyValueException("Empty column indices", "ITTable::CreateIndex"); } VerifyColumnsIndices(colIndices); Char::eCompareType compareType = GetCompareType(colIndices); // Create one or another type of multimap with/without // case-insensitivity tIndex index(compareType); _listsOfColumns.push_back(colIndices); _indices.push_back(index); _unique.push_back(unique); unsigned int lastIndex = _indices.size() - 1; for (unsigned int i = 0; i < GetNumRows(); i++) UpdateIndex(lastIndex, i); } void ITTable::InsertEntry(const unsigned int rowIndex) { unsigned int numIndices = _indices.size(); for (unsigned int i = 0; i < numIndices; i++) { if (_unique[i] == 1) { // Found key index. Cannot change the table. Throw exception. throw AlreadyExistsException("Attempting to change the table "\ "that has a key search index", "ITTable::InsertEntry"); } } for (unsigned int i = 0; i < numIndices; i++) { if (_unique[i] == 0) InsertIndexEntry(i, rowIndex); } } void ITTable::DeleteEntry(const unsigned int rowIndex) { unsigned int numIndices = _indices.size(); for (unsigned int i = 0; i < numIndices; i++) { DeleteIndexEntry(i, rowIndex); } } void ITTable::InsertIndexEntry(const unsigned int indexIndex, const unsigned int rowIndex) { #ifdef OLD_DESCRIPTION_FIX_IT // indexIndex is the index of an index // rowIndex is the row index // This function preforms the following: // if unique flag is set to 0, table rows with duplicate values // are allowed // if unique flag is set to 1, table must not have duplicate values // and rows with repeated values are deleted. // // More information on unique flag being set to 1. If a row with rowIndex // already exists and the value of the new row with rowIndex already // exists, delete the row with rowIndex from the table and from the index. // VLAD: SIMPLIFY THE ABOVE unique == 1 processing. #endif // New row has been inserted at index rowIndex // See if new values in a row are unique for unique = 1. If not throw // exception and exit. // If entry can go in, find the old rowIndex and insert new values // Find all indices with larger row index than rowIndex and increase // the value by one // VLAD ERROR HANDLING if (rowIndex > GetNumRows() - 1) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::InsertIndexEntry"); } if (!AreListsOfColumnsValid(_listsOfColumns[indexIndex])) { // VLAD - ERROR HANDLING - A LOT OF PLACES ATTEMPT TO CREATE INDICES // ON EMPTY COLUMNS return; } string value = SubRowValue(_listsOfColumns[indexIndex], rowIndex); // See if new values in a row are unique for unique = 1. If not throw // exception and exit. if (_unique[indexIndex] == 1) { pair range; range = _indices[indexIndex].equal_range(value); if (range.first != range.second) { // Found a value. Values must be unique. Throw exception. throw AlreadyExistsException("Duplicate value on key index", "ITTable::InsertIndexEntry"); } } // Find all indices with larger row index than rowIndex and increase // the value by one // VLAD IMPROVE. This and below for loop can be made into a method // IndexSearchForRow() for (tIndex::iterator pos = _indices[indexIndex].begin(); pos != _indices[indexIndex].end(); ++pos) { if (pos->second >= rowIndex) { ++(pos->second); } } tIndex::value_type valType(value, rowIndex); _indices[indexIndex].insert(valType); } void ITTable::DeleteIndexEntry(const unsigned int indexIndex, const unsigned int rowIndex) { #ifdef OLD_DESCRIPTION_FIX_IT // indexIndex is the index of an index // rowIndex is the row index // This function preforms the following: // if unique flag is set to 0, table rows with duplicate values // are allowed // if unique flag is set to 1, table must not have duplicate values // and rows with repeated values are deleted. // // More information on unique flag being set to 1. If a row with rowIndex // already exists and the value of the new row with rowIndex already // exists, delete the row with rowIndex from the table and from the index. // VLAD: SIMPLIFY THE ABOVE unique == 1 processing. #endif // Row has been deleted at index rowIndex // Delete entry with that row index // Find all indices with larger row index than rowIndex and decrease // the value by one // VLAD ERROR HANDLING if (rowIndex >= GetNumRows() + 1) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::InsertIndexEntry"); } if (!AreListsOfColumnsValid(_listsOfColumns[indexIndex])) { // VLAD - ERROR HANDLING - A LOT OF PLACES ATTEMPT TO CREATE INDICES // ON EMPTY COLUMNS return; } for (tIndex::iterator pos = _indices[indexIndex].begin(); pos != _indices[indexIndex].end(); ++pos) { if (pos->second == rowIndex) { _indices[indexIndex].erase(pos); break; } } // Find all indices with larger row index than rowIndex and increase // the value by one // VLAD IMPROVE. This and below for loop can be made into a method // IndexSearchForRow() for (tIndex::iterator pos = _indices[indexIndex].begin(); pos != _indices[indexIndex].end(); ++pos) { if (pos->second >= rowIndex) { --(pos->second); } } } void ITTable::UpdateIndex(const unsigned int indexIndex, const unsigned int rowIndex) { // indexIndex is the index of an index // rowIndex is the row index // This function preforms the following: // if unique flag is set to 0, table rows with duplicate values // are allowed // if unique flag is set to 1, table must not have duplicate values // and rows with repeated values are deleted. // // More information on unique flag being set to 1. If a row with rowIndex // already exists and the value of the new row with rowIndex already // exists, delete the row with rowIndex from the table and from the index. // VLAD: SIMPLIFY THE ABOVE unique == 1 processing. // VLAD ERROR HANDLING if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::UpdateIndex"); } if (!AreListsOfColumnsValid(_listsOfColumns[indexIndex])) { // VLAD - ERROR HANDLING - A LOT OF PLACES ATTEMPT TO CREATE INDICES // ON EMPTY COLUMNS return; } string value = SubRowValue(_listsOfColumns[indexIndex], rowIndex); // See if new values in a row are unique for unique = 1. If not throw // exception and exit. if (_unique[indexIndex] == 1) { pair range; range = _indices[indexIndex].equal_range(value); if (range.first != range.second) { // Found a value. Values must be unique. Throw exception. throw AlreadyExistsException("Duplicate value on key index", "ITTable::InsertIndexEntry"); } } // VLAD IMPROVE. This and below for loop can be made into a method // IndexSearchForRow() // See if a pair with the row having rowIndex already exists. If it // does delete it first. for (tIndex::iterator pos = _indices[indexIndex].begin(); pos != _indices[indexIndex].end(); ++pos) { if (pos->second == rowIndex) { _indices[indexIndex].erase(pos); break; } } // Duplicate values are allowed, just store value/index pair. tIndex::value_type valType(value, rowIndex); _indices[indexIndex].insert(valType); } void ITTable::ClearIndex(const unsigned int indexIndex) { _listsOfColumns[indexIndex].clear(); _indices[indexIndex].clear(); } void ITTable::DeleteIndex(const unsigned int indexIndex) { // VLAD: THIS MAY NOT BE NEEDED. DEPENDS ON HOW STL CONTAINERS // FREE RESOURCES IN ERASE CALLS ClearIndex(indexIndex); _listsOfColumns.erase(_listsOfColumns.begin() + indexIndex); _indices.erase(_indices.begin() + indexIndex); _unique.erase(_unique.begin() + indexIndex); } int ITTable::FindIndex(const vector& colIndices) { int equal; if (colIndices.empty()) { return(-1); } if (_indices.empty()) { return(-1); } Char::eCompareType compareType = GetCompareType(colIndices); unsigned int numIndices = _indices.size(); for (unsigned int i = 0; i < numIndices; i++) { if (_listsOfColumns[i].size() != colIndices.size()) { continue; } // VLAD INDEX SIMPLIFY CompareColIndices() // Assume that all columns are equal equal = 0; for (unsigned int j = 0; j < _listsOfColumns[i].size(); j++) { if (_listsOfColumns[i][j] != colIndices[j]) { // Found one non-equal column. Set the flag and brake the loop. equal = 1; break; } } if (equal == 0) { if ((_indices[i].key_comp()).GetCompareType() == compareType) { // The index is matched only if it also has the same // compare type return(i); } } } return(-1); } void ITTable::UpdateIndices(const unsigned int rowIndex) { unsigned int numIndices = _indices.size(); for (unsigned int i = 0; i < numIndices; i++) { if (_unique[i] == 1) // Found key index. Cannot change the table. Throw exception. throw AlreadyExistsException("Attempting to change the table "\ "that has a key search index", "ITTable::UpdateIndices"); } for (unsigned int i = 0; i < numIndices; i++) { if (_unique[i] == 0) UpdateIndex(i, rowIndex); } } void ITTable::ClearIndices() { for(unsigned int i = 0; i < _listsOfColumns.size(); i++) { ClearIndex(i); } } bool ITTable::IsColumnInIndex(const unsigned int indexIndex, const unsigned int colIndex) { vector::iterator pos = find(_listsOfColumns[indexIndex].begin(), _listsOfColumns[indexIndex].end(), colIndex); if (pos != _listsOfColumns[indexIndex].end()) { return(true); } else { return(false); } } string ITTable::CellValue(const unsigned int colIndex, const unsigned int rowIndex) { return(ConvertString(operator()(rowIndex, colIndex), colIndex)); } string ITTable::ConvertString(const string& value, const unsigned int colIndex) { string ret; unsigned char temp = _compare_opts[colIndex]; switch (( temp & DT_MASK) >> 4) { case DT_INTEGER_VAL: { ConvertToInt(value, ret); break; } #ifdef VLAD_DELETED case DT_DOUBLE_VAL: { ConvertDouble(value, ret); break; } #endif case DT_STRING_VAL: { if ( temp & SC_MASK ) { if ( temp & WS_MASK ) { ConvertToLowerNoWhiteSpace(value, ret); break; } else { String::LowerCase(value, ret); break; } } else if (temp & WS_MASK) { String::RemoveWhiteSpace(value, ret); break; } else { ret=value; break; } } default: { ret=value; break; } } return ret; } string ITTable::MultiStringsValue(const vector& values, const vector& colIndices) { string value; for (unsigned int index = 0; index < values.size(); index++) { AppendToAndDelimit(value, ConvertString(values[index], colIndices[index])); } return(value); } string ITTable::SubRowValue(const vector& colIndices, const unsigned int rowIndex) { string value; for (unsigned int index = 0; index < colIndices.size(); index++) { AppendToAndDelimit(value, CellValue(colIndices[index], rowIndex)); } return(value); } string ITTable::AggregateRow(const vector& colIndices, const unsigned int rowIndex) { string value; for (unsigned int index = 0; index < colIndices.size(); index++) { AppendToAndDelimit(value, operator()(rowIndex, colIndices[index])); } return(value); } void ITTable::Init() { _ser = NULL; } void ITTable::Clear() { _ttable.Clear(); _listsOfColumns.clear(); _indices.clear(); _unique.clear(); _compare_opts.clear(); } void ITTable::ValidateOptions(unsigned int colIndex) { if (colIndex >= _compare_opts.size()) { // Wrong column index. throw out_of_range("Invalid column index in ITTable::ValidateOptions"); } unsigned char a = 0, b = 0; b = _compare_opts[colIndex]; a = b & DT_MASK; if (((a >> 4) > LAST_DT_VALUE) || (a == 0)) { a = DEFAULT_OPTIONS; } else a = b; a &= ~(3 << 2); // not necessary, but clean up 3rd and 4th bit _compare_opts[colIndex] = a; } string ITTable::CreateInternalIndexName(const unsigned int indexIndex) { // VLAD HARCODED CONST string name("index_"); name += String::IntToString(indexIndex); return(name); } void ITTable::Search(vector& res, const string& target, const unsigned int colIndex, const eSearchType searchType) { res.clear(); vector targets; targets.push_back(target); vector colIds; colIds.push_back(colIndex); Search(res, targets, colIds, searchType); } void ITTable::Search(vector& res, const vector& targets, const vector& colIds, const unsigned int indexNum, const eSearchType searchType) { res.clear(); unsigned int len = targets.size(); if ((len > colIds.size()) || (len < 1)) { // To index less than from index. throw out_of_range("Invalid search target range in ITTable::Search"); } VerifyColumnsIndices(colIds); string value = MultiStringsValue(targets, colIds); /* ** This code searches the container for all key/value pairs, where key ** equals "value" and stores all the values in the ret. */ pair range; range = _indices[indexNum].equal_range(value); tIndex::iterator start, afterLast; switch (searchType) { case eEQUAL: start = range.first; afterLast = range.second; break; case eLESS_THAN: start = _indices[indexNum].begin(); afterLast = range.first; break; case eLESS_THAN_OR_EQUAL: start = _indices[indexNum].begin(); afterLast = range.second; break; case eGREATER_THAN: start = range.second; afterLast = _indices[indexNum].end(); break; case eGREATER_THAN_OR_EQUAL: start = range.first; afterLast = _indices[indexNum].end(); break; default: // VLAD ERROR CHECKING: DO THIS CHECK PRIOR TO SEARCH return; break; } for (tIndex::iterator pos = start; pos != afterLast; ++pos) { res.push_back(pos->second); } if (searchType == eEQUAL) sort(res.begin(), res.end()); } unsigned int ITTable::FindFirst(const vector& targets, const vector& colIds, const unsigned int indexNum) { unsigned int ret = GetNumRows(); if (colIds.empty()) { throw EmptyValueException("Empty column indices", "ITTable::FindFirst"); } unsigned int len = targets.size(); if ((len < colIds.size()) || (len < 1)) { // To index less than from index. throw out_of_range("Invalid search target range in ITTable::FindFirst"); } VerifyColumnsIndices(colIds); string value = MultiStringsValue(targets, colIds); // Assume that it is not found tIndex::iterator pos = _indices[indexNum].find(value); if (pos != _indices[indexNum].end()) { // Found ret = pos->second; } return(ret); } ostream& operator<<(ostream& out, const ITTable& itTable) { unsigned int numRows = itTable.GetNumRows(); for (unsigned int j = 0; j < numRows; j++) { out << setw(5) << j; for (unsigned int i = 0; i < itTable.GetNumColumns(); i++) { // VLAD HARDCODED CONST out << setw(10) << itTable(j, i) << " "; } out << endl; } return(out); } void ITTable::SetSerializer(Serializer* ser) { _ser = ser; } int ITTable::WriteObject(Serializer* ser, int& size) { SInt32 ret = 0; unsigned int unused = 0; _ttable.Write(ser, unused); unused = ser->WriteUInt32(_orient); return ret; } int ITTable::Read(unsigned int indexInFile, Serializer* ser) { return(GetObject(indexInFile, ser)); } int ITTable::Write(Serializer* ser, int& size) { return(WriteObject(ser, size)); } int ITTable::GetObject(UInt32 index, Serializer* ser) { index = _ttable.Read(index, ser); _orient = (eOrientation)ser->ReadUInt32(index); index++; if (_compare_opts.size() != GetNumColumns()) { _compare_opts.insert(_compare_opts.end(), GetNumColumns() - _compare_opts.size(), DEFAULT_OPTIONS); } return(index); } void ITTable::ConvertToInt(const string& a, string& ret) { ret.clear(); const unsigned int len = a.size(); if (len > INT_LIMIT) { return; } int intValue = 0; if (len != 0) { intValue = String::StringToInt(a); } if (intValue < 0) { const string maxNum(len - 1, '9'); ret.push_back('-'); ret.append(INT_LIMIT - len, '9'); // maxNum - (-intValue) ret += String::IntToString(String::StringToInt(maxNum) + intValue); } else { ret.assign(INT_LIMIT - len, '0'); ret += a; } } void ITTable::ConvertDouble(const string& a, string& ret){ /* This method convert string representing a double value into another string. when we wont to compare two double value we can compare two string value (converted value) and result will be the same */ const int MAX_DECIMAL_DIGIT = 9; string m; // Mantissa before decimal point string r; // Mantissa after decimal point (remainder) string e; // Exponent, without letter "e" string aa; // Exponential representation of the input double // Maximum remainder complement value int eint; // Exponent value double adouble; // Input value // Convert the original double representation to mantissa/exponent // representation. adouble = String::StringToDouble(a); ostringstream outStringStream; outStringStream << std::scientific << std::showpoint << std::setprecision(MAX_PRECISION) << adouble; aa = outStringStream.str(); // Extract mantissa, remainder and exponent string::size_type dotCharIndex = aa.find('.'); if (dotCharIndex == string::npos) { return; } m.append(aa, 0, dotCharIndex); string::size_type expCharIndex = aa.find('e'); if (expCharIndex == string::npos) { // VLAD BUG: Fix this return; } r.append(aa, dotCharIndex + 1, expCharIndex - dotCharIndex - 1); e.append(aa, expCharIndex + 1, aa.size() - expCharIndex - 1); eint = String::StringToInt(e); if (adouble < 0) { ret.push_back('-'); } else { ret.push_back('0'); } if (eint < 0) { const string maxExpNum(e.size() - 1, '9'); ret.push_back('-'); // Complement the exponent ret.append(EXPONENT - e.size(), '9'); // maxExpNum - (-eint) ret += String::IntToString(String::StringToInt(maxExpNum) + eint); } else { ret.push_back('0'); ret.append(EXPONENT - e.size(), '0'); ret.append(e, 1, e.size() - 1); } if (adouble < 0) { // Complement mantissa // MAX_DECIMAL_DIGIT - (-mantissa before dot) ret += String::IntToString(MAX_DECIMAL_DIGIT + String::StringToInt(m)); ret.push_back('.'); // Complement each digit in the remainer for (unsigned int index = 0; index < r.size(); ++index) { ret += String::IntToString(MAX_DECIMAL_DIGIT - String::StringToInt(r.substr(index, 1))); } } else { ret += m; ret += '.'; ret += r; } } void ITTable::ConvertToLowerNoWhiteSpace(const string& a, string& ret) { ret.clear(); String::RemoveWhiteSpace(a, ret); String::LowerCase(ret); } Char::eCompareType ITTable::GetCompareType(const vector& colIndices) { // Initially set it to case sensitive type. Char::eCompareType compareType = Char::eCASE_SENSITIVE; // In setting the compare type, only the options of the column // at index 0 are considered. It is assumed that all the rest of // the columns have the same options as the first column. unsigned char opts = _compare_opts[colIndices[0]]; switch ((opts & DT_MASK) >> 4) { case DT_STRING_VAL: if (opts & SC_MASK) { // Case in-sensitive column. compareType = Char::eCASE_INSENSITIVE; } break; default: break; } return(compareType); } void ITTable::UpdateColListOnColInsert(const unsigned int colIndex) { // Updating lists of columns. If a column in the list has column // index >= colIndex then increment it by 1 for (unsigned int i = 0; i < _listsOfColumns.size(); i++) { for (unsigned int j = 0; j < _listsOfColumns[i].size(); j++) { if (_listsOfColumns[i][j] >= colIndex) _listsOfColumns[i][j]++; } } } void ITTable::UpdateColListOnColDelete(const unsigned int colIndex) { // Updating lists of columns. If a column in the list has column // index >= colIndex then decrement it by 1 for (unsigned int i = 0; i < _listsOfColumns.size(); i++) { for (unsigned int j = 0; j < _listsOfColumns[i].size(); j++) { if (_listsOfColumns[i][j] >= colIndex) _listsOfColumns[i][j]--; } } } void ITTable::UpdateIndicesOnCellUpdate(const unsigned int rowIndex, const unsigned int colIndex) { for (unsigned int i = 0; i < _indices.size(); i++) { if (_unique[i] == 1) { // Found key index. Cannot change the table. Throw exception. throw AlreadyExistsException("Attempting to change the table "\ "that has a key search index", "ITTable::UpdateIndicesOnCellUpdate"); } } for (unsigned int i = 0; i < _indices.size(); i++) { if (_unique[i] == 0) { for (unsigned int k = 0; k < _listsOfColumns[i].size(); k++) { if (_listsOfColumns[i][k] == colIndex) { UpdateIndex(i, rowIndex); break; } } } } } void ITTable::FillColumn(const vector& col, const unsigned int colIndex) { if (col.empty()) { return; } FillColumn(colIndex, col.begin(), col.end()); } void ITTable::FillColumn(const unsigned int colIndex, vector::const_iterator colBeg, vector::const_iterator colEnd) { if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in ITTable::FillColumn"); } if (colBeg > colEnd) { // Wrong tuple range. throw out_of_range("Invalid column range in ITTable::FillColumn"); } if (colBeg == colEnd) { return; } vector saveColumn; // VLAD - IMPROVE - if no indices present this is not needed !!! GetColumn(saveColumn, colIndex); unsigned int rowI = 0; for (vector::const_iterator currIter = colBeg; currIter < colEnd; ++currIter, ++rowI) { if (_orient == eCOLUMN_WISE) _ttable(colIndex, rowI) = *currIter; else _ttable(rowI, colIndex) = *currIter; } try { // VLAD - IMPROVE - NO NEED TO GO till GetNumRows(). It is sufficient // to go until colEnd - colBegin!! for (unsigned int rowI = 0; rowI < GetNumRows(); ++rowI) UpdateIndicesOnCellUpdate(rowI, colIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable.FillTuple(colIndex, saveColumn); else _ttable.FillColumn(colIndex, saveColumn); throw; } } void ITTable::AppendToColumn(const unsigned int colIndex, const vector& col) { // VLAD: INDEX CORRUPTION // This is not safe after index/indices is/are created // indices will be corrupted if (colIndex >= _compare_opts.size()) { _compare_opts.insert(_compare_opts.end(), colIndex - _compare_opts.size() + 1, DEFAULT_OPTIONS); } unsigned int numColumns; if (_orient == eCOLUMN_WISE) numColumns = _ttable.GetNumTuples(); else numColumns = _ttable.GetNumColumns(); if (colIndex < numColumns) { unsigned int oldNumRows = GetNumRows(); for (unsigned int colI = 0; colI < col.size(); ++colI) { if (_orient == eCOLUMN_WISE) _ttable.AddColumn(); else _ttable.AddTuple(); } for (unsigned int colI = 0; colI < col.size(); ++colI) { if (_orient == eCOLUMN_WISE) _ttable(colIndex, oldNumRows - 1 + colI) = col[colI]; else _ttable(oldNumRows - 1 + colI, colIndex) = col[colI]; } } else { if (_orient == eCOLUMN_WISE) _ttable.InsertTuple(colIndex, col); else _ttable.InsertColumn(colIndex, col); } for (unsigned int rowI = GetNumRows() - col.size(); rowI < GetNumRows(); ++rowI) { try { InsertEntry(rowI); } catch (AlreadyExistsException) { for (unsigned int delRowI = GetNumRows() - col.size(); delRowI < GetNumRows(); ++delRowI) { if (_orient == eCOLUMN_WISE) _ttable.DeleteColumn(delRowI); else _ttable.DeleteTuple(delRowI); } for (unsigned int delRowI = GetNumRows() - col.size(); delRowI < rowI; ++delRowI) { DeleteEntry(delRowI); } throw; } } } int ITTable::UpdateCell(const string& cell, const unsigned int colIndex, const unsigned int rowIndex) { if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::UpdateCell"); } string saveCell = operator()(rowIndex, colIndex); if (_orient == eCOLUMN_WISE) _ttable(colIndex, rowIndex) = cell; else _ttable(rowIndex, colIndex) = cell; try { UpdateIndicesOnCellUpdate(rowIndex, colIndex); } catch (AlreadyExistsException) { if (_orient == eCOLUMN_WISE) _ttable(colIndex, rowIndex) = saveCell; else _ttable(rowIndex, colIndex) = saveCell; throw; } return NO_TABLE_ERROR; } const string& ITTable::operator()(const unsigned int rowIndex, const unsigned int colIndex) const { if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in ITTable::operator()"); } if (rowIndex >= GetNumRows()) { // Wrong row index. throw out_of_range("Invalid row index in ITTable::operator()"); } if (_orient == eCOLUMN_WISE) return(_ttable(colIndex, rowIndex)); else return(_ttable(rowIndex, colIndex)); } int ITTable::SetFlags(const unsigned char newOpts, const unsigned int colIndex) { if (colIndex >= _compare_opts.size()) { // Wrong column index. throw out_of_range("Invalid column index in ITTable::SetFlags"); } if (newOpts & DT_MASK) { _compare_opts[colIndex] &= 15; _compare_opts[colIndex] |= ((~0) & ( newOpts & DT_MASK )); } if (newOpts & CASE_INSENSE) { _compare_opts[colIndex] |= CASE_INSENSE; } else _compare_opts[colIndex] &= ~CASE_INSENSE; if (newOpts & W_SPACE_INSENSE) _compare_opts[colIndex] |= W_SPACE_INSENSE; else _compare_opts[colIndex] &= ~W_SPACE_INSENSE; ValidateOptions(colIndex); return NO_TABLE_ERROR; } void ITTable::CreateColumn(const unsigned int atColIndex, const vector& col) { CreateColumn(atColIndex, col.begin(), col.end()); } void ITTable::CreateColumn(const unsigned int atColIndex, vector::const_iterator colBeg, vector::const_iterator colEnd) { if (atColIndex > GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in ITTable::CreateColumn"); } if (colBeg > colEnd) { // Wrong tuple range. throw out_of_range("Invalid column range in TTable::CreateColumn"); } unsigned int colSize = colEnd - colBeg; if ((GetNumRows() != 0) && (colSize > GetNumRows())) { // Wrong column index. throw out_of_range("Invalid column size in ITTable::FillColumn"); } if (colSize != 0) { if (_orient == eCOLUMN_WISE) _ttable.InsertTuple(atColIndex, colBeg, colEnd); else _ttable.InsertColumn(atColIndex, colBeg, colEnd); if (atColIndex >= _compare_opts.size()) { _compare_opts.insert(_compare_opts.end(), atColIndex - _compare_opts.size() + 1, DEFAULT_OPTIONS); } else _compare_opts.insert(_compare_opts.begin() + atColIndex, DEFAULT_OPTIONS); if (atColIndex != (GetNumColumns() - 1)) { // If it is an insert, the column indices have to be updated. UpdateColListOnColInsert(atColIndex); } } } void ITTable::VerifyColumnsIndices(const vector& colIndices) { for (unsigned int index = 0; index < colIndices.size(); index++) { if (colIndices[index] >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in "\ " ITTable::VerifyColumnsIndices"); } } } void ITTable::InsertColumn(const unsigned int colIndex, const vector& col) { InsertColumn(colIndex, col.begin(), col.end()); } void ITTable::InsertColumn(const unsigned int colIndex, vector::const_iterator colBeg, vector::const_iterator colEnd) { if (GetNumRows() != 0) { vector newCol(GetNumRows(), string()); CreateColumn(colIndex, newCol); FillColumn(colIndex, colBeg, colEnd); } else { CreateColumn(colIndex, colBeg, colEnd); } #ifdef VLAD_IMPROVE // VLAD. It is better to introduce one data structure to // account for all column info. E.g. we could combine _compare_opts // and _precision to be two fields of a struct. #endif } void ITTable::GetColumn(vector& col, const unsigned int colIndex, const unsigned int indexIndex) { col.clear(); col.reserve(_indices[indexIndex].size()); for (tIndex::iterator pos = _indices[indexIndex].begin(); pos != _indices[indexIndex].end(); ++pos) { col.push_back(operator()(pos->second, colIndex)); } } core-wrapper-v1.005-prod-src/tables/src/TableFile.C0000644007671600274300000006205412231222062022077 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file TableFile.C ** ** \brief Implementation file for Block and TableFile classes. */ #include #include #include "Exceptions.h" #include "GenString.h" #include "TableFile.h" using std::string; using std::vector; using std::make_pair; using std::cout; using std::endl; const string TableFile::_version("V1"); Block::Block(const string& name, Serializer* ser, const eFileMode fileMode, const Char::eCompareType caseSense) : _tables(StringLess(caseSense)), _fileMode(fileMode), _ser(ser) { _name = name; } Block::Block(const Block& block) { _name = block._name; _fileMode = block._fileMode; _ser = block._ser; _tables = block._tables; } Block::~Block() { _name.clear(); _ser = NULL; _tables.clear(); } vector > Block::operator==(Block& inBlock) { vector > diff; vector firstBlockTableNames, secondBlockTableNames; GetTableNames(firstBlockTableNames); inBlock.GetTableNames(secondBlockTableNames); for (unsigned int tableI = 0; tableI < firstBlockTableNames.size(); ++tableI) { if (!inBlock.IsTablePresent(firstBlockTableNames[tableI])) { diff.push_back(make_pair(firstBlockTableNames[tableI], ISTable::eEXTRA)); } else { ISTable* firstBlockTableP = GetTablePtr(firstBlockTableNames[tableI]); ISTable* secondBlockTableP = inBlock.GetTablePtr(firstBlockTableNames\ [tableI]); ISTable::eTableDiff tableDiff = ((*firstBlockTableP) == (*secondBlockTableP)); if (tableDiff != ISTable::eNONE) { diff.push_back(make_pair(firstBlockTableNames[tableI], tableDiff)); } } } for (unsigned int tableI = 0; tableI < secondBlockTableNames.size(); ++tableI) { if (!IsTablePresent(secondBlockTableNames[tableI])) { diff.push_back(make_pair(secondBlockTableNames[tableI], ISTable::eMISSING)); } } return(diff); } ISTable& Block::AddTable(const std::string& name, const Char::eCompareType colCaseSense) { ISTable* isTableP = new ISTable(name, colCaseSense); WriteTable(isTableP); return (*isTableP); } void Block::AddTable(const string& name, const int indexInFile, ISTable* isTableP) { if (name.empty()) { throw EmptyValueException("Empty table name", "Block::AddTable"); } _tables.push_back(name, indexInFile); if (isTableP != NULL) _tables.set(isTableP); } void Block::RenameTable(const string& oldName, const string& newName) { if (_fileMode == READ_MODE) { throw FileModeException("Rename table in read-only block", "Block::RenameTable"); } if (oldName.empty()) { // Empty old table name. throw EmptyValueException("Empty old table name", "Block::RenameTable"); } if (newName.empty()) { // Empty new table name. throw EmptyValueException("Empty new table name", "Block::RenameTable"); } if (IsTablePresent(newName)) { // Table with new name already exists throw AlreadyExistsException("Found table with new name", "Block::RenameTable"); } if (!IsTablePresent(oldName)) { // Table with old name does not exist throw NotFoundException("Table with old name not found", "Block::RenameTable"); } // Indicate that the table has been modified ISTable* isTableP = GetTablePtr(oldName); isTableP->SetModified(true); // Change the name in the container _tables.rename(oldName, newName); } void Block::GetTableNames(vector& names) { names.clear(); for (unsigned int tableI = 0; tableI < _tables.size(); ++tableI) { names.push_back(_tables.get_name(tableI)); } } bool Block::IsTablePresent(const string& name) { if (name.empty()) { return(false); } unsigned int tableIndex = _tables.find(name); if (tableIndex != _tables.size()) { // Found it. return(true); } else { // Not found. return(false); } } ISTable& Block::GetTable(const string& name) { ISTable* isTableP = GetTablePtr(name); if (isTableP == NULL) { throw NotFoundException("Table \"" + name + "\" not found.", "Block::GetTable"); } return (*isTableP); } ISTable* Block::GetTablePtr(const string& name) { // VLAD - IMPROVEMENT // SHOULD WE THROW EXCEPTION NotFoundException rather than returning NULL if (name.empty()) { return(NULL); } unsigned int tableIndex = _tables.find(name); if (tableIndex == _tables.size()) { return(NULL); } return(_GetTablePtr(tableIndex)); } void Block::DeleteTable(const string& name) { if (_fileMode == READ_MODE) { throw FileModeException("Delete table in read-only block", "Block::DeleteTable"); } if (name.empty()) { throw EmptyValueException("Empty table name", "Block::DeleteTable"); } unsigned int tableIndex = _tables.find(name); if (tableIndex == _tables.size()) { throw NotFoundException("Table not found", "Block::DeleteTable"); } ISTable* isTableP = &(_tables[tableIndex]); if (isTableP != NULL) { delete isTableP; } _tables.erase(name); } void Block::WriteTable(ISTable& isTable) { WriteTable(&isTable); } void Block::WriteTable(ISTable* isTableP) { if (_fileMode == READ_MODE) { throw FileModeException("Write table in read-only block", "Block::WriteTable"); } if (isTableP == NULL) { throw EmptyValueException("NULL ISTable pointer", "Block::WriteTable"); } if ((isTableP->GetName()).empty()) { throw EmptyValueException("Empty table name", "Block::WriteTable"); } isTableP->SetModified(true); unsigned int tableIndex = _tables.find(isTableP->GetName()); if (tableIndex != _tables.size()) { // Found it ISTable* currIsTableP = &(_tables[tableIndex]); if (currIsTableP != isTableP) { delete currIsTableP; _tables.set(isTableP); } } else { // Not found. Add new table to the block AddTable(isTableP->GetName(), 0, isTableP); } } void Block::Print() { cout << _name << endl; } ISTable* Block::_GetTablePtr(const unsigned int tableIndex) { if (&(_tables[tableIndex]) != NULL) { // Table is already in memory. Just return the pointer to it. return &(_tables[tableIndex]); } else { // For write or virtual mode, there are no tables on the disk. if ((_fileMode == CREATE_MODE) || (_fileMode == VIRTUAL_MODE)) return(NULL); string name = _tables.get_name(tableIndex); ISTable* isTableP = new ISTable(name); isTableP->SetSerializer(_ser); _tables.set(isTableP); _tables.read(name); return(isTableP); } } TableFile::TableFile(const Char::eCompareType caseSense) : _caseSense(caseSense), _blocks(StringLess(caseSense)) { Init(); } TableFile::TableFile(const eFileMode fileMode, const string& fileName, const Char::eCompareType caseSense) : _caseSense(caseSense), _blocks(StringLess(caseSense)) { Init(); _fileName = fileName; _fileMode = fileMode; Open(fileName, fileMode); } TableFile::~TableFile() { Close(); _fileName.clear(); for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { if (&(_blocks[blockI]._tables[tableI]) != NULL) { delete &(_blocks[blockI]._tables[tableI]); } } delete &(_blocks[blockI]); } _blocks.clear(); } string TableFile::AddBlock(const string& blockName) { string internalBlockName = MakeInternalBlockName(blockName, _blocks.size() + 1); _AddBlock(internalBlockName, _f); return(internalBlockName); } // End of TableFile::AddBlock() bool TableFile::IsBlockPresent(const string& blockName) { if (blockName.empty()) return(false); unsigned int index = _blocks.find(blockName); if (index != _blocks.size()) { // Found it. return(true); } else { // Not found. return(false); } } // End of TableFile::IsBlockPresent() string TableFile::GetFirstBlockName() { try { return(_blocks[0].GetName()); } catch (out_of_range) { throw EmptyContainerException("TableFile empty", "TableFile::GetFirstBlockName"); } #ifdef VLAD_DELETED // VLAD - EXCEPTIONS HERE if (_blocks.empty()) return(string()); return(_blocks[0].GetName()); #endif } // End of TableFile::GetFirstBlockName() void TableFile::GetBlockNames(vector& blockNames) { blockNames.clear(); for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { blockNames.push_back(_blocks[blockI].GetName()); } } string TableFile::RenameBlock(const string& oldBlockName, const string& newBlockName) { // VLAD - Carefully examine all scenarios here. The returned value // may not be correct. if (oldBlockName == newBlockName) return(oldBlockName); if (_blocks.empty()) { // No data blocks. throw EmptyContainerException("No data blocks in table file", "TableFile::RenameBlock"); } unsigned int blockIndex = _blocks.find(oldBlockName); if (blockIndex == _blocks.size()) { // Block not found. throw NotFoundException("Block not found", "TableFile::RenameBlock"); } string internalBlockName = MakeInternalBlockName(newBlockName, blockIndex); _blocks.rename(oldBlockName, internalBlockName); return(internalBlockName); } // End of TableFile::RenameBlock() Block& TableFile::GetBlock(const string& blockName) { return(_blocks[blockName]); } // End of TableFile::GetBlock() void TableFile::Flush() { if ((_fileMode == READ_MODE) || (_fileMode == VIRTUAL_MODE)) { throw FileModeException("Flush table file in inappropriate block mode", "TableFile::Flush"); } // Write all modified tables for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { if (&(_blocks[blockI]._tables[tableI]) == NULL) { continue; } if (_blocks[blockI]._tables[tableI].GetModified()) { _blocks[blockI]._tables[tableI].SetSerializer(_f); _blocks[blockI]._tables.write(_blocks[blockI].\ _tables[tableI].GetName()); _blocks[blockI]._tables[tableI].SetModified(false); } } } vector tableLocs; pair indices; string name; for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { name = _blocks[blockI]._tables.get_name(tableI); indices = _blocks[blockI]._tables.get_indices(name); tableLocs.push_back(indices.second); } } _WriteFileIndex(_f, tableLocs); tableLocs.clear(); } // End of TableFile::Flush() void TableFile::Serialize(const string& fileName) { // Do we need to check if this is the same as attached file if (fileName == _fileName) { Flush(); return; } if (fileName.empty()) { throw EmptyValueException("Empty file name", "TableFile::Serialize"); } Serializer* ser = new Serializer(fileName, CREATE_MODE); // Read in all the missing tables in memory for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { if (&(_blocks[blockI]._tables[tableI]) == NULL) { _GetTablePtr(blockI, tableI); } } } // Write all the tables. Do not touch the flag, since this // flag is only related to the attached binary file and not // the new one. vector tableLocs; int loc; for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { _blocks[blockI]._tables[tableI].SetSerializer(ser); loc = _blocks[blockI]._tables.write(_blocks[blockI].\ _tables[tableI].GetName()); tableLocs.push_back(loc); } } _WriteFileIndex(ser, tableLocs); tableLocs.clear(); delete ser; } // End of TableFile::Serialize() void TableFile::Close() { if (_fileMode == NO_MODE) { // Already closed. return; } if (_fileMode == VIRTUAL_MODE) { _fileMode = NO_MODE; return; } if (_fileMode != READ_MODE) { Flush(); } if (_f != NULL) { delete _f; _f = NULL; } _fileMode = NO_MODE; } void TableFile::PrintHeaderInfo() { cout << "++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"\ "++++++++++++++++++++++++++" << endl; cout << "TableFile::PrintHeaderInfo*TableFile::PrintHeaderInfo*"\ "TableFile::PrintHeaderInfo" << endl; cout << "File name: " << _fileName << endl; cout << "File mode: " << _fileMode << endl; cout << "numBlocks = " << _blocks.size() << endl; cout << "numTables = " << GetTotalNumTables() << endl; for (unsigned int i = 0; i < _blocks.size(); i++) { cout << "++++++++++++++++++++++++++++++++++++++++++++++++++++++"\ "+++++++++++++++++" << endl; cout << "Block [" << i << "] " << _blocks[i].GetName() << endl; } for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int i = 0; i < _blocks[blockI]._tables.size(); i++) { cout << "++++++++++++++++++++++++++++++++++++++++++++++++++++++"\ "+++++++++++++++++" << endl; cout << "Table [" << i << "] " << endl; cout << "block = " << _blocks[blockI].GetName() << endl; cout << "name = " << _blocks[blockI]._tables[i].GetName() << endl; cout << "indexInMemory = " << i << endl; } } cout << "TableFile::PrintHeaderInfo*TableFile::PrintHeaderInfo*"\ "TableFile::PrintHeaderInfo" << endl; cout << "eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+eod+"\ "eod+eod+eod+eod+eod+eod" << endl; } void TableFile::_SetStatusInd(const string& blockName) { string::size_type hashSymbolIndex = blockName.find('#'); if (hashSymbolIndex != string::npos) { // Found a block with a hash symbol in its name if (hashSymbolIndex > 1) { // Set the flag that duplicate blocks are found _statusInd |= eDUPLICATE_BLOCKS; } // More than a space symbol prior to a hash else { // Set the flag that empty block name is found _statusInd |= eUNNAMED_BLOCKS; } // Only a space symbol prior to a hash } } void TableFile::_AddBlock(const string& blockName, Serializer* ser) { Block* blockP = new Block(blockName, ser, _fileMode, _caseSense); _blocks.push_back(blockP); } // End of TableFile::_AddBlock() // VLAD - FIX THIS TO USE UInt32 and fix Serializer API correspondingly void TableFile::_GetNumTablesInBlocks(vector& numTablesInBlocks) { numTablesInBlocks.clear(); for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { numTablesInBlocks.push_back(_blocks[blockI]._tables.size()); } } ISTable* TableFile::_GetTablePtr(const unsigned int blockIndex, const unsigned int tableIndex) { if (&(_blocks[blockIndex]._tables[tableIndex]) != NULL) { // Table is already in memory. Just return the pointer to it. return &(_blocks[blockIndex]._tables[tableIndex]); } else { // For write or virtual mode, there are no tables on the disk. if ((_fileMode == CREATE_MODE) || (_fileMode == VIRTUAL_MODE)) return(NULL); string name = _blocks[blockIndex]._tables.get_name(tableIndex); ISTable* tableP = new ISTable(name); tableP->SetSerializer(_f); _blocks[blockIndex]._tables.set(tableP); _blocks[blockIndex]._tables.read(name); return(tableP); } } void TableFile::_GetAllTables() { for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { _GetTablePtr(blockI, tableI); } } } unsigned int TableFile::GetTotalNumTables() { unsigned int totalNumTables = 0; for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { totalNumTables += _blocks[blockI]._tables.size(); } return(totalNumTables); } void TableFile::GetTableNames(vector& tableNames) { // This method gets all the table names in all blocks. It may have // duplicate table names if tables with the same name are present in // multiple blocks. tableNames.clear(); for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { tableNames.push_back(_blocks[blockI]._tables.get_name(tableI)); } } } void TableFile::GetTablesIndices(vector& tablesIndices) { tablesIndices.clear(); for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { tablesIndices.push_back(tableI); } } } void TableFile::GetSortedTablesIndices(vector& tablesIndices) { tablesIndices.clear(); vector partIndices; for (unsigned int blockI = 0; blockI < _blocks.size(); ++blockI) { _blocks[blockI]._tables.get_sorted_indices(partIndices); tablesIndices.insert(tablesIndices.end(), partIndices.begin(), partIndices.end()); } } void TableFile::_ReadFileIndex() { unsigned int where = _f->GetNumDataIndices() - 1; string version; _f->ReadString(version, where); if (version == _version) { _ReadFileIndexVersion1(); } else { _ReadFileIndexVersion0(); } } void TableFile::_ReadFileIndexVersion1() { unsigned int where = _f->GetNumDataIndices(); if (where < 5) { throw FileException("Read file header size is inconsistent", "TableFile::_ReadFileIndexVersion1"); } where -= 5; vector blockNames; _f->ReadStrings(blockNames, where); ++where; vector numTablesInBlocks; _f->ReadUInt32s(numTablesInBlocks, where); ++where; vector tableNames; _f->ReadStrings(tableNames, where); ++where; vector locs; _f->ReadUInt32s(locs, where); ++where; for (unsigned int blockI = 0, tableI = 0; blockI < blockNames.size(); ++blockI) { _AddBlock(blockNames[blockI], _f); _SetStatusInd(blockNames[blockI]); for (unsigned int tableNumI = 0; tableNumI < (unsigned int)numTablesInBlocks[blockI]; ++tableNumI, ++tableI) { _blocks[blockI].AddTable(tableNames[tableI], locs[tableI]); } } // For all blocks } void TableFile::_ReadFileIndexVersion0() { unsigned int i, numTables = 0, numBlocks = 0; unsigned int where = _f->GetNumDataIndices(); if (where < 7) { throw FileException("Read file header size is inconsistent", "TableFile::_ReadFileIndexVersion0"); } where -= 7; vector tableIds; _f->ReadStrings(tableIds, where); numTables = tableIds.size(); vector tableNames; _f->ReadStrings(tableNames, where + 1); numTables = tableNames.size(); vector tableBlockNames; _f->ReadStrings(tableBlockNames, where + 2); numTables = tableBlockNames.size(); vector blockNames; _f->ReadStrings(blockNames, where + 3); numBlocks = blockNames.size(); vector tOrder2; _f->ReadUInt32s(tOrder2, where + 4); vector bOrder2; _f->ReadUInt32s(bOrder2, where + 5); vector locs; _f->ReadUInt32s(locs, where + 6); if (bOrder2.empty()) { for (i = 0; i < numBlocks; i++) { _AddBlock(blockNames[i], _f); _SetStatusInd(blockNames[i]); } } else { int* bOrder = new int[numBlocks]; for (i = 0; i < numBlocks; i++) { bOrder[bOrder2[i]] = i; } for (i = 0; i < numBlocks; i++) { _AddBlock(blockNames[bOrder[i]], _f); _SetStatusInd(blockNames[bOrder[i]]); } if (bOrder) delete[] bOrder; bOrder = NULL; } if (tOrder2.empty()) { for (i = 0; i < numTables; i++) { /* Find block index from table Id. */ unsigned int blockIndex = GetBlockIndexFromTableId(tableIds[i]); /* Find table name from table Id. */ string tableName = GetTableNameFromTableId(tableIds[i]); _blocks[blockIndex].AddTable(tableName, locs[i]); } } else { int* tOrder = new int[numTables]; for (i = 0; i < numTables; i++) { tOrder[tOrder2[i]]=i; } for (i = 0; i < numTables; i++) { /* Find block index from table Id. */ unsigned int blockIndex = GetBlockIndexFromTableId(tableIds[i]); /* Find table name from table Id. */ string tableName = GetTableNameFromTableId(tableIds[tOrder[i]]); _blocks[blockIndex].AddTable(tableName, locs[tOrder[i]]); } if (tOrder) delete[] tOrder; tOrder = NULL; } } void TableFile::_WriteFileIndex(Serializer* ser, const vector& tableLocs) { if (ser == NULL) { throw EmptyValueException("NULL ser pointer", "TableFile::_WriteFileIndex"); } vector blockNames; GetBlockNames(blockNames); vector numTablesInBlocks; _GetNumTablesInBlocks(numTablesInBlocks); vector tableNames; GetTableNames(tableNames); ser->WriteStrings(blockNames); ser->WriteUInt32s(numTablesInBlocks); ser->WriteStrings(tableNames); ser->WriteUInt32s(tableLocs); ser->WriteString(_version); } void TableFile::Init() { _fileMode = VIRTUAL_MODE; _statusInd = eCLEAR_STATUS; _f = NULL; } void TableFile::Open(const string& fileName, const eFileMode fileMode) { if (_fileMode == VIRTUAL_MODE) { // No file is to be open in virtual mode. In virtual mode // file will never be opened. return; } _f = new Serializer(fileName, fileMode); if (_fileMode != CREATE_MODE) _ReadFileIndex(); } unsigned int TableFile::GetBlockIndexFromTableId(const string& tableId) { string::size_type firstUnderscoreIndex = tableId.find('_'); string::size_type secondUnderscoreIndex = tableId.find('_', firstUnderscoreIndex + 1); unsigned int ret = String::StringToInt(tableId.substr( firstUnderscoreIndex + 1, secondUnderscoreIndex - 1)); return(ret); } string TableFile::GetTableNameFromTableId(const string& tableId) { string::size_type firstUnderscoreIndex = tableId.find('_'); string::size_type secondUnderscoreIndex = tableId.find('_', firstUnderscoreIndex + 1); return tableId.substr(secondUnderscoreIndex + 1, tableId.size() - 1 - secondUnderscoreIndex); } string TableFile::MakeInternalBlockName(const string& blockName, const unsigned int blockIndex) { if (blockName.empty()) { // Set the flag that empty block name is found _statusInd |= eUNNAMED_BLOCKS; } string internalBlockName = blockName; if (blockName.empty() || IsBlockPresent(blockName)) { // This is either a nameless block or a block that is already present. // Set the flag that duplicate blocks are found if ((blockName.empty() && (_blocks.size() > 1)) || IsBlockPresent(blockName)) { _statusInd |= eDUPLICATE_BLOCKS; } // Create a new block name. internalBlockName += " # "; internalBlockName += String::IntToString(blockIndex); } return(internalBlockName); } core-wrapper-v1.005-prod-src/tables/src/TTable.C0000644007671600274300000003611512231222062021422 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file TTable.C ** ** \brief Implementation file for TTable class. */ #include #include #include #include #include #include "Exceptions.h" #include "GenString.h" #include "TTable.h" using std::out_of_range; using std::copy; using std::string; using std::vector; using std::ostream; using std::setw; using std::endl; TTable::TTable() : _numCols(0) #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE , _numDelCols(0) #endif { } TTable::TTable(const TTable& inTable) { _numCols = inTable._numCols; // This statement only copies pointer addresses and not the tuple // vectors referenced by those pointers. _tuples = inTable._tuples; // Here, tuple vectors themselves are copied and previously set // pointers are properly initialized. for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { _tuples[tupleI] = new vector(*(inTable._tuples[tupleI])); } #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE _delColMap = inTable._delColMap; _numDelCols = inTable._numDelCols; #endif } TTable::~TTable() { Clear(); } TTable& TTable::operator=(const TTable& inTable) { if (this != &inTable) { Clear(); _numCols = inTable._numCols; // This statement only copies pointer addresses and not the tuple // vectors referenced by those pointers. _tuples = inTable._tuples; // Here, tuple vectors themselves are copied and previously set // pointers are properly initialized. for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { _tuples[tupleI] = new vector(*(inTable._tuples[tupleI])); } } #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE _delColMap = inTable._delColMap; _numDelCols = inTable._numDelCols; #endif return(*this); } void TTable::Clear() { if (!_tuples.empty()) { for (unsigned int tupleI = 0; tupleI < _tuples.size(); tupleI++) { _tuples[tupleI]->clear(); delete _tuples[tupleI]; } _tuples.clear(); } _numCols = 0; #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE _delColMap.clear(); _numDelCols = 0; #endif } unsigned int TTable::AddTuple(const vector& tuple) { InsertTuple(_tuples.size(), tuple); return(_tuples.size()); } void TTable::InsertTuple(const unsigned int tupleIndex, const vector& tuple) { InsertTuple(tupleIndex, tuple.begin(), tuple.end()); } void TTable::InsertTuple(const unsigned int tupleIndex, vector::const_iterator tupleBeg, vector::const_iterator tupleEnd) { if (tupleIndex > _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::InsertTuple"); } if (tupleBeg > tupleEnd) { // Wrong tuple range. throw out_of_range("Invalid tuple range in TTable::InsertTuple"); } unsigned int tupleSize = tupleEnd - tupleBeg; if ((GetNumColumns() != 0) && (tupleSize > GetNumColumns())) { // Wrong tuple index. throw out_of_range("Invalid tuple size in TTable::InsertTuple"); } if ((tupleSize != 0) && (tupleIndex != 0) && (_tuples[tupleIndex - 1]->empty())) { // Previous tuple empty. Cannot insert, since rectangularity will be // violated. throw out_of_range("Previous tuple empty TTable::InsertTuple"); } if (_numCols == 0) { // For empty table, new tuple defines the initial number of columns. _numCols = tupleSize; #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE EnlargeColMap(_numCols); #endif } _tuples.insert(_tuples.begin() + tupleIndex, new vector); if (_tuples[tupleIndex]->empty()) { // If table tuple empty, insert empty cells. _tuples[tupleIndex]->insert(_tuples[tupleIndex]->begin(), _numCols, string()); } copy(tupleBeg, tupleEnd, _tuples[tupleIndex]->begin()); } void TTable::FillTuple(const unsigned int tupleIndex, const vector& tuple, const unsigned int fromColIndex) { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::FillTuple"); } if (tuple.empty()) { return; } if (fromColIndex > GetNumColumns()) { // Wrong from column index. throw out_of_range("Invalid from column index in TTable::FillTuple"); } if ((GetNumColumns() != 0) && (tuple.size() > GetNumColumns() - fromColIndex)) { // Wrong tuple index. throw out_of_range("Invalid tuple size in TTable::FillTuple"); } copy(tuple.begin(), tuple.end(), _tuples[tupleIndex]->begin() + IntColIndex(fromColIndex)); } void TTable::GetTuple(vector& tuple, const unsigned int tupleIndex, const unsigned int fromColIndex, unsigned int toColIndex) { tuple.clear(); if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::GetTuple"); } for (unsigned int colI = fromColIndex; colI < toColIndex; ++colI) { tuple.push_back(operator()(tupleIndex, colI)); } } const vector& TTable::GetTuple(const unsigned int tupleIndex) { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::GetTuple"); } return(*(_tuples[tupleIndex])); } void TTable::ClearTuple(const unsigned int tupleIndex) { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::ClearTuple"); } for (unsigned int colI = 0; colI < _tuples[tupleIndex]->size(); ++colI) { (*_tuples[tupleIndex])[colI].clear(); } } void TTable::DeleteTuple(const unsigned int tupleIndex) { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::DeleteTuple"); } _tuples[tupleIndex]->clear(); delete _tuples[tupleIndex]; _tuples.erase(_tuples.begin() + tupleIndex); if (_tuples.empty()) { #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE ReduceColMap(_numCols); #endif _numCols = 0; } } unsigned int TTable::AddColumn(const vector& col) { return(InsertColumn(GetNumColumns(), col)); } unsigned int TTable::InsertColumn(const unsigned int atColIndex, const vector& col) { InsertColumn(atColIndex, col.begin(), col.end()); return(GetNumColumns()); } void TTable::InsertColumn(const unsigned int atColIndex, vector::const_iterator colBeg, vector::const_iterator colEnd) { if (atColIndex > GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::InsertColumn"); } if (colBeg > colEnd) { // Wrong tuple range. throw out_of_range("Invalid column range in TTable::InsertColumn"); } unsigned int colSize = colEnd - colBeg; if (colSize == 0) { throw EmptyValueException("Empty column", "TTable::InsertColumn"); } if ((!_tuples.empty()) && (colSize > _tuples.size())) { throw out_of_range("Invalid column size in TTable::InsertColumn"); } if ((GetNumColumns() == 0) && (colSize > _tuples.size())) { unsigned int numTuples = colSize - _tuples.size(); for (unsigned int tupleI = 0; tupleI < numTuples; ++tupleI) { _tuples.push_back(new vector); } } #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE if (_numDelCols != 0) { UnMarkColDeleted(atColIndex); if (colSize == 0) ClearColumn(atColIndex); } else { EnlargeColMap(1); #endif _numCols++; unsigned int intRowIndex = IntColIndex(atColIndex); for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { _tuples[tupleI]->insert(_tuples[tupleI]->begin() + intRowIndex, 1, string()); } #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE } #endif FillColumn(atColIndex, colBeg, colEnd); } void TTable::FillColumn(const unsigned int colIndex, const vector& col, const unsigned int fromTupleIndex) { FillColumn(colIndex, col.begin(), col.end(), fromTupleIndex); } void TTable::FillColumn(const unsigned int colIndex, vector::const_iterator colBeg, vector::const_iterator colEnd, const unsigned int fromTupleIndex) { if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::FillColumn"); } if (colBeg > colEnd) { // Wrong tuple range. throw out_of_range("Invalid column range in TTable::FillColumn"); } if (fromTupleIndex >= _tuples.size()) { // Wrong tuple range. throw out_of_range("Invalid from tuple index in TTable::FillColumn"); } unsigned int colSize = colEnd - colBeg; if (colSize == 0) { return; } if (colSize > (_tuples.size() - fromTupleIndex)) { throw out_of_range("Invalid column size in TTable::FillColumn"); } unsigned int intRowIndex = IntColIndex(colIndex); unsigned int tupleI = 0; for (vector::const_iterator currIter = colBeg; currIter < colEnd; ++currIter, ++tupleI) { (*_tuples[fromTupleIndex + tupleI])[intRowIndex] = *currIter; } } void TTable::ClearColumn(const unsigned int colIndex) { if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::ClearColumn"); } unsigned int intRowIndex = IntColIndex(colIndex); for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { (*_tuples[tupleI])[intRowIndex].clear(); } } void TTable::DeleteColumn(const unsigned int colIndex) { if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::DeleteColumn"); } #ifdef TTABLE_COLUMN_DELETE_AS_REMOVE for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { _tuples[tupleI]->erase(_tuples[tupleI]->begin() + colIndex); } #endif #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE MarkColDeleted(colIndex); #else _numCols--; #endif } ostream& operator<<(ostream& out, const TTable& tTable) { for (unsigned int colI = 0; colI < tTable.GetNumColumns(); ++colI) { for (unsigned int tupleI = 0; tupleI < tTable.GetNumTuples(); ++tupleI) { out << setw(10) << tTable(tupleI, colI) << " "; } out << endl; } return(out); } void TTable::GetColumn(vector& col, const unsigned int colIndex, const unsigned int fromTupleIndex, unsigned int toTupleIndex) { col.clear(); if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::GetColumn"); } if (fromTupleIndex >= toTupleIndex) { // To index less than from index. throw out_of_range("Invalid tuple index range in TTable::GetColumn"); } if (fromTupleIndex >= _tuples.size()) { // Wrong from tuple index. throw out_of_range("Invalid from tuple index in TTable::GetColumn"); } if (toTupleIndex > _tuples.size()) { // Wrong to tuple index. throw out_of_range("Invalid to tuple index in TTable::GetColumn"); } // toTupleIndex is inclusive, so one more spot for it needs to be reserved col.reserve(toTupleIndex - fromTupleIndex); unsigned int intRowIndex = IntColIndex(colIndex); for (unsigned int tupleI = fromTupleIndex; tupleI < toTupleIndex; tupleI++) { col.push_back((*_tuples[tupleI])[intRowIndex]); } } string& TTable::operator()(const unsigned int tupleIndex, const unsigned int colIndex) { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::UpdateCell"); } if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::UpdateCell"); } return((*_tuples[tupleIndex])[IntColIndex(colIndex)]); } const string& TTable::operator()(const unsigned int tupleIndex, const unsigned int colIndex) const { if (tupleIndex >= _tuples.size()) { // Wrong tuple index. throw out_of_range("Invalid tuple index in TTable::GetCell"); } if (colIndex >= GetNumColumns()) { // Wrong column index. throw out_of_range("Invalid column index in TTable::GetCell"); } return((*_tuples[tupleIndex])[IntColIndex(colIndex)]); } int TTable::Write(Serializer* ser, unsigned int& size) { // Write the number of columns // VLAD - THIS MAY NOT BE NECESSARY, SINCE IT CAN BE OBTAINED FROM // COLUMN LENGTH UInt32 firstIndex = ser->WriteUInt32(GetNumColumns()); // Write the number of tuples UInt32 currIndex = ser->WriteUInt32(_tuples.size()); // Write the cells vector tupleToWrite; for (unsigned int tupleI = 0; tupleI < _tuples.size(); ++tupleI) { for (unsigned int colI = 0; colI < GetNumColumns(); ++colI) { tupleToWrite.push_back(operator()(tupleI, colI)); } currIndex = ser->WriteStrings(tupleToWrite); tupleToWrite.clear(); } size = currIndex - firstIndex + 1; return (firstIndex); } int TTable::Read(UInt32 index, Serializer* ser) { // unsigned int numCols = ser->ReadUInt32(index); // This is not used and is not read, only skipped index++; unsigned int numTuples = ser->ReadUInt32(index); index++; for (unsigned int tupleI = 0; tupleI < numTuples; ++tupleI) { vector tmpTuple; ser->ReadStrings(tmpTuple, index); index++; InsertTuple(tupleI, tmpTuple); } return(index); } #ifndef TTABLE_COLUMN_DELETE_AS_REMOVE void TTable::EnlargeColMap(const unsigned int numCols) { unsigned int firstIndex = _delColMap.size(); for (unsigned int colI = firstIndex; colI < (firstIndex + numCols); colI++) { _delColMap.push_back(colI); } } void TTable::ReduceColMap(const unsigned int numCols) { _delColMap.erase(_delColMap.end() - numCols, _delColMap.end()); } void TTable::MarkColDeleted(const unsigned int colIndex) { unsigned int saveRowIndex = _delColMap[colIndex]; unsigned int index; for (index = colIndex; index < (_numCols - 1); index++) { _delColMap[index] = _delColMap[index + 1]; } _delColMap[index] = saveRowIndex; ++_numDelCols; } void TTable::UnMarkColDeleted(const unsigned int colIndex) { unsigned int availRowIndex = _delColMap[_numCols - 1]; unsigned int index; for (index = _numCols - 1; index > colIndex; --index) { _delColMap[index] = _delColMap[index - 1]; } _delColMap[index] = availRowIndex; --_numDelCols; } #endif core-wrapper-v1.005-prod-src/tables/obj/0000755007671600274300000000000012231222116020120 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/tables/.project0000644007671600274300000000411412231222062021015 0ustar vladimirrcsbdev tables-v8.0 common-v4.5 org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.buildLocation ${workspace_loc:/tables-v8.0/Release} org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.make.core.enableCleanBuild true org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.append_environment true ?name? org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder org.eclipse.cdt.core.ccnature org.eclipse.cdt.managedbuilder.core.ScannerConfigNature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.core.cnature core-wrapper-v1.005-prod-src/tables/SConscript0000644007671600274300000000202012231222062021352 0ustar vladimirrcsbdev# # SConscript for tables-v8.0 # Updated: Aug 16, 2006 - Jdw # # Mar 30, 2011 - jdw clone environment ## Import('env') env=env.Clone() # if (len(env.subst('$MYDEBUG')) > 0): dict = env.Dictionary() for k,v in dict.items(): print k, " = ", str(v) # libName = 'tables' libSrcList =['src/ISTable.C', 'src/ITTable.C', 'src/TTable.C', 'src/TableFile.C'] libObjList = [s.replace('.C','.o') for s in libSrcList] # libIncList =['include/ISTable.h', 'include/TTable.h', 'include/ITTable.h', 'include/TableError.h', 'include/TableFile.h'] myLib=env.Library(libName,libSrcList) # # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-include','install-obj','install-lib') # core-wrapper-v1.005-prod-src/tables/Makefile0000644007671600274300000000703312231222062021011 0ustar vladimirrcsbdev# # CIF-TABLE-OBJ module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries COMMON_LIB = $(M_LIB_DIR)/common.a ALL_DEP_LIBS = $(COMMON_LIB) # Module libraries MOD_LIB = tables.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_FILES = TTable.ext \ ITTable.ext \ ISTable.ext \ TableFile.ext # Source files. Replace ".ext" with ".C" SRC_FILES = ${BASE_FILES:.ext=.C} # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_FILES:.ext=.h} EXTRA_HEADER_FILES = TableError.h HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/regex/0000755007671600274300000000000012231222123017204 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/include/0000755007671600274300000000000012231222116020631 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/include/regex.h0000644007671600274300000000354312231222063022122 0ustar vladimirrcsbdev#ifndef _REGEX_H_ #define _REGEX_H_ /* never again */ #include /* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === regex2.h === */ typedef off_t regoff_t; typedef struct { int re_magic; size_t re_nsub; /* number of parenthesized subexpressions */ const char *re_endp; /* end pointer for REG_PEND */ struct re_guts *re_g; /* none of your business :-) */ } regex_t; typedef struct { regoff_t rm_so; /* start of match */ regoff_t rm_eo; /* end of match */ } regmatch_t; /* === regcomp.c === */ extern int rcsb_regcomp(regex_t *, const char *, int); #define REG_BASIC 0000 #define REG_EXTENDED 0001 #define REG_ICASE 0002 #define REG_NOSUB 0004 #define REG_NEWLINE 0010 #define REG_NOSPEC 0020 #define REG_PEND 0040 #define REG_DUMP 0200 /* === regerror.c === */ #define REG_OKAY 0 #define REG_NOMATCH 1 #define REG_BADPAT 2 #define REG_ECOLLATE 3 #define REG_ECTYPE 4 #define REG_EESCAPE 5 #define REG_ESUBREG 6 #define REG_EBRACK 7 #define REG_EPAREN 8 #define REG_EBRACE 9 #define REG_BADBR 10 #define REG_ERANGE 11 #define REG_ESPACE 12 #define REG_BADRPT 13 #define REG_EMPTY 14 #define REG_ASSERT 15 #define REG_INVARG 16 #define REG_ATOI 255 /* convert name to number (!) */ #define REG_ITOA 0400 /* convert number to name (!) */ extern size_t regerror(int, const regex_t *, char *, size_t); /* === regexec.c === */ extern int rcsb_regexec(const regex_t *, const char *, size_t, regmatch_t [], int); #define REG_NOTBOL 00001 #define REG_NOTEOL 00002 #define REG_STARTEND 00004 #define REG_TRACE 00400 /* tracing of execution */ #define REG_LARGE 01000 /* force large representation */ #define REG_BACKR 02000 /* force use of backref code */ /* === regfree.c === */ extern void rcsb_regfree(regex_t *); #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ #endif core-wrapper-v1.005-prod-src/regex/include/regex2.h0000644007671600274300000001236512231222063022206 0ustar vladimirrcsbdev/* * First, the stuff that ends up in the outside-world include file = typedef off_t regoff_t; = typedef struct { = int re_magic; = size_t re_nsub; // number of parenthesized subexpressions = const char *re_endp; // end pointer for REG_PEND = struct re_guts *re_g; // none of your business :-) = } regex_t; = typedef struct { = regoff_t rm_so; // start of match = regoff_t rm_eo; // end of match = } regmatch_t; */ /* * internals of regex_t */ #define MAGIC1 ((('r'^0200)<<8) | 'e') /* * The internal representation is a *strip*, a sequence of * operators ending with an endmarker. (Some terminology etc. is a * historical relic of earlier versions which used multiple strips.) * Certain oddities in the representation are there to permit running * the machinery backwards; in particular, any deviation from sequential * flow must be marked at both its source and its destination. Some * fine points: * * - OPLUS_ and O_PLUS are *inside* the loop they create. * - OQUEST_ and O_QUEST are *outside* the bypass they create. * - OCH_ and O_CH are *outside* the multi-way branch they create, while * OOR1 and OOR2 are respectively the end and the beginning of one of * the branches. Note that there is an implicit OOR2 following OCH_ * and an implicit OOR1 preceding O_CH. * * In state representations, an operator's bit is on to signify a state * immediately *preceding* "execution" of that operator. */ typedef long sop; /* strip operator */ typedef long sopno; #define OPRMASK 0x7c000000 #define OPDMASK 0x03ffffff #define OPSHIFT (26) #define OP(n) ((n)&OPRMASK) #define OPND(n) ((n)&OPDMASK) #define SOP(op, opnd) ((op)|(opnd)) /* operators meaning operand */ /* (back, fwd are offsets) */ #define OEND (1< uch [csetsize] */ uch mask; /* bit within array */ uch hash; /* hash code */ size_t smultis; char *multis; /* -> char[smulti] ab\0cd\0ef\0\0 */ } cset; /* note that CHadd and CHsub are unsafe, and CHIN doesn't yield 0/1 */ #define CHadd(cs, c) ((cs)->ptr[(uch)(c)] |= (cs)->mask, (cs)->hash += (c)) #define CHsub(cs, c) ((cs)->ptr[(uch)(c)] &= ~(cs)->mask, (cs)->hash -= (c)) #define CHIN(cs, c) ((cs)->ptr[(uch)(c)] & (cs)->mask) #define MCadd(p, cs, cp) mcadd(p, cs, cp) /* regcomp() internal fns */ #define MCsub(p, cs, cp) mcsub(p, cs, cp) #define MCin(p, cs, cp) mcin(p, cs, cp) /* stuff for character categories */ typedef unsigned char cat_t; /* * main compiled-expression structure */ struct re_guts { int magic; # define MAGIC2 ((('R'^0200)<<8)|'E') sop *strip; /* malloced area for strip */ int csetsize; /* number of bits in a cset vector */ int ncsets; /* number of csets in use */ cset *sets; /* -> cset [ncsets] */ uch *setbits; /* -> uch[csetsize][ncsets/CHAR_BIT] */ int cflags; /* copy of regcomp() cflags argument */ sopno nstates; /* = number of sops */ sopno firststate; /* the initial OEND (normally 0) */ sopno laststate; /* the final OEND */ int iflags; /* internal flags */ # define USEBOL 01 /* used ^ */ # define USEEOL 02 /* used $ */ # define BAD 04 /* something wrong */ int nbol; /* number of ^ used */ int neol; /* number of $ used */ int ncategories; /* how many character categories */ cat_t *categories; /* ->catspace[-CHAR_MIN] */ char *must; /* match must contain this string */ int mlen; /* length of must */ size_t nsub; /* copy of re_nsub */ int backrefs; /* does it use back references? */ sopno nplus; /* how deep does it nest +s? */ /* catspace must be last */ cat_t catspace[1]; /* actually [NC] */ }; /* misc utilities */ #define OUT (CHAR_MAX+1) /* a non-character value */ #define ISWORD(c) (isalnum(c) || (c) == '_') core-wrapper-v1.005-prod-src/regex/include/main.ih0000644007671600274300000000076412231222063022107 0ustar vladimirrcsbdev/* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === main.c === */ void regress(FILE *in); void try(char *f0, char *f1, char *f2, char *f3, char *f4, int opts); int options(int type, char *s); int opt(int c, char *s); void fixstr(register char *p); char *check(char *str, regmatch_t sub, char *should); static char *eprint(int err); static int efind(char *name); #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ core-wrapper-v1.005-prod-src/regex/include/engine.ih0000644007671600274300000000254312231222063022425 0ustar vladimirrcsbdev/* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === engine.c === */ static int matcher(register struct re_guts *g, const char *string, size_t nmatch, regmatch_t pmatch[], int eflags); static char *dissect(register struct match *m, char *start, char *stop, sopno startst, sopno stopst); static char *backref(register struct match *m, char *start, char *stop, sopno startst, sopno stopst, sopno lev); static char *fast(register struct match *m, char *start, char *stop, sopno startst, sopno stopst); static char *slow(register struct match *m, char *start, char *stop, sopno startst, sopno stopst); static states step(register struct re_guts *g, sopno start, sopno stop, register states bef, int ch, register states aft); #define BOL (OUT+1) #define EOL (BOL+1) #define BOLEOL (BOL+2) #define NOTHING (BOL+3) #define BOW (BOL+4) #define EOW (BOL+5) #define CODEMAX (BOL+5) /* highest code used */ #define NONCHAR(c) ((c) > CHAR_MAX) #define NNONCHAR (CODEMAX-CHAR_MAX) #ifdef REDEBUG static void print(struct match *m, char *caption, states st, int ch, FILE *d); #endif #ifdef REDEBUG static void at(struct match *m, char *title, char *start, char *stop, sopno startst, sopno stopst); #endif #ifdef REDEBUG static char *pchar(int ch); #endif #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ core-wrapper-v1.005-prod-src/regex/include/debug.ih0000644007671600274300000000051112231222063022237 0ustar vladimirrcsbdev/* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === debug.c === */ void regprint(regex_t *r, FILE *d); static void s_print(register struct re_guts *g, FILE *d); static char *regchar(int ch); #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ core-wrapper-v1.005-prod-src/regex/include/regerror.ih0000644007671600274300000000041312231222063023001 0ustar vladimirrcsbdev/* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === regerror.c === */ static char *regatoi(const regex_t *preg, char *localbuf); #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ core-wrapper-v1.005-prod-src/regex/include/utils.h0000644007671600274300000000076412231222063022152 0ustar vladimirrcsbdev/* utility definitions */ #ifdef _POSIX2_RE_DUP_MAX #define DUPMAX _POSIX2_RE_DUP_MAX #else #define DUPMAX 255 #endif #define INFINITY (DUPMAX + 1) #define NC (CHAR_MAX - CHAR_MIN + 1) typedef unsigned char uch; /* switch off assertions (if not already off) if no REDEBUG */ #ifndef REDEBUG #ifndef NDEBUG #define NDEBUG /* no assertions please */ #endif #endif #include /* for old systems with bcopy() but no memmove() */ #ifdef USEBCOPY #define memmove(d, s, c) bcopy(s, d, c) #endif core-wrapper-v1.005-prod-src/regex/include/cname.h0000644007671600274300000000401112231222063022062 0ustar vladimirrcsbdev/* character-name table */ static struct cname { char *name; char code; } cnames[] = { {"NUL", '\0'}, {"SOH", '\001'}, {"STX", '\002'}, {"ETX", '\003'}, {"EOT", '\004'}, {"ENQ", '\005'}, {"ACK", '\006'}, {"BEL", '\007'}, {"alert", '\007'}, {"BS", '\010'}, {"backspace", '\b'}, {"HT", '\011'}, {"tab", '\t'}, {"LF", '\012'}, {"newline", '\n'}, {"VT", '\013'}, {"vertical-tab", '\v'}, {"FF", '\014'}, {"form-feed", '\f'}, {"CR", '\015'}, {"carriage-return", '\r'}, {"SO", '\016'}, {"SI", '\017'}, {"DLE", '\020'}, {"DC1", '\021'}, {"DC2", '\022'}, {"DC3", '\023'}, {"DC4", '\024'}, {"NAK", '\025'}, {"SYN", '\026'}, {"ETB", '\027'}, {"CAN", '\030'}, {"EM", '\031'}, {"SUB", '\032'}, {"ESC", '\033'}, {"IS4", '\034'}, {"FS", '\034'}, {"IS3", '\035'}, {"GS", '\035'}, {"IS2", '\036'}, {"RS", '\036'}, {"IS1", '\037'}, {"US", '\037'}, {"space", ' '}, {"exclamation-mark", '!'}, {"quotation-mark", '"'}, {"number-sign", '#'}, {"dollar-sign", '$'}, {"percent-sign", '%'}, {"ampersand", '&'}, {"apostrophe", '\''}, {"left-parenthesis", '('}, {"right-parenthesis", ')'}, {"asterisk", '*'}, {"plus-sign", '+'}, {"comma", ','}, {"hyphen", '-'}, {"hyphen-minus", '-'}, {"period", '.'}, {"full-stop", '.'}, {"slash", '/'}, {"solidus", '/'}, {"zero", '0'}, {"one", '1'}, {"two", '2'}, {"three", '3'}, {"four", '4'}, {"five", '5'}, {"six", '6'}, {"seven", '7'}, {"eight", '8'}, {"nine", '9'}, {"colon", ':'}, {"semicolon", ';'}, {"less-than-sign", '<'}, {"equals-sign", '='}, {"greater-than-sign", '>'}, {"question-mark", '?'}, {"commercial-at", '@'}, {"left-square-bracket", '['}, {"backslash", '\\'}, {"reverse-solidus", '\\'}, {"right-square-bracket", ']'}, {"circumflex", '^'}, {"circumflex-accent", '^'}, {"underscore", '_'}, {"low-line", '_'}, {"grave-accent", '`'}, {"left-brace", '{'}, {"left-curly-bracket", '{'}, {"vertical-line", '|'}, {"right-brace", '}'}, {"right-curly-bracket", '}'}, {"tilde", '~'}, {"DEL", '\177'}, {NULL, 0} }; core-wrapper-v1.005-prod-src/regex/include/regcomp.ih0000644007671600274300000000524312231222063022614 0ustar vladimirrcsbdev/* ========= begin header generated by ./mkh ========= */ #ifdef __cplusplus extern "C" { #endif /* === regcomp.c === */ static void p_ere(register struct parse *p, int stop); static void p_ere_exp(register struct parse *p); static void p_str(register struct parse *p); static void p_bre(register struct parse *p, register int end1, register int end2); static int p_simp_re(register struct parse *p, int starordinary); static int p_count(register struct parse *p); static void p_bracket(register struct parse *p); static void p_b_term(register struct parse *p, register cset *cs); static void p_b_cclass(register struct parse *p, register cset *cs); static void p_b_eclass(register struct parse *p, register cset *cs); static char p_b_symbol(register struct parse *p); static char p_b_coll_elem(register struct parse *p, int endc); static char othercase(int ch); static void bothcases(register struct parse *p, int ch); static void ordinary(register struct parse *p, register int ch); static void nonnewline(register struct parse *p); static void repeat(register struct parse *p, sopno start, int from, int to); static int seterr(register struct parse *p, int e); static cset *allocset(register struct parse *p); static void freeset(register struct parse *p, register cset *cs); static int freezeset(register struct parse *p, register cset *cs); static int firstch(register struct parse *p, register cset *cs); static int nch(register struct parse *p, register cset *cs); static void mcadd(register struct parse *p, register cset *cs, register char *cp); #if 0 static void mcsub(register cset *cs, register char *cp); static int mcin(register cset *cs, register char *cp); static char *mcfind(register cset *cs, register char *cp); #endif static void mcinvert(register struct parse *p, register cset *cs); static void mccase(register struct parse *p, register cset *cs); static int isinsets(register struct re_guts *g, int c); static int samesets(register struct re_guts *g, int c1, int c2); static void categorize(struct parse *p, register struct re_guts *g); static sopno dupl(register struct parse *p, sopno start, sopno finish); static void doemit(register struct parse *p, sop op, size_t opnd); static void doinsert(register struct parse *p, sop op, size_t opnd, sopno pos); static void dofwd(register struct parse *p, sopno pos, sop value); static void enlarge(register struct parse *p, sopno size); static void stripsnug(register struct parse *p, register struct re_guts *g); static void findmust(register struct parse *p, register struct re_guts *g); static sopno pluscount(register struct parse *p, register struct re_guts *g); #ifdef __cplusplus } #endif /* ========= end header generated by ./mkh ========= */ core-wrapper-v1.005-prod-src/regex/include/cclass.h0000644007671600274300000000165712231222063022264 0ustar vladimirrcsbdev/* character-class table */ static struct cclass { char *name; char *chars; char *multis; } cclasses[] = { {"alnum", "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz\ 0123456789", ""}, {"alpha", "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz", ""}, {"blank", " \t", ""}, {"cntrl", "\007\b\t\n\v\f\r\1\2\3\4\5\6\16\17\20\21\22\23\24\ \25\26\27\30\31\32\33\34\35\36\37\177", ""}, {"digit", "0123456789", ""}, {"graph", "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz\ 0123456789!\"#$%&'()*+,-./:;<=>?@[\\]^_`{|}~", ""}, {"lower", "abcdefghijklmnopqrstuvwxyz", ""}, {"print", "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz\ 0123456789!\"#$%&'()*+,-./:;<=>?@[\\]^_`{|}~ ", ""}, {"punct", "!\"#$%&'()*+,-./:;<=>?@[\\]^_`{|}~", ""}, {"space", "\t\n\v\f\r ", ""}, {"upper", "ABCDEFGHIJKLMNOPQRSTUVWXYZ", ""}, {"xdigit", "0123456789ABCDEFabcdef", ""}, {NULL, 0, ""} }; core-wrapper-v1.005-prod-src/regex/src/0000755007671600274300000000000012231222116017775 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/src/mkh0000644007671600274300000000344112231222064020503 0ustar vladimirrcsbdev#! /bin/sh # mkh - pull headers out of C source PATH=/bin:/usr/bin ; export PATH # egrep pattern to pick out marked lines egrep='^ =([ ]|$)' # Sed program to process marked lines into lines for the header file. # The markers have already been removed. Two things are done here: removal # of backslashed newlines, and some fudging of comments. The first is done # because -o needs to have prototypes on one line to strip them down. # Getting comments into the output is tricky; we turn C++-style // comments # into /* */ comments, after altering any existing */'s to avoid trouble. peel=' /\\$/N /\\\n[ ]*/s///g /\/\//s;\*/;* /;g /\/\//s;//\(.*\);/*\1 */;' for a do case "$a" in -o) # old (pre-function-prototype) compiler # add code to comment out argument lists peel="$peel "'/^\([^#\/][^\/]*[a-zA-Z0-9_)]\)(\(.*\))/s;;\1(/*\2*/);' shift ;; -b) # funny Berkeley __P macro peel="$peel "'/^\([^#\/][^\/]*[a-zA-Z0-9_)]\)(\(.*\))/s;;\1 __P((\2));' shift ;; -s) # compiler doesn't like `static foo();' # add code to get rid of the `static' peel="$peel "'/^static[ ][^\/]*[a-zA-Z0-9_)](.*)/s;static.;;' shift ;; -p) # private declarations egrep='^ ==([ ]|$)' shift ;; -i) # wrap in #ifndef, argument is name ifndef="$2" shift ; shift ;; *) break ;; esac done if test " $ifndef" != " " then echo "#ifndef $ifndef" echo "#define $ifndef /* never again */" fi echo "/* ========= begin header generated by $0 ========= */" echo '#ifdef __cplusplus' echo 'extern "C" {' echo '#endif' for f do echo echo "/* === $f === */" egrep "$egrep" $f | sed 's/^ ==*[ ]//;s/^ ==*$//' | sed "$peel" echo done echo '#ifdef __cplusplus' echo '}' echo '#endif' echo "/* ========= end header generated by $0 ========= */" if test " $ifndef" != " " then echo "#endif" fi exit 0 core-wrapper-v1.005-prod-src/regex/src/regfree.c0000644007671600274300000000134012231222064021560 0ustar vladimirrcsbdev#include #include #include #include #include "utils.h" #include "regex2.h" /* - rcsb_regfree - free everything = extern void rcsb_regfree(regex_t *); */ void rcsb_regfree(preg) regex_t *preg; { register struct re_guts *g; if (preg->re_magic != MAGIC1) /* oops */ return; /* nice to complain, but hard */ g = preg->re_g; if (g == NULL || g->magic != MAGIC2) /* oops again */ return; preg->re_magic = 0; /* mark it invalid */ g->magic = 0; /* mark it invalid */ if (g->strip != NULL) free((char *)g->strip); if (g->sets != NULL) free((char *)g->sets); if (g->setbits != NULL) free((char *)g->setbits); if (g->must != NULL) free(g->must); free((char *)g); } core-wrapper-v1.005-prod-src/regex/src/regexec.c0000644007671600274300000001024312231222064021565 0ustar vladimirrcsbdev/* * the outer shell of regexec() * * This file includes engine.c *twice*, after muchos fiddling with the * macros that code uses. This lets the same code operate on two different * representations for state sets. */ #include #include #include #include #include #include #include #include "utils.h" #include "regex2.h" /* static int nope = 0; */ /* for use in asserts; shuts lint up */ /* macros for manipulating states, small version */ #define states unsigned #define states1 unsigned /* for later use in regexec() decision */ #define CLEAR(v) ((v) = 0) #define SET0(v, n) ((v) &= ~((unsigned)1 << (n))) #define SET1(v, n) ((v) |= (unsigned)1 << (n)) #define ISSET(v, n) ((v) & ((unsigned)1 << (n))) #define ASSIGN(d, s) ((d) = (s)) #define EQ(a, b) ((a) == (b)) #define STATEVARS int dummy /* dummy version */ #define STATESETUP(m, n) /* nothing */ #define STATETEARDOWN(m) /* nothing */ #define SETUP(v) ((v) = 0) #define onestate unsigned #define INIT(o, n) ((o) = (unsigned)1 << (n)) #define INC(o) ((o) <<= 1) #define ISSTATEIN(v, o) ((v) & (o)) /* some abbreviations; note that some of these know variable names! */ /* do "if I'm here, I can also be there" etc without branches */ #define FWD(dst, src, n) ((dst) |= ((unsigned)(src)&(here)) << (n)) #define BACK(dst, src, n) ((dst) |= ((unsigned)(src)&(here)) >> (n)) #define ISSETBACK(v, n) ((v) & ((unsigned)here >> (n))) /* function names */ #define SNAMES /* engine.c looks after details */ #include "engine.c" /* now undo things */ #undef states #undef CLEAR #undef SET0 #undef SET1 #undef ISSET #undef ASSIGN #undef EQ #undef STATEVARS #undef STATESETUP #undef STATETEARDOWN #undef SETUP #undef onestate #undef INIT #undef INC #undef ISSTATEIN #undef FWD #undef BACK #undef ISSETBACK #undef SNAMES /* macros for manipulating states, large version */ #define states char * #define CLEAR(v) memset(v, 0, m->g->nstates) #define SET0(v, n) ((v)[n] = 0) #define SET1(v, n) ((v)[n] = 1) #define ISSET(v, n) ((v)[n]) #define ASSIGN(d, s) memcpy(d, s, m->g->nstates) #define EQ(a, b) (memcmp(a, b, m->g->nstates) == 0) #define STATEVARS int vn; char *space #define STATESETUP(m, nv) { (m)->space = malloc((nv)*(m)->g->nstates); \ if ((m)->space == NULL) return(REG_ESPACE); \ (m)->vn = 0; } #define STATETEARDOWN(m) { free((m)->space); } #define SETUP(v) ((v) = &m->space[m->vn++ * m->g->nstates]) #define onestate int #define INIT(o, n) ((o) = (n)) #define INC(o) ((o)++) #define ISSTATEIN(v, o) ((v)[o]) /* some abbreviations; note that some of these know variable names! */ /* do "if I'm here, I can also be there" etc without branches */ #define FWD(dst, src, n) ((dst)[here+(n)] |= (src)[here]) #define BACK(dst, src, n) ((dst)[here-(n)] |= (src)[here]) #define ISSETBACK(v, n) ((v)[here - (n)]) /* function names */ #define LNAMES /* flag */ #include "engine.c" /* - rcsb_regexec - interface for matching = extern int rcsb_regexec(const regex_t *, const char *, size_t, \ = regmatch_t [], int); = #define REG_NOTBOL 00001 = #define REG_NOTEOL 00002 = #define REG_STARTEND 00004 = #define REG_TRACE 00400 // tracing of execution = #define REG_LARGE 01000 // force large representation = #define REG_BACKR 02000 // force use of backref code * * We put this here so we can exploit knowledge of the state representation * when choosing which matcher to call. Also, by this point the matchers * have been prototyped. */ int /* 0 success, REG_NOMATCH failure */ rcsb_regexec(preg, string, nmatch, pmatch, eflags) const regex_t *preg; const char *string; size_t nmatch; regmatch_t pmatch[]; int eflags; { register struct re_guts *g = preg->re_g; #ifdef REDEBUG # define GOODFLAGS(f) (f) #else # define GOODFLAGS(f) ((f)&(REG_NOTBOL|REG_NOTEOL|REG_STARTEND)) #endif if (preg->re_magic != MAGIC1 || g->magic != MAGIC2) return(REG_BADPAT); assert(!(g->iflags&BAD)); if (g->iflags&BAD) /* backstop for no-debug case */ return(REG_BADPAT); eflags = GOODFLAGS(eflags); if (g->nstates <= CHAR_BIT*sizeof(states1) && !(eflags®_LARGE)) return(smatcher(g, (char *)string, nmatch, pmatch, eflags)); else return(lmatcher(g, (char *)string, nmatch, pmatch, eflags)); } core-wrapper-v1.005-prod-src/regex/src/main.c0000644007671600274300000002567112231222064021102 0ustar vladimirrcsbdev#include #include #include #include #include #include "main.ih" char *progname; int debug = 0; int line = 0; int status = 0; int copts = REG_EXTENDED; int eopts = 0; regoff_t startoff = 0; regoff_t endoff = 0; extern int split(); extern void regprint(); /* - main - do the simple case, hand off to regress() for regression */ main(argc, argv) int argc; char *argv[]; { regex_t re; # define NS 10 regmatch_t subs[NS]; char erbuf[100]; int err; size_t len; int c; int errflg = 0; register int i; extern int optind; extern char *optarg; progname = argv[0]; while ((c = getopt(argc, argv, "c:e:S:E:x")) != EOF) switch (c) { case 'c': /* compile options */ copts = options('c', optarg); break; case 'e': /* execute options */ eopts = options('e', optarg); break; case 'S': /* start offset */ startoff = (regoff_t)atoi(optarg); break; case 'E': /* end offset */ endoff = (regoff_t)atoi(optarg); break; case 'x': /* Debugging. */ debug++; break; case '?': default: errflg++; break; } if (errflg) { fprintf(stderr, "usage: %s ", progname); fprintf(stderr, "[-c copt][-C][-d] [re]\n"); exit(2); } if (optind >= argc) { regress(stdin); exit(status); } err = rcsb_regcomp(&re, argv[optind++], copts); if (err) { len = regerror(err, &re, erbuf, sizeof(erbuf)); fprintf(stderr, "error %s, %d/%d `%s'\n", eprint(err), len, sizeof(erbuf), erbuf); exit(status); } regprint(&re, stdout); if (optind >= argc) { rcsb_regfree(&re); exit(status); } if (eopts®_STARTEND) { subs[0].rm_so = startoff; subs[0].rm_eo = strlen(argv[optind]) - endoff; } err = rcsb_regexec(&re, argv[optind], (size_t)NS, subs, eopts); if (err) { len = regerror(err, &re, erbuf, sizeof(erbuf)); fprintf(stderr, "error %s, %d/%d `%s'\n", eprint(err), len, sizeof(erbuf), erbuf); exit(status); } if (!(copts®_NOSUB)) { len = (int)(subs[0].rm_eo - subs[0].rm_so); if (subs[0].rm_so != -1) { if (len != 0) printf("match `%.*s'\n", len, argv[optind] + subs[0].rm_so); else printf("match `'@%.1s\n", argv[optind] + subs[0].rm_so); } for (i = 1; i < NS; i++) if (subs[i].rm_so != -1) printf("(%d) `%.*s'\n", i, (int)(subs[i].rm_eo - subs[i].rm_so), argv[optind] + subs[i].rm_so); } exit(status); } /* - regress - main loop of regression test == void regress(FILE *in); */ void regress(in) FILE *in; { char inbuf[1000]; # define MAXF 10 char *f[MAXF]; int nf; int i; char erbuf[100]; size_t ne; char *badpat = "invalid regular expression"; # define SHORT 10 char *bpname = "REG_BADPAT"; regex_t re; while (fgets(inbuf, sizeof(inbuf), in) != NULL) { line++; if (inbuf[0] == '#' || inbuf[0] == '\n') continue; /* NOTE CONTINUE */ inbuf[strlen(inbuf)-1] = '\0'; /* get rid of stupid \n */ if (debug) fprintf(stdout, "%d:\n", line); nf = split(inbuf, f, MAXF, "\t\t"); if (nf < 3) { fprintf(stderr, "bad input, line %d\n", line); exit(1); } for (i = 0; i < nf; i++) if (strcmp(f[i], "\"\"") == 0) f[i] = ""; if (nf <= 3) f[3] = NULL; if (nf <= 4) f[4] = NULL; try(f[0], f[1], f[2], f[3], f[4], options('c', f[1])); if (opt('&', f[1])) /* try with either type of RE */ try(f[0], f[1], f[2], f[3], f[4], options('c', f[1]) &~ REG_EXTENDED); } ne = regerror(REG_BADPAT, (regex_t *)NULL, erbuf, sizeof(erbuf)); if (strcmp(erbuf, badpat) != 0 || ne != strlen(badpat)+1) { fprintf(stderr, "end: regerror() test gave `%s' not `%s'\n", erbuf, badpat); status = 1; } ne = regerror(REG_BADPAT, (regex_t *)NULL, erbuf, (size_t)SHORT); if (strncmp(erbuf, badpat, SHORT-1) != 0 || erbuf[SHORT-1] != '\0' || ne != strlen(badpat)+1) { fprintf(stderr, "end: regerror() short test gave `%s' not `%.*s'\n", erbuf, SHORT-1, badpat); status = 1; } ne = regerror(REG_ITOA|REG_BADPAT, (regex_t *)NULL, erbuf, sizeof(erbuf)); if (strcmp(erbuf, bpname) != 0 || ne != strlen(bpname)+1) { fprintf(stderr, "end: regerror() ITOA test gave `%s' not `%s'\n", erbuf, bpname); status = 1; } re.re_endp = bpname; ne = regerror(REG_ATOI, &re, erbuf, sizeof(erbuf)); if (atoi(erbuf) != (int)REG_BADPAT) { fprintf(stderr, "end: regerror() ATOI test gave `%s' not `%ld'\n", erbuf, (long)REG_BADPAT); status = 1; } else if (ne != strlen(erbuf)+1) { fprintf(stderr, "end: regerror() ATOI test len(`%s') = %ld\n", erbuf, (long)REG_BADPAT); status = 1; } } /* - try - try it, and report on problems == void try(char *f0, char *f1, char *f2, char *f3, char *f4, int opts); */ void try(f0, f1, f2, f3, f4, opts) char *f0; char *f1; char *f2; char *f3; char *f4; int opts; /* may not match f1 */ { regex_t re; # define NSUBS 10 regmatch_t subs[NSUBS]; # define NSHOULD 15 char *should[NSHOULD]; int nshould; char erbuf[100]; int err; int len; char *type = (opts & REG_EXTENDED) ? "ERE" : "BRE"; register int i; char *grump; char f0copy[1000]; char f2copy[1000]; strcpy(f0copy, f0); re.re_endp = (opts®_PEND) ? f0copy + strlen(f0copy) : NULL; fixstr(f0copy); err = rcsb_regcomp(&re, f0copy, opts); if (err != 0 && (!opt('C', f1) || err != efind(f2))) { /* unexpected error or wrong error */ len = regerror(err, &re, erbuf, sizeof(erbuf)); fprintf(stderr, "%d: %s error %s, %d/%d `%s'\n", line, type, eprint(err), len, sizeof(erbuf), erbuf); status = 1; } else if (err == 0 && opt('C', f1)) { /* unexpected success */ fprintf(stderr, "%d: %s should have given REG_%s\n", line, type, f2); status = 1; err = 1; /* so we won't try regexec */ } if (err != 0) { rcsb_regfree(&re); return; } strcpy(f2copy, f2); fixstr(f2copy); if (options('e', f1)®_STARTEND) { if (strchr(f2, '(') == NULL || strchr(f2, ')') == NULL) fprintf(stderr, "%d: bad STARTEND syntax\n", line); subs[0].rm_so = strchr(f2, '(') - f2 + 1; subs[0].rm_eo = strchr(f2, ')') - f2; } err = rcsb_regexec(&re, f2copy, NSUBS, subs, options('e', f1)); if (err != 0 && (f3 != NULL || err != REG_NOMATCH)) { /* unexpected error or wrong error */ len = regerror(err, &re, erbuf, sizeof(erbuf)); fprintf(stderr, "%d: %s exec error %s, %d/%d `%s'\n", line, type, eprint(err), len, sizeof(erbuf), erbuf); status = 1; } else if (err != 0) { /* nothing more to check */ } else if (f3 == NULL) { /* unexpected success */ fprintf(stderr, "%d: %s exec should have failed\n", line, type); status = 1; err = 1; /* just on principle */ } else if (opts®_NOSUB) { /* nothing more to check */ } else if ((grump = check(f2, subs[0], f3)) != NULL) { fprintf(stderr, "%d: %s %s\n", line, type, grump); status = 1; err = 1; } if (err != 0 || f4 == NULL) { rcsb_regfree(&re); return; } for (i = 1; i < NSHOULD; i++) should[i] = NULL; nshould = split(f4, should+1, NSHOULD-1, ","); if (nshould == 0) { nshould = 1; should[1] = ""; } for (i = 1; i < NSUBS; i++) { grump = check(f2, subs[i], should[i]); if (grump != NULL) { fprintf(stderr, "%d: %s $%d %s\n", line, type, i, grump); status = 1; err = 1; } } rcsb_regfree(&re); } /* - options - pick options out of a regression-test string == int options(int type, char *s); */ int options(type, s) int type; /* 'c' compile, 'e' exec */ char *s; { register char *p; register int o = (type == 'c') ? copts : eopts; register char *legal = (type == 'c') ? "bisnmp" : "^$#tl"; for (p = s; *p != '\0'; p++) if (strchr(legal, *p) != NULL) switch (*p) { case 'b': o &= ~REG_EXTENDED; break; case 'i': o |= REG_ICASE; break; case 's': o |= REG_NOSUB; break; case 'n': o |= REG_NEWLINE; break; case 'm': o &= ~REG_EXTENDED; o |= REG_NOSPEC; break; case 'p': o |= REG_PEND; break; case '^': o |= REG_NOTBOL; break; case '$': o |= REG_NOTEOL; break; case '#': o |= REG_STARTEND; break; case 't': /* trace */ o |= REG_TRACE; break; case 'l': /* force long representation */ o |= REG_LARGE; break; case 'r': /* force backref use */ o |= REG_BACKR; break; } return(o); } /* - opt - is a particular option in a regression string? == int opt(int c, char *s); */ int /* predicate */ opt(c, s) int c; char *s; { return(strchr(s, c) != NULL); } /* - fixstr - transform magic characters in strings == void fixstr(register char *p); */ void fixstr(p) register char *p; { if (p == NULL) return; for (; *p != '\0'; p++) if (*p == 'N') *p = '\n'; else if (*p == 'T') *p = '\t'; else if (*p == 'S') *p = ' '; else if (*p == 'Z') *p = '\0'; } /* - check - check a substring match == char *check(char *str, regmatch_t sub, char *should); */ char * /* NULL or complaint */ check(str, sub, should) char *str; regmatch_t sub; char *should; { register int len; register int shlen; register char *p; static char grump[500]; register char *at = NULL; if (should != NULL && strcmp(should, "-") == 0) should = NULL; if (should != NULL && should[0] == '@') { at = should + 1; should = ""; } /* check rm_so and rm_eo for consistency */ if (sub.rm_so > sub.rm_eo || (sub.rm_so == -1 && sub.rm_eo != -1) || (sub.rm_so != -1 && sub.rm_eo == -1) || (sub.rm_so != -1 && sub.rm_so < 0) || (sub.rm_eo != -1 && sub.rm_eo < 0) ) { sprintf(grump, "start %ld end %ld", (long)sub.rm_so, (long)sub.rm_eo); return(grump); } /* check for no match */ if (sub.rm_so == -1 && should == NULL) return(NULL); if (sub.rm_so == -1) return("did not match"); /* check for in range */ if (sub.rm_eo > strlen(str)) { sprintf(grump, "start %ld end %ld, past end of string", (long)sub.rm_so, (long)sub.rm_eo); return(grump); } len = (int)(sub.rm_eo - sub.rm_so); shlen = (int)strlen(should); p = str + sub.rm_so; /* check for not supposed to match */ if (should == NULL) { sprintf(grump, "matched `%.*s'", len, p); return(grump); } /* check for wrong match */ if (len != shlen || strncmp(p, should, (size_t)shlen) != 0) { sprintf(grump, "matched `%.*s' instead", len, p); return(grump); } if (shlen > 0) return(NULL); /* check null match in right place */ if (at == NULL) return(NULL); shlen = strlen(at); if (shlen == 0) shlen = 1; /* force check for end-of-string */ if (strncmp(p, at, shlen) != 0) { sprintf(grump, "matched null at `%.20s'", p); return(grump); } return(NULL); } /* - eprint - convert error number to name == static char *eprint(int err); */ static char * eprint(err) int err; { static char epbuf[100]; size_t len; len = regerror(REG_ITOA|err, (regex_t *)NULL, epbuf, sizeof(epbuf)); assert(len <= sizeof(epbuf)); return(epbuf); } /* - efind - convert error name to number == static int efind(char *name); */ static int efind(name) char *name; { static char efbuf[100]; size_t n; regex_t re; sprintf(efbuf, "REG_%s", name); assert(strlen(efbuf) < sizeof(efbuf)); re.re_endp = efbuf; (void) regerror(REG_ATOI, &re, efbuf, sizeof(efbuf)); return(atoi(efbuf)); } core-wrapper-v1.005-prod-src/regex/src/engine.c0000644007671600274300000006176312231222064021425 0ustar vladimirrcsbdev/* * The matching engine and friends. This file is #included by regexec.c * after suitable #defines of a variety of macros used herein, so that * different state representations can be used without duplicating masses * of code. */ #ifdef SNAMES #define matcher smatcher #define fast sfast #define slow sslow #define dissect sdissect #define backref sbackref #define step sstep #define print sprint #define at sat #define match smat #endif #ifdef LNAMES #define matcher lmatcher #define fast lfast #define slow lslow #define dissect ldissect #define backref lbackref #define step lstep #define print lprint #define at lat #define match lmat #endif /* another structure passed up and down to avoid zillions of parameters */ struct match { struct re_guts *g; int eflags; regmatch_t *pmatch; /* [nsub+1] (0 element unused) */ char *offp; /* offsets work from here */ char *beginp; /* start of string -- virtual NUL precedes */ char *endp; /* end of string -- virtual NUL here */ char *coldp; /* can be no match starting before here */ char **lastpos; /* [nplus+1] */ STATEVARS; states st; /* current states */ states fresh; /* states for a fresh start */ states tmp; /* temporary */ states empty; /* empty set of states */ }; #include "engine.ih" #ifdef REDEBUG #define SP(t, s, c) print(m, t, s, c, stdout) #define AT(t, p1, p2, s1, s2) at(m, t, p1, p2, s1, s2) #define NOTE(str) { if (m->eflags®_TRACE) printf("=%s\n", (str)); } #else #define SP(t, s, c) /* nothing */ #define AT(t, p1, p2, s1, s2) /* nothing */ #define NOTE(s) /* nothing */ #endif /* - matcher - the actual matching engine == static int matcher(register struct re_guts *g, char *string, \ == size_t nmatch, regmatch_t pmatch[], int eflags); */ static int /* 0 success, REG_NOMATCH failure */ matcher(g, string, nmatch, pmatch, eflags) register struct re_guts *g; const char *string; size_t nmatch; regmatch_t pmatch[]; int eflags; { register char *endp; register int i; struct match mv; register struct match *m = &mv; register char *dp; const register sopno gf = g->firststate+1; /* +1 for OEND */ const register sopno gl = g->laststate; char *start; char *stop; /* simplify the situation where possible */ if (g->cflags®_NOSUB) nmatch = 0; if (eflags®_STARTEND) { start = (char*)string + pmatch[0].rm_so; stop = (char*)string + pmatch[0].rm_eo; } else { start = (char*)string; stop = (char*)start + strlen(start); } if (stop < start) return(REG_INVARG); /* prescreening; this does wonders for this rather slow code */ if (g->must != NULL) { for (dp = start; dp < stop; dp++) if (*dp == g->must[0] && stop - dp >= g->mlen && memcmp(dp, g->must, (size_t)g->mlen) == 0) break; if (dp == stop) /* we didn't find g->must */ return(REG_NOMATCH); } /* match struct setup */ m->g = g; m->eflags = eflags; m->pmatch = NULL; m->lastpos = NULL; m->offp = (char*)string; m->beginp = start; m->endp = stop; STATESETUP(m, 4); SETUP(m->st); SETUP(m->fresh); SETUP(m->tmp); SETUP(m->empty); CLEAR(m->empty); /* this loop does only one repetition except for backrefs */ for (;;) { endp = fast(m, start, stop, gf, gl); if (endp == NULL) { /* a miss */ STATETEARDOWN(m); return(REG_NOMATCH); } if (nmatch == 0 && !g->backrefs) break; /* no further info needed */ /* where? */ assert(m->coldp != NULL); for (;;) { NOTE("finding start"); endp = slow(m, m->coldp, stop, gf, gl); if (endp != NULL) break; assert(m->coldp < m->endp); m->coldp++; } if (nmatch == 1 && !g->backrefs) break; /* no further info needed */ /* oh my, he wants the subexpressions... */ if (m->pmatch == NULL) m->pmatch = (regmatch_t *)malloc((m->g->nsub + 1) * sizeof(regmatch_t)); if (m->pmatch == NULL) { STATETEARDOWN(m); return(REG_ESPACE); } for (i = 1; i <= m->g->nsub; i++) m->pmatch[i].rm_so = m->pmatch[i].rm_eo = -1; if (!g->backrefs && !(m->eflags®_BACKR)) { NOTE("dissecting"); dp = dissect(m, m->coldp, endp, gf, gl); } else { if (g->nplus > 0 && m->lastpos == NULL) m->lastpos = (char **)malloc((g->nplus+1) * sizeof(char *)); if (g->nplus > 0 && m->lastpos == NULL) { free(m->pmatch); STATETEARDOWN(m); return(REG_ESPACE); } NOTE("backref dissect"); dp = backref(m, m->coldp, endp, gf, gl, (sopno)0); } if (dp != NULL) break; /* uh-oh... we couldn't find a subexpression-level match */ assert(g->backrefs); /* must be back references doing it */ assert(g->nplus == 0 || m->lastpos != NULL); for (;;) { if (dp != NULL || endp <= m->coldp) break; /* defeat */ NOTE("backoff"); endp = slow(m, m->coldp, endp-1, gf, gl); if (endp == NULL) break; /* defeat */ /* try it on a shorter possibility */ #ifndef NDEBUG for (i = 1; i <= m->g->nsub; i++) { assert(m->pmatch[i].rm_so == -1); assert(m->pmatch[i].rm_eo == -1); } #endif NOTE("backoff dissect"); dp = backref(m, m->coldp, endp, gf, gl, (sopno)0); } assert(dp == NULL || dp == endp); if (dp != NULL) /* found a shorter one */ break; /* despite initial appearances, there is no match here */ NOTE("false alarm"); start = m->coldp + 1; /* recycle starting later */ assert(start <= stop); } /* fill in the details if requested */ if (nmatch > 0) { pmatch[0].rm_so = m->coldp - m->offp; pmatch[0].rm_eo = endp - m->offp; } if (nmatch > 1) { assert(m->pmatch != NULL); for (i = 1; i < nmatch; i++) if (i <= m->g->nsub) pmatch[i] = m->pmatch[i]; else { pmatch[i].rm_so = -1; pmatch[i].rm_eo = -1; } } if (m->pmatch != NULL) free((char *)m->pmatch); if (m->lastpos != NULL) free((char *)m->lastpos); STATETEARDOWN(m); return(0); } /* - dissect - figure out what matched what, no back references == static char *dissect(register struct match *m, char *start, \ == char *stop, sopno startst, sopno stopst); */ static char * /* == stop (success) always */ dissect(m, start, stop, startst, stopst) register struct match *m; char *start; char *stop; sopno startst; sopno stopst; { register int i; register sopno ss; /* start sop of current subRE */ register sopno es; /* end sop of current subRE */ register char *sp; /* start of string matched by it */ register char *stp; /* string matched by it cannot pass here */ register char *rest; /* start of rest of string */ register char *tail; /* string unmatched by rest of RE */ register sopno ssub; /* start sop of subsubRE */ register sopno esub; /* end sop of subsubRE */ register char *ssp; /* start of string matched by subsubRE */ register char *sep; /* end of string matched by subsubRE */ register char *oldssp; /* previous ssp */ register char *dp; AT("diss", start, stop, startst, stopst); sp = start; for (ss = startst; ss < stopst; ss = es) { /* identify end of subRE */ es = ss; switch (OP(m->g->strip[es])) { case OPLUS_: case OQUEST_: es += OPND(m->g->strip[es]); break; case OCH_: while (OP(m->g->strip[es]) != O_CH) es += OPND(m->g->strip[es]); break; } es++; /* figure out what it matched */ switch (OP(m->g->strip[ss])) { case OEND: assert(nope); break; case OCHAR: sp++; break; case OBOL: case OEOL: case OBOW: case OEOW: break; case OANY: case OANYOF: sp++; break; case OBACK_: case O_BACK: assert(nope); break; /* cases where length of match is hard to find */ case OQUEST_: stp = stop; for (;;) { /* how long could this one be? */ rest = slow(m, sp, stp, ss, es); assert(rest != NULL); /* it did match */ /* could the rest match the rest? */ tail = slow(m, rest, stop, es, stopst); if (tail == stop) break; /* yes! */ /* no -- try a shorter match for this one */ stp = rest - 1; assert(stp >= sp); /* it did work */ } ssub = ss + 1; esub = es - 1; /* did innards match? */ if (slow(m, sp, rest, ssub, esub) != NULL) { dp = dissect(m, sp, rest, ssub, esub); assert(dp == rest); } else /* no */ assert(sp == rest); sp = rest; break; case OPLUS_: stp = stop; for (;;) { /* how long could this one be? */ rest = slow(m, sp, stp, ss, es); assert(rest != NULL); /* it did match */ /* could the rest match the rest? */ tail = slow(m, rest, stop, es, stopst); if (tail == stop) break; /* yes! */ /* no -- try a shorter match for this one */ stp = rest - 1; assert(stp >= sp); /* it did work */ } ssub = ss + 1; esub = es - 1; ssp = sp; oldssp = ssp; for (;;) { /* find last match of innards */ sep = slow(m, ssp, rest, ssub, esub); if (sep == NULL || sep == ssp) break; /* failed or matched null */ oldssp = ssp; /* on to next try */ ssp = sep; } if (sep == NULL) { /* last successful match */ sep = ssp; ssp = oldssp; } assert(sep == rest); /* must exhaust substring */ assert(slow(m, ssp, sep, ssub, esub) == rest); dp = dissect(m, ssp, sep, ssub, esub); assert(dp == sep); sp = rest; break; case OCH_: stp = stop; for (;;) { /* how long could this one be? */ rest = slow(m, sp, stp, ss, es); assert(rest != NULL); /* it did match */ /* could the rest match the rest? */ tail = slow(m, rest, stop, es, stopst); if (tail == stop) break; /* yes! */ /* no -- try a shorter match for this one */ stp = rest - 1; assert(stp >= sp); /* it did work */ } ssub = ss + 1; esub = ss + OPND(m->g->strip[ss]) - 1; assert(OP(m->g->strip[esub]) == OOR1); for (;;) { /* find first matching branch */ if (slow(m, sp, rest, ssub, esub) == rest) break; /* it matched all of it */ /* that one missed, try next one */ assert(OP(m->g->strip[esub]) == OOR1); esub++; assert(OP(m->g->strip[esub]) == OOR2); ssub = esub + 1; esub += OPND(m->g->strip[esub]); if (OP(m->g->strip[esub]) == OOR2) esub--; else assert(OP(m->g->strip[esub]) == O_CH); } dp = dissect(m, sp, rest, ssub, esub); assert(dp == rest); sp = rest; break; case O_PLUS: case O_QUEST: case OOR1: case OOR2: case O_CH: assert(nope); break; case OLPAREN: i = OPND(m->g->strip[ss]); assert(0 < i && i <= m->g->nsub); m->pmatch[i].rm_so = sp - m->offp; break; case ORPAREN: i = OPND(m->g->strip[ss]); assert(0 < i && i <= m->g->nsub); m->pmatch[i].rm_eo = sp - m->offp; break; default: /* uh oh */ assert(nope); break; } } assert(sp == stop); return(sp); } /* - backref - figure out what matched what, figuring in back references == static char *backref(register struct match *m, char *start, \ == char *stop, sopno startst, sopno stopst, sopno lev); */ static char * /* == stop (success) or NULL (failure) */ backref(m, start, stop, startst, stopst, lev) register struct match *m; char *start; char *stop; sopno startst; sopno stopst; sopno lev; /* PLUS nesting level */ { register int i; register sopno ss; /* start sop of current subRE */ register char *sp; /* start of string matched by it */ register sopno ssub; /* start sop of subsubRE */ register sopno esub; /* end sop of subsubRE */ register char *ssp; /* start of string matched by subsubRE */ register char *dp; register size_t len; register int hard; register sop s; register regoff_t offsave; register cset *cs; AT("back", start, stop, startst, stopst); sp = start; /* get as far as we can with easy stuff */ hard = 0; for (ss = startst; !hard && ss < stopst; ss++) switch (OP(s = m->g->strip[ss])) { case OCHAR: if (sp == stop || *sp++ != (char)OPND(s)) return(NULL); break; case OANY: if (sp == stop) return(NULL); sp++; break; case OANYOF: cs = &m->g->sets[OPND(s)]; if (sp == stop || !CHIN(cs, *sp++)) return(NULL); break; case OBOL: if ( (sp == m->beginp && !(m->eflags®_NOTBOL)) || (sp < m->endp && *(sp-1) == '\n' && (m->g->cflags®_NEWLINE)) ) { /* yes */ } else return(NULL); break; case OEOL: if ( (sp == m->endp && !(m->eflags®_NOTEOL)) || (sp < m->endp && *sp == '\n' && (m->g->cflags®_NEWLINE)) ) { /* yes */ } else return(NULL); break; case OBOW: if (( (sp == m->beginp && !(m->eflags®_NOTBOL)) || (sp < m->endp && *(sp-1) == '\n' && (m->g->cflags®_NEWLINE)) || (sp > m->beginp && !ISWORD(*(sp-1))) ) && (sp < m->endp && ISWORD(*sp)) ) { /* yes */ } else return(NULL); break; case OEOW: if (( (sp == m->endp && !(m->eflags®_NOTEOL)) || (sp < m->endp && *sp == '\n' && (m->g->cflags®_NEWLINE)) || (sp < m->endp && !ISWORD(*sp)) ) && (sp > m->beginp && ISWORD(*(sp-1))) ) { /* yes */ } else return(NULL); break; case O_QUEST: break; case OOR1: /* matches null but needs to skip */ ss++; s = m->g->strip[ss]; do { assert(OP(s) == OOR2); ss += OPND(s); } while (OP(s = m->g->strip[ss]) != O_CH); /* note that the ss++ gets us past the O_CH */ break; default: /* have to make a choice */ hard = 1; break; } if (!hard) { /* that was it! */ if (sp != stop) return(NULL); return(sp); } ss--; /* adjust for the for's final increment */ /* the hard stuff */ AT("hard", sp, stop, ss, stopst); s = m->g->strip[ss]; switch (OP(s)) { case OBACK_: /* the vilest depths */ i = OPND(s); assert(0 < i && i <= m->g->nsub); if (m->pmatch[i].rm_eo == -1) return(NULL); assert(m->pmatch[i].rm_so != -1); len = m->pmatch[i].rm_eo - m->pmatch[i].rm_so; assert(stop - m->beginp >= len); if (sp > stop - len) return(NULL); /* not enough left to match */ ssp = m->offp + m->pmatch[i].rm_so; if (memcmp(sp, ssp, len) != 0) return(NULL); while (m->g->strip[ss] != SOP(O_BACK, i)) ss++; return(backref(m, sp+len, stop, ss+1, stopst, lev)); break; case OQUEST_: /* to null or not */ dp = backref(m, sp, stop, ss+1, stopst, lev); if (dp != NULL) return(dp); /* not */ return(backref(m, sp, stop, ss+OPND(s)+1, stopst, lev)); break; case OPLUS_: assert(m->lastpos != NULL); assert(lev+1 <= m->g->nplus); m->lastpos[lev+1] = sp; return(backref(m, sp, stop, ss+1, stopst, lev+1)); break; case O_PLUS: if (sp == m->lastpos[lev]) /* last pass matched null */ return(backref(m, sp, stop, ss+1, stopst, lev-1)); /* try another pass */ m->lastpos[lev] = sp; dp = backref(m, sp, stop, ss-OPND(s)+1, stopst, lev); if (dp == NULL) return(backref(m, sp, stop, ss+1, stopst, lev-1)); else return(dp); break; case OCH_: /* find the right one, if any */ ssub = ss + 1; esub = ss + OPND(s) - 1; assert(OP(m->g->strip[esub]) == OOR1); for (;;) { /* find first matching branch */ dp = backref(m, sp, stop, ssub, esub, lev); if (dp != NULL) return(dp); /* that one missed, try next one */ if (OP(m->g->strip[esub]) == O_CH) return(NULL); /* there is none */ esub++; assert(OP(m->g->strip[esub]) == OOR2); ssub = esub + 1; esub += OPND(m->g->strip[esub]); if (OP(m->g->strip[esub]) == OOR2) esub--; else assert(OP(m->g->strip[esub]) == O_CH); } break; case OLPAREN: /* must undo assignment if rest fails */ i = OPND(s); assert(0 < i && i <= m->g->nsub); offsave = m->pmatch[i].rm_so; m->pmatch[i].rm_so = sp - m->offp; dp = backref(m, sp, stop, ss+1, stopst, lev); if (dp != NULL) return(dp); m->pmatch[i].rm_so = offsave; return(NULL); break; case ORPAREN: /* must undo assignment if rest fails */ i = OPND(s); assert(0 < i && i <= m->g->nsub); offsave = m->pmatch[i].rm_eo; m->pmatch[i].rm_eo = sp - m->offp; dp = backref(m, sp, stop, ss+1, stopst, lev); if (dp != NULL) return(dp); m->pmatch[i].rm_eo = offsave; return(NULL); break; default: /* uh oh */ assert(nope); break; } /* "can't happen" */ assert(nope); /* NOTREACHED */ return((char *)NULL); /* dummy */ } /* - fast - step through the string at top speed == static char *fast(register struct match *m, char *start, \ == char *stop, sopno startst, sopno stopst); */ static char * /* where tentative match ended, or NULL */ fast(m, start, stop, startst, stopst) register struct match *m; char *start; char *stop; sopno startst; sopno stopst; { register states st = m->st; register states fresh = m->fresh; register states tmp = m->tmp; register char *p = start; register int c = (start == m->beginp) ? OUT : *(start-1); register int lastc; /* previous c */ register int flagch; register int i; register char *coldp; /* last p after which no match was underway */ CLEAR(st); SET1(st, startst); st = step(m->g, startst, stopst, st, NOTHING, st); ASSIGN(fresh, st); SP("start", st, *p); coldp = NULL; for (;;) { /* next character */ lastc = c; c = (p == m->endp) ? OUT : *p; if (EQ(st, fresh)) coldp = p; /* is there an EOL and/or BOL between lastc and c? */ flagch = '\0'; i = 0; if ( (lastc == '\n' && m->g->cflags®_NEWLINE) || (lastc == OUT && !(m->eflags®_NOTBOL)) ) { flagch = BOL; i = m->g->nbol; } if ( (c == '\n' && m->g->cflags®_NEWLINE) || (c == OUT && !(m->eflags®_NOTEOL)) ) { flagch = (flagch == BOL) ? BOLEOL : EOL; i += m->g->neol; } if (i != 0) { for (; i > 0; i--) st = step(m->g, startst, stopst, st, flagch, st); SP("boleol", st, c); } /* how about a word boundary? */ if ( (flagch == BOL || (lastc != OUT && !ISWORD(lastc))) && (c != OUT && ISWORD(c)) ) { flagch = BOW; } if ( (lastc != OUT && ISWORD(lastc)) && (flagch == EOL || (c != OUT && !ISWORD(c))) ) { flagch = EOW; } if (flagch == BOW || flagch == EOW) { st = step(m->g, startst, stopst, st, flagch, st); SP("boweow", st, c); } /* are we done? */ if (ISSET(st, stopst) || p == stop) break; /* NOTE BREAK OUT */ /* no, we must deal with this character */ ASSIGN(tmp, st); ASSIGN(st, fresh); assert(c != OUT); st = step(m->g, startst, stopst, tmp, c, st); SP("aft", st, c); assert(EQ(step(m->g, startst, stopst, st, NOTHING, st), st)); p++; } assert(coldp != NULL); m->coldp = coldp; if (ISSET(st, stopst)) return(p+1); else return(NULL); } /* - slow - step through the string more deliberately == static char *slow(register struct match *m, char *start, \ == char *stop, sopno startst, sopno stopst); */ static char * /* where it ended */ slow(m, start, stop, startst, stopst) register struct match *m; char *start; char *stop; sopno startst; sopno stopst; { register states st = m->st; register states empty = m->empty; register states tmp = m->tmp; register char *p = start; register int c = (start == m->beginp) ? OUT : *(start-1); register int lastc; /* previous c */ register int flagch; register int i; register char *matchp; /* last p at which a match ended */ AT("slow", start, stop, startst, stopst); CLEAR(st); SET1(st, startst); SP("sstart", st, *p); st = step(m->g, startst, stopst, st, NOTHING, st); matchp = NULL; for (;;) { /* next character */ lastc = c; c = (p == m->endp) ? OUT : *p; /* is there an EOL and/or BOL between lastc and c? */ flagch = '\0'; i = 0; if ( (lastc == '\n' && m->g->cflags®_NEWLINE) || (lastc == OUT && !(m->eflags®_NOTBOL)) ) { flagch = BOL; i = m->g->nbol; } if ( (c == '\n' && m->g->cflags®_NEWLINE) || (c == OUT && !(m->eflags®_NOTEOL)) ) { flagch = (flagch == BOL) ? BOLEOL : EOL; i += m->g->neol; } if (i != 0) { for (; i > 0; i--) st = step(m->g, startst, stopst, st, flagch, st); SP("sboleol", st, c); } /* how about a word boundary? */ if ( (flagch == BOL || (lastc != OUT && !ISWORD(lastc))) && (c != OUT && ISWORD(c)) ) { flagch = BOW; } if ( (lastc != OUT && ISWORD(lastc)) && (flagch == EOL || (c != OUT && !ISWORD(c))) ) { flagch = EOW; } if (flagch == BOW || flagch == EOW) { st = step(m->g, startst, stopst, st, flagch, st); SP("sboweow", st, c); } /* are we done? */ if (ISSET(st, stopst)) matchp = p; if (EQ(st, empty) || p == stop) break; /* NOTE BREAK OUT */ /* no, we must deal with this character */ ASSIGN(tmp, st); ASSIGN(st, empty); assert(c != OUT); st = step(m->g, startst, stopst, tmp, c, st); SP("saft", st, c); assert(EQ(step(m->g, startst, stopst, st, NOTHING, st), st)); p++; } return(matchp); } /* - step - map set of states reachable before char to set reachable after == static states step(register struct re_guts *g, sopno start, sopno stop, \ == register states bef, int ch, register states aft); == #define BOL (OUT+1) == #define EOL (BOL+1) == #define BOLEOL (BOL+2) == #define NOTHING (BOL+3) == #define BOW (BOL+4) == #define EOW (BOL+5) == #define CODEMAX (BOL+5) // highest code used == #define NONCHAR(c) ((c) > CHAR_MAX) == #define NNONCHAR (CODEMAX-CHAR_MAX) */ static states step(g, start, stop, bef, ch, aft) register struct re_guts *g; sopno start; /* start state within strip */ sopno stop; /* state after stop state within strip */ register states bef; /* states reachable before */ int ch; /* character or NONCHAR code */ register states aft; /* states already known reachable after */ { register cset *cs; register sop s; register sopno pc; register onestate here; /* note, macros know this name */ register sopno look; register long i; for (pc = start, INIT(here, pc); pc != stop; pc++, INC(here)) { s = g->strip[pc]; switch (OP(s)) { case OEND: assert(pc == stop-1); break; case OCHAR: /* only characters can match */ assert(!NONCHAR(ch) || ch != (char)OPND(s)); if (ch == (char)OPND(s)) FWD(aft, bef, 1); break; case OBOL: if (ch == BOL || ch == BOLEOL) FWD(aft, bef, 1); break; case OEOL: if (ch == EOL || ch == BOLEOL) FWD(aft, bef, 1); break; case OBOW: if (ch == BOW) FWD(aft, bef, 1); break; case OEOW: if (ch == EOW) FWD(aft, bef, 1); break; case OANY: if (!NONCHAR(ch)) FWD(aft, bef, 1); break; case OANYOF: cs = &g->sets[OPND(s)]; if (!NONCHAR(ch) && CHIN(cs, ch)) FWD(aft, bef, 1); break; case OBACK_: /* ignored here */ case O_BACK: FWD(aft, aft, 1); break; case OPLUS_: /* forward, this is just an empty */ FWD(aft, aft, 1); break; case O_PLUS: /* both forward and back */ FWD(aft, aft, 1); i = ISSETBACK(aft, OPND(s)); BACK(aft, aft, OPND(s)); if (!i && ISSETBACK(aft, OPND(s))) { /* oho, must reconsider loop body */ pc -= OPND(s) + 1; INIT(here, pc); } break; case OQUEST_: /* two branches, both forward */ FWD(aft, aft, 1); FWD(aft, aft, OPND(s)); break; case O_QUEST: /* just an empty */ FWD(aft, aft, 1); break; case OLPAREN: /* not significant here */ case ORPAREN: FWD(aft, aft, 1); break; case OCH_: /* mark the first two branches */ FWD(aft, aft, 1); assert(OP(g->strip[pc+OPND(s)]) == OOR2); FWD(aft, aft, OPND(s)); break; case OOR1: /* done a branch, find the O_CH */ if (ISSTATEIN(aft, here)) { for (look = 1; OP(s = g->strip[pc+look]) != O_CH; look += OPND(s)) assert(OP(s) == OOR2); FWD(aft, aft, look); } break; case OOR2: /* propagate OCH_'s marking */ FWD(aft, aft, 1); if (OP(g->strip[pc+OPND(s)]) != O_CH) { assert(OP(g->strip[pc+OPND(s)]) == OOR2); FWD(aft, aft, OPND(s)); } break; case O_CH: /* just empty */ FWD(aft, aft, 1); break; default: /* ooooops... */ assert(nope); break; } } return(aft); } #ifdef REDEBUG /* - print - print a set of states == #ifdef REDEBUG == static void print(struct match *m, char *caption, states st, \ == int ch, FILE *d); == #endif */ static void print(m, caption, st, ch, d) struct match *m; char *caption; states st; int ch; FILE *d; { register struct re_guts *g = m->g; register int i; register int first = 1; if (!(m->eflags®_TRACE)) return; fprintf(d, "%s", caption); if (ch != '\0') fprintf(d, " %s", pchar(ch)); for (i = 0; i < g->nstates; i++) if (ISSET(st, i)) { fprintf(d, "%s%d", (first) ? "\t" : ", ", i); first = 0; } fprintf(d, "\n"); } /* - at - print current situation == #ifdef REDEBUG == static void at(struct match *m, char *title, char *start, char *stop, \ == sopno startst, sopno stopst); == #endif */ static void at(m, title, start, stop, startst, stopst) struct match *m; char *title; char *start; char *stop; sopno startst; sopno stopst; { if (!(m->eflags®_TRACE)) return; printf("%s %s-", title, pchar(*start)); printf("%s ", pchar(*stop)); printf("%ld-%ld\n", (long)startst, (long)stopst); } #ifndef PCHARDONE #define PCHARDONE /* never again */ /* - pchar - make a character printable == #ifdef REDEBUG == static char *pchar(int ch); == #endif * * Is this identical to regchar() over in debug.c? Well, yes. But a * duplicate here avoids having a debugging-capable regexec.o tied to * a matching debug.o, and this is convenient. It all disappears in * the non-debug compilation anyway, so it doesn't matter much. */ static char * /* -> representation */ pchar(ch) int ch; { static char pbuf[10]; if (isprint(ch) || ch == ' ') sprintf(pbuf, "%c", ch); else sprintf(pbuf, "\\%o", ch); return(pbuf); } #endif #endif #undef matcher #undef fast #undef slow #undef dissect #undef backref #undef step #undef print #undef at #undef match core-wrapper-v1.005-prod-src/regex/src/debug.c0000644007671600274300000001174412231222064021240 0ustar vladimirrcsbdev#include #include #include #include #include #include #include #include "utils.h" #include "regex2.h" #include "debug.ih" /* - regprint - print a regexp for debugging == void regprint(regex_t *r, FILE *d); */ void regprint(r, d) regex_t *r; FILE *d; { register struct re_guts *g = r->re_g; register int i; register int c; register int last; int nincat[NC]; fprintf(d, "%ld states, %d categories", (long)g->nstates, g->ncategories); fprintf(d, ", first %ld last %ld", (long)g->firststate, (long)g->laststate); if (g->iflags&USEBOL) fprintf(d, ", USEBOL"); if (g->iflags&USEEOL) fprintf(d, ", USEEOL"); if (g->iflags&BAD) fprintf(d, ", BAD"); if (g->nsub > 0) fprintf(d, ", nsub=%ld", (long)g->nsub); if (g->must != NULL) fprintf(d, ", must(%ld) `%*s'", (long)g->mlen, (int)g->mlen, g->must); if (g->backrefs) fprintf(d, ", backrefs"); if (g->nplus > 0) fprintf(d, ", nplus %ld", (long)g->nplus); fprintf(d, "\n"); s_print(g, d); for (i = 0; i < g->ncategories; i++) { nincat[i] = 0; for (c = CHAR_MIN; c <= CHAR_MAX; c++) if (g->categories[c] == i) nincat[i]++; } fprintf(d, "cc0#%d", nincat[0]); for (i = 1; i < g->ncategories; i++) if (nincat[i] == 1) { for (c = CHAR_MIN; c <= CHAR_MAX; c++) if (g->categories[c] == i) break; fprintf(d, ", %d=%s", i, regchar(c)); } fprintf(d, "\n"); for (i = 1; i < g->ncategories; i++) if (nincat[i] != 1) { fprintf(d, "cc%d\t", i); last = -1; for (c = CHAR_MIN; c <= CHAR_MAX+1; c++) /* +1 does flush */ if (c <= CHAR_MAX && g->categories[c] == i) { if (last < 0) { fprintf(d, "%s", regchar(c)); last = c; } } else { if (last >= 0) { if (last != c-1) fprintf(d, "-%s", regchar(c-1)); last = -1; } } fprintf(d, "\n"); } } /* - s_print - print the strip for debugging == static void s_print(register struct re_guts *g, FILE *d); */ static void s_print(g, d) register struct re_guts *g; FILE *d; { register sop *s; register cset *cs; register int i; register int done = 0; register sop opnd; register int col = 0; register int last; register sopno offset = 2; # define GAP() { if (offset % 5 == 0) { \ if (col > 40) { \ fprintf(d, "\n\t"); \ col = 0; \ } else { \ fprintf(d, " "); \ col++; \ } \ } else \ col++; \ offset++; \ } if (OP(g->strip[0]) != OEND) fprintf(d, "missing initial OEND!\n"); for (s = &g->strip[1]; !done; s++) { opnd = OPND(*s); switch (OP(*s)) { case OEND: fprintf(d, "\n"); done = 1; break; case OCHAR: if (strchr("\\|()^$.[+*?{}!<> ", (char)opnd) != NULL) fprintf(d, "\\%c", (char)opnd); else fprintf(d, "%s", regchar((char)opnd)); break; case OBOL: fprintf(d, "^"); break; case OEOL: fprintf(d, "$"); break; case OBOW: fprintf(d, "\\{"); break; case OEOW: fprintf(d, "\\}"); break; case OANY: fprintf(d, "."); break; case OANYOF: fprintf(d, "[(%ld)", (long)opnd); cs = &g->sets[opnd]; last = -1; for (i = 0; i < g->csetsize+1; i++) /* +1 flushes */ if (CHIN(cs, i) && i < g->csetsize) { if (last < 0) { fprintf(d, "%s", regchar(i)); last = i; } } else { if (last >= 0) { if (last != i-1) fprintf(d, "-%s", regchar(i-1)); last = -1; } } fprintf(d, "]"); break; case OBACK_: fprintf(d, "(\\<%ld>", (long)opnd); break; case O_BACK: fprintf(d, "<%ld>\\)", (long)opnd); break; case OPLUS_: fprintf(d, "(+"); if (OP(*(s+opnd)) != O_PLUS) fprintf(d, "<%ld>", (long)opnd); break; case O_PLUS: if (OP(*(s-opnd)) != OPLUS_) fprintf(d, "<%ld>", (long)opnd); fprintf(d, "+)"); break; case OQUEST_: fprintf(d, "(?"); if (OP(*(s+opnd)) != O_QUEST) fprintf(d, "<%ld>", (long)opnd); break; case O_QUEST: if (OP(*(s-opnd)) != OQUEST_) fprintf(d, "<%ld>", (long)opnd); fprintf(d, "?)"); break; case OLPAREN: fprintf(d, "((<%ld>", (long)opnd); break; case ORPAREN: fprintf(d, "<%ld>))", (long)opnd); break; case OCH_: fprintf(d, "<"); if (OP(*(s+opnd)) != OOR2) fprintf(d, "<%ld>", (long)opnd); break; case OOR1: if (OP(*(s-opnd)) != OOR1 && OP(*(s-opnd)) != OCH_) fprintf(d, "<%ld>", (long)opnd); fprintf(d, "|"); break; case OOR2: fprintf(d, "|"); if (OP(*(s+opnd)) != OOR2 && OP(*(s+opnd)) != O_CH) fprintf(d, "<%ld>", (long)opnd); break; case O_CH: if (OP(*(s-opnd)) != OOR1) fprintf(d, "<%ld>", (long)opnd); fprintf(d, ">"); break; default: fprintf(d, "!%d(%d)!", OP(*s), opnd); break; } if (!done) GAP(); } } /* - regchar - make a character printable == static char *regchar(int ch); */ static char * /* -> representation */ regchar(ch) int ch; { static char buf[10]; if (isprint(ch) || ch == ' ') sprintf(buf, "%c", ch); else sprintf(buf, "\\%o", ch); return(buf); } core-wrapper-v1.005-prod-src/regex/src/regerror.c0000644007671600274300000000621412231222064021775 0ustar vladimirrcsbdev#include #include #include #include #include #include #include #include "utils.h" #include "regerror.ih" /* = #define REG_OKAY 0 = #define REG_NOMATCH 1 = #define REG_BADPAT 2 = #define REG_ECOLLATE 3 = #define REG_ECTYPE 4 = #define REG_EESCAPE 5 = #define REG_ESUBREG 6 = #define REG_EBRACK 7 = #define REG_EPAREN 8 = #define REG_EBRACE 9 = #define REG_BADBR 10 = #define REG_ERANGE 11 = #define REG_ESPACE 12 = #define REG_BADRPT 13 = #define REG_EMPTY 14 = #define REG_ASSERT 15 = #define REG_INVARG 16 = #define REG_ATOI 255 // convert name to number (!) = #define REG_ITOA 0400 // convert number to name (!) */ static struct rerr { int code; char *name; char *explain; } rerrs[] = { {REG_OKAY, "REG_OKAY", "no errors detected"}, {REG_NOMATCH, "REG_NOMATCH", "regexec() failed to match"}, {REG_BADPAT, "REG_BADPAT", "invalid regular expression"}, {REG_ECOLLATE, "REG_ECOLLATE", "invalid collating element"}, {REG_ECTYPE, "REG_ECTYPE", "invalid character class"}, {REG_EESCAPE, "REG_EESCAPE", "trailing backslash (\\)"}, {REG_ESUBREG, "REG_ESUBREG", "invalid backreference number"}, {REG_EBRACK, "REG_EBRACK", "brackets ([ ]) not balanced"}, {REG_EPAREN, "REG_EPAREN", "parentheses not balanced"}, {REG_EBRACE, "REG_EBRACE", "braces not balanced"}, {REG_BADBR, "REG_BADBR", "invalid repetition count(s)"}, {REG_ERANGE, "REG_ERANGE", "invalid character range"}, {REG_ESPACE, "REG_ESPACE", "out of memory"}, {REG_BADRPT, "REG_BADRPT", "repetition-operator operand invalid"}, {REG_EMPTY, "REG_EMPTY", "empty (sub)expression"}, {REG_ASSERT, "REG_ASSERT", "\"can't happen\" -- you found a bug"}, {REG_INVARG, "REG_INVARG", "invalid argument to regex routine"}, {-1, "", "*** unknown regexp error code ***"} }; /* - regerror - the interface to error numbers = extern size_t regerror(int, const regex_t *, char *, size_t); */ /* ARGSUSED */ size_t regerror(errcode, preg, errbuf, errbuf_size) int errcode; const regex_t *preg; char *errbuf; size_t errbuf_size; { register struct rerr *r; register size_t len; register int target = errcode &~ REG_ITOA; register char *s; char convbuf[50]; if (errcode == REG_ATOI) s = regatoi(preg, convbuf); else { for (r = rerrs; r->code >= 0; r++) if (r->code == target) break; if (errcode®_ITOA) { if (r->code >= 0) (void) strcpy(convbuf, r->name); else sprintf(convbuf, "REG_0x%x", target); assert(strlen(convbuf) < sizeof(convbuf)); s = convbuf; } else s = r->explain; } len = strlen(s) + 1; if (errbuf_size > 0) { if (errbuf_size > len) (void) strcpy(errbuf, s); else { (void) strncpy(errbuf, s, errbuf_size-1); errbuf[errbuf_size-1] = '\0'; } } return(len); } /* - regatoi - internal routine to implement REG_ATOI == static char *regatoi(const regex_t *preg, char *localbuf); */ static char * regatoi(preg, localbuf) const regex_t *preg; char *localbuf; { register struct rerr *r; for (r = rerrs; r->code >= 0; r++) if (strcmp(r->name, preg->re_endp) == 0) break; if (r->code < 0) return("0"); sprintf(localbuf, "%d", r->code); return(localbuf); } core-wrapper-v1.005-prod-src/regex/src/split.c0000644007671600274300000001562512231222064021307 0ustar vladimirrcsbdev#include #include /* - split - divide a string into fields, like awk split() = int split(char *string, char *fields[], int nfields, char *sep); */ int /* number of fields, including overflow */ split(string, fields, nfields, sep) char *string; char *fields[]; /* list is not NULL-terminated */ int nfields; /* number of entries available in fields[] */ char *sep; /* "" white, "c" single char, "ab" [ab]+ */ { register char *p = string; register char c; /* latest character */ register char sepc = sep[0]; register char sepc2; register int fn; register char **fp = fields; register char *sepp; register int trimtrail; /* white space */ if (sepc == '\0') { while ((c = *p++) == ' ' || c == '\t') continue; p--; trimtrail = 1; sep = " \t"; /* note, code below knows this is 2 long */ sepc = ' '; } else trimtrail = 0; sepc2 = sep[1]; /* now we can safely pick this up */ /* catch empties */ if (*p == '\0') return(0); /* single separator */ if (sepc2 == '\0') { fn = nfields; for (;;) { *fp++ = p; fn--; if (fn == 0) break; while ((c = *p++) != sepc) if (c == '\0') return(nfields - fn); *(p-1) = '\0'; } /* we have overflowed the fields vector -- just count them */ fn = nfields; for (;;) { while ((c = *p++) != sepc) if (c == '\0') return(fn); fn++; } /* not reached */ } /* two separators */ if (sep[2] == '\0') { fn = nfields; for (;;) { *fp++ = p; fn--; while ((c = *p++) != sepc && c != sepc2) if (c == '\0') { if (trimtrail && **(fp-1) == '\0') fn++; return(nfields - fn); } if (fn == 0) break; *(p-1) = '\0'; while ((c = *p++) == sepc || c == sepc2) continue; p--; } /* we have overflowed the fields vector -- just count them */ fn = nfields; while (c != '\0') { while ((c = *p++) == sepc || c == sepc2) continue; p--; fn++; while ((c = *p++) != '\0' && c != sepc && c != sepc2) continue; } /* might have to trim trailing white space */ if (trimtrail) { p--; while ((c = *--p) == sepc || c == sepc2) continue; p++; if (*p != '\0') { if (fn == nfields+1) *p = '\0'; fn--; } } return(fn); } /* n separators */ fn = 0; for (;;) { if (fn < nfields) *fp++ = p; fn++; for (;;) { c = *p++; if (c == '\0') return(fn); sepp = sep; while ((sepc = *sepp++) != '\0' && sepc != c) continue; if (sepc != '\0') /* it was a separator */ break; } if (fn < nfields) *(p-1) = '\0'; for (;;) { c = *p++; sepp = sep; while ((sepc = *sepp++) != '\0' && sepc != c) continue; if (sepc == '\0') /* it wasn't a separator */ break; } p--; } /* not reached */ } #ifdef TEST_SPLIT /* * test program * pgm runs regression * pgm sep splits stdin lines by sep * pgm str sep splits str by sep * pgm str sep n splits str by sep n times */ int main(argc, argv) int argc; char *argv[]; { char buf[512]; register int n; # define MNF 10 char *fields[MNF]; if (argc > 4) for (n = atoi(argv[3]); n > 0; n--) { (void) strcpy(buf, argv[1]); } else if (argc > 3) for (n = atoi(argv[3]); n > 0; n--) { (void) strcpy(buf, argv[1]); (void) split(buf, fields, MNF, argv[2]); } else if (argc > 2) dosplit(argv[1], argv[2]); else if (argc > 1) while (fgets(buf, sizeof(buf), stdin) != NULL) { buf[strlen(buf)-1] = '\0'; /* stomp newline */ dosplit(buf, argv[1]); } else regress(); exit(0); } dosplit(string, seps) char *string; char *seps; { # define NF 5 char *fields[NF]; register int nf; nf = split(string, fields, NF, seps); print(nf, NF, fields); } print(nf, nfp, fields) int nf; int nfp; char *fields[]; { register int fn; register int bound; bound = (nf > nfp) ? nfp : nf; printf("%d:\t", nf); for (fn = 0; fn < bound; fn++) printf("\"%s\"%s", fields[fn], (fn+1 < nf) ? ", " : "\n"); } #define RNF 5 /* some table entries know this */ struct { char *str; char *seps; int nf; char *fi[RNF]; } tests[] = { "", " ", 0, { "" }, " ", " ", 2, { "", "" }, "x", " ", 1, { "x" }, "xy", " ", 1, { "xy" }, "x y", " ", 2, { "x", "y" }, "abc def g ", " ", 5, { "abc", "def", "", "g", "" }, " a bcd", " ", 4, { "", "", "a", "bcd" }, "a b c d e f", " ", 6, { "a", "b", "c", "d", "e f" }, " a b c d ", " ", 6, { "", "a", "b", "c", "d " }, "", " _", 0, { "" }, " ", " _", 2, { "", "" }, "x", " _", 1, { "x" }, "x y", " _", 2, { "x", "y" }, "ab _ cd", " _", 2, { "ab", "cd" }, " a_b c ", " _", 5, { "", "a", "b", "c", "" }, "a b c_d e f", " _", 6, { "a", "b", "c", "d", "e f" }, " a b c d ", " _", 6, { "", "a", "b", "c", "d " }, "", " _~", 0, { "" }, " ", " _~", 2, { "", "" }, "x", " _~", 1, { "x" }, "x y", " _~", 2, { "x", "y" }, "ab _~ cd", " _~", 2, { "ab", "cd" }, " a_b c~", " _~", 5, { "", "a", "b", "c", "" }, "a b_c d~e f", " _~", 6, { "a", "b", "c", "d", "e f" }, "~a b c d ", " _~", 6, { "", "a", "b", "c", "d " }, "", " _~-", 0, { "" }, " ", " _~-", 2, { "", "" }, "x", " _~-", 1, { "x" }, "x y", " _~-", 2, { "x", "y" }, "ab _~- cd", " _~-", 2, { "ab", "cd" }, " a_b c~", " _~-", 5, { "", "a", "b", "c", "" }, "a b_c-d~e f", " _~-", 6, { "a", "b", "c", "d", "e f" }, "~a-b c d ", " _~-", 6, { "", "a", "b", "c", "d " }, "", " ", 0, { "" }, " ", " ", 2, { "", "" }, "x", " ", 1, { "x" }, "xy", " ", 1, { "xy" }, "x y", " ", 2, { "x", "y" }, "abc def g ", " ", 4, { "abc", "def", "g", "" }, " a bcd", " ", 3, { "", "a", "bcd" }, "a b c d e f", " ", 6, { "a", "b", "c", "d", "e f" }, " a b c d ", " ", 6, { "", "a", "b", "c", "d " }, "", "", 0, { "" }, " ", "", 0, { "" }, "x", "", 1, { "x" }, "xy", "", 1, { "xy" }, "x y", "", 2, { "x", "y" }, "abc def g ", "", 3, { "abc", "def", "g" }, "\t a bcd", "", 2, { "a", "bcd" }, " a \tb\t c ", "", 3, { "a", "b", "c" }, "a b c d e ", "", 5, { "a", "b", "c", "d", "e" }, "a b\tc d e f", "", 6, { "a", "b", "c", "d", "e f" }, " a b c d e f ", "", 6, { "a", "b", "c", "d", "e f " }, NULL, NULL, 0, { NULL }, }; regress() { char buf[512]; register int n; char *fields[RNF+1]; register int nf; register int i; register int printit; register char *f; for (n = 0; tests[n].str != NULL; n++) { (void) strcpy(buf, tests[n].str); fields[RNF] = NULL; nf = split(buf, fields, RNF, tests[n].seps); printit = 0; if (nf != tests[n].nf) { printf("split `%s' by `%s' gave %d fields, not %d\n", tests[n].str, tests[n].seps, nf, tests[n].nf); printit = 1; } else if (fields[RNF] != NULL) { printf("split() went beyond array end\n"); printit = 1; } else { for (i = 0; i < nf && i < RNF; i++) { f = fields[i]; if (f == NULL) f = "(NULL)"; if (strcmp(f, tests[n].fi[i]) != 0) { printf("split `%s' by `%s', field %d is `%s', not `%s'\n", tests[n].str, tests[n].seps, i, fields[i], tests[n].fi[i]); printit = 1; } } } if (printit) print(nf, RNF, fields); } } #endif core-wrapper-v1.005-prod-src/regex/src/regcomp.c0000644007671600274300000011073612231222064021607 0ustar vladimirrcsbdev#include #include #include #include #include #include #include #include "utils.h" #include "regex2.h" #include "cclass.h" #include "cname.h" /* * parse structure, passed up and down to avoid global variables and * other clumsinesses */ struct parse { char *next; /* next character in RE */ char *end; /* end of string (-> NUL normally) */ int error; /* has an error been seen? */ sop *strip; /* malloced strip */ sopno ssize; /* malloced strip size (allocated) */ sopno slen; /* malloced strip length (used) */ int ncsalloc; /* number of csets allocated */ struct re_guts *g; # define NPAREN 10 /* we need to remember () 1-9 for back refs */ sopno pbegin[NPAREN]; /* -> ( ([0] unused) */ sopno pend[NPAREN]; /* -> ) ([0] unused) */ }; #include "regcomp.ih" static char nuls[10]; /* place to point scanner in event of error */ /* * macros for use with parse structure * BEWARE: these know that the parse structure is named `p' !!! */ #define PEEK() (*p->next) #define PEEK2() (*(p->next+1)) #define MORE() (p->next < p->end) #define MORE2() (p->next+1 < p->end) #define SEE(c) (MORE() && PEEK() == (c)) #define SEETWO(a, b) (MORE() && MORE2() && PEEK() == (a) && PEEK2() == (b)) #define EAT(c) ((SEE(c)) ? (NEXT(), 1) : 0) #define EATTWO(a, b) ((SEETWO(a, b)) ? (NEXT2(), 1) : 0) #define NEXT() (p->next++) #define NEXT2() (p->next += 2) #define NEXTn(n) (p->next += (n)) #define GETNEXT() (*p->next++) #define SETERROR(e) seterr(p, (e)) #define REQUIRE(co, e) ((co) || SETERROR(e)) #define MUSTSEE(c, e) (REQUIRE(MORE() && PEEK() == (c), e)) #define MUSTEAT(c, e) (REQUIRE(MORE() && GETNEXT() == (c), e)) #define MUSTNOTSEE(c, e) (REQUIRE(!MORE() || PEEK() != (c), e)) #define EMIT(op, sopnd) doemit(p, (sop)(op), (size_t)(sopnd)) #define INSERT(op, pos) doinsert(p, (sop)(op), HERE()-(pos)+1, pos) #define AHEAD(pos) dofwd(p, pos, HERE()-(pos)) #define ASTERN(sop, pos) EMIT(sop, HERE()-pos) #define HERE() (p->slen) #define THERE() (p->slen - 1) #define THERETHERE() (p->slen - 2) #define DROP(n) (p->slen -= (n)) #ifndef NDEBUG static int never = 0; /* for use in asserts; shuts lint up */ #else #define never 0 /* some s have bugs too */ #endif /* - rcsb_regcomp - interface for parser and compilation = extern int rcsb_regcomp(regex_t *, const char *, int); = #define REG_BASIC 0000 = #define REG_EXTENDED 0001 = #define REG_ICASE 0002 = #define REG_NOSUB 0004 = #define REG_NEWLINE 0010 = #define REG_NOSPEC 0020 = #define REG_PEND 0040 = #define REG_DUMP 0200 */ int /* 0 success, otherwise REG_something */ rcsb_regcomp(preg, pattern, cflags) regex_t *preg; const char *pattern; int cflags; { struct parse pa; register struct re_guts *g; register struct parse *p = &pa; register int i; register size_t len; #ifdef REDEBUG # define GOODFLAGS(f) (f) #else # define GOODFLAGS(f) ((f)&~REG_DUMP) #endif cflags = GOODFLAGS(cflags); if ((cflags®_EXTENDED) && (cflags®_NOSPEC)) return(REG_INVARG); if (cflags®_PEND) { if (preg->re_endp < pattern) return(REG_INVARG); len = preg->re_endp - pattern; } else len = strlen((char *)pattern); /* do the mallocs early so failure handling is easy */ g = (struct re_guts *)malloc(sizeof(struct re_guts) + (NC-1)*sizeof(cat_t)); if (g == NULL) return(REG_ESPACE); p->ssize = len/(size_t)2*(size_t)3 + (size_t)1; /* ugh */ p->strip = (sop *)malloc(p->ssize * sizeof(sop)); p->slen = 0; if (p->strip == NULL) { free((char *)g); return(REG_ESPACE); } /* set things up */ p->g = g; p->next = (char *)pattern; /* convenience; we do not modify it */ p->end = p->next + len; p->error = 0; p->ncsalloc = 0; for (i = 0; i < NPAREN; i++) { p->pbegin[i] = 0; p->pend[i] = 0; } g->csetsize = NC; g->sets = NULL; g->setbits = NULL; g->ncsets = 0; g->cflags = cflags; g->iflags = 0; g->nbol = 0; g->neol = 0; g->must = NULL; g->mlen = 0; g->nsub = 0; g->ncategories = 1; /* category 0 is "everything else" */ g->categories = &g->catspace[-(CHAR_MIN)]; (void) memset((char *)g->catspace, 0, NC*sizeof(cat_t)); g->backrefs = 0; /* do it */ EMIT(OEND, 0); g->firststate = THERE(); if (cflags®_EXTENDED) p_ere(p, OUT); else if (cflags®_NOSPEC) p_str(p); else p_bre(p, OUT, OUT); EMIT(OEND, 0); g->laststate = THERE(); /* tidy up loose ends and fill things in */ categorize(p, g); stripsnug(p, g); findmust(p, g); g->nplus = pluscount(p, g); g->magic = MAGIC2; preg->re_nsub = g->nsub; preg->re_g = g; preg->re_magic = MAGIC1; #ifndef REDEBUG /* not debugging, so can't rely on the assert() in regexec() */ if (g->iflags&BAD) SETERROR(REG_ASSERT); #endif /* win or lose, we're done */ if (p->error != 0) /* lose */ rcsb_regfree(preg); return(p->error); } /* - p_ere - ERE parser top level, concatenation and alternation == static void p_ere(register struct parse *p, int stop); */ static void p_ere(p, stop) register struct parse *p; int stop; /* character this ERE should end at */ { register char c; register sopno prevback = 0; register sopno prevfwd = 0; register sopno conc; register int first = 1; /* is this the first alternative? */ for (;;) { /* do a bunch of concatenated expressions */ conc = HERE(); while (MORE() && (c = PEEK()) != '|' && c != stop) p_ere_exp(p); REQUIRE(HERE() != conc, REG_EMPTY); /* require nonempty */ if (!EAT('|')) break; /* NOTE BREAK OUT */ if (first) { INSERT(OCH_, conc); /* offset is wrong */ prevfwd = conc; prevback = conc; first = 0; } ASTERN(OOR1, prevback); prevback = THERE(); AHEAD(prevfwd); /* fix previous offset */ prevfwd = HERE(); EMIT(OOR2, 0); /* offset is very wrong */ } if (!first) { /* tail-end fixups */ AHEAD(prevfwd); ASTERN(O_CH, prevback); } assert(!MORE() || SEE(stop)); } /* - p_ere_exp - parse one subERE, an atom possibly followed by a repetition op == static void p_ere_exp(register struct parse *p); */ static void p_ere_exp(p) register struct parse *p; { register char c; register sopno pos; register int count; register int count2; register sopno subno; int wascaret = 0; assert(MORE()); /* caller should have ensured this */ c = GETNEXT(); pos = HERE(); switch (c) { case '(': REQUIRE(MORE(), REG_EPAREN); p->g->nsub++; subno = p->g->nsub; if (subno < NPAREN) p->pbegin[subno] = HERE(); EMIT(OLPAREN, subno); if (!SEE(')')) p_ere(p, ')'); if (subno < NPAREN) { p->pend[subno] = HERE(); assert(p->pend[subno] != 0); } EMIT(ORPAREN, subno); MUSTEAT(')', REG_EPAREN); break; #ifndef POSIX_MISTAKE case ')': /* happens only if no current unmatched ( */ /* * You may ask, why the ifndef? Because I didn't notice * this until slightly too late for 1003.2, and none of the * other 1003.2 regular-expression reviewers noticed it at * all. So an unmatched ) is legal POSIX, at least until * we can get it fixed. */ SETERROR(REG_EPAREN); break; #endif case '^': EMIT(OBOL, 0); p->g->iflags |= USEBOL; p->g->nbol++; wascaret = 1; break; case '$': EMIT(OEOL, 0); p->g->iflags |= USEEOL; p->g->neol++; break; case '|': SETERROR(REG_EMPTY); break; case '*': case '+': case '?': SETERROR(REG_BADRPT); break; case '.': if (p->g->cflags®_NEWLINE) nonnewline(p); else EMIT(OANY, 0); break; case '[': p_bracket(p); break; case '\\': REQUIRE(MORE(), REG_EESCAPE); c = GETNEXT(); ordinary(p, c); break; case '{': /* okay as ordinary except if digit follows */ REQUIRE(!MORE() || !isdigit(PEEK()), REG_BADRPT); /* FALLTHROUGH */ default: ordinary(p, c); break; } if (!MORE()) return; c = PEEK(); /* we call { a repetition if followed by a digit */ if (!( c == '*' || c == '+' || c == '?' || (c == '{' && MORE2() && isdigit(PEEK2())) )) return; /* no repetition, we're done */ NEXT(); REQUIRE(!wascaret, REG_BADRPT); switch (c) { case '*': /* implemented as +? */ /* this case does not require the (y|) trick, noKLUDGE */ INSERT(OPLUS_, pos); ASTERN(O_PLUS, pos); INSERT(OQUEST_, pos); ASTERN(O_QUEST, pos); break; case '+': INSERT(OPLUS_, pos); ASTERN(O_PLUS, pos); break; case '?': /* KLUDGE: emit y? as (y|) until subtle bug gets fixed */ INSERT(OCH_, pos); /* offset slightly wrong */ ASTERN(OOR1, pos); /* this one's right */ AHEAD(pos); /* fix the OCH_ */ EMIT(OOR2, 0); /* offset very wrong... */ AHEAD(THERE()); /* ...so fix it */ ASTERN(O_CH, THERETHERE()); break; case '{': count = p_count(p); if (EAT(',')) { if (isdigit(PEEK())) { count2 = p_count(p); REQUIRE(count <= count2, REG_BADBR); } else /* single number with comma */ count2 = INFINITY; } else /* just a single number */ count2 = count; repeat(p, pos, count, count2); if (!EAT('}')) { /* error heuristics */ while (MORE() && PEEK() != '}') NEXT(); REQUIRE(MORE(), REG_EBRACE); SETERROR(REG_BADBR); } break; } if (!MORE()) return; c = PEEK(); if (!( c == '*' || c == '+' || c == '?' || (c == '{' && MORE2() && isdigit(PEEK2())) ) ) return; SETERROR(REG_BADRPT); } /* - p_str - string (no metacharacters) "parser" == static void p_str(register struct parse *p); */ static void p_str(p) register struct parse *p; { REQUIRE(MORE(), REG_EMPTY); while (MORE()) ordinary(p, GETNEXT()); } /* - p_bre - BRE parser top level, anchoring and concatenation == static void p_bre(register struct parse *p, register int end1, \ == register int end2); * Giving end1 as OUT essentially eliminates the end1/end2 check. * * This implementation is a bit of a kludge, in that a trailing $ is first * taken as an ordinary character and then revised to be an anchor. The * only undesirable side effect is that '$' gets included as a character * category in such cases. This is fairly harmless; not worth fixing. * The amount of lookahead needed to avoid this kludge is excessive. */ static void p_bre(p, end1, end2) register struct parse *p; register int end1; /* first terminating character */ register int end2; /* second terminating character */ { register sopno start = HERE(); register int first = 1; /* first subexpression? */ register int wasdollar = 0; if (EAT('^')) { EMIT(OBOL, 0); p->g->iflags |= USEBOL; p->g->nbol++; } while (MORE() && !SEETWO(end1, end2)) { wasdollar = p_simp_re(p, first); first = 0; } if (wasdollar) { /* oops, that was a trailing anchor */ DROP(1); EMIT(OEOL, 0); p->g->iflags |= USEEOL; p->g->neol++; } REQUIRE(HERE() != start, REG_EMPTY); /* require nonempty */ } /* - p_simp_re - parse a simple RE, an atom possibly followed by a repetition == static int p_simp_re(register struct parse *p, int starordinary); */ static int /* was the simple RE an unbackslashed $? */ p_simp_re(p, starordinary) register struct parse *p; int starordinary; /* is a leading * an ordinary character? */ { register int c; register int count; register int count2; register sopno pos; register int i; register sopno subno; # define BACKSL (1<g->cflags®_NEWLINE) nonnewline(p); else EMIT(OANY, 0); break; case '[': p_bracket(p); break; case BACKSL|'{': SETERROR(REG_BADRPT); break; case BACKSL|'(': p->g->nsub++; subno = p->g->nsub; if (subno < NPAREN) p->pbegin[subno] = HERE(); EMIT(OLPAREN, subno); /* the MORE here is an error heuristic */ if (MORE() && !SEETWO('\\', ')')) p_bre(p, '\\', ')'); if (subno < NPAREN) { p->pend[subno] = HERE(); assert(p->pend[subno] != 0); } EMIT(ORPAREN, subno); REQUIRE(EATTWO('\\', ')'), REG_EPAREN); break; case BACKSL|')': /* should not get here -- must be user */ case BACKSL|'}': SETERROR(REG_EPAREN); break; case BACKSL|'1': case BACKSL|'2': case BACKSL|'3': case BACKSL|'4': case BACKSL|'5': case BACKSL|'6': case BACKSL|'7': case BACKSL|'8': case BACKSL|'9': i = (c&~BACKSL) - '0'; assert(i < NPAREN); if (p->pend[i] != 0) { assert(i <= p->g->nsub); EMIT(OBACK_, i); assert(p->pbegin[i] != 0); assert(OP(p->strip[p->pbegin[i]]) == OLPAREN); assert(OP(p->strip[p->pend[i]]) == ORPAREN); (void) dupl(p, p->pbegin[i]+1, p->pend[i]); EMIT(O_BACK, i); } else SETERROR(REG_ESUBREG); p->g->backrefs = 1; break; case '*': REQUIRE(starordinary, REG_BADRPT); /* FALLTHROUGH */ default: ordinary(p, (char)c); /* takes off BACKSL, if any */ break; } if (EAT('*')) { /* implemented as +? */ /* this case does not require the (y|) trick, noKLUDGE */ INSERT(OPLUS_, pos); ASTERN(O_PLUS, pos); INSERT(OQUEST_, pos); ASTERN(O_QUEST, pos); } else if (EATTWO('\\', '{')) { count = p_count(p); if (EAT(',')) { if (MORE() && isdigit(PEEK())) { count2 = p_count(p); REQUIRE(count <= count2, REG_BADBR); } else /* single number with comma */ count2 = INFINITY; } else /* just a single number */ count2 = count; repeat(p, pos, count, count2); if (!EATTWO('\\', '}')) { /* error heuristics */ while (MORE() && !SEETWO('\\', '}')) NEXT(); REQUIRE(MORE(), REG_EBRACE); SETERROR(REG_BADBR); } } else if (c == (unsigned char)'$') /* $ (but not \$) ends it */ return(1); return(0); } /* - p_count - parse a repetition count == static int p_count(register struct parse *p); */ static int /* the value */ p_count(p) register struct parse *p; { register int count = 0; register int ndigits = 0; while (MORE() && isdigit(PEEK()) && count <= DUPMAX) { count = count*10 + (GETNEXT() - '0'); ndigits++; } REQUIRE(ndigits > 0 && count <= DUPMAX, REG_BADBR); return(count); } /* - p_bracket - parse a bracketed character list == static void p_bracket(register struct parse *p); * * Note a significant property of this code: if the allocset() did SETERROR, * no set operations are done. */ static void p_bracket(p) register struct parse *p; { register cset *cs = allocset(p); register int invert = 0; /* Dept of Truly Sickening Special-Case Kludges */ if (p->next + 5 < p->end && strncmp(p->next, "[:<:]]", 6) == 0) { EMIT(OBOW, 0); NEXTn(6); return; } if (p->next + 5 < p->end && strncmp(p->next, "[:>:]]", 6) == 0) { EMIT(OEOW, 0); NEXTn(6); return; } if (EAT('^')) invert++; /* make note to invert set at end */ if (EAT(']')) CHadd(cs, ']'); else if (EAT('-')) CHadd(cs, '-'); while (MORE() && PEEK() != ']' && !SEETWO('-', ']')) p_b_term(p, cs); if (EAT('-')) CHadd(cs, '-'); MUSTEAT(']', REG_EBRACK); if (p->error != 0) /* don't mess things up further */ return; if (p->g->cflags®_ICASE) { register int i; register int ci; for (i = p->g->csetsize - 1; i >= 0; i--) if (CHIN(cs, i) && isalpha(i)) { ci = othercase(i); if (ci != i) CHadd(cs, ci); } if (cs->multis != NULL) mccase(p, cs); } if (invert) { register int i; for (i = p->g->csetsize - 1; i >= 0; i--) if (CHIN(cs, i)) CHsub(cs, i); else CHadd(cs, i); if (p->g->cflags®_NEWLINE) CHsub(cs, '\n'); if (cs->multis != NULL) mcinvert(p, cs); } assert(cs->multis == NULL); /* xxx */ if (nch(p, cs) == 1) { /* optimize singleton sets */ ordinary(p, firstch(p, cs)); freeset(p, cs); } else EMIT(OANYOF, freezeset(p, cs)); } /* - p_b_term - parse one term of a bracketed character list == static void p_b_term(register struct parse *p, register cset *cs); */ static void p_b_term(p, cs) register struct parse *p; register cset *cs; { register char c; register char start, finish; register int i; /* classify what we've got */ switch ((MORE()) ? PEEK() : '\0') { case '[': c = (MORE2()) ? PEEK2() : '\0'; break; case '-': SETERROR(REG_ERANGE); return; /* NOTE RETURN */ break; default: c = '\0'; break; } switch (c) { case ':': /* character class */ NEXT2(); REQUIRE(MORE(), REG_EBRACK); c = PEEK(); REQUIRE(c != '-' && c != ']', REG_ECTYPE); p_b_cclass(p, cs); REQUIRE(MORE(), REG_EBRACK); REQUIRE(EATTWO(':', ']'), REG_ECTYPE); break; case '=': /* equivalence class */ NEXT2(); REQUIRE(MORE(), REG_EBRACK); c = PEEK(); REQUIRE(c != '-' && c != ']', REG_ECOLLATE); p_b_eclass(p, cs); REQUIRE(MORE(), REG_EBRACK); REQUIRE(EATTWO('=', ']'), REG_ECOLLATE); break; default: /* symbol, ordinary character, or range */ /* xxx revision needed for multichar stuff */ start = p_b_symbol(p); if (SEE('-') && MORE2() && PEEK2() != ']') { /* range */ NEXT(); if (EAT('-')) finish = '-'; else finish = p_b_symbol(p); } else finish = start; /* xxx what about signed chars here... */ REQUIRE(start <= finish, REG_ERANGE); for (i = start; i <= finish; i++) CHadd(cs, i); break; } } /* - p_b_cclass - parse a character-class name and deal with it == static void p_b_cclass(register struct parse *p, register cset *cs); */ static void p_b_cclass(p, cs) register struct parse *p; register cset *cs; { register char *sp = p->next; register struct cclass *cp; register size_t len; register char *u; register char c; while (MORE() && isalpha(PEEK())) NEXT(); len = p->next - sp; for (cp = cclasses; cp->name != NULL; cp++) if (strncmp(cp->name, sp, len) == 0 && cp->name[len] == '\0') break; if (cp->name == NULL) { /* oops, didn't find it */ SETERROR(REG_ECTYPE); return; } u = cp->chars; while ((c = *u++) != '\0') CHadd(cs, c); for (u = cp->multis; *u != '\0'; u += strlen(u) + 1) MCadd(p, cs, u); } /* - p_b_eclass - parse an equivalence-class name and deal with it == static void p_b_eclass(register struct parse *p, register cset *cs); * * This implementation is incomplete. xxx */ static void p_b_eclass(p, cs) register struct parse *p; register cset *cs; { register char c; c = p_b_coll_elem(p, '='); CHadd(cs, c); } /* - p_b_symbol - parse a character or [..]ed multicharacter collating symbol == static char p_b_symbol(register struct parse *p); */ static char /* value of symbol */ p_b_symbol(p) register struct parse *p; { register char value; REQUIRE(MORE(), REG_EBRACK); if (!EATTWO('[', '.')) return(GETNEXT()); /* collating symbol */ value = p_b_coll_elem(p, '.'); REQUIRE(EATTWO('.', ']'), REG_ECOLLATE); return(value); } /* - p_b_coll_elem - parse a collating-element name and look it up == static char p_b_coll_elem(register struct parse *p, int endc); */ static char /* value of collating element */ p_b_coll_elem(p, endc) register struct parse *p; int endc; /* name ended by endc,']' */ { register char *sp = p->next; register struct cname *cp; register int len; while (MORE() && !SEETWO(endc, ']')) NEXT(); if (!MORE()) { SETERROR(REG_EBRACK); return(0); } len = p->next - sp; for (cp = cnames; cp->name != NULL; cp++) if (strncmp(cp->name, sp, len) == 0 && cp->name[len] == '\0') return(cp->code); /* known name */ if (len == 1) return(*sp); /* single character */ SETERROR(REG_ECOLLATE); /* neither */ return(0); } /* - othercase - return the case counterpart of an alphabetic == static char othercase(int ch); */ static char /* if no counterpart, return ch */ othercase(ch) int ch; { assert(isalpha(ch)); if (isupper(ch)) return(tolower(ch)); else if (islower(ch)) return(toupper(ch)); else /* peculiar, but could happen */ return(ch); } /* - bothcases - emit a dualcase version of a two-case character == static void bothcases(register struct parse *p, int ch); * * Boy, is this implementation ever a kludge... */ static void bothcases(p, ch) register struct parse *p; int ch; { register char *oldnext = p->next; register char *oldend = p->end; char bracket[3]; assert(othercase(ch) != ch); /* p_bracket() would recurse */ p->next = bracket; p->end = bracket+2; bracket[0] = ch; bracket[1] = ']'; bracket[2] = '\0'; p_bracket(p); assert(p->next == bracket+2); p->next = oldnext; p->end = oldend; } /* - ordinary - emit an ordinary character == static void ordinary(register struct parse *p, register int ch); */ static void ordinary(p, ch) register struct parse *p; register int ch; { register cat_t *cap = p->g->categories; if ((p->g->cflags®_ICASE) && isalpha(ch) && othercase(ch) != ch) bothcases(p, ch); else { EMIT(OCHAR, (unsigned char)ch); if (cap[ch] == 0) cap[ch] = p->g->ncategories++; } } /* - nonnewline - emit REG_NEWLINE version of OANY == static void nonnewline(register struct parse *p); * * Boy, is this implementation ever a kludge... */ static void nonnewline(p) register struct parse *p; { register char *oldnext = p->next; register char *oldend = p->end; char bracket[4]; p->next = bracket; p->end = bracket+3; bracket[0] = '^'; bracket[1] = '\n'; bracket[2] = ']'; bracket[3] = '\0'; p_bracket(p); assert(p->next == bracket+3); p->next = oldnext; p->end = oldend; } /* - repeat - generate code for a bounded repetition, recursively if needed == static void repeat(register struct parse *p, sopno start, int from, int to); */ static void repeat(p, start, from, to) register struct parse *p; sopno start; /* operand from here to end of strip */ int from; /* repeated from this number */ int to; /* to this number of times (maybe INFINITY) */ { register sopno finish = HERE(); # define N 2 # define INF 3 # define REP(f, t) ((f)*8 + (t)) # define MAP(n) (((n) <= 1) ? (n) : ((n) == INFINITY) ? INF : N) register sopno copy; if (p->error != 0) /* head off possible runaway recursion */ return; assert(from <= to); switch (REP(MAP(from), MAP(to))) { case REP(0, 0): /* must be user doing this */ DROP(finish-start); /* drop the operand */ break; case REP(0, 1): /* as x{1,1}? */ case REP(0, N): /* as x{1,n}? */ case REP(0, INF): /* as x{1,}? */ /* KLUDGE: emit y? as (y|) until subtle bug gets fixed */ INSERT(OCH_, start); /* offset is wrong... */ repeat(p, start+1, 1, to); ASTERN(OOR1, start); AHEAD(start); /* ... fix it */ EMIT(OOR2, 0); AHEAD(THERE()); ASTERN(O_CH, THERETHERE()); break; case REP(1, 1): /* trivial case */ /* done */ break; case REP(1, N): /* as x?x{1,n-1} */ /* KLUDGE: emit y? as (y|) until subtle bug gets fixed */ INSERT(OCH_, start); ASTERN(OOR1, start); AHEAD(start); EMIT(OOR2, 0); /* offset very wrong... */ AHEAD(THERE()); /* ...so fix it */ ASTERN(O_CH, THERETHERE()); copy = dupl(p, start+1, finish+1); assert(copy == finish+4); repeat(p, copy, 1, to-1); break; case REP(1, INF): /* as x+ */ INSERT(OPLUS_, start); ASTERN(O_PLUS, start); break; case REP(N, N): /* as xx{m-1,n-1} */ copy = dupl(p, start, finish); repeat(p, copy, from-1, to-1); break; case REP(N, INF): /* as xx{n-1,INF} */ copy = dupl(p, start, finish); repeat(p, copy, from-1, to); break; default: /* "can't happen" */ SETERROR(REG_ASSERT); /* just in case */ break; } } /* - seterr - set an error condition == static int seterr(register struct parse *p, int e); */ static int /* useless but makes type checking happy */ seterr(p, e) register struct parse *p; int e; { if (p->error == 0) /* keep earliest error condition */ p->error = e; p->next = nuls; /* try to bring things to a halt */ p->end = nuls; return(0); /* make the return value well-defined */ } /* - allocset - allocate a set of characters for [] == static cset *allocset(register struct parse *p); */ static cset * allocset(p) register struct parse *p; { register int no = p->g->ncsets++; register size_t nc; register size_t nbytes; register cset *cs; register size_t css = (size_t)p->g->csetsize; register int i; if (no >= p->ncsalloc) { /* need another column of space */ p->ncsalloc += CHAR_BIT; nc = p->ncsalloc; assert(nc % CHAR_BIT == 0); nbytes = nc / CHAR_BIT * css; if (p->g->sets == NULL) p->g->sets = (cset *)malloc(nc * sizeof(cset)); else p->g->sets = (cset *)realloc((char *)p->g->sets, nc * sizeof(cset)); if (p->g->setbits == NULL) p->g->setbits = (uch *)malloc(nbytes); else { p->g->setbits = (uch *)realloc((char *)p->g->setbits, nbytes); /* xxx this isn't right if setbits is now NULL */ for (i = 0; i < no; i++) p->g->sets[i].ptr = p->g->setbits + css*(i/CHAR_BIT); } if (p->g->sets != NULL && p->g->setbits != NULL) (void) memset((char *)p->g->setbits + (nbytes - css), 0, css); else { no = 0; SETERROR(REG_ESPACE); /* caller's responsibility not to do set ops */ } } assert(p->g->sets != NULL); /* xxx */ cs = &p->g->sets[no]; cs->ptr = p->g->setbits + css*((no)/CHAR_BIT); cs->mask = 1 << ((no) % CHAR_BIT); cs->hash = 0; cs->smultis = 0; cs->multis = NULL; return(cs); } /* - freeset - free a now-unused set == static void freeset(register struct parse *p, register cset *cs); */ static void freeset(p, cs) register struct parse *p; register cset *cs; { register int i; register cset *top = &p->g->sets[p->g->ncsets]; register size_t css = (size_t)p->g->csetsize; for (i = 0; i < css; i++) CHsub(cs, i); if (cs == top-1) /* recover only the easy case */ p->g->ncsets--; } /* - freezeset - final processing on a set of characters == static int freezeset(register struct parse *p, register cset *cs); * * The main task here is merging identical sets. This is usually a waste * of time (although the hash code minimizes the overhead), but can win * big if REG_ICASE is being used. REG_ICASE, by the way, is why the hash * is done using addition rather than xor -- all ASCII [aA] sets xor to * the same value! */ static int /* set number */ freezeset(p, cs) register struct parse *p; register cset *cs; { register uch h = cs->hash; register int i; register cset *top = &p->g->sets[p->g->ncsets]; register cset *cs2; register size_t css = (size_t)p->g->csetsize; /* look for an earlier one which is the same */ for (cs2 = &p->g->sets[0]; cs2 < top; cs2++) if (cs2->hash == h && cs2 != cs) { /* maybe */ for (i = 0; i < css; i++) if (!!CHIN(cs2, i) != !!CHIN(cs, i)) break; /* no */ if (i == css) break; /* yes */ } if (cs2 < top) { /* found one */ freeset(p, cs); cs = cs2; } return((int)(cs - p->g->sets)); } /* - firstch - return first character in a set (which must have at least one) == static int firstch(register struct parse *p, register cset *cs); */ static int /* character; there is no "none" value */ firstch(p, cs) register struct parse *p; register cset *cs; { register int i; register size_t css = (size_t)p->g->csetsize; for (i = 0; i < css; i++) if (CHIN(cs, i)) return((char)i); assert(never); return(0); /* arbitrary */ } /* - nch - number of characters in a set == static int nch(register struct parse *p, register cset *cs); */ static int nch(p, cs) register struct parse *p; register cset *cs; { register int i; register size_t css = (size_t)p->g->csetsize; register int n = 0; for (i = 0; i < css; i++) if (CHIN(cs, i)) n++; return(n); } /* - mcadd - add a collating element to a cset == static void mcadd(register struct parse *p, register cset *cs, \ == register char *cp); */ static void mcadd(p, cs, cp) register struct parse *p; register cset *cs; register char *cp; { register size_t oldend = cs->smultis; cs->smultis += strlen(cp) + 1; if (cs->multis == NULL) cs->multis = malloc(cs->smultis); else cs->multis = realloc(cs->multis, cs->smultis); if (cs->multis == NULL) { SETERROR(REG_ESPACE); return; } (void) strcpy(cs->multis + oldend - 1, cp); cs->multis[cs->smultis - 1] = '\0'; } #if 0 /* - mcsub - subtract a collating element from a cset == static void mcsub(register cset *cs, register char *cp); */ static void mcsub(cs, cp) register cset *cs; register char *cp; { register char *fp = mcfind(cs, cp); register size_t len = strlen(fp); assert(fp != NULL); (void) memmove(fp, fp + len + 1, cs->smultis - (fp + len + 1 - cs->multis)); cs->smultis -= len; if (cs->smultis == 0) { free(cs->multis); cs->multis = NULL; return; } cs->multis = realloc(cs->multis, cs->smultis); assert(cs->multis != NULL); } /* - mcin - is a collating element in a cset? == static int mcin(register cset *cs, register char *cp); */ static int mcin(cs, cp) register cset *cs; register char *cp; { return(mcfind(cs, cp) != NULL); } /* - mcfind - find a collating element in a cset == static char *mcfind(register cset *cs, register char *cp); */ static char * mcfind(cs, cp) register cset *cs; register char *cp; { register char *p; if (cs->multis == NULL) return(NULL); for (p = cs->multis; *p != '\0'; p += strlen(p) + 1) if (strcmp(cp, p) == 0) return(p); return(NULL); } #endif /* - mcinvert - invert the list of collating elements in a cset == static void mcinvert(register struct parse *p, register cset *cs); * * This would have to know the set of possibilities. Implementation * is deferred. */ static void mcinvert(p, cs) register struct parse *p; register cset *cs; { assert(cs->multis == NULL); /* xxx */ } /* - mccase - add case counterparts of the list of collating elements in a cset == static void mccase(register struct parse *p, register cset *cs); * * This would have to know the set of possibilities. Implementation * is deferred. */ static void mccase(p, cs) register struct parse *p; register cset *cs; { assert(cs->multis == NULL); /* xxx */ } /* - isinsets - is this character in any sets? == static int isinsets(register struct re_guts *g, int c); */ static int /* predicate */ isinsets(g, c) register struct re_guts *g; int c; { register uch *col; register int i; register int ncols = (g->ncsets+(CHAR_BIT-1)) / CHAR_BIT; register unsigned uc = (unsigned char)c; for (i = 0, col = g->setbits; i < ncols; i++, col += g->csetsize) if (col[uc] != 0) return(1); return(0); } /* - samesets - are these two characters in exactly the same sets? == static int samesets(register struct re_guts *g, int c1, int c2); */ static int /* predicate */ samesets(g, c1, c2) register struct re_guts *g; int c1; int c2; { register uch *col; register int i; register int ncols = (g->ncsets+(CHAR_BIT-1)) / CHAR_BIT; register unsigned uc1 = (unsigned char)c1; register unsigned uc2 = (unsigned char)c2; for (i = 0, col = g->setbits; i < ncols; i++, col += g->csetsize) if (col[uc1] != col[uc2]) return(0); return(1); } /* - categorize - sort out character categories == static void categorize(struct parse *p, register struct re_guts *g); */ static void categorize(p, g) struct parse *p; register struct re_guts *g; { register cat_t *cats = g->categories; register int c; register int c2; register cat_t cat; /* avoid making error situations worse */ if (p->error != 0) return; for (c = CHAR_MIN; c <= CHAR_MAX; c++) if (cats[c] == 0 && isinsets(g, c)) { cat = g->ncategories++; cats[c] = cat; for (c2 = c+1; c2 <= CHAR_MAX; c2++) if (cats[c2] == 0 && samesets(g, c, c2)) cats[c2] = cat; } } /* - dupl - emit a duplicate of a bunch of sops == static sopno dupl(register struct parse *p, sopno start, sopno finish); */ static sopno /* start of duplicate */ dupl(p, start, finish) register struct parse *p; sopno start; /* from here */ sopno finish; /* to this less one */ { register sopno ret = HERE(); register sopno len = finish - start; assert(finish >= start); if (len == 0) return(ret); enlarge(p, p->ssize + len); /* this many unexpected additions */ assert(p->ssize >= p->slen + len); (void) memcpy((char *)(p->strip + p->slen), (char *)(p->strip + start), (size_t)len*sizeof(sop)); p->slen += len; return(ret); } /* - doemit - emit a strip operator == static void doemit(register struct parse *p, sop op, size_t opnd); * * It might seem better to implement this as a macro with a function as * hard-case backup, but it's just too big and messy unless there are * some changes to the data structures. Maybe later. */ static void doemit(p, op, opnd) register struct parse *p; sop op; size_t opnd; { /* avoid making error situations worse */ if (p->error != 0) return; /* deal with oversize operands ("can't happen", more or less) */ assert(opnd < 1<slen >= p->ssize) enlarge(p, (p->ssize+1) / 2 * 3); /* +50% */ assert(p->slen < p->ssize); /* finally, it's all reduced to the easy case */ p->strip[p->slen++] = SOP(op, opnd); } /* - doinsert - insert a sop into the strip == static void doinsert(register struct parse *p, sop op, size_t opnd, sopno pos); */ static void doinsert(p, op, opnd, pos) register struct parse *p; sop op; size_t opnd; sopno pos; { register sopno sn; register sop s; register int i; /* avoid making error situations worse */ if (p->error != 0) return; sn = HERE(); EMIT(op, opnd); /* do checks, ensure space */ assert(HERE() == sn+1); s = p->strip[sn]; /* adjust paren pointers */ assert(pos > 0); for (i = 1; i < NPAREN; i++) { if (p->pbegin[i] >= pos) { p->pbegin[i]++; } if (p->pend[i] >= pos) { p->pend[i]++; } } memmove((char *)&p->strip[pos+1], (char *)&p->strip[pos], (HERE()-pos-1)*sizeof(sop)); p->strip[pos] = s; } /* - dofwd - complete a forward reference == static void dofwd(register struct parse *p, sopno pos, sop value); */ static void dofwd(p, pos, value) register struct parse *p; register sopno pos; sop value; { /* avoid making error situations worse */ if (p->error != 0) return; assert(value < 1<strip[pos] = OP(p->strip[pos]) | value; } /* - enlarge - enlarge the strip == static void enlarge(register struct parse *p, sopno size); */ static void enlarge(p, size) register struct parse *p; register sopno size; { register sop *sp; if (p->ssize >= size) return; sp = (sop *)realloc(p->strip, size*sizeof(sop)); if (sp == NULL) { SETERROR(REG_ESPACE); return; } p->strip = sp; p->ssize = size; } /* - stripsnug - compact the strip == static void stripsnug(register struct parse *p, register struct re_guts *g); */ static void stripsnug(p, g) register struct parse *p; register struct re_guts *g; { g->nstates = p->slen; g->strip = (sop *)realloc((char *)p->strip, p->slen * sizeof(sop)); if (g->strip == NULL) { SETERROR(REG_ESPACE); g->strip = p->strip; } } /* - findmust - fill in must and mlen with longest mandatory literal string == static void findmust(register struct parse *p, register struct re_guts *g); * * This algorithm could do fancy things like analyzing the operands of | * for common subsequences. Someday. This code is simple and finds most * of the interesting cases. * * Note that must and mlen got initialized during setup. */ static void findmust(p, g) struct parse *p; register struct re_guts *g; { register sop *scan; sop *start = NULL; register sop *newstart = NULL; register sopno newlen; register sop s; register char *cp; register sopno i; /* avoid making error situations worse */ if (p->error != 0) return; /* find the longest OCHAR sequence in strip */ newlen = 0; scan = g->strip + 1; do { s = *scan++; switch (OP(s)) { case OCHAR: /* sequence member */ if (newlen == 0) /* new sequence */ newstart = scan - 1; newlen++; break; case OPLUS_: /* things that don't break one */ case OLPAREN: case ORPAREN: break; case OQUEST_: /* things that must be skipped */ case OCH_: scan--; do { scan += OPND(s); s = *scan; /* assert() interferes w debug printouts */ if (OP(s) != O_QUEST && OP(s) != O_CH && OP(s) != OOR2) { g->iflags |= BAD; return; } } while (OP(s) != O_QUEST && OP(s) != O_CH); /* fallthrough */ default: /* things that break a sequence */ if (newlen > g->mlen) { /* ends one */ start = newstart; g->mlen = newlen; } newlen = 0; break; } } while (OP(s) != OEND); if (g->mlen == 0) /* there isn't one */ return; /* turn it into a character string */ g->must = malloc((size_t)g->mlen + 1); if (g->must == NULL) { /* argh; just forget it */ g->mlen = 0; return; } cp = g->must; scan = start; for (i = g->mlen; i > 0; i--) { while (OP(s = *scan++) != OCHAR) continue; assert(cp < g->must + g->mlen); *cp++ = (char)OPND(s); } assert(cp == g->must + g->mlen); *cp++ = '\0'; /* just on general principles */ } /* - pluscount - count + nesting == static sopno pluscount(register struct parse *p, register struct re_guts *g); */ static sopno /* nesting depth */ pluscount(p, g) struct parse *p; register struct re_guts *g; { register sop *scan; register sop s; register sopno plusnest = 0; register sopno maxnest = 0; if (p->error != 0) return(0); /* there may not be an OEND */ scan = g->strip + 1; do { s = *scan++; switch (OP(s)) { case OPLUS_: plusnest++; break; case O_PLUS: if (plusnest > maxnest) maxnest = plusnest; plusnest--; break; } } while (OP(s) != OEND); if (plusnest != 0) g->iflags |= BAD; return(maxnest); } core-wrapper-v1.005-prod-src/regex/test-regex/0000755007671600274300000000000012231222116021275 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/test-regex/tests0000644007671600274300000003001612231222064022364 0ustar vladimirrcsbdev# regular expression test set # Lines are at least three fields, separated by one or more tabs. "" stands # for an empty field. First field is an RE. Second field is flags. If # C flag given, regcomp() is expected to fail, and the third field is the # error name (minus the leading REG_). # # Otherwise it is expected to succeed, and the third field is the string to # try matching it against. If there is no fourth field, the match is # expected to fail. If there is a fourth field, it is the substring that # the RE is expected to match. If there is a fifth field, it is a comma- # separated list of what the subexpressions should match, with - indicating # no match for that one. In both the fourth and fifth fields, a (sub)field # starting with @ indicates that the (sub)expression is expected to match # a null string followed by the stuff after the @; this provides a way to # test where null strings match. The character `N' in REs and strings # is newline, `S' is space, `T' is tab, `Z' is NUL. # # The full list of flags: # - placeholder, does nothing # b RE is a BRE, not an ERE # & try it as both an ERE and a BRE # C regcomp() error expected, third field is error name # i REG_ICASE # m ("mundane") REG_NOSPEC # s REG_NOSUB (not really testable) # n REG_NEWLINE # ^ REG_NOTBOL # $ REG_NOTEOL # # REG_STARTEND (see below) # p REG_PEND # # For REG_STARTEND, the start/end offsets are those of the substring # enclosed in (). # basics a & a a abc & abc abc abc|de - abc abc a|b|c - abc a # parentheses and perversions thereof a(b)c - abc abc a\(b\)c b abc abc a( C EPAREN a( b a( a( a\( - a( a( a\( bC EPAREN a\(b bC EPAREN a(b C EPAREN a(b b a(b a(b # gag me with a right parenthesis -- 1003.2 goofed here (my fault, partly) a) - a) a) ) - ) ) # end gagging (in a just world, those *should* give EPAREN) a) b a) a) a\) bC EPAREN \) bC EPAREN a()b - ab ab a\(\)b b ab ab # anchoring and REG_NEWLINE ^abc$ & abc abc a^b - a^b a^b b a^b a^b a$b - a$b a$b b a$b a$b ^ & abc @abc $ & abc @ ^$ & "" @ $^ - "" @ \($\)\(^\) b "" @ # stop retching, those are legitimate (although disgusting) ^^ - "" @ $$ - "" @ b$ & abNc b$ &n abNc b ^b$ & aNbNc ^b$ &n aNbNc b ^$ &n aNNb @Nb ^$ n abc ^$ n abcN @ $^ n aNNb @Nb \($\)\(^\) bn aNNb @Nb ^^ n^ aNNb @Nb $$ n aNNb @NN ^a ^ a a$ $ a ^a ^n aNb ^b ^n aNb b a$ $n bNa b$ $n bNa b a*(^b$)c* - b b a*\(^b$\)c* b b b # certain syntax errors and non-errors | C EMPTY | b | | * C BADRPT * b * * + C BADRPT ? C BADRPT "" &C EMPTY () - abc @abc \(\) b abc @abc a||b C EMPTY |ab C EMPTY ab| C EMPTY (|a)b C EMPTY (a|)b C EMPTY (*a) C BADRPT (+a) C BADRPT (?a) C BADRPT ({1}a) C BADRPT \(\{1\}a\) bC BADRPT (a|*b) C BADRPT (a|+b) C BADRPT (a|?b) C BADRPT (a|{1}b) C BADRPT ^* C BADRPT ^* b * * ^+ C BADRPT ^? C BADRPT ^{1} C BADRPT ^\{1\} bC BADRPT # metacharacters, backslashes a.c & abc abc a[bc]d & abd abd a\*c & a*c a*c a\\b & a\b a\b a\\\*b & a\*b a\*b a\bc & abc abc a\ &C EESCAPE a\\bc & a\bc a\bc \{ bC BADRPT a\[b & a[b a[b a[b &C EBRACK # trailing $ is a peculiar special case for the BRE code a$ & a a a$ & a$ a\$ & a a\$ & a$ a$ a\\$ & a a\\$ & a$ a\\$ & a\$ a\\$ & a\ a\ # back references, ugh a\(b\)\2c bC ESUBREG a\(b\1\)c bC ESUBREG a\(b*\)c\1d b abbcbbd abbcbbd bb a\(b*\)c\1d b abbcbd a\(b*\)c\1d b abbcbbbd ^\(.\)\1 b abc a\([bc]\)\1d b abcdabbd abbd b a\(\([bc]\)\2\)*d b abbccd abbccd a\(\([bc]\)\2\)*d b abbcbd # actually, this next one probably ought to fail, but the spec is unclear a\(\(b\)*\2\)*d b abbbd abbbd # here is a case that no NFA implementation does right \(ab*\)[ab]*\1 b ababaaa ababaaa a # check out normal matching in the presence of back refs \(a\)\1bcd b aabcd aabcd \(a\)\1bc*d b aabcd aabcd \(a\)\1bc*d b aabd aabd \(a\)\1bc*d b aabcccd aabcccd \(a\)\1bc*[ce]d b aabcccd aabcccd ^\(a\)\1b\(c\)*cd$ b aabcccd aabcccd # ordinary repetitions ab*c & abc abc ab+c - abc abc ab?c - abc abc a\(*\)b b a*b a*b a\(**\)b b ab ab a\(***\)b bC BADRPT *a b *a *a **a b a a ***a bC BADRPT # the dreaded bounded repetitions { & { { {abc & {abc {abc {1 C BADRPT {1} C BADRPT a{b & a{b a{b a{1}b - ab ab a\{1\}b b ab ab a{1,}b - ab ab a\{1,\}b b ab ab a{1,2}b - aab aab a\{1,2\}b b aab aab a{1 C EBRACE a\{1 bC EBRACE a{1a C EBRACE a\{1a bC EBRACE a{1a} C BADBR a\{1a\} bC BADBR a{,2} - a{,2} a{,2} a\{,2\} bC BADBR a{,} - a{,} a{,} a\{,\} bC BADBR a{1,x} C BADBR a\{1,x\} bC BADBR a{1,x C EBRACE a\{1,x bC EBRACE a{300} C BADBR a\{300\} bC BADBR a{1,0} C BADBR a\{1,0\} bC BADBR ab{0,0}c - abcac ac ab\{0,0\}c b abcac ac ab{0,1}c - abcac abc ab\{0,1\}c b abcac abc ab{0,3}c - abbcac abbc ab\{0,3\}c b abbcac abbc ab{1,1}c - acabc abc ab\{1,1\}c b acabc abc ab{1,3}c - acabc abc ab\{1,3\}c b acabc abc ab{2,2}c - abcabbc abbc ab\{2,2\}c b abcabbc abbc ab{2,4}c - abcabbc abbc ab\{2,4\}c b abcabbc abbc ((a{1,10}){1,10}){1,10} - a a a,a # multiple repetitions a** &C BADRPT a++ C BADRPT a?? C BADRPT a*+ C BADRPT a*? C BADRPT a+* C BADRPT a+? C BADRPT a?* C BADRPT a?+ C BADRPT a{1}{1} C BADRPT a*{1} C BADRPT a+{1} C BADRPT a?{1} C BADRPT a{1}* C BADRPT a{1}+ C BADRPT a{1}? C BADRPT a*{b} - a{b} a{b} a\{1\}\{1\} bC BADRPT a*\{1\} bC BADRPT a\{1\}* bC BADRPT # brackets, and numerous perversions thereof a[b]c & abc abc a[ab]c & abc abc a[^ab]c & adc adc a[]b]c & a]c a]c a[[b]c & a[c a[c a[-b]c & a-c a-c a[^]b]c & adc adc a[^-b]c & adc adc a[b-]c & a-c a-c a[b &C EBRACK a[] &C EBRACK a[1-3]c & a2c a2c a[3-1]c &C ERANGE a[1-3-5]c &C ERANGE a[[.-.]--]c & a-c a-c a[1- &C ERANGE a[[. &C EBRACK a[[.x &C EBRACK a[[.x. &C EBRACK a[[.x.] &C EBRACK a[[.x.]] & ax ax a[[.x,.]] &C ECOLLATE a[[.one.]]b & a1b a1b a[[.notdef.]]b &C ECOLLATE a[[.].]]b & a]b a]b a[[:alpha:]]c & abc abc a[[:notdef:]]c &C ECTYPE a[[: &C EBRACK a[[:alpha &C EBRACK a[[:alpha:] &C EBRACK a[[:alpha,:] &C ECTYPE a[[:]:]]b &C ECTYPE a[[:-:]]b &C ECTYPE a[[:alph:]] &C ECTYPE a[[:alphabet:]] &C ECTYPE [[:alnum:]]+ - -%@a0X- a0X [[:alpha:]]+ - -%@aX0- aX [[:blank:]]+ - aSSTb SST [[:cntrl:]]+ - aNTb NT [[:digit:]]+ - a019b 019 [[:graph:]]+ - Sa%bS a%b [[:lower:]]+ - AabC ab [[:print:]]+ - NaSbN aSb [[:punct:]]+ - S%-&T %-& [[:space:]]+ - aSNTb SNT [[:upper:]]+ - aBCd BC [[:xdigit:]]+ - p0f3Cq 0f3C a[[=b=]]c & abc abc a[[= &C EBRACK a[[=b &C EBRACK a[[=b= &C EBRACK a[[=b=] &C EBRACK a[[=b,=]] &C ECOLLATE a[[=one=]]b & a1b a1b # complexities a(((b)))c - abc abc a(b|(c))d - abd abd a(b*|c)d - abbd abbd # just gotta have one DFA-buster, of course a[ab]{20} - aaaaabaaaabaaaabaaaab aaaaabaaaabaaaabaaaab # and an inline expansion in case somebody gets tricky a[ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab] - aaaaabaaaabaaaabaaaab aaaaabaaaabaaaabaaaab # and in case somebody just slips in an NFA... a[ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab][ab](wee|week)(knights|night) - aaaaabaaaabaaaabaaaabweeknights aaaaabaaaabaaaabaaaabweeknights # fish for anomalies as the number of states passes 32 12345678901234567890123456789 - a12345678901234567890123456789b 12345678901234567890123456789 123456789012345678901234567890 - a123456789012345678901234567890b 123456789012345678901234567890 1234567890123456789012345678901 - a1234567890123456789012345678901b 1234567890123456789012345678901 12345678901234567890123456789012 - a12345678901234567890123456789012b 12345678901234567890123456789012 123456789012345678901234567890123 - a123456789012345678901234567890123b 123456789012345678901234567890123 # and one really big one, beyond any plausible word width 1234567890123456789012345678901234567890123456789012345678901234567890 - a1234567890123456789012345678901234567890123456789012345678901234567890b 1234567890123456789012345678901234567890123456789012345678901234567890 # fish for problems as brackets go past 8 [ab][cd][ef][gh][ij][kl][mn] - xacegikmoq acegikm [ab][cd][ef][gh][ij][kl][mn][op] - xacegikmoq acegikmo [ab][cd][ef][gh][ij][kl][mn][op][qr] - xacegikmoqy acegikmoq [ab][cd][ef][gh][ij][kl][mn][op][q] - xacegikmoqy acegikmoq # subtleties of matching abc & xabcy abc a\(b\)?c\1d b acd aBc i Abc Abc a[Bc]*d i abBCcd abBCcd 0[[:upper:]]1 &i 0a1 0a1 0[[:lower:]]1 &i 0A1 0A1 a[^b]c &i abc a[^b]c &i aBc a[^b]c &i adc adc [a]b[c] - abc abc [a]b[a] - aba aba [abc]b[abc] - abc abc [abc]b[abd] - abd abd a(b?c)+d - accd accd (wee|week)(knights|night) - weeknights weeknights (we|wee|week|frob)(knights|night|day) - weeknights weeknights a[bc]d - xyzaaabcaababdacd abd a[ab]c - aaabc abc abc s abc abc a* & b @b # Let's have some fun -- try to match a C comment. # first the obvious, which looks okay at first glance... /\*.*\*/ - /*x*/ /*x*/ # but... /\*.*\*/ - /*x*/y/*z*/ /*x*/y/*z*/ # okay, we must not match */ inside; try to do that... /\*([^*]|\*[^/])*\*/ - /*x*/ /*x*/ /\*([^*]|\*[^/])*\*/ - /*x*/y/*z*/ /*x*/ # but... /\*([^*]|\*[^/])*\*/ - /*x**/y/*z*/ /*x**/y/*z*/ # and a still fancier version, which does it right (I think)... /\*([^*]|\*+[^*/])*\*+/ - /*x*/ /*x*/ /\*([^*]|\*+[^*/])*\*+/ - /*x*/y/*z*/ /*x*/ /\*([^*]|\*+[^*/])*\*+/ - /*x**/y/*z*/ /*x**/ /\*([^*]|\*+[^*/])*\*+/ - /*x****/y/*z*/ /*x****/ /\*([^*]|\*+[^*/])*\*+/ - /*x**x*/y/*z*/ /*x**x*/ /\*([^*]|\*+[^*/])*\*+/ - /*x***x/y/*z*/ /*x***x/y/*z*/ # subexpressions .* - abc abc - a(b)(c)d - abcd abcd b,c a(((b)))c - abc abc b,b,b a(b|(c))d - abd abd b,- a(b*|c|e)d - abbd abbd bb a(b*|c|e)d - acd acd c a(b*|c|e)d - ad ad @d a(b?)c - abc abc b a(b?)c - ac ac @c a(b+)c - abc abc b a(b+)c - abbbc abbbc bbb a(b*)c - ac ac @c (a|ab)(bc([de]+)f|cde) - abcdef abcdef a,bcdef,de # the regression tester only asks for 9 subexpressions a(b)(c)(d)(e)(f)(g)(h)(i)(j)k - abcdefghijk abcdefghijk b,c,d,e,f,g,h,i,j a(b)(c)(d)(e)(f)(g)(h)(i)(j)(k)l - abcdefghijkl abcdefghijkl b,c,d,e,f,g,h,i,j,k a([bc]?)c - abc abc b a([bc]?)c - ac ac @c a([bc]+)c - abc abc b a([bc]+)c - abcc abcc bc a([bc]+)bc - abcbc abcbc bc a(bb+|b)b - abb abb b a(bbb+|bb+|b)b - abb abb b a(bbb+|bb+|b)b - abbb abbb bb a(bbb+|bb+|b)bb - abbb abbb b (.*).* - abcdef abcdef abcdef (a*)* - bc @b @b # do we get the right subexpression when it is used more than once? a(b|c)*d - ad ad - a(b|c)*d - abcd abcd c a(b|c)+d - abd abd b a(b|c)+d - abcd abcd c a(b|c?)+d - ad ad @d a(b|c?)+d - abcd abcd @d a(b|c){0,0}d - ad ad - a(b|c){0,1}d - ad ad - a(b|c){0,1}d - abd abd b a(b|c){0,2}d - ad ad - a(b|c){0,2}d - abcd abcd c a(b|c){0,}d - ad ad - a(b|c){0,}d - abcd abcd c a(b|c){1,1}d - abd abd b a(b|c){1,1}d - acd acd c a(b|c){1,2}d - abd abd b a(b|c){1,2}d - abcd abcd c a(b|c){1,}d - abd abd b a(b|c){1,}d - abcd abcd c a(b|c){2,2}d - acbd acbd b a(b|c){2,2}d - abcd abcd c a(b|c){2,4}d - abcd abcd c a(b|c){2,4}d - abcbd abcbd b a(b|c){2,4}d - abcbcd abcbcd c a(b|c){2,}d - abcd abcd c a(b|c){2,}d - abcbd abcbd b a(b+|((c)*))+d - abd abd @d,@d,- a(b+|((c)*))+d - abcd abcd @d,@d,- # check out the STARTEND option [abc] &# a(b)c b [abc] &# a(d)c [abc] &# a(bc)d b [abc] &# a(dc)d c . &# a()c b.*c &# b(bc)c bc b.* &# b(bc)c bc .*c &# b(bc)c bc # plain strings, with the NOSPEC flag abc m abc abc abc m xabcy abc abc m xyz a*b m aba*b a*b a*b m ab "" mC EMPTY # cases involving NULs aZb & a a aZb &p a aZb &p# (aZb) aZb aZ*b &p# (ab) ab a.b &# (aZb) aZb a.* &# (aZb)c aZb # word boundaries (ick) [[:<:]]a & a a [[:<:]]a & ba [[:<:]]a & -a a a[[:>:]] & a a a[[:>:]] & ab a[[:>:]] & a- a [[:<:]]a.c[[:>:]] & axcd-dayc-dazce-abc abc [[:<:]]a.c[[:>:]] & axcd-dayc-dazce-abc-q abc [[:<:]]a.c[[:>:]] & axc-dayc-dazce-abc axc [[:<:]]b.c[[:>:]] & a_bxc-byc_d-bzc-q bzc [[:<:]].x..[[:>:]] & y_xa_-_xb_y-_xc_-axdc _xc_ [[:<:]]a_b[[:>:]] & x_a_b # past problems, and suspected problems (A[1])|(A[2])|(A[3])|(A[4])|(A[5])|(A[6])|(A[7])|(A[8])|(A[9])|(A[A]) - A1 A1 abcdefghijklmnop i abcdefghijklmnop abcdefghijklmnop abcdefghijklmnopqrstuv i abcdefghijklmnopqrstuv abcdefghijklmnopqrstuv (ALAK)|(ALT[AB])|(CC[123]1)|(CM[123]1)|(GAMC)|(LC[23][EO ])|(SEM[1234])|(SL[ES][12])|(SLWW)|(SLF )|(SLDT)|(VWH[12])|(WH[34][EW])|(WP1[ESN]) - CC11 CC11 CC[13]1|a{21}[23][EO][123][Es][12]a{15}aa[34][EW]aaaaaaa[X]a - CC11 CC11 Char \([a-z0-9_]*\)\[.* b Char xyz[k Char xyz[k xyz a?b - ab ab -\{0,1\}[0-9]*$ b -5 -5 a*a*a*a*a*a*a* & aaaaaa aaaaaa core-wrapper-v1.005-prod-src/regex/lib/0000755007671600274300000000000012231222116017754 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/bin/0000755007671600274300000000000012231222116017756 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/obj/0000755007671600274300000000000012231222116017760 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/regex/regex.70000644007671600274300000002304412231222064020415 0ustar vladimirrcsbdev.TH REGEX 7 "25 Oct 1995" .BY "Henry Spencer" .SH NAME regex \- POSIX 1003.2 regular expressions .SH DESCRIPTION Regular expressions (``RE''s), as defined in POSIX 1003.2, come in two forms: modern REs (roughly those of .IR egrep ; 1003.2 calls these ``extended'' REs) and obsolete REs (roughly those of .IR ed ; 1003.2 ``basic'' REs). Obsolete REs mostly exist for backward compatibility in some old programs; they will be discussed at the end. 1003.2 leaves some aspects of RE syntax and semantics open; `\(dg' marks decisions on these aspects that may not be fully portable to other 1003.2 implementations. .PP A (modern) RE is one\(dg or more non-empty\(dg \fIbranches\fR, separated by `|'. It matches anything that matches one of the branches. .PP A branch is one\(dg or more \fIpieces\fR, concatenated. It matches a match for the first, followed by a match for the second, etc. .PP A piece is an \fIatom\fR possibly followed by a single\(dg `*', `+', `?', or \fIbound\fR. An atom followed by `*' matches a sequence of 0 or more matches of the atom. An atom followed by `+' matches a sequence of 1 or more matches of the atom. An atom followed by `?' matches a sequence of 0 or 1 matches of the atom. .PP A \fIbound\fR is `{' followed by an unsigned decimal integer, possibly followed by `,' possibly followed by another unsigned decimal integer, always followed by `}'. The integers must lie between 0 and RE_DUP_MAX (255\(dg) inclusive, and if there are two of them, the first may not exceed the second. An atom followed by a bound containing one integer \fIi\fR and no comma matches a sequence of exactly \fIi\fR matches of the atom. An atom followed by a bound containing one integer \fIi\fR and a comma matches a sequence of \fIi\fR or more matches of the atom. An atom followed by a bound containing two integers \fIi\fR and \fIj\fR matches a sequence of \fIi\fR through \fIj\fR (inclusive) matches of the atom. .PP An atom is a regular expression enclosed in `()' (matching a match for the regular expression), an empty set of `()' (matching the null string)\(dg, a \fIbracket expression\fR (see below), `.' (matching any single character), `^' (matching the null string at the beginning of a line), `$' (matching the null string at the end of a line), a `\e' followed by one of the characters `^.[$()|*+?{\e' (matching that character taken as an ordinary character), a `\e' followed by any other character\(dg (matching that character taken as an ordinary character, as if the `\e' had not been present\(dg), or a single character with no other significance (matching that character). A `{' followed by a character other than a digit is an ordinary character, not the beginning of a bound\(dg. It is illegal to end an RE with `\e'. .PP A \fIbracket expression\fR is a list of characters enclosed in `[]'. It normally matches any single character from the list (but see below). If the list begins with `^', it matches any single character (but see below) \fInot\fR from the rest of the list. If two characters in the list are separated by `\-', this is shorthand for the full \fIrange\fR of characters between those two (inclusive) in the collating sequence, e.g. `[0\-9]' in ASCII matches any decimal digit. It is illegal\(dg for two ranges to share an endpoint, e.g. `a\-c\-e'. Ranges are very collating-sequence-dependent, and portable programs should avoid relying on them. .PP To include a literal `]' in the list, make it the first character (following a possible `^'). To include a literal `\-', make it the first or last character, or the second endpoint of a range. To use a literal `\-' as the first endpoint of a range, enclose it in `[.' and `.]' to make it a collating element (see below). With the exception of these and some combinations using `[' (see next paragraphs), all other special characters, including `\e', lose their special significance within a bracket expression. .PP Within a bracket expression, a collating element (a character, a multi-character sequence that collates as if it were a single character, or a collating-sequence name for either) enclosed in `[.' and `.]' stands for the sequence of characters of that collating element. The sequence is a single element of the bracket expression's list. A bracket expression containing a multi-character collating element can thus match more than one character, e.g. if the collating sequence includes a `ch' collating element, then the RE `[[.ch.]]*c' matches the first five characters of `chchcc'. .PP Within a bracket expression, a collating element enclosed in `[=' and `=]' is an equivalence class, standing for the sequences of characters of all collating elements equivalent to that one, including itself. (If there are no other equivalent collating elements, the treatment is as if the enclosing delimiters were `[.' and `.]'.) For example, if o and \o'o^' are the members of an equivalence class, then `[[=o=]]', `[[=\o'o^'=]]', and `[o\o'o^']' are all synonymous. An equivalence class may not\(dg be an endpoint of a range. .PP Within a bracket expression, the name of a \fIcharacter class\fR enclosed in `[:' and `:]' stands for the list of all characters belonging to that class. Standard character class names are: .PP .RS .nf .ta 3c 6c 9c alnum digit punct alpha graph space blank lower upper cntrl print xdigit .fi .RE .PP These stand for the character classes defined in .IR ctype (3). A locale may provide others. A character class may not be used as an endpoint of a range. .PP There are two special cases\(dg of bracket expressions: the bracket expressions `[[:<:]]' and `[[:>:]]' match the null string at the beginning and end of a word respectively. A word is defined as a sequence of word characters which is neither preceded nor followed by word characters. A word character is an .I alnum character (as defined by .IR ctype (3)) or an underscore. This is an extension, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. .PP In the event that an RE could match more than one substring of a given string, the RE matches the one starting earliest in the string. If the RE could match more than one substring starting at that point, it matches the longest. Subexpressions also match the longest possible substrings, subject to the constraint that the whole match be as long as possible, with subexpressions starting earlier in the RE taking priority over ones starting later. Note that higher-level subexpressions thus take priority over their lower-level component subexpressions. .PP Match lengths are measured in characters, not collating elements. A null string is considered longer than no match at all. For example, `bb*' matches the three middle characters of `abbbc', `(wee|week)(knights|nights)' matches all ten characters of `weeknights', when `(.*).*' is matched against `abc' the parenthesized subexpression matches all three characters, and when `(a*)*' is matched against `bc' both the whole RE and the parenthesized subexpression match the null string. .PP If case-independent matching is specified, the effect is much as if all case distinctions had vanished from the alphabet. When an alphabetic that exists in multiple cases appears as an ordinary character outside a bracket expression, it is effectively transformed into a bracket expression containing both cases, e.g. `x' becomes `[xX]'. When it appears inside a bracket expression, all case counterparts of it are added to the bracket expression, so that (e.g.) `[x]' becomes `[xX]' and `[^x]' becomes `[^xX]'. .PP No particular limit is imposed on the length of REs\(dg. Programs intended to be portable should not employ REs longer than 256 bytes, as an implementation can refuse to accept such REs and remain POSIX-compliant. .PP Obsolete (``basic'') regular expressions differ in several respects. `|', `+', and `?' are ordinary characters and there is no equivalent for their functionality. The delimiters for bounds are `\e{' and `\e}', with `{' and `}' by themselves ordinary characters. The parentheses for nested subexpressions are `\e(' and `\e)', with `(' and `)' by themselves ordinary characters. `^' is an ordinary character except at the beginning of the RE or\(dg the beginning of a parenthesized subexpression, `$' is an ordinary character except at the end of the RE or\(dg the end of a parenthesized subexpression, and `*' is an ordinary character if it appears at the beginning of the RE or the beginning of a parenthesized subexpression (after a possible leading `^'). Finally, there is one new type of atom, a \fIback reference\fR: `\e' followed by a non-zero decimal digit \fId\fR matches the same sequence of characters matched by the \fId\fRth parenthesized subexpression (numbering subexpressions by the positions of their opening parentheses, left to right), so that (e.g.) `\e([bc]\e)\e1' matches `bb' or `cc' but not `bc'. .SH SEE ALSO regex(3) .PP POSIX 1003.2, section 2.8 (Regular Expression Notation). .SH HISTORY Written by Henry Spencer, based on the 1003.2 spec. .SH BUGS Having two kinds of REs is a botch. .PP The current 1003.2 spec says that `)' is an ordinary character in the absence of an unmatched `('; this was an unintentional result of a wording error, and change is likely. Avoid relying on it. .PP Back references are a dreadful botch, posing major problems for efficient implementations. They are also somewhat vaguely defined (does `a\e(\e(b\e)*\e2\e)*d' match `abbbd'?). Avoid using them. .PP 1003.2's specification of case-independent matching is vague. The ``one case implies all cases'' definition given above is current consensus among implementors as to the right interpretation. .PP The syntax for word boundaries is incredibly ugly. core-wrapper-v1.005-prod-src/regex/.project0000644007671600274300000000451512231222064020664 0ustar vladimirrcsbdev regex-v2.2 org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, org.eclipse.cdt.make.core.cleanBuildTarget org.eclipse.cdt.make.core.enableCleanBuild true ?name? org.eclipse.cdt.make.core.append_environment true org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.buildLocation ${workspace_loc:/regex-v2.2/Debug} org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.fullBuildTarget org.eclipse.cdt.make.core.autoBuildTarget org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder org.eclipse.cdt.managedbuilder.core.ScannerConfigNature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.core.cnature core-wrapper-v1.005-prod-src/regex/SConscript0000644007671600274300000000177712231222065021237 0ustar vladimirrcsbdev# # SConscript for regex-v2.2 # Created: Aug 16, 2006 - Jdw # Updated: Aug 23, 2006 - Jdw # Add object install # Mar 30, 2011 - jdw clone environment - ## Import('env') env=env.Clone() # #if (len(env.subst('$MYDEBUG')) > 0): # dict = env.Dictionary() # for k,v in dict.items(): # print k, " = ", str(v) # libName = 'regex' libSrcList =['src/regcomp.c', 'src/regexec.c', 'src/regerror.c', 'src/regfree.c'] libObjList = [s.replace('.c','.o') for s in libSrcList] libIncList =['include/regex.h'] myLib=env.Library(libName,libSrcList) # # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-lib','install-include','install-obj') # core-wrapper-v1.005-prod-src/regex/README0000644007671600274300000000234312231222065020073 0ustar vladimirrcsbdevalpha3.8 release. Tue Aug 10 15:51:48 EDT 1999 henry@spsystems.net (formerly henry@zoo.toronto.edu) See WHATSNEW for change listing. installation notes: -------- Read the comments at the beginning of Makefile before running. Utils.h contains some things that just might have to be modified on some systems, as well as a nested include (ugh) of . The "fake" directory contains quick-and-dirty fakes for some header files and routines that old systems may not have. Note also that -DUSEBCOPY will make utils.h substitute bcopy() for memmove(). After that, "make r" will build regcomp.o, regexec.o, regfree.o, and regerror.o (the actual routines), bundle them together into a test program, and run regression tests on them. No output is good output. "make lib" builds just the .o files for the actual routines (when you're happy with testing and have adjusted CFLAGS for production), and puts them together into libregex.a. You can pick up either the library or *.o ("make lib" makes sure there are no other .o files left around to confuse things). Main.c, debug.c, split.c are used for regression testing but are not part of the RE routines themselves. Regex.h goes in /usr/include. All other .h files are internal only. -------- core-wrapper-v1.005-prod-src/regex/WHATSNEW0000644007671600274300000001365112231222065020402 0ustar vladimirrcsbdevNew in alpha3.8: Bug fix for signed/unsigned mixup, found and fixed by the FreeBSD folks. New in alpha3.7: A bit of cleanup aimed at maximizing portability, possibly at slight cost in efficiency. "ul" suffixes and "unsigned long" no longer appear, in particular. New in alpha3.6: A couple more portability glitches fixed. New in alpha3.5: Active development of this code has been stopped -- I'm working on a complete reimplementation -- but folks have found some minor portability glitches and the like, hence this release to fix them. One penalty: slightly reduced compatibility with old compilers, because the ANSI C `unsigned long' type and `ul' constant suffix are used in a few places (I could avoid this but it would be considerably more work). New in alpha3.4: The complex bug alluded to below has been fixed (in a slightly kludgey temporary way that may hurt efficiency a bit; this is another "get it out the door for 4.4" release). The tests at the end of the tests file have accordingly been uncommented. The primary sign of the bug was that something like a?b matching ab matched b rather than ab. (The bug was essentially specific to this exact situation, else it would have shown up earlier.) New in alpha3.3: The definition of word boundaries has been altered slightly, to more closely match the usual programming notion that "_" is an alphabetic. Stuff used for pre-ANSI systems is now in a subdir, and the makefile no longer alludes to it in mysterious ways. The makefile has generally been cleaned up some. Fixes have been made (again!) so that the regression test will run without -DREDEBUG, at the cost of weaker checking. A workaround for a bug in some folks' has been added. And some more things have been added to tests, including a couple right at the end which are commented out because the code currently flunks them (complex bug; fix coming). Plus the usual minor cleanup. New in alpha3.2: Assorted bits of cleanup and portability improvement (the development base is now a BSDI system using GCC instead of an ancient Sun system, and the newer compiler exposed some glitches). Fix for a serious bug that affected REs using many [] (including REG_ICASE REs because of the way they are implemented), *sometimes*, depending on memory-allocation patterns. The header-file prototypes no longer name the parameters, avoiding possible name conflicts. The possibility that some clot has defined CHAR_MIN as (say) `-128' instead of `(-128)' is now handled gracefully. "uchar" is no longer used as an internal type name (too many people have the same idea). Still the same old lousy performance, alas. New in alpha3.1: Basically nothing, this release is just a bookkeeping convenience. Stay tuned. New in alpha3.0: Performance is no better, alas, but some fixes have been made and some functionality has been added. (This is basically the "get it out the door in time for 4.4" release.) One bug fix: regfree() didn't free the main internal structure (how embarrassing). It is now possible to put NULs in either the RE or the target string, using (resp.) a new REG_PEND flag and the old REG_STARTEND flag. The REG_NOSPEC flag to regcomp() makes all characters ordinary, so you can match a literal string easily (this will become more useful when performance improves!). There are now primitives to match beginnings and ends of words, although the syntax is disgusting and so is the implementation. The REG_ATOI debugging interface has changed a bit. And there has been considerable internal cleanup of various kinds. New in alpha2.3: Split change list out of README, and moved flags notes into Makefile. Macro-ized the name of regex(7) in regex(3), since it has to change for 4.4BSD. Cleanup work in engine.c, and some new regression tests to catch tricky cases thereof. New in alpha2.2: Out-of-date manpages updated. Regerror() acquires two small extensions -- REG_ITOA and REG_ATOI -- which avoid debugging kludges in my own test program and might be useful to others for similar purposes. The regression test will now compile (and run) without REDEBUG. The BRE \$ bug is fixed. Most uses of "uchar" are gone; it's all chars now. Char/uchar parameters are now written int/unsigned, to avoid possible portability problems with unpromoted parameters. Some unsigned casts have been introduced to minimize portability problems with shifting into sign bits. New in alpha2.1: Lots of little stuff, cleanup and fixes. The one big thing is that regex.h is now generated, using mkh, rather than being supplied in the distribution; due to circularities in dependencies, you have to build regex.h explicitly by "make h". The two known bugs have been fixed (and the regression test now checks for them), as has a problem with assertions not being suppressed in the absence of REDEBUG. No performance work yet. New in alpha2: Backslash-anything is an ordinary character, not an error (except, of course, for the handful of backslashed metacharacters in BREs), which should reduce script breakage. The regression test checks *where* null strings are supposed to match, and has generally been tightened up somewhat. Small bug fixes in parameter passing (not harmful, but technically errors) and some other areas. Debugging invoked by defining REDEBUG rather than not defining NDEBUG. New in alpha+3: full prototyping for internal routines, using a little helper program, mkh, which extracts prototypes given in stylized comments. More minor cleanup. Buglet fix: it's CHAR_BIT, not CHAR_BITS. Simple pre-screening of input when a literal string is known to be part of the RE; this does wonders for performance. New in alpha+2: minor bits of cleanup. Notably, the number "32" for the word width isn't hardwired into regexec.c any more, the public header file prototypes the functions if __STDC__ is defined, and some small typos in the manpages have been fixed. New in alpha+1: improvements to the manual pages, and an important extension, the REG_STARTEND option to regexec(). core-wrapper-v1.005-prod-src/regex/COPYRIGHT0000644007671600274300000000167412231222065020514 0ustar vladimirrcsbdevCopyright 1992, 1993, 1994, 1997 Henry Spencer. All rights reserved. This software is not subject to any license of the American Telephone and Telegraph Company or of the Regents of the University of California. Permission is granted to anyone to use this software for any purpose on any computer system, and to alter it and redistribute it, subject to the following restrictions: 1. The author is not responsible for the consequences of use of this software, no matter how awful, even if they arise from flaws in it. 2. The origin of this software must not be misrepresented, either by explicit claim or by omission. Since few users ever read sources, credits must appear in the documentation. 3. Altered versions must be plainly marked as such, and must not be misrepresented as being the original software. Since few users ever read sources, credits must appear in the documentation. 4. This notice may not be removed or altered. core-wrapper-v1.005-prod-src/regex/regex.30000644007671600274300000003515112231222065020414 0ustar vladimirrcsbdev.TH REGEX 3 "25 Sept 1997" .BY "Henry Spencer" .de ZR .\" one other place knows this name: the SEE ALSO section .IR regex (7) \\$1 .. .SH NAME regcomp, regexec, regerror, regfree \- regular-expression library .SH SYNOPSIS .ft B .\".na #include .br #include .HP 10 int regcomp(regex_t\ *preg, const\ char\ *pattern, int\ cflags); .HP int\ regexec(const\ regex_t\ *preg, const\ char\ *string, size_t\ nmatch, regmatch_t\ pmatch[], int\ eflags); .HP size_t\ regerror(int\ errcode, const\ regex_t\ *preg, char\ *errbuf, size_t\ errbuf_size); .HP void\ regfree(regex_t\ *preg); .\".ad .ft .SH DESCRIPTION These routines implement POSIX 1003.2 regular expressions (``RE''s); see .ZR . .I Regcomp compiles an RE written as a string into an internal form, .I regexec matches that internal form against a string and reports results, .I regerror transforms error codes from either into human-readable messages, and .I regfree frees any dynamically-allocated storage used by the internal form of an RE. .PP The header .I declares two structure types, .I regex_t and .IR regmatch_t , the former for compiled internal forms and the latter for match reporting. It also declares the four functions, a type .IR regoff_t , and a number of constants with names starting with ``REG_''. .PP .I Regcomp compiles the regular expression contained in the .I pattern string, subject to the flags in .IR cflags , and places the results in the .I regex_t structure pointed to by .IR preg . .I Cflags is the bitwise OR of zero or more of the following flags: .IP REG_EXTENDED \w'REG_EXTENDED'u+2n Compile modern (``extended'') REs, rather than the obsolete (``basic'') REs that are the default. .IP REG_BASIC This is a synonym for 0, provided as a counterpart to REG_EXTENDED to improve readability. This is an extension, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. .IP REG_NOSPEC Compile with recognition of all special characters turned off. All characters are thus considered ordinary, so the ``RE'' is a literal string. This is an extension, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. REG_EXTENDED and REG_NOSPEC may not be used in the same call to .IR regcomp . .IP REG_ICASE Compile for matching that ignores upper/lower case distinctions. See .ZR . .IP REG_NOSUB Compile for matching that need only report success or failure, not what was matched. .IP REG_NEWLINE Compile for newline-sensitive matching. By default, newline is a completely ordinary character with no special meaning in either REs or strings. With this flag, `[^' bracket expressions and `.' never match newline, a `^' anchor matches the null string after any newline in the string in addition to its normal function, and the `$' anchor matches the null string before any newline in the string in addition to its normal function. .IP REG_PEND The regular expression ends, not at the first NUL, but just before the character pointed to by the .I re_endp member of the structure pointed to by .IR preg . The .I re_endp member is of type .IR const\ char\ * . This flag permits inclusion of NULs in the RE; they are considered ordinary characters. This is an extension, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. .PP When successful, .I regcomp returns 0 and fills in the structure pointed to by .IR preg . One member of that structure (other than .IR re_endp ) is publicized: .IR re_nsub , of type .IR size_t , contains the number of parenthesized subexpressions within the RE (except that the value of this member is undefined if the REG_NOSUB flag was used). If .I regcomp fails, it returns a non-zero error code; see DIAGNOSTICS. .PP .I Regexec matches the compiled RE pointed to by .I preg against the .IR string , subject to the flags in .IR eflags , and reports results using .IR nmatch , .IR pmatch , and the returned value. The RE must have been compiled by a previous invocation of .IR regcomp . The compiled form is not altered during execution of .IR regexec , so a single compiled RE can be used simultaneously by multiple threads. .PP By default, the NUL-terminated string pointed to by .I string is considered to be the text of an entire line, with the NUL indicating the end of the line. (That is, any other end-of-line marker is considered to have been removed and replaced by the NUL.) The .I eflags argument is the bitwise OR of zero or more of the following flags: .IP REG_NOTBOL \w'REG_STARTEND'u+2n The first character of the string is not the beginning of a line, so the `^' anchor should not match before it. This does not affect the behavior of newlines under REG_NEWLINE. .IP REG_NOTEOL The NUL terminating the string does not end a line, so the `$' anchor should not match before it. This does not affect the behavior of newlines under REG_NEWLINE. .IP REG_STARTEND The string is considered to start at \fIstring\fR\ + \fIpmatch\fR[0].\fIrm_so\fR and to have a terminating NUL located at \fIstring\fR\ + \fIpmatch\fR[0].\fIrm_eo\fR (there need not actually be a NUL at that location), regardless of the value of .IR nmatch . See below for the definition of .IR pmatch and .IR nmatch . This is an extension, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. Note that a non-zero \fIrm_so\fR does not imply REG_NOTBOL; REG_STARTEND affects only the location of the string, not how it is matched. .PP See .ZR for a discussion of what is matched in situations where an RE or a portion thereof could match any of several substrings of .IR string . .PP Normally, .I regexec returns 0 for success and the non-zero code REG_NOMATCH for failure. Other non-zero error codes may be returned in exceptional situations; see DIAGNOSTICS. .PP If REG_NOSUB was specified in the compilation of the RE, or if .I nmatch is 0, .I regexec ignores the .I pmatch argument (but see below for the case where REG_STARTEND is specified). Otherwise, .I pmatch points to an array of .I nmatch structures of type .IR regmatch_t . Such a structure has at least the members .I rm_so and .IR rm_eo , both of type .I regoff_t (a signed arithmetic type at least as large as an .I off_t and a .IR ssize_t ), containing respectively the offset of the first character of a substring and the offset of the first character after the end of the substring. Offsets are measured from the beginning of the .I string argument given to .IR regexec . An empty substring is denoted by equal offsets, both indicating the character following the empty substring. .PP The 0th member of the .I pmatch array is filled in to indicate what substring of .I string was matched by the entire RE. Remaining members report what substring was matched by parenthesized subexpressions within the RE; member .I i reports subexpression .IR i , with subexpressions counted (starting at 1) by the order of their opening parentheses in the RE, left to right. Unused entries in the array\(emcorresponding either to subexpressions that did not participate in the match at all, or to subexpressions that do not exist in the RE (that is, \fIi\fR\ > \fIpreg\fR\->\fIre_nsub\fR)\(emhave both .I rm_so and .I rm_eo set to \-1. If a subexpression participated in the match several times, the reported substring is the last one it matched. (Note, as an example in particular, that when the RE `(b*)+' matches `bbb', the parenthesized subexpression matches the three `b's and then an infinite number of empty strings following the last `b', so the reported substring is one of the empties.) .PP If REG_STARTEND is specified, .I pmatch must point to at least one .I regmatch_t (even if .I nmatch is 0 or REG_NOSUB was specified), to hold the input offsets for REG_STARTEND. Use for output is still entirely controlled by .IR nmatch ; if .I nmatch is 0 or REG_NOSUB was specified, the value of .IR pmatch [0] will not be changed by a successful .IR regexec . .PP .I Regerror maps a non-zero .I errcode from either .I regcomp or .I regexec to a human-readable, printable message. If .I preg is non-NULL, the error code should have arisen from use of the .I regex_t pointed to by .IR preg , and if the error code came from .IR regcomp , it should have been the result from the most recent .I regcomp using that .IR regex_t . .RI ( Regerror may be able to supply a more detailed message using information from the .IR regex_t .) .I Regerror places the NUL-terminated message into the buffer pointed to by .IR errbuf , limiting the length (including the NUL) to at most .I errbuf_size bytes. If the whole message won't fit, as much of it as will fit before the terminating NUL is supplied. In any case, the returned value is the size of buffer needed to hold the whole message (including terminating NUL). If .I errbuf_size is 0, .I errbuf is ignored but the return value is still correct. .PP If the .I errcode given to .I regerror is first ORed with REG_ITOA, the ``message'' that results is the printable name of the error code, e.g. ``REG_NOMATCH'', rather than an explanation thereof. If .I errcode is REG_ATOI, then .I preg shall be non-NULL and the .I re_endp member of the structure it points to must point to the printable name of an error code; in this case, the result in .I errbuf is the decimal digits of the numeric value of the error code (0 if the name is not recognized). REG_ITOA and REG_ATOI are intended primarily as debugging facilities; they are extensions, compatible with but not specified by POSIX 1003.2, and should be used with caution in software intended to be portable to other systems. Be warned also that they are considered experimental and changes are possible. .PP .I Regfree frees any dynamically-allocated storage associated with the compiled RE pointed to by .IR preg . The remaining .I regex_t is no longer a valid compiled RE and the effect of supplying it to .I regexec or .I regerror is undefined. .PP None of these functions references global variables except for tables of constants; all are safe for use from multiple threads if the arguments are safe. .SH IMPLEMENTATION CHOICES There are a number of decisions that 1003.2 leaves up to the implementor, either by explicitly saying ``undefined'' or by virtue of them being forbidden by the RE grammar. This implementation treats them as follows. .PP See .ZR for a discussion of the definition of case-independent matching. .PP There is no particular limit on the length of REs, except insofar as memory is limited. Memory usage is approximately linear in RE size, and largely insensitive to RE complexity, except for bounded repetitions. See BUGS for one short RE using them that will run almost any system out of memory. .PP A backslashed character other than one specifically given a magic meaning by 1003.2 (such magic meanings occur only in obsolete [``basic''] REs) is taken as an ordinary character. .PP Any unmatched [ is a REG_EBRACK error. .PP Equivalence classes cannot begin or end bracket-expression ranges. The endpoint of one range cannot begin another. .PP RE_DUP_MAX, the limit on repetition counts in bounded repetitions, is 255. .PP A repetition operator (?, *, +, or bounds) cannot follow another repetition operator. A repetition operator cannot begin an expression or subexpression or follow `^' or `|'. .PP `|' cannot appear first or last in a (sub)expression or after another `|', i.e. an operand of `|' cannot be an empty subexpression. An empty parenthesized subexpression, `()', is legal and matches an empty (sub)string. An empty string is not a legal RE. .PP A `{' followed by a digit is considered the beginning of bounds for a bounded repetition, which must then follow the syntax for bounds. A `{' \fInot\fR followed by a digit is considered an ordinary character. .PP `^' and `$' beginning and ending subexpressions in obsolete (``basic'') REs are anchors, not ordinary characters. .SH SEE ALSO grep(1), regex(7) .PP POSIX 1003.2, sections 2.8 (Regular Expression Notation) and B.5 (C Binding for Regular Expression Matching). .SH DIAGNOSTICS Non-zero error codes from .I regcomp and .I regexec include the following: .PP .nf .ta \w'REG_ECOLLATE'u+3n REG_NOMATCH regexec() failed to match REG_BADPAT invalid regular expression REG_ECOLLATE invalid collating element REG_ECTYPE invalid character class REG_EESCAPE \e applied to unescapable character REG_ESUBREG invalid backreference number REG_EBRACK brackets [ ] not balanced REG_EPAREN parentheses ( ) not balanced REG_EBRACE braces { } not balanced REG_BADBR invalid repetition count(s) in { } REG_ERANGE invalid character range in [ ] REG_ESPACE ran out of memory REG_BADRPT ?, *, or + operand invalid REG_EMPTY empty (sub)expression REG_ASSERT ``can't happen''\(emyou found a bug REG_INVARG invalid argument, e.g. negative-length string .fi .SH HISTORY Written by Henry Spencer, henry@zoo.toronto.edu. .SH BUGS This is an alpha release with known defects. Please report problems. .PP There is one known functionality bug. The implementation of internationalization is incomplete: the locale is always assumed to be the default one of 1003.2, and only the collating elements etc. of that locale are available. .PP The back-reference code is subtle and doubts linger about its correctness in complex cases. .PP .I Regexec performance is poor. This will improve with later releases. .I Nmatch exceeding 0 is expensive; .I nmatch exceeding 1 is worse. .I Regexec is largely insensitive to RE complexity \fIexcept\fR that back references are massively expensive. RE length does matter; in particular, there is a strong speed bonus for keeping RE length under about 30 characters, with most special characters counting roughly double. .PP .I Regcomp implements bounded repetitions by macro expansion, which is costly in time and space if counts are large or bounded repetitions are nested. An RE like, say, `((((a{1,100}){1,100}){1,100}){1,100}){1,100}' will (eventually) run almost any existing machine out of swap space. .PP There are suspected problems with response to obscure error conditions. Notably, certain kinds of internal overflow, produced only by truly enormous REs or by multiply nested bounded repetitions, are probably not handled well. .PP Due to a mistake in 1003.2, things like `a)b' are legal REs because `)' is a special character only in the presence of a previous unmatched `('. This can't be fixed until the spec is fixed. .PP The standard's definition of back references is vague. For example, does `a\e(\e(b\e)*\e2\e)*d' match `abbbd'? Until the standard is clarified, behavior in such cases should not be relied on. .PP The implementation of word-boundary matching is a bit of a kludge, and bugs may lurk in combinations of word-boundary matching and anchoring. core-wrapper-v1.005-prod-src/regex/Makefile0000644007671600274300000001316412231222065020656 0ustar vladimirrcsbdev# # REGEX module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib L_BIN_DIR = $(PROJ_DIR)/bin TEST_DIR = $(PROJ_DIR)/test-regex VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries ALL_DEP_LIBS = # Module libraries MOD_LIB = regex.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) SRC_FILES = regcomp.c \ regexec.c \ regerror.c \ regfree.c # Object files. Replace ".c" with ".o" OBJ_FILES = ${SRC_FILES:.c=.o} HEADER_FILES = regex.h H = cclass.h \ cname.h \ regex2.h \ utils.h IH = regcomp.ih \ engine.ih \ regerror.ih \ debug.ih \ main.ih SRC_INCLUDE_FILES = engine.c TOPFILES = Makefile COPYRIGHT README WHATSNEW regex.3 regex.7 ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp $(TOPFILES) $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(H) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(IH) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_INCLUDE_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_BIN_DIR) @cd $(EXPORT_DIR); mkdir -p $(TEST_DIR) @cp $(TESTFILES) $(EXPORT_DIR)/$(TEST_DIR) clean: clean_build clean_test $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) clean_test: $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files %.o: $(SRC_DIR)/%.c $(CC) $(CFLAGS_NONANSI) -DPOSIX_MISTAKE -c $< -o $(OBJ_DIR)/$@ # Extra, non-used in PDB build ALLOBJS = $(OBJ_FILES) \ $(OBJ_DIR)/split.o \ $(OBJ_DIR)/debug.o \ $(OBJ_DIR)/main.o TESTFILES = $(TEST_DIR)/tests REGSRC = $(SRC_DIR)/regcomp.c \ $(SRC_DIR)/regerror.c \ $(SRC_DIR)/regexec.c \ $(SRC_DIR)/regfree.c ALLSRC = $(REGSRC) \ $(SRC_DIR)/engine.c \ $(SRC_DIR)/debug.c \ $(SRC_DIR)/main.c \ $(SRC_DIR)/split.c TARGET = $(L_BIN_DIR)/re $(OBJ_DIR)/main.o: $(H) $(HEADER_FILES) $(SRC_DIR)/main.c $(L_INCL_DIR)/main.ih $(CC) $(CFLAGS_NONANSI) -DPOSIX_MISTAKE -c $(SRC_DIR)/main.c -o $@ $(OBJ_DIR)/split.o: $(H) $(HEADER_FILES) $(SRC_DIR)/split.c $(CC) $(CFLAGS_NONANSI) -DPOSIX_MISTAKE -c $(SRC_DIR)/split.c -o $@ debug.o: $(H) $(HEADER_FILES) $(SRC_DIR)/debug.c $(L_INCL_DIR)/debug.ih $(CC) $(CFLAGS_NONANSI) -DPOSIX_MISTAKE -c $(SRC_DIR)/debug.c -o $(OBJ_DIR)/$@ # tester $(TARGET): $(ALLOBJS) $(CC) $(CFLAGS) -DPOSIX_MISTAKE $(LDFLAGS) $(ALLOBJS) $(LIBS) -o $@ # regression test test: $(TARGET) $(TEST_DIR)/tests $(TARGET) <$(TEST_DIR)/tests $(TARGET) -el <$(TEST_DIR)/tests $(TARGET) -er <$(TEST_DIR)/tests # 57 variants, and other stuff, for development use -- not useful to you ra: $(TARGET) $(TEST_DIR)/tests -$(TARGET) <$(TEST_DIR)/tests -$(TARGET) -el <$(TEST_DIR)/tests -$(TARGET) -er <$(TEST_DIR)/tests rx: $(TARGET) $(TEST_DIR)/tests $(TARGET) -x <$(TEST_DIR)/tests $(TARGET) -x -el <$(TEST_DIR)/tests $(TARGET) -x -er <$(TEST_DIR)/tests t: $(TARGET) $(TEST_DIR)/tests -time $(TARGET) <$(TEST_DIR)/tests -time $(TARGET) -cs <$(TEST_DIR)/tests -time $(TARGET) -el <$(TEST_DIR)/tests -time $(TARGET) -cs -el <$(TEST_DIR)/tests fullprint: ti README WHATSNEW notes todo | list ti *.h | list list *.c list regex.3 regex.7 print: ti README WHATSNEW notes todo | list ti *.h | list list reg*.c engine.c core-wrapper-v1.005-prod-src/cif-file/0000755007671600274300000000000012231222123017550 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file/include/0000755007671600274300000000000012231222116021175 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file/include/CifExcept.h0000644007671600274300000000115112231222065023221 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifExcept.h ** ** \brief Header file for CifExcept class. */ #ifndef CIFEXCEPT_H #define CIFEXCEPT_H #include /** ** \class CifExcept ** ** \brief Static class that represents some exceptions in CIF files ** related to data values. ** */ class CifExcept { public: static bool CanBeUnknown(const std::string& itemName); static bool CanBeInapplicable(const std::string& itemName); static bool IsBadParentRelation(const std::string& itemName); static bool IsBadChildRelation(const std::string& itemName); }; #endif core-wrapper-v1.005-prod-src/cif-file/include/ParentChild.h0000644007671600274300000000515612231222065023555 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ParentChild.h ** ** \brief Header file for ParentChild class. */ #ifndef PARENTCHILD_H #define PARENTCHILD_H #include #include #include #include "ISTable.h" class ParentChild { public: ParentChild(); virtual ~ParentChild(); const std::vector >& GetComboKeys(const std::string& catName); std::vector > >& GetChildrenKeys(const std::vector& parComboKey); void GetParents(std::vector >& parParKeys, std::vector >& comboComboKeys, const std::string& childCat); void GetLinkGroupIdLabel(std::string& linkGroupIdLabel, const std::vector& parKeys, const std::vector& childKeys); bool IsParKeyPresent(const std::vector& parKey, const std::string& childCatName); bool IsInParentComboKeys(const std::string& itemName); ISTable* _groupTableP; ISTable* _groupListTableP; protected: // Maps parent category name to its combo keys. std::map > > _parComboKeys; // Maps parent combo keys to children combo keys. std::map, std::vector > > > _relations; void GetComboKeys(const std::string& parCatName, const unsigned int maxKeyGroup, ISTable& keysTable, std::vector >& comboKeys, std::vector& parKeys); virtual void GetParentCifItems(std::vector& parCifItems, const std::string& cifItemName) = 0; void AddParentCategoryToItemLinkedGroup(ISTable& itemLinkedGroup, ISTable& itemLinkedGroupList); void CreateAllRelations(ISTable& itemLinkedGroup, ISTable& itemLinkedGroupList); void ISTableFindPairs(std::map > >& childrenKeys, const std::vector& parKeys, ISTable& itemLinkedGroupList); void UpdateMap(std::map > >& childrenKeys, const std::string& childCat, std::vector& childKeys); void UpdateParComboKeys(const std::string& parName, std::vector& parKeys); void UpdateRelations(std::vector& parKeys, std::vector >& comboKeys); bool KeysMatch(const std::vector& firstKey, const std::vector& secondKey); }; #endif core-wrapper-v1.005-prod-src/cif-file/include/CifParentChild.h0000644007671600274300000000363112231222065024173 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifParentChild.h ** ** \brief Header file for CifParentChild class. */ #ifndef CIFPARENTCHILD_H #define CIFPARENTCHILD_H #include #include #include #include "ISTable.h" #include "TableFile.h" #include "ParentChild.h" #define JW_HACK #ifdef JW_HACK // JW_DEBUG invokes significant debug printout associated with parent // child checking. Some hacks have been introduced to improve // checking in this module. // #define JW_DEBUG 1 #endif class CifParentChild : public ParentChild { public: CifParentChild(Block& block); CifParentChild(Block& block, ISTable* parChildTableP); virtual ~CifParentChild(); int CheckParentChild(Block& block, ISTable& catTable, std::ostringstream& log); void WriteGroupTables(Block& block); protected: void GetParentCifItems(std::vector& parCifItems, const std::string& cifItemName); private: ISTable* _parChildTableP; ISTable* _inParChildGroupP; ISTable* _inParChildGroupListP; void Init(Block& block); ISTable* CreateKeysTableOld(const std::vector& cifItemNames, std::map& maxKeyGroups); void FillKeysTableOld(ISTable& keysTable, const std::vector& cifItemNames, std::map& maxKeyGroups); void BuildOldTables(const std::vector& cats, const std::vector >& items); void BuildNewTables(const std::vector& cats, const std::vector >& items); void FilterMissingItems(std::vector >& parParKeys, std::vector >& comboComboKeys, const std::vector& cifItemNames); unsigned int LastGroupNum(const std::string& childCat); }; #endif core-wrapper-v1.005-prod-src/cif-file/include/DicFile.h0000644007671600274300000001255412231222065022657 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DicFile.h ** ** \brief Header file for DicFile class. */ #ifndef DICFILE_H #define DICFILE_H #include #include #include "GenString.h" #include "ISTable.h" #include "CifFile.h" /** ** \class DicFile ** ** \brief Public class that represents a dictionary file, composed of ** blocks with tables. ** ** This class represents a dictionary file. In addition to inherited methods ** from \e CifFile class, this class provides a method for writing the ** content of "item_aliases" table to a text file. */ class DicFile : public CifFile { public: using CifFile::Write; /** ** Constructs a dictionary file. ** ** \param[in] fileMode - dictionary file mode. Possible values are ** read-only, create, update and virtual. Detailed description of ** file mode is given in \e TableFile documentation. ** \param[in] fileName - relative or absolute name of the file ** where object persistency is maintained. If \e fileMode specifies ** virtual mode, this parameter is ignored. ** \param[in] verbose - optional parameter that indicates whether ** logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names. Possible values are case sensitive ** and case in-sensitive. If not specified, case sensitive table ** names are assumed. ** \param[in] maxLineLength - optional parameter that indicates the ** maximum number of written characters in one line in the written ** text file. If not specified, \e STD_CIF_LINE_LENGTH is used. ** \param[in] nullValue - optional parameter that indicates the ** character that is to be used to denote unknown value in the written ** CIF file. If not specified, \e CifString::UnknownValue is used. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ DicFile(const eFileMode fileMode, const std::string& objFileName, const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue); /** ** Constructs a dictionary file in virtual mode. ** ** \param[in] verbose - optional parameter that indicates whether ** logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names. Possible values are case sensitive ** and case in-sensitive. If not specified, case sensitive table ** names are assumed. ** \param[in] maxLineLength - optional parameter that indicates the ** maximum number of written characters in one line in the written ** text file. If not specified, \e STD_CIF_LINE_LENGTH is used. ** \param[in] nullValue - optional parameter that indicates the ** character that is to be used to denote unknown value in the written ** CIF file. If not specified, \e CifString::UnknownValue is used. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ DicFile(const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue); /** ** Destructs a dictionary file, by releasing all consumed resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~DicFile(); /** ** Writes the content of "item_aliases" table to a text file. ** ** \param[in] fileName - relative or absolute name of the text file ** to which the content of "item_aliases" table is to be written to. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void WriteItemAliases(const std::string& fileName); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ ISTable* GetFormatTable(); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ int WriteFormatted(const std::string& cifFileName, ISTable* formatP = NULL); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ int WriteFormatted(const std::string& cifFileName, TableFile* ddl, ISTable* formatP = NULL); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ void Compress(CifFile* ddl); CifFile* GetRefFile(); protected: ISTable* _formatP; int WriteFormatted(std::ostream& cifo, ISTable* formatP); int WriteFormatted(std::ostream& cifo, TableFile* ddl, ISTable* formatP); void WriteItemAliases(std::ostream& cifo); private: void AddRefRow(ISTable& table, const char* first, const char* second, const char* third); }; #endif core-wrapper-v1.005-prod-src/cif-file/include/CifFile.h0000644007671600274300000005345712231222065022670 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifFile.h ** ** \brief Header file for CifFile class. */ /* PURPOSE: Base class for read/write cif files */ #ifndef CIFFILE_H #define CIFFILE_H #include #include #include #include #include #include "GenString.h" #include "CifString.h" #include "TableFile.h" #include "CifParentChild.h" /** ** \class CifFile ** ** \brief Public class that represents a CIF file, composed of blocks with ** tables. ** ** This class represents a CIF file. In addition to inherited methods from ** \e TableFile class, this class provides methods for writing the data to ** a text file, along with methods for controlling how the data is written, ** and a method for verifying the CIF file against dictionary. */ class CifFile : public TableFile { public: std::string _parsingDiags; std::string _checkingDiags; static const unsigned int STD_CIF_LINE_LENGTH = 80; enum eQuoting { eSINGLE = 0, eDOUBLE }; /** ** Constructs a CIF file. ** ** \param[in] fileMode - CIF file mode. Possible values are ** read-only, create, update and virtual. Detailed description of ** file mode is given in \e TableFile documentation. ** \param[in] fileName - relative or absolute name of the file ** where object persistency is maintained. If \e fileMode specifies ** virtual mode, this parameter is ignored. ** \param[in] verbose - optional parameter that indicates whether ** logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names. Possible values are case sensitive ** and case in-sensitive. If not specified, case sensitive table ** names are assumed. ** \param[in] maxLineLength - optional parameter that indicates the ** maximum number of written characters in one line in the written ** text file. If not specified, \e STD_CIF_LINE_LENGTH is used. ** \param[in] nullValue - optional parameter that indicates the ** character that is to be used to denote unknown value in the written ** CIF file. If not specified, \e CifString::UnknownValue is used. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ CifFile(const eFileMode fileMode, const std::string& fileName, const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue); /** ** Constructs a CIF file in virtual mode. ** ** \param[in] verbose - optional parameter that indicates whether ** logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** \param[in] caseSense - optional parameter that indicates case ** sensitivity of table names. Possible values are case sensitive ** and case in-sensitive. If not specified, case sensitive table ** names are assumed. ** \param[in] maxLineLength - optional parameter that indicates the ** maximum number of written characters in one line in the written ** text file. If not specified, \e STD_CIF_LINE_LENGTH is used. ** \param[in] nullValue - optional parameter that indicates the ** character that is to be used to denote unknown value in the written ** CIF file. If not specified, \e CifString::UnknownValue is used. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ CifFile(const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue); /** ** Destructs a CIF file, by releasing all consumed resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~CifFile(); /** ** Sets file name of a file that was the source of the object data. ** ** \param srcFileName - The name of the source data file. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void SetSrcFileName(const std::string& srcFileName); /** ** Retrieves source file name. ** ** \param: None ** ** \return - source file name ** ** \pre None ** ** \post None ** ** \exception: None */ const std::string& GetSrcFileName(); /** ** Retrieves logging option. ** ** \param: None ** ** \return true - if logging is turned on ** \return false - if logging is turned off ** ** \pre None ** ** \post None ** ** \exception: None */ inline bool GetVerbose(); /** ** Sets smart printing option. Smart printing is used to beautify the ** output of a written text file. ** ** \param smartPrint - smart printing. If false, smart printing is ** disabled. If true, smart printing is enabled. If not specified, ** smart printing is enabled. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ inline void SetSmartPrint(bool smartPrint = true); /** ** Retrieves smart printing option. ** ** \param: None ** ** \return true - if smart printing is enabled ** \return false - if smart printing is disabled ** ** \pre None ** ** \post None ** ** \exception: None */ inline bool IsSmartPrint(); /** ** Sets quoting option. This option is used in order to ** select the type of quoting to be used in the written text file. ** ** \param quoting - type of quoting. If \e eSINGLE, single quotes are ** used. If \e eDOUBLE, double quotes are used. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void SetQuoting(eQuoting quoting); /** ** Retrieves quoting option. ** ** \param: None ** ** \return eSINGLE - if single quotes are used ** \return eDOUBLE - if double quotes are used ** ** \pre None ** ** \post None ** ** \exception: None */ unsigned int GetQuoting(); /** ** This method is used in order to control how single row categories are ** written: in form of a "loop_" construct or as an item-value pair. ** ** \param catName - category name ** \param looping - category looping option. If false and the ** category is a single row category, that category will not be ** written with "loop_" construct. Otherwise, if true, single row ** category will be written with "loop_" construct. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void SetLooping(const std::string& catName, bool looping = false); /** ** Retrieves looping option of a category. ** ** \param catName - category name ** ** \return - category looping option, as described in SetLooping() method. ** ** \pre None ** ** \post None ** ** \exception: None */ bool GetLooping(const std::string& catName); /** ** Writes the data out to a text file. ** ** \param[in] cifFileName - relative or absolute name of the text file ** to which the data from \e CifFile object is to be written to. ** \param[in] sortTables - optional parameter that indicates whether ** written tables should be sorted (if true) or not sorted (if false). ** If \e sortTables is not specified, tables are not sorted prior to ** writing them. ** \param[in] writeEmptyTables - optional parameter that indicates ** whether empty tables (0 rows) are to be written (if true) or not ** written (if false). If \e writeEmptyTables is not specified, empty ** tables are not written. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Write(const std::string& cifFileName, const bool sortTables = false, const bool writeEmptyTables = false); /** ** Writes the data out to a text file. ** ** \param[in] cifFileName - relative or absolute name of the text file ** to which the data from \e CifFile object is to be written to. ** \param[in] tableOrder - vector of table names that indicates the ** order of written tables. ** \param[in] writeEmptyTables - optional parameter that indicates ** whether empty tables (0 rows) are to be written (if true) or not ** written (if false). If \e writeEmptyTables is not specified, empty ** tables are not written. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Write(const std::string& cifFileName, const std::vector& tableOrder, const bool writeEmptyTables = false); /** ** Writes the data out to an output stream. ** ** \param[in] outStream - a reference to the output stream ** \param[in] sortTables - optional parameter that indicates whether ** written tables should be sorted (if true) or not sorted (if false). ** If \e sortTables is not specified, tables are not sorted prior to ** writing them. ** \param[in] writeEmptyTables - optional parameter that indicates ** whether empty tables (0 rows) are to be written (if true) or not ** written (if false). If \e writeEmptyTables is not specified, empty ** tables are not written. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Write(std::ostream& outStream, const bool sortTables = false, const bool writeEmptyTables = false); /** ** Writes the data out to a text file in NMR-STAR format. ** ** \param[in] nmrStarFileName - relative or absolute name of the text file ** to which the data from \e CifFile object is to be written to. ** \param[in] globalBlockName - the name of the global NMR-STAR block. ** \param[in] sortTables - optional parameter that indicates whether ** written tables should be sorted (if true) or not sorted (if false). ** If \e sortTables is not specified, tables are not sorted prior to ** writing them. ** \param[in] writeEmptyTables - optional parameter that indicates ** whether empty tables (0 rows) are to be written (if true) or not ** written (if false). If \e writeEmptyTables is not specified, empty ** tables are not written. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void WriteNmrStar(const std::string& nmrStarFileName, const std::string& globalBlockName, const bool sortTables = false, const bool writeEmptyTables = false); /** ** Checks a CIF file (all blocks in it) against the dictionary. ** ** \param[in] dicRef - reference to a dictionary file. The check is ** done against the first block in the dictionary file. ** \param[in] diagFileName - relative or absolute name of the file, ** where diagnostic information is stored. ** \param[in] extraDictChecks - optional parameter that indicates whether ** to perform additional, non-standard, dictionary checks. If not ** specified, those checks are not performed. ** \param[in] extraCifChecks - optional parameter that indicates whether ** to perform additional, non-standard, CIF checks. If not specified, ** those checks are not performed. ** ** \return 0 - if all checks passed ** \return different than 0 - if checks failed ** ** \pre None ** ** \post None ** ** \exception: None */ int DataChecking(CifFile& dicRef, const std::string& diagFileName, const bool extraDictChecks = false, const bool extraCifChecks = false); /** ** Checks a block of CIF file against the specified reference block. ** ** \param[in] block - reference to a block that is to be checked ** \param[in] refBlock - reference to a reference block against which ** \e block is to be checked ** \param[out] diagBuf - diagnostics buffer that holds checking results ** \param[in] extraDictChecks - optional parameter that indicates whether ** to perform additional, non-standard, checks. If not specified, those ** checks are not performed. ** \param[in] extraCifChecks - optional parameter that indicates whether ** to perform additional, non-standard, CIF checks. If not specified, ** those checks are not performed. ** ** \return 0 - if all checks passed ** \return different than 0 - if checks failed ** ** \pre None ** ** \post None ** ** \exception: None */ int DataChecking(Block& block, Block& refBlock, std::ostringstream& buf, const bool extraDictChecks = false, const bool extraCifChecks = false); /** ** Sets enumerations checking option for case-insensitive types. ** ** \param caseSense - case sensitivity of enumeration values check. If ** false, enumeration values of case-insensitive types will be checked ** as case-insensitive. If true, enumeration values of case-insensitive ** types will be checked as case-sensitive. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void SetEnumCheck(bool caseSense = false); /** ** Retrieves enumerations checking option for case-insensitive types. ** ** \param: None ** ** \return true - if case-sensitive enumeration check is enabled ** \return false - if case-insensitive enumeration check is enabled ** ** \pre None ** ** \post None ** ** \exception: None */ bool GetEnumCheck(); /** ** Gets parsing diagnostics. ** ** \param: None ** ** \return - reference to parsing diagnostics ** ** \pre None ** ** \post None ** ** \exception: None */ const std::string& GetParsingDiags(); /** ** Finds indices of rows that contain all CIF null values. A CIF null ** value is defined as a "?" or "". ** ** \param[out] nullRowsIndices - vector of null rows indices. ** \param[in] isTable - table reference ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void FindCifNullRows(std::vector& nullRowsIndices, const ISTable& isTable); void GetAttributeValue(std::string& attribVal, const std::string& blockId, const std::string& category, const std::string& attribute); void GetAttributeValueIf(std::string& attribVal, const std::string& blockId, const std::string& category, const std::string& attributeA, const std::string& attributeB, const std::string& valB); bool IsAttributeValueDefined(const std::string& blockId, const std::string& category, const std::string& attribute); void SetAttributeValue(const std::string& blockId, const std::string& category, const std::string& attribute, const std::string& value, const bool create = false); void SetAttributeValueIf(const std::string& blockId, const std::string& category, const std::string& attributeA, const std::string& valA, const std::string& attributeB, const std::string& valB, const bool create = false); void SetAttributeValueIfNull(const std::string& blockId, const std::string& category, const std::string& attribute, const std::string& value); void GetAttributeValues(std::vector& strings, const std::string& blockId, const std::string& category, const std::string& attribute); void GetAttributeValuesIf(std::vector& strings, const std::string& blockId, const std::string& category, const std::string& attributeA, const std::string& attributeB, const std::string& valB); void SetAttributeValues(const std::string& blockId, const std::string& category, const std::string& attribute, const std::vector& values); #ifdef VLAD_TO_CIF_FILE_NOT_USED void del_attribute_value_where(CifFile *fobj, const char *blockId, const char *category, const char *attributeB, const char *valB); #endif // VLAD_TO_CIF_FILE_NOT_USED not defined int CheckCategories(Block& block, Block& refBlock, std::ostringstream& log); void CheckCategoryKey(Block& block, std::ostringstream& log); void CheckItemsTable(Block& block, std::ostringstream& log); int CheckItems(Block& block, Block& refBlock, std::ostringstream& log); protected: static const unsigned int STD_PRINT_SPACING = 3; static const unsigned int SMART_PRINT_SPACING = 1; static const unsigned int HEADER_SPACING = 40; enum eIdentType { eNONE = 0, eLEFT, eRIGHT }; std::string _beginDataKeyword; std::string _endDataKeyword; std::string _beginLoopKeyword; std::string _endLoopKeyword; unsigned int _maxCifLineLength; std::string _nullValue; bool _verbose; bool _smartPrint; std::string _quotes; std::map _looping; bool _enumCaseSense; int _IsQuotableText(const std::string& itemValue); eIdentType _FindPrintType(const std::vector& values); void _PrintItemIdent(std::ostream& cifo, unsigned int& linePos); void _PrintItemName(std::ostream& cifo, const std::string& category, const std::string& itemName, unsigned int& linePos); void _PrintPostItemSeparator(std::ostream& cifo, unsigned int& linePos, const bool ident = false, const unsigned int numSpaces = 1); int _PrintItemValue(std::ostream& cifo, const std::string& itemValue, unsigned int& linePos, const eIdentType identType = eNONE, const unsigned int width = 0); int _PrintItemNameInHeader(std::ostream& cifo, const std::string& itemValue, unsigned int& linePos, const eIdentType identType = eNONE, const unsigned int width = 0); void _PrintHeaderedItems(std::ostream& cifo, const std::vector& colNames, const std::vector& colWidths, const std::vector colPrintType); void Write(std::ostream& cifo, const std::vector& catOrder, const bool writeEmptyTables = false); void Write(std::ostream& cifo, std::vector& tables, const bool writeEmptyTables = false); private: std::string _srcFileName; bool _extraDictChecks; bool _extraCifChecks; void Init(); bool IsCatDefinedInRef(const std::string& catName, ISTable& catTable); bool IsItemDefinedInRef(const std::string& catName, const std::string& itemName, ISTable& refItemTable); void CheckKeyItems(const std::string& blockName, ISTable& catTable, ISTable& keyTable, std::ostringstream& log); void CheckKeyValues(const std::vector& keyItems, ISTable& catTable, std::ostringstream& log); void GetKeyAttributes(std::vector& keyAttributes, const std::string& catTableName, ISTable& catKeyTable); void CheckKeyItems(const std::string& blockName, ISTable& catTable, const std::vector& keyAttributes, std::ostringstream& log); void CheckMandatoryItems(const std::string& blockName, ISTable& catTable, ISTable& refItemTable, const std::vector& keyItems, std::ostringstream& log); void CheckAndRectifyItemTypeCode(Block& block, std::ostringstream& log); void RectifyItemTypeCode(std::string& retItemTypeCode, std::ostringstream& log, Block& block, CifParentChild& cifParentChild, const std::string& cifItemName); int CheckRegExpRangeEnum(Block& block, ISTable& catTable, const std::string& attribName, ISTable& itemTypeTable, ISTable& itemTypeListTable, ISTable* itemRangeTableP, ISTable* itemEnumTableP, ISTable& parChildTable, ISTable* itemAliasesP, std::ostringstream& log); int CheckCellRange(const std::string& cell, const std::string& typeCode, const std::vector& minlist, const std::vector& maxlist); int CheckCellEnum(const std::string& cell, const std::string& typeCode, const std::string& primCode, const std::vector& enumlist); int CheckCellFloatRange(const std::string& cell, const std::vector& minlist, const std::vector& maxlist); int CheckCellIntRange(const std::string& cell, const std::vector& minlist, const std::vector& maxlist); int CheckCellFloatEnum(const std::string& cell, const std::vector& enumlist); int CheckCellIntEnum(const std::string& cell, const std::vector& enumlist); int CheckCellOtherEnum(const std::string& cell, const std::string& primCode, const std::vector& enumlist); void GetItemTypeCode(std::string& typeCode, const std::string& cifItemName, ISTable& itemTypeTable); void ConvertEscapedString(const std::string& inString, std::string& outString); }; inline bool CifFile::GetVerbose() { return(_verbose); } inline void CifFile::SetSmartPrint(bool smartPrint) { _smartPrint = smartPrint; } inline bool CifFile::IsSmartPrint() { return(_smartPrint); } #endif core-wrapper-v1.005-prod-src/cif-file/include/CifDataInfo.h0000644007671600274300000000332212231222065023460 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file CifDataInfo.h ** ** CIF data information class */ #ifndef CIFDATAINFO_H #define CIFDATAINFO_H #include #include #include "DataInfo.h" #include "DicFile.h" class CifDataInfo : public DataInfo { public: CifDataInfo(DicFile& dictFile); ~CifDataInfo(); void GetVersion(std::string& version); const std::vector& GetCatNames(); const std::vector& GetItemsNames(); bool IsCatDefined(const std::string& catName) const; bool IsItemDefined(const std::string& itemName); const std::vector& GetCatKeys(const std::string& catName); const std::vector& GetCatAttribute(const std::string& catName, const std::string& refCatName, const std::string& refAttrName); const std::vector& GetItemAttribute(const std::string& itemName, const std::string& refCatName, const std::string& refAttrName); virtual void GetCatItemsNames(std::vector& itemsNames, const std::string& catName); protected: DicFile& _dictFile; private: std::string _version; std::vector _catsNames; std::vector _itemsNames; std::vector _catKeyItems; std::vector _catAttrib; std::vector _itemAttrib; std::vector _itemTypeListAttrib; void _GetDictVersion(std::string& dictVer); bool _isDictCategory(const std::string& category) const; const std::vector& GetItemAttributeForItemTypeListCat(const std::string& itemName, const std::string& refCatName, const std::string& refAttrName); }; #endif core-wrapper-v1.005-prod-src/cif-file/lib/0000755007671600274300000000000012231222116020320 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file/src/0000755007671600274300000000000012231222116020341 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file/src/CifParentChild.C0000644007671600274300000007201412231222066023274 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifParentChild.C ** ** \brief Implementation file for CifFile class. */ #include #include #include #include #include #include "GenString.h" #include "GenCont.h" #include "CifString.h" #include "ISTable.h" #include "TableFile.h" #include "CifParentChild.h" using std::string; using std::vector; using std::map; using std::ostringstream; using std::cout; using std::endl; using std::sort; CifParentChild::CifParentChild(Block& block) : ParentChild(), _parChildTableP(NULL), _inParChildGroupP(NULL), _inParChildGroupListP(NULL) { _parChildTableP = block.GetTablePtr("item_linked"); _inParChildGroupP = block.GetTablePtr("pdbx_item_linked_group"); _inParChildGroupListP = block.GetTablePtr("pdbx_item_linked_group_list"); if ((_inParChildGroupP == NULL) && (_inParChildGroupListP != NULL)) { throw EmptyValueException("Empty item linked group table", "CifParentChild::CifParentChild"); } if ((_inParChildGroupP != NULL) && (_inParChildGroupListP == NULL)) { throw EmptyValueException("Empty item linked group list table", "CifParentChild::CifParentChild"); } if (_inParChildGroupP != NULL) *_groupTableP = *_inParChildGroupP; if (_inParChildGroupListP != NULL) *_groupListTableP = *_inParChildGroupListP; Init(block); } CifParentChild::CifParentChild(Block& block, ISTable* parChildTableP) : ParentChild(), _parChildTableP(parChildTableP) { // This method is used when it is needed to build group and grup list // tables out of item linked tables. ISTable* categoryP = block.GetTablePtr("category"); ISTable* itemP = block.GetTablePtr("item"); vector cats; for (unsigned int rowI = 0; rowI < categoryP->GetNumRows(); ++rowI) { cats.push_back((*categoryP)(rowI, "id")); } sort(cats.begin(), cats.end()); vector > items; for (unsigned int catI = 0; catI < cats.size(); ++catI) { vector searchValue; searchValue.push_back(cats[catI]); vector searchCols; searchCols.push_back("category_id"); vector found; itemP->Search(found, searchValue, searchCols); vector cifItemNames; for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { cifItemNames.push_back((*itemP)(found[foundI], "name")); } items.push_back(cifItemNames); } BuildOldTables(cats, items); AddParentCategoryToItemLinkedGroup(*_groupTableP, *_groupListTableP); CreateAllRelations(*_groupTableP, *_groupListTableP); } void CifParentChild::Init(Block& block) { ISTable* categoryP = block.GetTablePtr("category"); ISTable* itemP = block.GetTablePtr("item"); vector cats; for (unsigned int rowI = 0; rowI < categoryP->GetNumRows(); ++rowI) { cats.push_back((*categoryP)(rowI, "id")); } sort(cats.begin(), cats.end()); vector > items; for (unsigned int catI = 0; catI < cats.size(); ++catI) { vector searchValue; searchValue.push_back(cats[catI]); vector searchCols; searchCols.push_back("category_id"); vector found; itemP->Search(found, searchValue, searchCols); vector cifItemNames; for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { cifItemNames.push_back((*itemP)(found[foundI], "name")); } items.push_back(cifItemNames); } AddParentCategoryToItemLinkedGroup(*_groupTableP, *_groupListTableP); BuildNewTables(cats, items); CreateAllRelations(*_groupTableP, *_groupListTableP); } CifParentChild::~CifParentChild() { } void CifParentChild::BuildOldTables(const vector& cats, const vector >& items) { for (unsigned int catI = 0; catI < cats.size(); ++catI) { unsigned int groupNum = 1; const vector& cifItemNames = items[catI]; map maxKeyGroups; ISTable* keysTableP = CreateKeysTableOld(cifItemNames, maxKeyGroups); if (keysTableP->GetNumRows() == 0) { // No parents for this child delete (keysTableP); continue; } for (map::iterator pos = maxKeyGroups.begin(); pos != maxKeyGroups.end(); ++pos) { // pos->first is parent name // pos->second is number of parent's groups for (unsigned int groupI = 0; groupI < pos->second; ++groupI, ++groupNum) { vector newGroupRow; newGroupRow.push_back(cats[catI]); newGroupRow.push_back(String::IntToString(groupNum)); newGroupRow.push_back(cats[catI] + ":" + pos->first + ":" + String::IntToString(groupNum)); newGroupRow.push_back(CifString::InapplicableValue); newGroupRow.push_back(CifString::InapplicableValue); _groupTableP->AddRow(newGroupRow); vector searchCol; searchCol.push_back("keyGroup"); searchCol.push_back("parCategory"); vector searchVal; searchVal.push_back(String::IntToString(groupI + 1)); searchVal.push_back(pos->first); vector found; keysTableP->Search(found, searchVal, searchCol); for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { vector newGroupListRow; newGroupListRow.push_back(cats[catI]); newGroupListRow.\ push_back(String::IntToString(groupNum)); newGroupListRow.push_back\ ((*keysTableP)(found[foundI], "childKeyCifItem")); newGroupListRow.push_back\ ((*keysTableP)(found[foundI], "parKeyCifItem")); newGroupListRow.push_back(pos->first); _groupListTableP->AddRow(newGroupListRow); } // (for every parent/child pair in a group) } // for (all group numbers in a parent) } // for (all parents) delete (keysTableP); } // for (all categories in the dictionary, acting as child categories) } void CifParentChild::BuildNewTables(const vector& cats, const vector >& items) { if (_parChildTableP == NULL) { return; } // Maps a pair of child category/parent category to the last group // number used. map maxGroupNum; for (unsigned int catI = 0; catI < cats.size(); ++catI) { const vector& cifItemNames = items[catI]; vector childSearchCol; childSearchCol.push_back("child_name"); for (unsigned int childI = 0; childI < cifItemNames.size(); ++childI) { // Check if item has already been processed vector childTarget; childTarget.push_back(cifItemNames[childI]); if (_groupListTableP != NULL) { unsigned int row = _groupListTableP->FindFirst(childTarget, childSearchCol); if (row != _groupListTableP->GetNumRows()) continue; } vector parLoc; _parChildTableP->Search(parLoc, childTarget, childSearchCol); for (unsigned int parI = 0; parI < parLoc.size(); ++parI) { const string& parentItem = (*_parChildTableP)(parLoc[parI], "parent_name"); string parCatName; CifString::GetCategoryFromCifItem(parCatName, parentItem); if (maxGroupNum[cats[catI]] == 0) { unsigned int lastGroupNum = LastGroupNum(cats[catI]); maxGroupNum[cats[catI]] = lastGroupNum + 1; } else maxGroupNum[cats[catI]] += 1; cout << "Info: Creating a new group \"" << String::IntToString(maxGroupNum[cats[catI]]) << "\" for child category \"" << cats[catI] << "\" for child item \"" << cifItemNames[childI] << "\" and parent item \"" << parentItem << "\", from \"item_linked\" table, as these "\ "are not defined in group tables." << endl; vector newGroupRow; newGroupRow.push_back(cats[catI]); newGroupRow.push_back(String::IntToString( maxGroupNum[cats[catI]])); newGroupRow.push_back(cats[catI] + ":" + parCatName + ":" + String::IntToString(maxGroupNum[cats[catI]])); newGroupRow.push_back(CifString::InapplicableValue); newGroupRow.push_back(CifString::InapplicableValue); newGroupRow.push_back(parCatName); _groupTableP->AddRow(newGroupRow); vector row; row.push_back(cats[catI]); row.push_back(String::IntToString( maxGroupNum[cats[catI]])); row.push_back(cifItemNames[childI]); row.push_back(parentItem); row.push_back(parCatName); _groupListTableP->AddRow(row); } // for (all child's parent items) } // for (all child items) } } int CifParentChild::CheckParentChild(Block& block, ISTable& catTable, ostringstream& log) { int ret = 1; const string& childCatName = catTable.GetName(); vector > parParKeys; vector > comboComboKeys; GetParents(parParKeys, comboComboKeys, childCatName); if (parParKeys.empty()) { #ifdef JW_DEBUG cout << "No parents to check for category " << catTable.GetName() << endl; #endif // No parents. Just return. return(ret); } vector cifItemNames; CifString::MakeCifItems(cifItemNames, catTable.GetName(), catTable.GetColumnNames()); FilterMissingItems(parParKeys, comboComboKeys, cifItemNames); for (unsigned int allParI = 0; allParI < parParKeys.size(); ++allParI) { vector& parKeys = parParKeys[allParI]; vector& comboKeys = comboComboKeys[allParI]; string parCatName; CifString::GetCategoryFromCifItem(parCatName, parKeys[0]); #if JW_DEBUG cout << "Current category " << catTable.GetName() << endl; cout << "Parent category " << parCatName << endl; cout << "Max group number " << pos->second << endl; // for ( unsigned int ii =0; ii < parKeys.size(); ii++) { cout << "parent # ii " << ii << " " << parKeys[ii] << endl; } for ( unsigned int ii =0; ii < comboKeys.size(); ii++) { for (unsigned int jj =0; jj < comboKeys[ii].size(); jj++) { cout << " comboKeys[][] " << ii << " " << jj << " child = " << comboKeys[ii][jj] << endl; } } #endif vector parKeyItems; for (unsigned int parKeyItemsI = 0; parKeyItemsI < parKeys.size(); ++parKeyItemsI) { string tmpItem; CifString::GetItemFromCifItem(tmpItem, parKeys[parKeyItemsI]); parKeyItems.push_back(tmpItem); } #ifdef VLAD_PERF cout << "Processing parent \"" << parCatName << "\" combo key: " << comboKeyI << " of " << comboKeys.size() << endl; #endif #ifdef JW_DEBUG cout << "Processing parent \"" << parCatName << "\" combo key: " << comboKeyI + 1 << " of " << comboKeys.size() << endl; cout << "In category " << catTable.GetName() << " row count " << catTable.GetNumRows() << endl; #endif #ifdef JW_HACK int iKeyDif; bool allowMissing = false; #endif for (unsigned int l = 0; l < catTable.GetNumRows(); ++l) { #ifdef JW_DEBUG cout << "++ In category " << catTable.GetName() << " row: " << l << " of " << catTable.GetNumRows() << endl; #endif #ifdef VLAD_PERF cout << " Processing combo key row: " << l << " of " << catTable.GetNumRows() << endl; #endif vector parKeyNonEmptyValues; vector parKeyAllValues; vector parKeyNonEmptyItems; vector childKeyNonEmptyItems; #ifdef JW_HACK vector skippedParKeyItems; iKeyDif=0; allowMissing=false; #endif for (unsigned int keyI = 0; keyI < comboKeys.size(); ++keyI) { string itemName; CifString::GetItemFromCifItem(itemName, comboKeys[keyI]); // loop for all rows const string& parKeyValue = catTable(l, itemName); parKeyAllValues.push_back(parKeyValue); if (CifString::IsEmptyValue(parKeyValue)) { #ifdef JW_HACK // Skip search for null/na/missing values skippedParKeyItems.push_back(parKeyItems[keyI]); #endif } else { parKeyNonEmptyValues.push_back(parKeyValue); parKeyNonEmptyItems.push_back(parKeyItems[keyI]); childKeyNonEmptyItems.push_back(comboKeys[keyI]); } } // For every key item in a combo key if (parKeyNonEmptyValues.empty()) continue; #ifndef VLAD_FIX_SINGLE_KEY_UNKNOWN_VALUE_NOT_REPORT_PARENT if (!block.IsTablePresent(parCatName)) { // Parent table does not exist. Ignore this fact. #ifdef JW_HACK if (parCatName != "chem_comp_atom" && parCatName != "atom_sites_alt") { log << "++ERROR - In block \"" << block.GetName() << "\", parent category \"" << parCatName << "\", of category \"" << catTable.GetName() << "\", is missing." << endl; } #endif break; } ISTable* parentCatTableP = block.GetTablePtr(parCatName); if (parentCatTableP->GetNumRows() == 0) { #ifdef JW_HACK log << "WARN - In block " << block.GetName() << " category " << catTable.GetName() << " parent table empty " << parCatName << endl; #endif // Parent table has no rows. Ignore this fact. break; } // Check existence in the parent for (unsigned int parKeyI = 0; parKeyI < parKeyItems.size(); ++parKeyI) { if (!CifString::IsEmptyValue(parKeyAllValues[parKeyI]) && !parentCatTableP->IsColumnPresent(parKeyItems[parKeyI])) { log << "ERROR - In block \"" << block.GetName() << "\", for child item \"" << comboKeys[parKeyI] << "\", parent key attribute \"" << parKeyItems[parKeyI] << "\" is not defined in parent category \"" << parCatName << "\"" << endl; ret = 0; return(ret); } } #endif #ifdef JW_HACK iKeyDif = comboKeys.size() - parKeyNonEmptyValues.size(); // // HACK - to deal with real missing values - // if (iKeyDif == 1) { if ( ((catTable.GetName() == "atom_site") && (parCatName == "entity_poly_seq") && (skippedParKeyItems[0] == "num")) || ((catTable.GetName() == "atom_site") && (parCatName == "pdbx_poly_seq_scheme") && (skippedParKeyItems[0] == "seq_id")) ) { allowMissing = true; } #ifdef JW_DEBUG if (allowMissing) { cout << "++INFO - Allowed exception (keydif=" << iKeyDif << ") " << " parent " << parCatName << " skipped parent item(s) " << skippedParKeyItems[0] << " in child " << catTable.GetName() << " row: " << l+1 << " of " << catTable.GetNumRows() << endl; } #endif } if (iKeyDif == 2) { if ((catTable.GetName() == "pdbx_poly_seq_scheme") && (parCatName == "atom_site") && ((skippedParKeyItems[0] == "auth_comp_id" && skippedParKeyItems[1] == "pdbx_PDB_ins_code") || (skippedParKeyItems[1] == "auth_comp_id" && skippedParKeyItems[0] == "pdbx_PDB_ins_code"))) { allowMissing = true; } else if ((catTable.GetName() == "atom_site") && (parCatName == "pdbx_poly_seq_scheme") && ((skippedParKeyItems[0] == "seq_id" && skippedParKeyItems[1] == "pdb_ins_code") || (skippedParKeyItems[1] == "seq_id" && skippedParKeyItems[0] == "pdb_ins_code"))) { allowMissing = true; } #ifdef JW_DEBUG if (allowMissing) { cout << "++INFO - Allowed exception (keydif=" << iKeyDif << ") " << " parent " << parCatName << " skipped parent item(s) " << skippedParKeyItems[0] << " and " << skippedParKeyItems[1] << " in child " << catTable.GetName() << " row: " << l+1 << " of " << catTable.GetNumRows() << endl; } #endif } if (iKeyDif == 3) { if ( (catTable.GetName() == "pdbx_poly_seq_scheme") && (parCatName == "atom_site") && ((skippedParKeyItems[0] == "auth_seq_id" && skippedParKeyItems[1] == "auth_comp_id" && skippedParKeyItems[2] == "pdbx_PDB_ins_code") || (skippedParKeyItems[0] == "auth_seq_id" && skippedParKeyItems[1] == "auth_comp_id" && skippedParKeyItems[2] == "pdbx_PDB_ins_code"))) { allowMissing = true; } else if ((catTable.GetName() == "struct_ref_seq_dif") && (parCatName == "pdbx_poly_seq_scheme") && ((skippedParKeyItems[0] == "mon_id" && skippedParKeyItems[1] == "seq_id" && skippedParKeyItems[2] == "pdb_ins_code") || (skippedParKeyItems[1] == "mon_id" && skippedParKeyItems[0] == "seq_id" && skippedParKeyItems[2] == "pdb_ins_code"))) { allowMissing = true; } #ifdef JW_DEBUG if (allowMissing) { cout << "++INFO - Allowed exception (keydif=" << iKeyDif << ") " << " parent " << parCatName << " skipped parent item(s) " << skippedParKeyItems[0] << " and " << skippedParKeyItems[1] << " and " << skippedParKeyItems[2] << " in child " << catTable.GetName() << " row: " << l+1 << " of " << catTable.GetNumRows() << endl; } #endif } // END HACK - #ifdef JW_DEBUG if (iKeyDif != 0 && !allowMissing) { cout << "++INFO - child category (keydif=" << iKeyDif << ") " << catTable.GetName() << " row: " << l << " of " << catTable.GetNumRows() << endl; } if (iKeyDif > 0) { if (allowMissing) { for ( unsigned int ii =0; ii < skippedParKeyItems.size(); ii++) { cout << "++INFO - Allowed incomplete parent key in " << parCatName << " " << ii+1 << " of " << skippedParKeyItems.size() << " -> " << skippedParKeyItems[ii] << endl; } } else { for (unsigned int ii =0; ii < skippedParKeyItems.size(); ii++) { cout << "++INFO - Incomplete parent key in " << parCatName << " " << ii+1 << " of " << skippedParKeyItems.size() << " -> " << skippedParKeyItems[ii] << endl; } } } #endif #endif #ifdef JW_HACK if ((iKeyDif == 0) || ((iKeyDif > 0) && !allowMissing)) #endif { unsigned int searchIndex = parentCatTableP->FindFirst(parKeyNonEmptyValues, parKeyNonEmptyItems); if (searchIndex == parentCatTableP->GetNumRows()) { #ifdef OLD_IMPL log << "ERROR - In block \"" << block.GetName() << " unmatched value in " << catTable.GetName() << " row " << l+1 << " in parent category " << parCatName << endl; for (unsigned int keyValI = 0; keyValI < parKeyNonEmptyValues.size(); ++keyValI) { log << " \"" << childKeyNonEmptyItems[keyValI] << "\" -> \"_" << parCatName << "." << parKeyNonEmptyItems[keyValI] << "\" value =\"" << parKeyNonEmptyValues[keyValI] << "\"" << endl; } #else string linkGroupIdLabel; GetLinkGroupIdLabel(linkGroupIdLabel, parKeys, comboKeys); if (linkGroupIdLabel.empty()) { log << "BIG TROUBLE; linkGroupId not found!" << endl; } log << "ERROR PARCHILD \"" << linkGroupIdLabel << "\" - In block \"" << block.GetName() << "\", in category \"" << childCatName << "\", in row# " << l + 1 << ", unmatched value in the parent \"" << parCatName << "\""; log << endl; #ifdef VLAD_MORE_CORRECTIONS log << "("; for (unsigned int keyValI = 0; keyValI < parKeyNonEmptyValues.size(); ++keyValI) { log << "\"" << childKeyNonEmptyItems[keyValI] << "\" -> \"_" << parCatName << "." << parKeyNonEmptyItems[keyValI] << "\" value = \"" << parKeyNonEmptyValues[keyValI] << "\""; if (keyValI != parKeyNonEmptyValues.size() - 1) log << ", "; } log << ")" << endl; #endif for (unsigned int keyValI = 0; keyValI < parKeyNonEmptyValues.size(); ++keyValI) { log << " \"" << childKeyNonEmptyItems[keyValI] << "\" -> \"_" << parCatName << "." << parKeyNonEmptyItems[keyValI] << "\" value =\"" << parKeyNonEmptyValues[keyValI] << "\"" << endl; } #endif #ifdef JW_DEBUG cout << "ERROR - In block \"" << block.GetName() << " unsatisfied child value in " << catTable.GetName() << " row " << l+1 << " parent category " << parCatName << endl; cout << "ERROR - full key \"" << comboKeys.size() << " realized key size " << parKeyNonEmptyValues.size() << endl; for (unsigned int keyValI = 0; keyValI < parKeyNonEmptyValues.size(); ++keyValI) { cout << " \"" << childKeyNonEmptyItems[keyValI] << "\"->\"" << parCatName << "." << parKeyNonEmptyItems[keyValI] << "\" value =\"" << parKeyNonEmptyValues[keyValI] << "\"" << endl; } #endif // JW_DEBUG } ret = 0; } } // For every row in child } // For every parent return(ret); } void CifParentChild::WriteGroupTables(Block& block) { ISTable* tmpGroupTableP = new ISTable(); *tmpGroupTableP = *_groupTableP; ISTable* tmpGroupListTableP = new ISTable(); *tmpGroupListTableP = *_groupListTableP; tmpGroupTableP->DeleteColumn("parent_category_id"); if (tmpGroupTableP->GetNumRows() != 0) block.WriteTable(tmpGroupTableP); if (tmpGroupListTableP->GetNumRows() != 0) block.WriteTable(tmpGroupListTableP); } ISTable* CifParentChild::CreateKeysTableOld(const vector& cifItemNames, map& maxKeyGroups) { // Prepare the table that will contain all the needed keys information // This table will have four columns: child key CIF item, group number // parent key CIF item and parent category name ISTable* keysTableP = new ISTable(); keysTableP->AddColumn("childKeyCifItem"); keysTableP->AddColumn("keyGroup"); keysTableP->AddColumn("parKeyCifItem"); keysTableP->AddColumn("parCategory"); FillKeysTableOld(*keysTableP, cifItemNames, maxKeyGroups); return(keysTableP); } void CifParentChild::FillKeysTableOld(ISTable& keysTable, const vector& cifItemNames, map& maxKeyGroups) { vector keyList; keyList.push_back("parKeyCifItem"); for (unsigned int cifItemI = 0; cifItemI < cifItemNames.size(); ++cifItemI) { // cifItemNames are child's items vector parCifItems; GetParentCifItems(parCifItems, cifItemNames[cifItemI]); sort(parCifItems.begin(), parCifItems.end()); for (unsigned int parI = 0; parI < parCifItems.size(); ++parI) { string parCatName; CifString::GetCategoryFromCifItem(parCatName, parCifItems[parI]); vector keyTarget; keyTarget.push_back(parCifItems[parI]); vector parents; keysTable.Search(parents, keyTarget, keyList); unsigned int newKeyGroupInt = 1; if (!parents.empty()) { newKeyGroupInt = String::StringToInt(keysTable( parents[parents.size() - 1], "keyGroup")); ++newKeyGroupInt; } if (newKeyGroupInt > maxKeyGroups[parCatName]) maxKeyGroups[parCatName] = newKeyGroupInt; string newKeyGroup = String::IntToString(newKeyGroupInt); vector row; row.push_back(cifItemNames[cifItemI]); row.push_back(newKeyGroup); row.push_back(parCifItems[parI]); row.push_back(parCatName); keysTable.AddRow(row); } // For all item's parent items (that can be in different parents) } // For all items in the category } void CifParentChild::GetParentCifItems(vector& parCifItems, const string& cifItemName) { parCifItems.clear(); vector childCifItem; childCifItem.push_back(cifItemName); vector childNameCol; childNameCol.push_back("child_name"); vector parLoc; _parChildTableP->Search(parLoc, childCifItem, childNameCol); for (unsigned int parLocI = 0; parLocI < parLoc.size(); ++parLocI) { parCifItems.push_back((*_parChildTableP)(parLoc[parLocI], "parent_name")); } } unsigned int CifParentChild::LastGroupNum(const string& childCat) { vector searchCol; searchCol.push_back("category_id"); vector searchVal; searchVal.push_back(childCat); vector found; unsigned int lastGroupNum = 0; _groupTableP->Search(found, searchVal, searchCol); for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { unsigned int currGroupNum = String::StringToInt((*_groupTableP)(found[foundI], "link_group_id")); if (currGroupNum > lastGroupNum) lastGroupNum = currGroupNum; } return (lastGroupNum); } void CifParentChild::FilterMissingItems(vector >& parParKeys, vector >& comboComboKeys, const vector& cifItemNames) { // Identify missing items indices for (unsigned int allParI = 0; allParI < parParKeys.size(); ++allParI) { vector& parKeys = parParKeys[allParI]; vector& comboKeys = comboComboKeys[allParI]; vector remIndices; for (unsigned int keysI = 0; keysI < comboKeys.size(); ++keysI) { if (!GenCont::IsInVector(comboKeys[keysI], cifItemNames)) remIndices.push_back(keysI); } sort (remIndices.begin(), remIndices.end()); for (unsigned int indI = 0; indI < remIndices.size(); ++indI) { // Delete elements from end to begin parKeys.erase(parKeys.begin() + remIndices[remIndices.size() - indI - 1]); comboKeys.erase(comboKeys.begin() + remIndices[remIndices.size() - indI - 1]); } } } core-wrapper-v1.005-prod-src/cif-file/src/DicFile.C0000644007671600274300000013250712231222066021760 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DicFile.C ** ** \brief Implementation file for DicFile class. */ #include #include "GenString.h" #include "CifString.h" #ifdef VLAD_DO_WE_NEED_THIS #include "CifDataInfo.h" #include "CifParentChild.h" #endif #include "DicFile.h" using std::ofstream; using std::ostream; using std::ios; using std::endl; DicFile::DicFile(const eFileMode fileMode, const string& objFileName, const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue) : CifFile(fileMode, objFileName, verbose, caseSense, maxLineLength, nullValue), _formatP(NULL) { _formatP = new ISTable("ddlformat"); _formatP->AddColumn("dbName"); _formatP->AddColumn("type"); _formatP->AddColumn("catName"); } DicFile::DicFile(const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue) : CifFile(verbose, caseSense, maxLineLength, nullValue), _formatP(NULL) { _formatP = new ISTable("ddlformat"); _formatP->AddColumn("dbName"); _formatP->AddColumn("type"); _formatP->AddColumn("catName"); } DicFile::~DicFile() { if (_formatP != NULL) { delete(_formatP); } } ISTable* DicFile::GetFormatTable() { return(_formatP); } int DicFile::WriteFormatted(const string& cifFileName, ISTable* formatP) { int iret = 0; ofstream cifo(cifFileName.c_str(), ios::out | ios::trunc); if (formatP != NULL) iret = WriteFormatted(cifo, formatP); else iret = WriteFormatted(cifo, _formatP); cifo.close(); return(iret); } int DicFile::WriteFormatted(ostream& cifo, ISTable* formatP) { return(WriteFormatted(cifo, this, formatP)); } int DicFile::WriteFormatted(const string& cifFileName, TableFile* ddl, ISTable* formatP) { int iret = 0; ofstream cifo(cifFileName.c_str(), ios::out | ios::trunc); if (formatP != NULL) iret = WriteFormatted(cifo, ddl, formatP); else iret = WriteFormatted(cifo, ddl, _formatP); cifo.close(); return(iret); } int DicFile::WriteFormatted(ostream& cifo, TableFile* ddl, ISTable* formatP) { ISTable *tblP = NULL; ISTable *cattbl = NULL; ISTable *cattbl2 = NULL; ISTable *itemtbl = NULL; ISTable *itemtblddl = NULL; unsigned int numColumn; int k, ilen; unsigned int linePos; int i2,i3,i4; int cwid, *cwidth=NULL; string categoryName; string categoryName2; string catName; string itemName; string itemName2; string item2; vector TableNames; string BlockName; vector list; vector list2; vector listcat; vector listcat2; vector listitem; vector listitem2; vector listOut; vector listOutcat; vector listOutcat2; vector listOutItem; vector listOutItem2; vector target; vector target2; vector targetcat; vector targetcat2; vector targetitem; listitem2.clear(); listitem2.push_back("category_id"); list.push_back("dbName"); list.push_back("type"); /* This is loop for all datablocks - we have to assume that dictionary might have more then one datablock */ for (unsigned int ib0 = 0; ib0 < _blocks.size(); ++ib0) { string loopBlockName = _blocks[ib0].GetName(); Block& block = GetBlock(loopBlockName); #if DEBUG cerr << "Writing data block " << loopBlockName << "["<< ib0 << " of " << _blocks.size() << "]"<< " Null is " << _nullValue << endl; #endif cifo << "data_" << loopBlockName << endl; /* Table format has information wich tables have information about datablock, category save frame and item save frame. This table is creatid during reading dictionary, and have to be input in this method. */ target.push_back(loopBlockName); target.push_back("data"); formatP->Search(listOut, target, list); if (!listOut.empty()) { for (unsigned int l = 0; l < listOut.size(); ++l) { //format->GetCell(categoryName, string("catName"), listOut[l]); categoryName = (*formatP)(listOut[l], "catName"); tblP = block.GetTablePtr(categoryName); unsigned int numColumn = tblP->GetNumColumns(); unsigned int numRow = tblP->GetNumRows(); cifo << "# " << endl; if (numRow <= 0) { if (true /*emptyTable*/) { const vector& colNames = tblP->GetColumnNames(); cwid = -1; for (unsigned int i=0; i< numColumn; i++) { ilen = colNames[i].size(); if (ilen > cwid) cwid=ilen; } for (unsigned int i=0; i< numColumn; i++) { linePos = 0; _PrintItemName(cifo, categoryName, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos); ilen = colNames[i].size(); for (k=0; k < 2+cwid-ilen; k++) cifo << " "; linePos = cwid+2; cifo << _nullValue; if (linePos != 0) cifo << endl; } } } else if (numRow == 1) { const vector& colNames = tblP->GetColumnNames(); const vector& rowValues = tblP->GetRow(0); cwid = -1; for (unsigned int i=0; i< numColumn; i++) { ilen = colNames[i].size(); if ( ilen > cwid) cwid=ilen; } for (unsigned int i=0; i< numColumn; i++) { linePos = 0; _PrintItemName(cifo, categoryName, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos); ilen = colNames[i].size(); for (k=0; k < 2+cwid-ilen; k++) cifo << " "; linePos = cwid+2; _PrintItemValue(cifo, rowValues[i], linePos); if (linePos != 0) cifo << endl; } } else { cifo << "loop_" << endl; const vector& colNames = tblP->GetColumnNames(); for (unsigned int i=0; i< numColumn; i++) { linePos = 0; _PrintItemName(cifo, categoryName, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos); cifo << endl; } // --- cwidth = new int[numColumn]; for (unsigned int i=0; i< numColumn; i++) { cwidth[i]=-1+2; } unsigned int j = 0; unsigned int m = 0; while (j < numRow) { const vector& rowValues = tblP->GetRow(m); if (!rowValues.empty()) { for (unsigned int i=0; i< numColumn; i++) { ilen = rowValues[i].size(); if ( _IsQuotableText(rowValues[i])) ilen+=2; if ( ilen > cwidth[i] - 2) cwidth[i]=ilen+2; } j++; } m++; } j = 0; m = 0; while (j < numRow) { linePos = 0; const vector& rowValues = tblP->GetRow(m); if (!rowValues.empty()) { for (unsigned int i=0; i< numColumn; i++) { ilen=_PrintItemValue(cifo, rowValues[i], linePos); if (linePos != 0) { if (linePos + cwidth[i]-2-ilen < _maxCifLineLength) for (k=0; k < cwidth[i]-2-ilen; k++) cifo << " "; linePos += cwidth[i]-2-ilen; } } if (linePos != 0) cifo << endl; j++; } m++; } if (cwidth) delete[] cwidth; } } } // category save frames // target for format-seaching category for category save frame target.clear(); target.push_back(loopBlockName); target.push_back("category"); // target for format-seaching category for item save frame target2.clear(); target2.push_back(loopBlockName); target2.push_back("item"); // Creates index on table item, in ddl and dictionary, on column named name // Assumtion that ddl has table item, and that table hase column name itemtbl=block.GetTablePtr("item"); BlockName = ddl->GetFirstBlockName(); Block& firstBlock = ddl->GetBlock(BlockName); itemtblddl=firstBlock.GetTablePtr("item"); listitem.clear(); listitem.push_back("name"); // Creates index on table category, in ddl and dictionary, on column // named id and index on columns id+implicit_key // Assumtion that ddl has table category, and that table hase column id // and implicit_key cattbl=block.GetTablePtr("category"); listcat.clear(); listcat.push_back("id"); listcat.clear(); listcat.push_back("implicit_key"); // creating indices for all tables on column with mandatory_code=implicit // assumption: table item has columns category_id and mandatory_code block.GetTableNames(TableNames); unsigned int num = TableNames.size(); listitem.clear(); listitem.push_back("category_id"); listitem.push_back("mandatory_code"); for (unsigned int l=0; l in column // category_id and value "implicit" in column "mandatory_code" itemtblddl->Search(listOutItem, targetitem, listitem); if (!listOutItem.empty()) { //itemtblddl->GetCell(itemName,string("name"),listOutItem[0]); itemName = (*itemtblddl)(listOutItem[0], "name"); cattbl2=block.GetTablePtr(TableNames[l]); CifString::GetItemFromCifItem(item2, itemName); listcat2.clear(); listcat2.push_back(item2); } } TableNames.clear(); // loop for all categories in current datablock; print save frame targetcat.clear(); targetcat.push_back(loopBlockName); listOutcat.clear(); //searchs all tables that belong to current datablock cattbl->Search(listOutcat, targetcat, listcat); if (!listOutcat.empty()) { for (i2=0; i2<(int)(listOutcat.size());i2++) { //cattbl->GetCell(categoryName,string("id"),listOutcat[i2]); categoryName = (*cattbl)(listOutcat[i2], "id"); String::UpperCase(categoryName, catName); cifo << "save_" < in column // "dbName" and "category" in column "type" // that will find category, category_examples.... // in all this tables are information wich have to be placed in // save frame for category // the following loop is for all this tables formatP->Search(listOut, target, list); if (!listOut.empty()) { for (i3=0; i3<(int)(listOut.size());i3++) { //format->GetCell(categoryName2,string("catName"),listOut[i3]); categoryName2 = (*formatP)(listOut[i3], "catName"); cattbl2=block.GetTablePtr(categoryName2); // implicit value for "category" is name of datablock for column // "imlicit_key" and name of save frame for column "id", for all // other tables implicit value is name of save frame // assumption: in table item in ddl in column named implicit // is defined wich colum has implicit value // for table category, implicit value "imlicit_key" is name of // datablock, "id"= name of save frame if (!String::IsCiEqual(categoryName2,"category")) { targetitem.clear(); targetitem.push_back(categoryName2); targetitem.push_back("implicit"); listOutItem.clear(); // in table item in ddl searchs rows with value in column // category_id and value "implicit" in column "mandatory_code" itemtblddl->Search(listOutItem, targetitem, listitem); if (!listOutItem.empty()) { //itemtblddl->GetCell(itemName,string("name"),listOutItem[0]); itemName = (*itemtblddl)(listOutItem[0], "name"); CifString::GetItemFromCifItem(item2, itemName); } } else item2 = "id"; listcat2.clear(); listcat2.push_back(item2); targetcat2.clear(); targetcat2.push_back(categoryName); listOutcat2.clear(); cattbl2->Search(listOutcat2, targetcat2, listcat2); // writes values for particular category like ATOM_SITE,SYMMETRY, // for all tables that describe category like category, category_key, // category_group if (!listOutcat2.empty()) { if (listOutcat2.size() == 1) { // pair numColumn = cattbl2->GetNumColumns(); const vector& colNames = cattbl2->GetColumnNames(); const vector& rowValues = cattbl2->GetRow(listOutcat2[0]); cwid = -1; for (unsigned int i=0; i< numColumn; i++) { ilen = colNames[i].size(); if ( ilen > cwid) cwid=ilen; } for (unsigned int i=0; i< numColumn; i++) { _PrintItemIdent(cifo, linePos); _PrintItemName(cifo, categoryName2, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos, true); _PrintItemValue(cifo, rowValues[i], linePos); if (linePos != 0) cifo << endl; } } if (listOutcat2.size() > 1) { // loop cifo << " loop_" << endl; numColumn = cattbl2->GetNumColumns(); const vector& colNames = cattbl2->GetColumnNames(); for (unsigned int i=0; i< numColumn; i++) { _PrintItemIdent(cifo, linePos); _PrintItemName(cifo, categoryName2, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos, true); cifo << endl; } // --- cwidth = new int[numColumn]; for (unsigned int i=0; i< numColumn; i++) { cwidth[i]=-1+2; } for (unsigned int j=0; j < listOutcat2.size(); ++j) { const vector& rowValues = cattbl2->GetRow(listOutcat2[j]); for (unsigned int i=0; i< numColumn; i++) { ilen = rowValues[i].size(); if ( _IsQuotableText(rowValues[i])) ilen+=2; if ( ilen > cwidth[i]) cwidth[i]=ilen; } } for (unsigned int j=0; j < listOutcat2.size(); ++j) { linePos = 0; const vector& rowValues = cattbl2->GetRow(listOutcat2[j]); for (unsigned int i=0; i< numColumn; i++) { ilen=_PrintItemValue(cifo, rowValues[i], linePos,eNONE,cwidth[i]); } if (linePos != 0) cifo << endl; } if (cwidth) delete[] cwidth; } } } } cifo << " save_" <Search(listOutItem, targetitem, listitem2); if (!listOutItem.empty()) { for (i4=0; i4<(int)(listOutItem.size()); i4++) { // VLAD - Potential bug ?? should the second argument be "name" //itemtbl->GetCell(itemName,string("name"),listOutItem[i4]); itemName = (*itemtbl)(listOutItem[i4], "name"); cifo << "save_" <Search(listOut, target2, list); if (!listOut.empty()) { // writes values for particular item like atom_site.aniso_B[1][1] //,symmetry.entry_id // for all tables that describe item like item, item_description // item_default.... for (i3=0; i3<(int)(listOut.size());i3++) { //format->GetCell(categoryName2,string("catName"),listOut[i3]); categoryName2 = (*formatP)(listOut[i3], "catName"); cattbl2=block.GetTablePtr(categoryName2); targetitem.clear(); targetitem.push_back(categoryName2); targetitem.push_back("implicit"); listOutItem2.clear(); // searchs in table item in ddl all rows with in // column "category_id" and "implicit" in column "mandatory_code" // assumption : there is only one row with this characteristic // in column name is name of implicit item for this category // later this category will be searched to find // particular item i column name found in this search itemtblddl->Search(listOutItem2, targetitem, listitem); if (!listOutItem2.empty()) { //itemtblddl->GetCell(itemName2,string("name"),listOutItem2[0]); itemName2 = (*itemtblddl)(listOutItem2[0], "name"); CifString::GetItemFromCifItem(item2, itemName2); listcat2.clear(); listcat2.push_back(item2); targetcat2.clear(); targetcat2.push_back(itemName); listOutcat2.clear(); // search one of table related to item cattbl2->Search(listOutcat2, targetcat2, listcat2); // here is part to write value(s) for thiscategory if (!listOutcat2.empty()) { if (listOutcat2.size() == 1) { // pair numColumn = cattbl2->GetNumColumns(); const vector& colNames = cattbl2->GetColumnNames(); const vector& rowValues = cattbl2->GetRow(listOutcat2[0]); cwid = -1; for (unsigned int i=0; i< numColumn; i++) { ilen = colNames[i].size(); if ( ilen > cwid) cwid=ilen; } for (unsigned int i=0; i< numColumn; i++) { linePos=8; //************** _PrintItemIdent(cifo, linePos); _PrintItemName(cifo, categoryName2, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos, true); _PrintItemValue(cifo, rowValues[i], linePos); if (linePos != 0) cifo << endl; } } if (listOutcat2.size() > 1) { // loop cifo << " loop_" << endl; numColumn = cattbl2->GetNumColumns(); const vector& colNames = cattbl2->GetColumnNames(); for (unsigned int i=0; i< numColumn; i++) { _PrintItemIdent(cifo, linePos); _PrintItemName(cifo, categoryName2, colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos, true); cifo << endl; } // --- cwidth = new int[numColumn]; for (unsigned int i=0; i< numColumn; i++) { cwidth[i]=-1+2; } for (unsigned int j=0; j < listOutcat2.size(); ++j) { const vector& rowValues = cattbl2->GetRow(listOutcat2[j]); for (unsigned int i=0; i< numColumn; i++) { ilen = rowValues[i].size(); if ( _IsQuotableText(rowValues[i])) ilen+=2; if ( ilen > cwidth[i]) cwidth[i]=ilen; } } for (unsigned int j=0; j < listOutcat2.size(); ++j) { linePos = 0; const vector& rowValues = cattbl2->GetRow(listOutcat2[j]); for (unsigned int i=0; i< numColumn; i++) { ilen=_PrintItemValue(cifo, rowValues[i], linePos,eNONE,cwidth[i]); } if (linePos != 0) cifo << endl; } if (cwidth) delete[] cwidth; } } } } } cifo << " save_" < catList; vector catList2; vector catkeyList; vector listOut2; vector catTarget; vector catkeyTarget; string cell; string categoryName; string itemName; string blockName; vector > duplRows; blockName = ddl->GetFirstBlockName(); Block& firstBlock = ddl->GetBlock(blockName); for (unsigned int ib = 0; ib < _blocks.size(); ++ib) { Block& block = GetBlock(_blocks[ib].GetName()); catkey = firstBlock.GetTablePtr("category_key"); catkeyList.clear(); catkeyList.push_back("id"); vector tableNames; block.GetTableNames(tableNames); for (unsigned int jt = 0; jt < tableNames.size(); ++jt) { tbl = block.GetTablePtr(tableNames[jt]); catkeyTarget.clear(); catkeyTarget.push_back(tableNames[jt]); catkey->Search(listOut2, catkeyTarget, catkeyList); if (!listOut2.empty()) { catList2.clear(); for (unsigned int i = 0; i < listOut2.size(); ++i) { //catkey->GetCell(cell, string("name"), listOut2[i]); cell = (*catkey)(listOut2[i], "name"); CifString::GetItemFromCifItem(itemName, cell); catList2.push_back(itemName); } // Third argument (false) indicates that the duplicate rows // will not be kept, i.e., they will be deleted #ifndef VLAD_PRINT_DUPL_ROWS tbl->FindDuplicateRows(duplRows, catList2, false); #else tbl->FindDuplicateRows(duplRows, catList2, true); if (!duplRows.empty()) { cout << "Duplicate rows for table: \"" << tbl->GetName() << "\"" << endl; const vector& colNames = tbl->GetColumnNames(); for (unsigned int colI = 0; colI < colNames.size(); ++colI) { cout << colNames[colI] << " "; } cout << endl; for (unsigned int duplI = 0; duplI < duplRows.size(); ++duplI) { for (unsigned int colI = 0; colI < colNames.size(); ++colI) { cout << (*tbl)(duplRows[duplI].second, colNames[colI]) << " "; } cout << endl; } } #endif } listOut2.clear(); } } } CifFile* DicFile::GetRefFile() { CifFile* refFileP = new CifFile(); refFileP->AddBlock("ref_block"); Block& block = refFileP->GetBlock(refFileP->GetFirstBlockName()); ISTable* catTableP = new ISTable("category"); catTableP->AddColumn("id"); catTableP->AddColumn("mandatory_code"); catTableP->AddColumn("implicit_key"); ISTable* tableP = catTableP; AddRefRow(*tableP, "datablock", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "datablock_methods", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category_key", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category_group", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category_group_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "category_methods", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "sub_category", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "sub_category_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "sub_category_methods", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_aliases", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_default", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_dependent", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_description", "yes", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_enumeration", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_linked", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_methods", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_range", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_related", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_structure", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_structure_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_sub_category", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_type", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_type_conditions", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_type_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_units", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_units_conversion", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "item_units_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "method_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "dictionary", "yes", "mmcif_ddl.dic"); AddRefRow(*tableP, "dictionary_history", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_category_description", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_category_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item_description", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item_enumeration", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item_range", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item_type", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "ndb_item", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_category_context", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_context", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_linked_group", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_linked_group_list", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_range", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_type", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_category_description", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_category_examples", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_description", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_enumeration", "no", "mmcif_ddl.dic"); AddRefRow(*tableP, "pdbx_item_examples", "no", "mmcif_ddl.dic"); ISTable* itemTableP = new ISTable("item"); itemTableP->AddColumn("name"); itemTableP->AddColumn("category_id"); itemTableP->AddColumn("mandatory_code"); tableP = itemTableP; AddRefRow(*tableP, "_datablock.id","datablock","implicit"); AddRefRow(*tableP, "_datablock.description","datablock","yes"); AddRefRow(*tableP, "_datablock_methods.datablock_id","datablock_methods","implicit"); AddRefRow(*tableP, "_datablock_methods.method_id","datablock_methods","yes"); AddRefRow(*tableP, "_category.id","category","yes"); AddRefRow(*tableP, "_category.description","category","yes"); AddRefRow(*tableP, "_category.implicit_key","category","implicit"); AddRefRow(*tableP, "_category.mandatory_code","category","yes"); AddRefRow(*tableP, "_category_examples.id","category_examples","implicit"); AddRefRow(*tableP, "_category_examples.case","category_examples","yes"); AddRefRow(*tableP, "_category_examples.detail","category_examples","no"); AddRefRow(*tableP, "_category_key.name","category_key","yes"); AddRefRow(*tableP, "_category_key.id","category_key","implicit"); AddRefRow(*tableP, "_category_group.id","category_group","yes"); AddRefRow(*tableP, "_category_group.category_id","category_group" ,"implicit"); AddRefRow(*tableP, "_category_group_list.id","category_group_list" ,"yes"); AddRefRow(*tableP, "_category_group_list.description","category_group_list" ,"yes"); AddRefRow(*tableP, "_category_group_list.parent_id","category_group_list" ,"no"); AddRefRow(*tableP, "_category_methods.category_id","category_methods" ,"implicit"); AddRefRow(*tableP, "_category_methods.method_id","category_methods" ,"yes"); AddRefRow(*tableP, "_sub_category.id" ,"sub_category" ,"yes"); AddRefRow(*tableP, "_sub_category.description","sub_category" ,"yes"); AddRefRow(*tableP, "_sub_category_examples.id","sub_category_examples" ,"yes"); AddRefRow(*tableP, "_sub_category_examples.case","sub_category_examples" ,"yes"); AddRefRow(*tableP, "_sub_category_examples.detail","sub_category_examples" ,"no"); AddRefRow(*tableP, "_sub_category_methods.sub_category_id","sub_category_methods" ,"yes"); AddRefRow(*tableP, "_sub_category_methods.method_id" ,"sub_category_methods" ,"yes"); AddRefRow(*tableP, "_item.name","item" ,"implicit"); AddRefRow(*tableP, "_item.mandatory_code","item" ,"yes"); AddRefRow(*tableP, "_item.category_id" ,"item" ,"implicit"); AddRefRow(*tableP, "_item_aliases.name","item_aliases" ,"implicit"); AddRefRow(*tableP, "_item_aliases.alias_name" ,"item_aliases" ,"yes"); AddRefRow(*tableP, "_item_aliases.dictionary" ,"item_aliases" ,"yes"); AddRefRow(*tableP, "_item_aliases.version" ,"item_aliases" ,"yes"); AddRefRow(*tableP, "_item_default.name" ,"item_default" ,"implicit"); AddRefRow(*tableP, "_item_default.value" ,"item_default" ,"no"); AddRefRow(*tableP, "_item_dependent.name" ,"item_dependent" ,"implicit"); AddRefRow(*tableP, "_item_dependent.dependent_name" ,"item_dependent" ,"yes"); AddRefRow(*tableP, "_item_description.name" ,"item_description","implicit"); AddRefRow(*tableP, "_item_description.description" ,"item_description","yes"); AddRefRow(*tableP, "_item_enumeration.name" ,"item_enumeration","implicit"); AddRefRow(*tableP, "_item_enumeration.value" ,"item_enumeration","yes"); AddRefRow(*tableP, "_item_enumeration.detail" ,"item_enumeration","no"); AddRefRow(*tableP, "_item_examples.name" ,"item_examples" ,"implicit"); AddRefRow(*tableP, "_item_examples.case" ,"item_examples" ,"yes"); AddRefRow(*tableP, "_item_examples.detail" ,"item_examples" ,"no"); AddRefRow(*tableP, "_item_linked.child_name" ,"item_linked" ,"yes"); AddRefRow(*tableP, "_item_linked.parent_name" ,"item_linked" ,"implicit"); AddRefRow(*tableP, "_item_methods.name" ,"item_methods" ,"implicit"); AddRefRow(*tableP, "_item_methods.method_id" ,"item_methods" ,"yes"); AddRefRow(*tableP, "_item_range.name" ,"item_range" ,"implicit"); AddRefRow(*tableP, "_item_range.minimum" ,"item_range" ,"yes"); AddRefRow(*tableP, "_item_range.maximum" ,"item_range" ,"yes"); AddRefRow(*tableP, "_item_range.ordinal" ,"item_range" ,"implicit-ordinal"); AddRefRow(*tableP, "_item_related.name" ,"item_related" ,"implicit"); AddRefRow(*tableP, "_item_related.related_name" ,"item_related" ,"yes"); AddRefRow(*tableP, "_item_related.function_code" ,"item_related" ,"yes"); AddRefRow(*tableP, "_item_structure.name" ,"item_structure" ,"implicit"); AddRefRow(*tableP, "_item_structure.code" ,"item_structure" ,"yes"); AddRefRow(*tableP, "_item_structure.organization" ,"item_structure" ,"yes"); AddRefRow(*tableP, "_item_structure_list.code" ,"item_structure_list" ,"yes"); AddRefRow(*tableP, "_item_structure_list.index" ,"item_structure_list" ,"yes"); AddRefRow(*tableP, "_item_structure_list.dimension" ,"item_structure_list" ,"yes"); AddRefRow(*tableP, "_item_sub_category.name" ,"item_sub_category" ,"implicit"); AddRefRow(*tableP, "_item_sub_category.id" ,"item_sub_category" ,"yes"); AddRefRow(*tableP, "_item_type.name" ,"item_type" ,"implicit"); AddRefRow(*tableP, "_item_type.code" ,"item_type" ,"yes"); AddRefRow(*tableP, "_item_type_conditions.name" ,"item_type_conditions","implicit"); AddRefRow(*tableP, "_item_type_conditions.code" ,"item_type_conditions","yes"); AddRefRow(*tableP, "_item_type_list.code" ,"item_type_list" ,"yes"); AddRefRow(*tableP, "_item_type_list.primitive_code" ,"item_type_list" ,"yes"); AddRefRow(*tableP, "_item_type_list.construct" ,"item_type_list" ,"no"); AddRefRow(*tableP, "_item_type_list.detail" ,"item_type_list" ,"no"); AddRefRow(*tableP, "_item_units.name" ,"item_units" ,"implicit"); AddRefRow(*tableP, "_item_units.code" ,"item_units" ,"yes"); AddRefRow(*tableP, "_item_units_conversion.from_code" ,"item_units_conversion","yes"); AddRefRow(*tableP, "_item_units_conversion.to_code" ,"item_units_conversion","yes"); AddRefRow(*tableP, "_item_units_conversion.operator" ,"item_units_conversion","yes"); AddRefRow(*tableP, "_item_units_conversion.factor" ,"item_units_conversion","yes"); AddRefRow(*tableP, "_item_units_list.code" ,"item_units_list" ,"yes"); AddRefRow(*tableP, "_item_units_list.detail" ,"item_units_list" ,"no"); AddRefRow(*tableP, "_method_list.id" ,"method_list" ,"yes"); AddRefRow(*tableP, "_method_list.detail" ,"method_list" ,"no"); AddRefRow(*tableP, "_method_list.inline" ,"method_list" ,"yes"); AddRefRow(*tableP, "_method_list.code" ,"method_list" ,"yes"); AddRefRow(*tableP, "_method_list.language" ,"method_list" ,"yes"); AddRefRow(*tableP, "_dictionary.datablock_id" ,"dictionary" ,"implicit"); AddRefRow(*tableP, "_dictionary.title" ,"dictionary" ,"yes"); AddRefRow(*tableP, "_dictionary.version" ,"dictionary" ,"yes"); AddRefRow(*tableP, "_dictionary_history.version" ,"dictionary_history" ,"yes"); AddRefRow(*tableP, "_dictionary_history.update" ,"dictionary_history" ,"yes"); AddRefRow(*tableP, "_dictionary_history.revision" ,"dictionary_history" ,"yes"); AddRefRow(*tableP, "_ndb_category_description.id" ,"ndb_category_description","implicit"); AddRefRow(*tableP, "_ndb_category_description.description" ,"ndb_category_description" ,"yes"); AddRefRow(*tableP, "_ndb_category_examples.id" ,"ndb_category_examples" ,"implicit"); AddRefRow(*tableP, "_ndb_category_examples.case" ,"ndb_category_examples" ,"yes"); AddRefRow(*tableP, "_ndb_category_examples.detail" ,"ndb_category_examples" ,"no"); AddRefRow(*tableP, "_ndb_item_description.name" ,"ndb_item_description" ,"implicit"); AddRefRow(*tableP, "_ndb_item_description.description" ,"ndb_item_description" ,"yes"); AddRefRow(*tableP, "_ndb_item_enumeration.name" ,"ndb_item_enumeration" ,"implicit"); AddRefRow(*tableP, "_ndb_item_enumeration.value" ,"ndb_item_enumeration" ,"yes"); AddRefRow(*tableP, "_ndb_item_enumeration.detail" ,"ndb_item_enumeration" ,"no"); AddRefRow(*tableP, "_ndb_item_examples.case" ,"ndb_item_examples" ,"yes"); AddRefRow(*tableP, "_ndb_item_examples.detail" ,"ndb_item_examples" ,"yes"); AddRefRow(*tableP, "_ndb_item_examples.name" ,"ndb_item_examples" ,"implicit"); AddRefRow(*tableP, "_ndb_item_range.ordinal" ,"ndb_item_range" ,"implicit-ordinal"); AddRefRow(*tableP, "_ndb_item_range.name" ,"ndb_item_range" ,"implicit"); AddRefRow(*tableP, "_ndb_item_range.minimum" ,"ndb_item_range" ,"yes"); AddRefRow(*tableP, "_ndb_item_range.maximum" ,"ndb_item_range" ,"yes"); AddRefRow(*tableP, "_ndb_item_type.name" ,"ndb_item_type" ,"implicit"); AddRefRow(*tableP, "_ndb_item_type.code" ,"ndb_item_type" ,"yes"); AddRefRow(*tableP, "_ndb_item.name" ,"ndb_item" ,"implicit"); AddRefRow(*tableP, "_ndb_item.mandatory_code" ,"ndb_item" ,"yes"); AddRefRow(*tableP, "_pdbx_category_context.category_id" ,"pdbx_category_context" ,"implicit"); AddRefRow(*tableP, "_pdbx_category_context.type" ,"pdbx_category_context" ,"yes"); AddRefRow(*tableP, "_pdbx_item_context.item_name" ,"pdbx_item_context" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_context.type" ,"pdbx_item_context" ,"yes"); AddRefRow(*tableP, "_pdbx_item_linked_group.category_id","pdbx_item_linked_group","yes"); AddRefRow(*tableP, "_pdbx_item_linked_group.link_group_id","pdbx_item_linked_group","yes"); AddRefRow(*tableP, "_pdbx_item_linked_group.label" ,"pdbx_item_linked_group","yes"); AddRefRow(*tableP, "_pdbx_item_linked_group.context" ,"pdbx_item_linked_group","no"); AddRefRow(*tableP, "_pdbx_item_linked_group.condition_id" ,"pdbx_item_linked_group","no"); AddRefRow(*tableP, "_pdbx_item_linked_group_list.child_category_id","pdbx_item_linked_group_list" ,"yes"); AddRefRow(*tableP, "_pdbx_item_linked_group_list.link_group_id" ,"pdbx_item_linked_group_list" ,"yes"); AddRefRow(*tableP, "_pdbx_item_linked_group_list.child_name" ,"pdbx_item_linked_group_list" ,"yes"); AddRefRow(*tableP, "_pdbx_item_linked_group_list.parent_name" ,"pdbx_item_linked_group_list" ,"yes"); AddRefRow(*tableP, "_pdbx_item_linked_group_list.parent_category_id" ,"pdbx_item_linked_group_list" ,"yes"); AddRefRow(*tableP, "_pdbx_item_range.ordinal" ,"pdbx_item_range" ,"implicit-ordinal"); AddRefRow(*tableP, "_pdbx_item_range.name" ,"pdbx_item_range" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_range.minimum" ,"pdbx_item_range" ,"yes"); AddRefRow(*tableP, "_pdbx_item_range.maximum" ,"pdbx_item_range" ,"yes"); AddRefRow(*tableP, "_pdbx_item_type.name" ,"pdbx_item_type" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_type.code" ,"pdbx_item_type" ,"yes"); AddRefRow(*tableP, "_pdbx_item.name" ,"pdbx_item" ,"implicit"); AddRefRow(*tableP, "_pdbx_item.mandatory_code" ,"pdbx_item" ,"yes"); AddRefRow(*tableP, "_pdbx_category_description.id" ,"pdbx_category_description" ,"implicit"); AddRefRow(*tableP, "_pdbx_category_description.description" ,"pdbx_category_description" ,"yes"); AddRefRow(*tableP, "_pdbx_category_examples.id" ,"pdbx_category_examples" ,"implicit"); AddRefRow(*tableP, "_pdbx_category_examples.case" ,"pdbx_category_examples" ,"yes"); AddRefRow(*tableP, "_pdbx_category_examples.detail" ,"pdbx_category_examples" ,"no"); AddRefRow(*tableP, "_pdbx_item_description.name" ,"pdbx_item_description" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_description.description" ,"pdbx_item_description" ,"yes"); AddRefRow(*tableP, "_pdbx_item_enumeration.name" ,"pdbx_item_enumeration" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_enumeration.value" ,"pdbx_item_enumeration" ,"yes"); AddRefRow(*tableP, "_pdbx_item_enumeration.detail" ,"pdbx_item_enumeration" ,"no"); AddRefRow(*tableP, "_pdbx_item_examples.name" ,"pdbx_item_examples" ,"implicit"); AddRefRow(*tableP, "_pdbx_item_examples.case" ,"pdbx_item_examples" ,"yes"); AddRefRow(*tableP, "_pdbx_item_examples.detail" ,"pdbx_item_examples" ,"no"); block.WriteTable(catTableP); block.WriteTable(itemTableP); return (refFileP); } void DicFile::AddRefRow(ISTable& table, const char* first, const char* second, const char* third) { vector row; row.push_back(first); row.push_back(second); row.push_back(third); table.AddRow(row); } void DicFile::WriteItemAliases(const string& cifFileName) { ofstream cifo(cifFileName.c_str(), ios::out | ios::trunc); WriteItemAliases(cifo); // VLAD - ERROR HANDLING: file will not be closed if WriteItemAliases // throws exception, as it can. cifo.close(); } void DicFile::WriteItemAliases(ostream& cifo) { Block& block = GetBlock(GetFirstBlockName()); ISTable* tbl = block.GetTablePtr("item_aliases"); if (tbl == NULL) { return; } unsigned int numRow = tbl->GetNumRows(); for (unsigned int rowI = 0; rowI < numRow; ++rowI) { cifo.setf(ios::left, ios::adjustfield); cifo.width(50); cifo << (*tbl)(rowI, "name"); cifo.setf(ios::left, ios::adjustfield); cifo.width(30); cifo << (*tbl)(rowI, "alias_name"); cifo << endl; } } #ifdef VLAD_DO_WE_NEED_THIS // If we fix types and report in CheckTypesAndRe... void DicFile::CheckParentChildTypes(const string& diagFileName) { CifDataInfo cifDataInfo(*this); Block& block = this->GetBlock(this->GetFirstBlockName()); CifParentChild cifParentChild(block); // vector categories = cifDataInfo.GetCatNames(); sort(categories.begin(), categories.end()); // For all categories in the dictionary for (unsigned int catI = 0; catI < categories.size(); ++catI) { const string& catName = categories[catI]; const vector >& origParComboKeys = cifParentChild.GetComboKeys(catName); for (unsigned int keyI = 0; keyI < origParComboKeys.size(); ++keyI) { const vector& currOrigParComboKey = origParComboKeys[keyI]; vector parKeyTypeCodes; // Get parent key types for (unsigned int parKeyI = 0; parKeyI < currOrigParComboKey.size(); ++parKeyI) { const vector& typeCodes = cifDataInfo.GetItemAttribute(currOrigParComboKey[parKeyI], "item_type", "code"); if (typeCodes.empty()) cout << "NEW - ERROR - Empty type code for item \"" << currOrigParComboKey[parKeyI] << "\"" << endl; if (typeCodes.size() > 1) cout << "NEW - ERROR - More than one type code for item \"" << currOrigParComboKey[parKeyI] << "\"" << endl; parKeyTypeCodes.push_back(typeCodes[0]); //cout << "NEW - INFO - Item \"" << // currOrigParComboKey[parKeyI] << "\" has type code \"" << // typeCodes[0] << "\"" << endl; } vector > >& origChildrenKeys = cifParentChild.GetChildrenKeys(currOrigParComboKey); for (unsigned int childI = 0; childI < origChildrenKeys.size(); ++childI) { for (unsigned int childKeyI = 0; childKeyI < origChildrenKeys[childI].size(); ++childKeyI) { const vector& currChKey = origChildrenKeys[childI][childKeyI]; for (unsigned int chKeyI = 0; chKeyI < currChKey.size(); ++chKeyI) { const vector& chTypeCodes = cifDataInfo.GetItemAttribute(currChKey[chKeyI], "item_type", "code"); if (chTypeCodes.empty()) cout << "NEW - ERROR - Empty type code for item \"" << currChKey[chKeyI] << "\"" << endl; if (chTypeCodes.size() > 1) cout << "NEW - ERROR - More than one type code for item \"" << currChKey[chKeyI] << "\"" << endl; if (chTypeCodes[0] != parKeyTypeCodes[chKeyI]) cout << "NEW - ERROR - Key mismatch between child item \"" << currChKey[chKeyI] << "\" with type code \"" << chTypeCodes[0] << "\" and parent item \"" << currOrigParComboKey[chKeyI] << "\" with type code \"" << parKeyTypeCodes[chKeyI] << "\"" << endl; } } } // For every child key compare its types to the parent types // eTypeCode iType = _dataInfo._GetDataType(itemName); } } // } #endif core-wrapper-v1.005-prod-src/cif-file/src/CifFile.C0000644007671600274300000023235512231222066021764 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifFile.C ** ** \brief Implementation file for CifFile class. */ // VLAD - Carefully examine all methods that accept with, for cases where // with is 0. This may happen if the value is empty !! #include #include #include "GenString.h" #include "RcsbFile.h" #include "CifString.h" #include "regex.h" #include "CifParentChild.h" #include "CifFile.h" using std::exception; using std::runtime_error; using std::string; using std::make_pair; using std::vector; using std::set; using std::ofstream; using std::ostream; using std::ostringstream; using std::ios; using std::endl; CifFile::CifFile(const eFileMode fileMode, const string& objFileName, const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue) : TableFile(fileMode, objFileName, caseSense) { Init(); _maxCifLineLength = maxLineLength; _nullValue = nullValue; _verbose = verbose; } CifFile::CifFile(const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue) : TableFile(caseSense) { Init(); _maxCifLineLength = maxLineLength; _nullValue = nullValue; _verbose = verbose; } CifFile::~CifFile() { } void CifFile::Init() { _beginDataKeyword = "data_"; _endDataKeyword = "# "; _beginLoopKeyword = "loop_"; _endLoopKeyword = ""; _maxCifLineLength = STD_CIF_LINE_LENGTH; _nullValue = CifString::UnknownValue; _verbose = false; _smartPrint = false; _quotes = "\'"; _enumCaseSense = false; } void CifFile::SetSrcFileName(const string& srcFileName) { // VLAD - TODO check for file existence and throw exception _srcFileName = srcFileName; } const string& CifFile::GetSrcFileName() { return (_srcFileName); } void CifFile::SetQuoting(eQuoting quoting) { if (quoting == eSINGLE) { _quotes = "\'"; } else if (quoting == eDOUBLE) { _quotes = "\""; } // VLAD - ERROR HANDLING } unsigned int CifFile::GetQuoting() { if (_quotes == "\'") return(eSINGLE); else if (_quotes == "\"") return(eDOUBLE); else // VLAD - ERROR HANDLING return(eDOUBLE); } void CifFile::SetLooping(const string& catName, bool looping) { _looping[catName] = looping; } bool CifFile::GetLooping(const string& catName) { return (_looping[catName]); } void CifFile::Write(const string& cifFileName, const bool sortTables, const bool writeEmptyTables) { ofstream cifo(cifFileName.c_str(), ios::out | ios::trunc); Write(cifo, sortTables, writeEmptyTables); cifo.close(); } void CifFile::Write(ostream& cifo, const bool sortTables, const bool writeEmptyTables) { vector tablesIndices; if (sortTables) { GetSortedTablesIndices(tablesIndices); } else { GetTablesIndices(tablesIndices); } Write(cifo, tablesIndices, writeEmptyTables); } void CifFile::Write(const string& cifFileName, const vector& catOrder, const bool writeEmptyTables) { ofstream cifo(cifFileName.c_str(), ios::out | ios::trunc); Write(cifo, catOrder, writeEmptyTables); cifo.close(); } void CifFile::Write(ostream& cifo, const vector& catOrder, const bool writeEmptyTables) { vector processedTables(GetTotalNumTables()); vector tables; unsigned int tableIndex = 0; // VLAD : Can this be improved by first searching the category and // then doing something about it? Well maybe this is not doable. for (unsigned int blockI = 0, numTables = 0; blockI < _blocks.size(); blockI++) { for (unsigned int l = 0; l < catOrder.size(); l++) { tableIndex = _blocks[blockI]._tables.\ find(catOrder[l]); if (tableIndex != _blocks[blockI]._tables.size()) { tables.push_back(tableIndex); processedTables[tableIndex + numTables] = true; } else { processedTables[tableIndex + numTables] = false; } } numTables += _blocks[blockI]._tables.size(); } for (unsigned int blockI = 0, numTables = 0; blockI < _blocks.size(); ++blockI) { for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI) { if (!processedTables[tableI + numTables]) { tables.push_back(tableI); } } numTables += _blocks[blockI]._tables.size(); } Write(cifo, tables, writeEmptyTables); } void CifFile::WriteNmrStar(const string& nmrStarFileName, const string& globalBlockName, const bool sortTables, const bool writeEmptyTables) { string savedBeginDataKeyword = _beginDataKeyword; string savedEndDataKeyword = _endDataKeyword; string savedBeginLoopKeyword = _beginLoopKeyword; string savedEndLoopKeyword = _endLoopKeyword; _beginDataKeyword = "save_"; _endDataKeyword = "save_"; _beginLoopKeyword = "loop_"; _endLoopKeyword = "stop_"; ofstream cifo(nmrStarFileName.c_str(), ios::out | ios::trunc); cifo << "data_" << globalBlockName << endl; cifo << endl; Write(cifo, sortTables, writeEmptyTables); cifo.close(); _beginDataKeyword = savedBeginDataKeyword; _endDataKeyword = savedEndDataKeyword; _beginLoopKeyword = savedBeginLoopKeyword; _endLoopKeyword = savedEndLoopKeyword; } int CifFile::DataChecking(CifFile& ref, const string& diagFileName, const bool extraDictChecks, const bool extraCifChecks) { _extraDictChecks = extraDictChecks; _extraCifChecks = extraCifChecks; int ret = 0; ofstream log; log.open(diagFileName.c_str(), ios::out | ios::app); vector refBlockNames; ref.GetBlockNames(refBlockNames); if (refBlockNames.size() > 1) { log << "WARNING - dictionary has " << refBlockNames.size() << " datablocks" << endl; } Block& refBlock = ref.GetBlock(ref.GetFirstBlockName()); vector BlockNames; GetBlockNames(BlockNames); for (unsigned int blockI = 0; blockI < BlockNames.size(); ++blockI) { Block& block = GetBlock(BlockNames[blockI]); ostringstream buf; ret = DataChecking(block, refBlock, buf, extraDictChecks, extraCifChecks); string sBuf = buf.str(); if (!sBuf.empty()) { log << sBuf << endl; } } if (RcsbFile::IsEmpty(log)) { log.close(); RcsbFile::Delete(diagFileName); } else { log.close(); } return(ret); } int CifFile::DataChecking(Block& block, Block& refBlock, ostringstream& buf, const bool extraDictChecks, const bool extraCifChecks) { _extraDictChecks = extraDictChecks; _extraCifChecks = extraCifChecks; int ret1, ret2; ret1 = CheckCategories(block, refBlock, buf); CheckCategoryKey(block, buf); CheckItemsTable(block, buf); ret2 = CheckItems(block, refBlock, buf); CheckAndRectifyItemTypeCode(block, buf); if (ret1 == 0) return ret2; else return ret1; } void CifFile::SetEnumCheck(bool caseSense) { _enumCaseSense = caseSense; } bool CifFile::GetEnumCheck() { return(_enumCaseSense); } const string& CifFile::GetParsingDiags() { return (_parsingDiags); } int CifFile::_IsQuotableText(const string& itemValue) { if (itemValue.empty()) return(0); if (itemValue[0] == '_') return(1); for (unsigned int i = 0; i < itemValue.size(); i++) { if (itemValue[i] == ' ') return(1); if (itemValue[i] == '\n') return(1); if (itemValue[i] == '\'' || itemValue[i] == '\"') return(1); if (i == 0) { if (CifString::IsSpecialFirstChar(itemValue[i])) { return(1); } } else { if (CifString::IsSpecialChar(itemValue[i])) { return(1); } } } if (String::IsCiEqual(itemValue.substr(0, 5), "data_")) return(1); if (String::IsCiEqual(itemValue.substr(0, 5), "loop_")) return(1); if (String::IsCiEqual(itemValue.substr(0, 5), "save_")) return(1); return(0); } CifFile::eIdentType CifFile::_FindPrintType(const vector& values) { // If at least one value is a number, all should be right justified. for (unsigned int valuesI = 0; valuesI < values.size(); ++valuesI) { if (String::IsNumber(values[valuesI])) { return(eRIGHT); } } return(eLEFT); } void CifFile::_PrintItemIdent(ostream& cifo, unsigned int& linePos) { string ItemNameIdent = " "; cifo << ItemNameIdent; linePos = ItemNameIdent.size(); } void CifFile::_PrintItemName(ostream& cifo, const string& category, const string& keyword, unsigned int& linePos) { string cifItem; CifString::MakeCifItem(cifItem, category, keyword); cifo << cifItem; linePos += cifItem.size(); } void CifFile::_PrintPostItemSeparator(ostream& cifo, unsigned int& linePos, const bool ident, const unsigned int numSpaces) { const string Space = " "; for (unsigned int spaceI = 0; spaceI < numSpaces; spaceI++) { cifo << Space; } linePos += numSpaces * Space.size(); if (!ident) { return; } unsigned int start = 36; while (linePos > start) start += 10; for (unsigned int i = 0; i < start - linePos; i++) cifo << Space; linePos = start; } int CifFile::_PrintItemValue(ostream& cifo, const string& itemValue, unsigned int& linePos, const eIdentType identType, const unsigned int width) { bool multipleLine, multipleWord, embeddedQuotes, embeddedSingleQuotes, embeddedDoubleQuotes; string Ident; unsigned int N = 0; // VLAD: with has different meaning for eNONE and others. if ((identType == eNONE) && (width != 0)) { Ident = " "; } if (linePos == 0) { cifo << Ident; linePos = Ident.size(); } if (itemValue.empty()) { if (_maxCifLineLength <= linePos + 2) { cifo << endl; linePos = 0; } N = _nullValue.size(); if (identType == eRIGHT) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemValue"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } cifo << _nullValue; linePos += 1; if (identType == eLEFT) { if (linePos != 0) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemValue"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } } cifo << " "; linePos += 1; return(1); } unsigned int str_len = itemValue.size(); multipleLine = false; multipleWord = false; embeddedQuotes = false; embeddedSingleQuotes = false; embeddedDoubleQuotes = false; bool specialChars = false; string multipleWordQuotes = _quotes; for (unsigned int i = 0; i < str_len; i++) { if (itemValue[i] == ' ') multipleWord = true; else if (itemValue[i] == '\n') multipleLine = true; else if (itemValue[i] == '\'') { embeddedSingleQuotes = true; embeddedQuotes = true; multipleWordQuotes = "\""; } else if (itemValue[i] == '\"') { embeddedDoubleQuotes = true; embeddedQuotes = true; multipleWordQuotes = "\'"; } else if (!specialChars) { if ((i == 0) && (CifString::IsSpecialFirstChar(itemValue[i]))) specialChars = true; if ((i != 0) && (CifString::IsSpecialChar(itemValue[i]))) specialChars = true; } } if (itemValue[0] == '_') multipleWord = true; if (itemValue[0] == ';') multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "data_")) multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "loop_")) multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "save_")) multipleWord = true; if (embeddedQuotes && multipleWord) multipleLine = true; if (embeddedQuotes) multipleWord = true; if (specialChars) multipleWord = true; if (embeddedSingleQuotes && embeddedDoubleQuotes) multipleWordQuotes = _quotes; if (str_len >= _maxCifLineLength || multipleLine) { if (linePos != 0) cifo << endl; cifo << ";" << itemValue; cifo << endl; cifo << ";" << endl; linePos = 0; } else { if ((!multipleWord && str_len + 2 + linePos > _maxCifLineLength) || (multipleWord && str_len + 4 + linePos > _maxCifLineLength)) { cifo << endl; linePos = 0; cifo << Ident; linePos += Ident.size(); } string fullItemValue; if (multipleWord) { fullItemValue = multipleWordQuotes + itemValue + multipleWordQuotes; } else { fullItemValue = itemValue; } N = fullItemValue.size(); if (identType == eRIGHT) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemValue"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } cifo << fullItemValue; linePos += N; if ((identType == eNONE) || (identType == eLEFT)) { cifo << " "; linePos++; } } if ((identType == eNONE) && (!Ident.empty())) { if (linePos > Ident.size()) { linePos = linePos + width - N; if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemValue"); } for (unsigned int i = 0; i < width - N; i++) cifo << " "; } } if (identType == eLEFT) { if (linePos != 0) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemValue"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } } if (identType == eRIGHT) { cifo << " "; linePos++; } if (multipleWord || multipleLine || embeddedQuotes) return(str_len + 2); else return(str_len); } int CifFile::_PrintItemNameInHeader(ostream& cifo, const string& itemValue, unsigned int& linePos, const eIdentType identType, const unsigned int width) { bool multipleLine, multipleWord, embeddedQuotes, embeddedSingleQuotes, embeddedDoubleQuotes; string Ident; unsigned int N = 0; // VLAD: with has different meaning for eNONE and others. if ((identType == eNONE) && (width != 0)) { Ident = " "; } if (linePos == 0) { cifo << Ident; linePos = Ident.size(); } if (itemValue.empty()) { if (_maxCifLineLength <= linePos + 2) { cifo << endl << "# "; linePos = 2; } N = _nullValue.size(); if (identType == eRIGHT) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemNameInHeader"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } cifo << _nullValue; linePos += 1; if (identType == eLEFT) { if (linePos != 0) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemNameInHeader"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } } cifo << " "; linePos += 1; return(1); } unsigned int str_len = itemValue.size(); multipleLine = false; multipleWord = false; embeddedQuotes = false; embeddedSingleQuotes = false; embeddedDoubleQuotes = false; string multipleWordQuotes = _quotes; for (unsigned int i = 0; i < str_len; i++) { if (itemValue[i] == ' ') multipleWord = true; else if (itemValue[i] == '\n') multipleLine = true; else if (itemValue[i] == '\'') { embeddedSingleQuotes = true; embeddedQuotes = true; multipleWordQuotes = "\""; } else if (itemValue[i] == '\"') { embeddedDoubleQuotes = true; embeddedQuotes = true; multipleWordQuotes = "\'"; } } if (itemValue[0] == '_') multipleWord = true; if (itemValue[0] == ';') multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "data_")) multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "loop_")) multipleWord = true; if (String::IsCiEqual(itemValue.substr(0, 5), "save_")) multipleWord = true; if (embeddedQuotes && multipleWord) multipleLine = true; if (embeddedQuotes) multipleWord = true; if (embeddedSingleQuotes && embeddedDoubleQuotes) multipleWordQuotes = _quotes; if (str_len >= _maxCifLineLength || multipleLine) { if (linePos != 0) cifo << endl; cifo << ";" << itemValue; cifo << endl; cifo << ";" << endl; linePos = 0; } else { if ((!multipleWord && str_len + 2 + linePos > _maxCifLineLength) || (multipleWord && str_len + 4 + linePos > _maxCifLineLength)) { cifo << endl << "# "; linePos = 2; cifo << Ident; linePos += Ident.size(); } string fullItemValue; if (multipleWord) { fullItemValue = multipleWordQuotes + itemValue + multipleWordQuotes; } else { fullItemValue = itemValue; } N = fullItemValue.size(); if (identType == eRIGHT) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemNameInHeader"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } cifo << fullItemValue; linePos += N; if ((identType == eNONE) || (identType == eLEFT)) { cifo << " "; linePos++; } } if ((identType == eNONE) && (!Ident.empty())) { if (linePos > Ident.size()) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemNameInHeader"); } linePos = linePos + width - N; for (unsigned int i = 0; i < width - N; i++) cifo << " "; } } if (identType == eLEFT) { if (linePos != 0) { if (width < N) { throw runtime_error("CRITICAL ERROR IN: "\ "CifFile::_PrintItemNameInHeader"); } if (linePos + width - N < _maxCifLineLength) { for (unsigned int k = 0; k < width - N; k++) cifo << " "; linePos += width - N; } } } if (identType == eRIGHT) { cifo << " "; linePos++; } if (multipleWord || multipleLine || embeddedQuotes) return(str_len + 2); else return(str_len); } void CifFile::Write(ostream& cifo, vector& tables, const bool writeEmptyTables) { ISTable* tableP = NULL; unsigned int numColumn, numRow, linePos, cwid, ilen, numPostItemSpaces; vector rowValues; vector cwidth; if (_smartPrint) { numPostItemSpaces = SMART_PRINT_SPACING; } else { numPostItemSpaces = STD_PRINT_SPACING; } for (unsigned int blockI = 0, jt = 0; blockI < _blocks.size(); blockI++) { cifo << _beginDataKeyword << _blocks[blockI].GetName() << endl; for (unsigned int tableI = 0; tableI < _blocks[blockI]._tables.size(); ++tableI, ++jt) { // VLAD - EXAMINE See this same loop in DICFileObjBase or DDLFileObjBase // VLAD PERFORMANCE. The old BTreeObj code was doing a partial search // on tids. It searched for "_0_ " in the tree. Even though the exact // search was never found, it moved the pointer down the tree and reached // the appropriate "_0_ blah" for example and then processed from that point // onward the entries that are exact match. This kind of modified proprietory // search is better than STL. We need to represent this subsearch using // different STL structures to be able to have better performance than what // we currently have. tableP = _GetTablePtr(blockI, tables[jt]); numColumn = tableP->GetNumColumns(); numRow = tableP->GetNumRows(); if ((numRow == 0) && (!writeEmptyTables)) continue; cifo << "# " << endl; const vector& colNames = tableP->GetColumnNames(); if ((numRow <= 1) && (!GetLooping(tableP->GetName()))) { // cwid is maxColumnNameSize unsigned int longestNameIndex = 0; cwid = 0; for (unsigned int i = 0; i < numColumn; i++) { if (colNames[i].size() > cwid) { cwid = colNames[i].size(); longestNameIndex = i; } } string longestCifItem; CifString::MakeCifItem(longestCifItem, tableP->GetName(), colNames[longestNameIndex]); if (numRow == 0) { for (unsigned int i = 0; i < numColumn; i++) { rowValues.push_back(_nullValue); } } else { tableP->GetRow(rowValues, 0); } for (unsigned int i = 0; i < numColumn; i++) { linePos = 0; _PrintItemName(cifo, tableP->GetName(), colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos, false, numPostItemSpaces + colNames[longestNameIndex].size() - colNames[i].size()); linePos = longestCifItem.size() + numPostItemSpaces - 1; _PrintItemValue(cifo, rowValues[i], linePos); if (linePos != 0) cifo << endl; } rowValues.clear(); } else { cifo << _beginLoopKeyword << endl; for (unsigned int i = 0; i < numColumn; i++) { linePos = 0; _PrintItemName(cifo, tableP->GetName(), colNames[i], linePos); _PrintPostItemSeparator(cifo, linePos); cifo << endl; } unsigned int addSpace; for (unsigned int i = 0; i < numColumn; i++) { if (_smartPrint) { // In smart printing, the column width is determined // based on column values as well as column name if (i == 0) { // "# " addSpace = 2; } else { addSpace = 0; } cwidth.push_back(colNames[i].size() + addSpace); } else { // Even if values are empty, they should occupy at // least one character. cwidth.push_back(1); } } for (unsigned int l = 0; l < numRow; l++) { tableP->GetRow(rowValues, l); for (unsigned int i = 0; i < numColumn; i++) { ilen = rowValues[i].size(); if (_IsQuotableText(rowValues[i])) ilen += 2; if (ilen > cwidth[i]) { if ((i == 0) && _smartPrint) cwidth[i] = ilen + 2; else cwidth[i] = ilen; } } rowValues.clear(); } // In smart print mode, determine justification type for // each column. vector colPrintType; vector col; for (unsigned int colI = 0; colI < numColumn; ++colI) { if (_smartPrint) { tableP->GetColumn(col, colNames[colI]); colPrintType.push_back(_FindPrintType(col)); col.clear(); } else { colPrintType.push_back(eLEFT); } } for (unsigned int l = 0; l < numRow; l++) { if (_smartPrint) { if ((l == 0) || ((l % HEADER_SPACING) == 0)) { _PrintHeaderedItems(cifo, colNames, cwidth, colPrintType); } // VLAD - PRINT - Add here printing the header // every certain number of lines } linePos = 0; tableP->GetRow(rowValues, l); for (unsigned int i = 0; i < numColumn; i++) { _PrintItemValue(cifo, rowValues[i], linePos, colPrintType[i], cwidth[i]); } if (linePos != 0) cifo << endl; rowValues.clear(); } if (!_endLoopKeyword.empty()) { cifo << _endLoopKeyword << endl; } cwidth.clear(); } } if (!_endDataKeyword.empty()) { cifo << _endDataKeyword << endl; } } } void CifFile::_PrintHeaderedItems(ostream& cifo, const vector& colNames, const vector& colWidths, const vector colPrintType) { unsigned int linePos = 0; unsigned int lessSpace = 0; cifo << "# "; linePos += 2; for (unsigned int colI = 0; colI < colNames.size(); ++colI) { if (colI == 0) { lessSpace = 2; } else { lessSpace = 0; } _PrintItemNameInHeader(cifo, colNames[colI], linePos, colPrintType[colI], colWidths[colI] - lessSpace); } cifo << endl; } int CifFile::CheckCategories(Block& block, Block& refBlock, ostringstream& log) { int ret = 1; ISTable* refCatTableP = refBlock.GetTablePtr("category"); vector list; list.push_back("mandatory_code"); vector target; target.push_back("yes"); vector OutList; refCatTableP->Search(OutList, target, list); if (OutList.empty()) { return(ret); } for (unsigned int i = 0; i < OutList.size(); i++) { // For all the mandatory categories const string& mandatoryCat = (*refCatTableP)(OutList[i], "id"); if (!block.IsTablePresent(mandatoryCat)) { log << "ERROR - category \"" << mandatoryCat << "\" is mandatory, but it is not present in datablock \"" << block.GetName() << "\"" << endl; ret = 0; } } return(ret); } void CifFile::CheckCategoryKey(Block& block, ostringstream& log) { ISTable* catKeyTableP = block.GetTablePtr("category_key"); ISTable* itemTableP = block.GetTablePtr("item"); if ((catKeyTableP == NULL) || (itemTableP == NULL)) return; vector searchCols; searchCols.push_back("name"); // For every item in the category key table, check if it is set as // mandatory or implicit for (unsigned int itemI = 0; itemI < catKeyTableP->GetNumRows(); ++itemI) { const string& cifItem = (*catKeyTableP)(itemI, "name"); // Validate key item name if (CifString::IsEmptyValue(cifItem)) { log << "ERROR - In block \"" << block.GetName() << "\", for \"_category_key.id\" == \"" << (*catKeyTableP)(itemI, "id") << "\", invalid value " << "\"_category_key.name\" == \"" << cifItem << "\"" << endl; continue; } vector targets; targets.push_back(cifItem); unsigned int foundIndex = itemTableP->FindFirst(targets, searchCols); if (foundIndex == itemTableP->GetNumRows()) { log << "ERROR - In block \"" << block.GetName() << "\", item \"" << cifItem << "\" exists in category_key " << " but it is not defined" << endl; } else { const string& mandatoryCode = (*itemTableP)(foundIndex, "mandatory_code"); if ((mandatoryCode != "yes") && (mandatoryCode != "implicit") && (mandatoryCode != "implicit-ordinal")) { log << "ERROR - In block \"" << block.GetName() << "\", key item \"" << cifItem << "\" is defined as" << " non-mandatory" << endl; } } } } void CifFile::CheckItemsTable(Block& block, ostringstream& log) { ISTable* itemsTableP = block.GetTablePtr("item"); ISTable* catsTableP = block.GetTablePtr("category"); if (itemsTableP == NULL) { // "item" table does not exist. This is the case when checking a CIF // file and not dictionary or DDL file. return; } #ifdef VLAD_DEBUG cout << "Items table: " << *itemsTableP << endl; #endif // Check if "_item.category_id" matches the one in "_item.name" for (unsigned int rowI = 0; rowI < itemsTableP->GetNumRows(); ++rowI) { const string& cifItem = (*itemsTableP)(rowI, "name"); string catName; CifString::GetCategoryFromCifItem(catName, cifItem); const string& tableCatName = (*itemsTableP)(rowI, "category_id"); if (catName != tableCatName) { log << "ERROR - In block \"" << block.GetName() << "\", category name mismatch between \"_item.category_id\" == \"" << tableCatName << "\" and \"_item.name\" == \"" << cifItem << "\" at row# " << rowI + 1 << " in \"item\" table" << endl; } // See if item's category is defined if (!IsCatDefinedInRef(catName, *catsTableP)) { log << "ERROR - In block \"" << block.GetName() << "\", item \"" << cifItem << "\" does not have its category, \"" << catName << "\", defined." << endl; } } } int CifFile::CheckItems(Block& block, Block& refBlock, ostringstream& log) { int ret = 1; // Get references to relevant dictionary categories ISTable* refCatTableP = refBlock.GetTablePtr("category"); ISTable* catKeyTableP = refBlock.GetTablePtr("category_key"); // Set search on "id" column to be case-insensitive, since the "id" item // of "category_key" category is implicitly set from the category name of // category save frame in the reference file and that category name in // category save frame is uppercase. catKeyTableP->SetFlags("id", ISTable::DT_STRING | ISTable::CASE_INSENSE); ISTable* itemTableP = NULL; ISTable* itemTypeTableP = NULL; ISTable* itemRangeTableP = NULL; ISTable* itemEnumTableP = NULL; if (_extraCifChecks) { itemTableP = refBlock.GetTablePtr("pdbx_item"); if (itemTableP == NULL) { itemTableP = refBlock.GetTablePtr("item"); } itemTypeTableP = refBlock.GetTablePtr("pdbx_item_type"); if (itemTypeTableP == NULL) { itemTypeTableP = refBlock.GetTablePtr("item_type"); } itemRangeTableP = refBlock.GetTablePtr("pdbx_item_range"); if (itemRangeTableP == NULL) { itemRangeTableP = refBlock.GetTablePtr("item_range"); } itemEnumTableP = refBlock.GetTablePtr("pdbx_item_enumeration"); if (itemEnumTableP == NULL) { itemEnumTableP = refBlock.GetTablePtr("item_enumeration"); } } else { itemTableP = refBlock.GetTablePtr("item"); itemTypeTableP = refBlock.GetTablePtr("item_type"); itemRangeTableP = refBlock.GetTablePtr("item_range"); itemEnumTableP = refBlock.GetTablePtr("item_enumeration"); } ISTable* itemLinkedTableP = refBlock.GetTablePtr("item_linked"); ISTable* itemTypeListTableP = refBlock.GetTablePtr("item_type_list"); ISTable* itemAliasesTableP = refBlock.GetTablePtr("item_aliases"); CifParentChild parentChild(refBlock); vector catNames; block.GetTableNames(catNames); for (unsigned int catI = 0; catI < catNames.size(); ++catI) { #ifdef JW_DEBUG cout << endl; cout << "--------------------------------------------------------------" << endl; cout << "Checking category: " << catNames[catI] << " " << catI << " of " << catNames.size() << endl; #endif #ifdef VLAD_PERF cout << "Checking category: " << catNames[catI] << "; " << catI << " of " << catNames.size() << endl; #endif ISTable* catTableP = block.GetTablePtr(catNames[catI]); #ifdef VLAD_PERF log << "Category: \"" << catNames[catI] << "\"; Index: " << catI << " of " << catNames.size() << endl; #endif bool skipCatCheck = false; // Check if the table is defined in the reference file if (!IsCatDefinedInRef(catNames[catI], *refCatTableP)) { log << "ERROR - In block \"" << block.GetName() << "\", category \"" << catNames[catI] << "\" is not " << "defined in the reference file" << endl; skipCatCheck = true; } const vector& colNames = catTableP->GetColumnNames(); for (unsigned int itemI = 0; itemI < colNames.size(); ++itemI) { if (!IsItemDefinedInRef(catNames[catI], colNames[itemI], *itemTableP)) { log << "ERROR - In block \"" << block.GetName() << "\", in category \"" << catNames[catI] << "\", item \"" << colNames[itemI] << "\" is not defined in the " << "reference file" << endl; } } if (skipCatCheck) continue; vector keyAttributes; GetKeyAttributes(keyAttributes, catTableP->GetName(), *catKeyTableP); CheckKeyItems(block.GetName(), *catTableP, keyAttributes, log); CheckMandatoryItems(block.GetName(), *catTableP, *itemTableP, keyAttributes, log); #ifdef JW_DEBUG cout << "Checking parent/child for category: " << catNames[catI] << endl; #endif ret = parentChild.CheckParentChild(block, *catTableP, log); #ifdef VLAD_PERF cout << "Finished parent/child for category: " << catNames[catI] << endl; #endif #ifdef JW_DEBUG cout << "Finished parent/child for category: " << catNames[catI] << endl; #endif for (unsigned int colI = 0; colI < colNames.size(); ++colI) { #ifdef VLAD_PERF cout << "Processing attribute: " << colI + 1 << " of " << colNames.size() << endl; #endif ret = CheckRegExpRangeEnum(block, *catTableP, colNames[colI], *itemTypeTableP, *itemTypeListTableP, itemRangeTableP, itemEnumTableP, *itemLinkedTableP, itemAliasesTableP, log); } // Check for null CIF string rows. vector nullRowsIndices; FindCifNullRows(nullRowsIndices, *catTableP); if (!nullRowsIndices.empty()) { for (unsigned int rowI = 0; rowI < nullRowsIndices.size(); ++rowI) { log << "WARNING - In block \"" << block.GetName() << "\", in category \"" << catNames[catI] << "\", row " << nullRowsIndices[rowI] + 1 << " contains all null values." << endl; } } } return(ret); } void CifFile::FindCifNullRows(vector& nullRowsIndices, const ISTable& isTable) { nullRowsIndices.clear(); const vector& colNames = isTable.GetColumnNames(); for (unsigned int rowI = 0; rowI < isTable.GetNumRows(); ++rowI) { bool nullRow = true; for (unsigned int colI = 0; colI < colNames.size(); ++colI) { if (!CifString::IsUnknownValue(isTable(rowI, colNames[colI]))) { nullRow = false; break; } } if (nullRow) { nullRowsIndices.push_back(rowI); } } } // This method converts the string with embedded escape sequences into // the real string. For example, a two character combination "\t" is // converted into one character representing horizontal tab. void CifFile::ConvertEscapedString(const string& inString, string& outString) { outString.clear(); outString.reserve(inString.size()); // Go through the characters of the input string for (unsigned int posI = 0; posI < inString.size(); ) { if (inString[posI] == '\\') { if (inString[posI + 1] == '\\') { outString.push_back('\\'); posI += 2; } else if (inString[posI + 1] == 't') { outString.push_back('\t'); posI += 2; } else if (inString[posI + 1] == 'n') { outString.push_back('\n'); posI += 2; } else { outString.push_back(inString[posI]); posI++; } } // Current character is '\' else { outString.push_back(inString[posI]); posI++; } // Curent character is not '\' } // for (characters in the input string) } // CifFile::ConvertEscapedString() void CifFile::GetAttributeValueIf(string& attribVal, const string& blockId, const string& category, const string& attributeA, const string& attributeB, const string& valB) { attribVal.clear(); Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (t == NULL) { // VLAD - EXCEPTION - Throw exception here and test all the code return; } unsigned int nRow = t->GetNumRows(); if ((nRow > 0) && (t->IsColumnPresent(attributeA))) { vector qCol, qTar; qCol.push_back(attributeB); qTar.push_back(valB); unsigned int findIndex = t->FindFirst(qTar, qCol); if (findIndex != nRow) { attribVal = (*t)(findIndex, attributeA); } } } void CifFile::GetAttributeValuesIf(vector& strings, const string& blockId, const string& category, const string& attributeA, const string& attributeB, const string& valB) { strings.clear(); Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (t == NULL) { // VLAD - EXCEPTION - Throw exception here and test all the code return; } vector qCol, qTar; qCol.push_back(attributeB); qTar.push_back(valB); vector iResult; t->Search(iResult, qTar, qCol); if (!iResult.empty()) { t->GetColumn(strings, attributeA, iResult); } } void CifFile::SetAttributeValueIf(const string& blockId, const string& category, const string& attributeA, const string& valA, const string& attributeB, const string& valB, const bool create) { if (blockId.empty() || category.empty() || valA.empty() || attributeA.empty() || attributeB.empty() || valB.empty()) { return; } Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (t == NULL) { // VLAD - EXCEPTION - Throw exception here and test all the code return; } vector qCol, qTar; qTar.push_back(valB); qCol.push_back(attributeB); vector iResult; t->Search(iResult, qTar, qCol); if (!iResult.empty()) { for (unsigned int i = 0; i < iResult.size(); ++i) { t->UpdateCell(iResult[i], attributeA, valA); } } else { if (!create) { return; } t->AddRow(); unsigned int irow = t->GetNumRows() - 1; t->UpdateCell(irow, attributeA, valA); t->UpdateCell(irow, attributeB, valB); } block.WriteTable(t); } void CifFile::SetAttributeValue(const string& blockId, const string& category, const string& attribute, const string& value, const bool create) { if (blockId.empty() || category.empty() || attribute.empty() || value.empty()) { return; } Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (!create && (t == NULL)) { return; } unsigned int numRows = 0; if (t == NULL) { t = new ISTable(category); t->AddColumn(attribute); t->AddRow(); } numRows = t->GetNumRows(); if (numRows == 0) { return; } if (t->IsColumnPresent(attribute)) { for (unsigned int rowI = 0; rowI < numRows; ++rowI) { t->UpdateCell(rowI, attribute, value); } block.WriteTable(t); } // else VLAD - EXCEPTION - Throw exception here and test all the code } #ifdef VLAD_TO_CIF_FILE_NOT_USED void del_attribute_value_where(CifFile *fobj, const char *blockId, const char *category, const char *attributeB, const char *valB) { ISTable *t=NULL; vector iResult; int i, nRow; vector qCol, qTar; if ( !fobj || !blockId || !category || !attributeB || !valB) return; Block& block = fobj->GetBlock(blockId); t=block.GetTablePtr(category); if (t != NULL) { nRow = t->GetNumRows(); ndb_log_message_text(NDB_MSG_DEBUG,"Got %d rows in %s",nRow,category); //t->GetColumnIndex(attributeB); if (nRow > 0) { qTar.clear(); qTar.push_back(valB); qCol.clear(); qCol.push_back(attributeB); t->Search(iResult, qTar, qCol); if (!iResult.empty()) { for (i=0; i < (int) iResult.size(); i++) { t->DeleteRow(iResult[i]); } block.WriteTable(t); } } } } #endif // VLAD_TO_CIF_FILE_NOT_USED not defined void CifFile::GetAttributeValue(string& attribVal, const string& blockId, const string& category, const string& attribute) { attribVal.clear(); Block& block = GetBlock(blockId); if (block.IsTablePresent(category)) { ISTable* t = block.GetTablePtr(category); unsigned int nRow = t->GetNumRows(); if ((nRow != 0) && (t->IsColumnPresent(attribute))) { attribVal = (*t)(0, attribute); #ifdef VLAD_DELETED t->GetColumn(col, attribute); if (!col.empty() && (col[0].size() > 0)) { string = new char[col[0].size() + 1]; strcpy(string,col[0].c_str()); } #endif } } } void CifFile::GetAttributeValues(vector& strings, const string& blockId, const string& category, const string& attribute) { strings.clear(); Block& block = GetBlock(blockId); if (block.IsTablePresent(category)) { ISTable* t = block.GetTablePtr(category); unsigned int nRow = t->GetNumRows(); if ((nRow != 0) && (t->IsColumnPresent(attribute))) { t->GetColumn(strings, attribute); // VLAD - WIERD LOGIC - IT SHOULD BE LEFT TO THE APPLICATION !!!! if (strings.empty() || strings[0].empty()) { strings.clear(); } } } } void CifFile::SetAttributeValues(const string& blockId, const string& category, const string& attribute, const vector& values) { if (blockId.empty() || category.empty() || attribute.empty() || values.empty()) { return; } Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (t != NULL) { unsigned int nRow = t->GetNumRows(); if ((nRow != 0) && (t->IsColumnPresent(attribute))) { t->FillColumn(attribute, values); block.WriteTable(t); } } } bool CifFile::IsAttributeValueDefined(const string& blockId, const string& category, const string& attribute) { if (blockId.empty() || category.empty() || attribute.empty()) return(false); string attribVal; GetAttributeValue(attribVal, blockId, category, attribute); if (CifString::IsEmptyValue(attribVal)) return (false); else return (true); #ifdef VLAD_DELETED ISTable *t=NULL; vector col; int nRow; if ((blockId == NULL) || (category == NULL) || (attribute == NULL) ) return(0); Block& block = fobj->GetBlock(blockId); if ((t=block.GetTablePtr(category)) != NULL) { nRow = t->GetNumRows(); ndb_log_message_text(NDB_MSG_DEBUG,"Found %s with %d rows",category,nRow); if (nRow > 0) { //iCol = -1; //ndb_log_message_text(NDB_MSG_DEBUG,"Found %s at index %d",attribute,iCol); if (t->IsColumnPresent(attribute)) { //iCol = t->GetColumnIndex(attribute); t->GetColumn(col, attribute); if (col.empty() || CifString::IsEmptyValue(col[0])) { return(0); } else return(1); } } else return(0); } else return(0); return(0); #endif } void CifFile::SetAttributeValueIfNull(const string& blockId, const string& category, const string& attribute, const string& value) { if (blockId.empty() || category.empty() || attribute.empty() || value.empty()) { return; } Block& block = GetBlock(blockId); ISTable* t = block.GetTablePtr(category); if (t != NULL) { unsigned int nRow = t->GetNumRows(); if ((nRow != 0) && (t->IsColumnPresent(attribute))) { vector col; t->GetColumn(col, attribute); if (col.empty() || CifString::IsEmptyValue(col[0])) { vector uv(nRow, value); t->FillColumn(attribute, uv); block.WriteTable(t); } } } } bool CifFile::IsCatDefinedInRef(const string& catName, ISTable& catTable) { /* ** For a category, method looks into dictionary ("category" table) ** to find out whether it exists or not. */ vector keyTarget; keyTarget.push_back(catName); vector keyList; keyList.push_back("id"); unsigned int catIndex = catTable.FindFirst(keyTarget, keyList); if (catIndex == catTable.GetNumRows()) { return(false); } return(true); } bool CifFile::IsItemDefinedInRef(const string& catName, const string& itemName, ISTable& refItemTable) { /* ** For an item, method looks into dictionary ("item" table) ** to find out whether the item is defined in the category or not. */ bool found = false; vector refItemList; refItemList.push_back("category_id"); refItemList.push_back("name"); vector refItemTarget; refItemTarget.push_back(catName); string cifItem; CifString::MakeCifItem(cifItem, catName, itemName); refItemTarget.push_back(cifItem); unsigned int index = refItemTable.FindFirst(refItemTarget, refItemList); if (index != refItemTable.GetNumRows()) { found = true; } return(found); } void CifFile::GetKeyAttributes(vector& keyAttributes, const string& catTableName, ISTable& catKeyTable) { /* ** For a category, method looks into dictionary ("category_key" table) ** to find out what its key items are. */ keyAttributes.clear(); vector keyTarget; keyTarget.push_back(catTableName); vector keyList; keyList.push_back("id"); vector OutList; catKeyTable.Search(OutList, keyTarget, keyList); for (unsigned int i = 0; i < OutList.size(); ++i) { string keyAttributeName; CifString::GetItemFromCifItem(keyAttributeName, catKeyTable(OutList[i], "name")); keyAttributes.push_back(keyAttributeName); } } void CifFile::CheckKeyItems(const string& blockName, ISTable& catTable, const vector& keyItems, ostringstream& log) { /* ** For a category, method checks for existence of key ** items and checks if there are duplicate key values. */ if (keyItems.empty()) { log << "ERROR - In block \"" << blockName << "\", no key items " << "found in category \"" << catTable.GetName() << "\"" << endl; return; } bool keyNotFound = false; for (unsigned int k = 0; k < keyItems.size(); k++) { if (!catTable.IsColumnPresent(keyItems[k])) { log << "ERROR - In block \"" << blockName << "\", key item \"" << keyItems[k] << "\" not found in category \"" << catTable.GetName() << "\"" << endl; keyNotFound = true; } } if (!keyNotFound) { // Check the values of key items CheckKeyValues(keyItems, catTable, log); vector > duplRows; catTable.FindDuplicateRows(duplRows, keyItems, true); if (!duplRows.empty()) { for (unsigned int rowI = 0; rowI < duplRows.size(); rowI++) { bool report = true; for (unsigned int keyI = 0; keyI < keyItems.size(); ++keyI) { const string& cell = catTable(duplRows[rowI].first, keyItems[keyI]); if (CifString::IsEmptyValue(cell)) { report = false; break; } } if (!report) continue; log << "ERROR - In block \"" << blockName << "\", in " << "cateogory \"" << catTable.GetName() << "\", values for key item(s):" << endl; for (unsigned int keyI = 0; keyI < keyItems.size(); ++keyI) { log << " \"" << keyItems[keyI] << "\"," << endl; } log << " in row #" << duplRows[rowI].first + 1 << " are repeated in row #" << duplRows[rowI].second + 1 << endl; } } } } void CifFile::CheckMandatoryItems(const string& blockName, ISTable& catTable, ISTable& refItemTable, const vector& keyItems, ostringstream& log) { /* ** For a category, method looks into dictionary ("item" table) ** to find out what its mandatory items are. Then it checks for existence ** of those items in the category. */ vector refItemList; refItemList.push_back("category_id"); refItemList.push_back("mandatory_code"); vector refItemTarget; refItemTarget.push_back(catTable.GetName()); refItemTarget.push_back("yes"); vector OutList; refItemTable.Search(OutList, refItemTarget, refItemList); if (OutList.empty()) { refItemTarget[1] = "implicit"; refItemTable.Search(OutList, refItemTarget, refItemList); if (OutList.empty()) { refItemTarget[1] = "implicit-ordinal"; refItemTable.Search(OutList, refItemTarget, refItemList); if (OutList.empty()) { log << "ERROR - In block \"" << blockName << "\", no mandatory items found in category \"" << catTable.GetName() << "\"" << endl; } } } for (unsigned int k = 0; k < OutList.size(); ++k) { string cell = refItemTable(OutList[k], "name"); string itemName; CifString::GetItemFromCifItem(itemName, cell); if (!catTable.IsColumnPresent(itemName)) { log << "ERROR - In block \"" << blockName << "\", mandatory item \"" << itemName << "\" is not in category \"" << catTable.GetName() << "\"" << endl; continue; } // Values for mandatory items must not be null. for (unsigned int rowI = 0; rowI < catTable.GetNumRows(); ++rowI) { if (catTable(rowI, itemName) == CifString::UnknownValue) { #ifdef VLAD_OLD log << "ERROR - In block \"" << blockName << "\", item \"" << cell << "\", mandatory item has invalid value \"" << catTable(rowI, itemName) << "\" in row# " << rowI << endl; #endif log << "ERROR - In block \"" << blockName << "\", mandatory item \"" << cell << "\" has invalid value \"" << catTable(rowI, itemName) << "\""; bool first = true; for (unsigned int i = 0; i < keyItems.size(); ++i) { if (!catTable.IsColumnPresent(keyItems[i])) { continue; } if (keyItems[i] != itemName) { if (first) log << " in row: "; else log << ", "; string cifItem; CifString::MakeCifItem(cifItem, catTable.GetName(), keyItems[i]); log << "\"" << cifItem << "\" == \"" << catTable(rowI, keyItems[i]) << "\""; first = false; } } log << endl; } } } } int CifFile::CheckRegExpRangeEnum(Block& block, ISTable& catTable, const string& attribName, ISTable& itemTypeTable, ISTable& itemTypeListTable, ISTable* itemRangeTableP, ISTable* itemEnumTableP, ISTable& parChildTable, ISTable* itemAliasesP, ostringstream& log) { /************** REGEX **************/ /* ** For an item, a check is being made whether that item is in _item_type ** table. If it is not, method ends. If it is, its "code" is taken ** from _item_type table and regular expression (from "construct" item ** in item_type_list category) table for that "code" is taken and verified ** if it is a proper regular expression. Then every value for that item ** (that is of regular expression kind) is checked against that regular ** expression. */ /************** RANGE **************/ /* ** Cell type is first determinted and then floating range check or ** integer range check is performed. For each found range, it is ** checked if cell value is withing that range. If one of the limits ** is set to unknown or any, the range against that limit is not checked. */ /************** ENUMERATION **************/ /* ** Cell type is first determinted and then floating enumeration check or ** integer enumeration check is performed. Cell value is checked against ** all enumerated values. If value is not one of the enumerated values, ** check fails. */ /* compile a regex */ string patternString; regex_t preg; #define NS 10 regmatch_t pmatch[NS]; int icmp = 0; int ret = 1; vector maxlist; vector minlist; int errCodeRange = -1; vector enumlist; int errCodeEnumeration = -1; int errCodeRegex = -1; string cifItemName; CifString::MakeCifItem(cifItemName, catTable.GetName(), attribName); vector target; target.push_back(cifItemName); vector nameList; nameList.push_back("name"); string typeCode; GetItemTypeCode(typeCode, cifItemName, itemTypeTable); if (typeCode.empty()) { return(1); } /************** REGEX step 1**************/ errCodeRegex = 0; vector ItemTypeLTarget; ItemTypeLTarget.push_back(typeCode); vector ItemTypeLList; ItemTypeLList.push_back("code"); unsigned int iOut = itemTypeListTable.FindFirst(ItemTypeLTarget, ItemTypeLList); string primCode = itemTypeListTable(iOut, "primitive_code"); ConvertEscapedString(itemTypeListTable(iOut, "construct"), patternString); icmp = rcsb_regcomp(&preg, patternString.c_str(), REG_EXTENDED); rcsb_regfree(&preg); /************** RANGE step 1**************/ vector OutList; if (itemRangeTableP != NULL) { itemRangeTableP->Search(OutList, target, nameList); if (!OutList.empty()) { errCodeRange = 0; for (unsigned int l = 0; l < OutList.size(); ++l) { maxlist.push_back((*itemRangeTableP)(OutList[l], "maximum")); minlist.push_back((*itemRangeTableP)(OutList[l], "minimum")); } } } /************ ENUMERATION step 1************/ if (itemEnumTableP != NULL) { itemEnumTableP->Search(OutList, target, nameList); if (!OutList.empty()) { errCodeEnumeration = 0; for (unsigned int l = 0; l < OutList.size(); ++l) { enumlist.push_back((*itemEnumTableP)(OutList[l], "value")); } } } string itemName; CifString::GetItemFromCifItem(itemName, cifItemName); for (unsigned int l = 0; l < catTable.GetNumRows(); l++) { #ifdef VLAD_PERF cout << " Processing regex row: " << l << " of " << catTable.GetNumRows() << endl; #endif // loop for all rows const string& cell = catTable(l, itemName); /*************** REGEX step 2**************/ if (!CifString::IsEmptyValue(cell)) { if ((errCodeRegex >= 0) && (icmp == 0)) { rcsb_regcomp(&preg, patternString.c_str(), REG_EXTENDED); ret = rcsb_regexec(&preg, cell.c_str(), NS, pmatch, 0); rcsb_regfree(&preg); if (ret != 0) { log << "ERROR - In block \"" << block.GetName() << "\", data type pattern of value \"" << cell << "\" for \"" << cifItemName << "\" does not match, in row #" << l + 1 << endl; ret = 0; } else { int len = pmatch[0].rm_eo - pmatch[0].rm_so; if ((len != (int)(cell.size())) && (typeCode != "text")) { log << "ERROR - In block \"" << block.GetName() << "\", in item \"" << cifItemName << "\""; if (itemAliasesP != NULL) { // Find out if item has aliases. vector itemAliasesTarget; itemAliasesTarget.push_back(cifItemName); vector itemAliasesColumns; itemAliasesColumns.push_back("name"); unsigned int where = itemAliasesP->FindFirst(itemAliasesTarget, itemAliasesColumns); if (where != itemAliasesP->GetNumRows()) { // Found that item has an alias log << " (its alias is: \"" << (*itemAliasesP)(where, "alias_name") << "\")"; } } log << ", in row #" << l + 1 << ", value \"" << cell << "\" does not "\ "correspond to item's type. The expected"\ " type is \"" << typeCode << "\"." << endl; ret = 0; } } } if (errCodeRange >= 0) { ret = CheckCellRange(cell, typeCode, minlist, maxlist); if (ret == 0) { log << "ERROR - In block \"" << block.GetName() << "\", value \"" << cell << "\" for \"" << cifItemName << "\" is out of range, in row #" << l + 1 << endl; } } if (errCodeEnumeration >= 0) { ret = CheckCellEnum(cell, typeCode, primCode, enumlist); if (ret == 0) { log << "ERROR - In block \"" << block.GetName() << "\", for \"" << cifItemName << "\", value \"" << cell << "\" is not defined in the enumeration list. "\ "Acceptable values are: "; for (unsigned int enumI = 0; enumI < enumlist.size(); ++enumI) { log << "\"" << enumlist[enumI] << "\""; if (enumI != (enumlist.size() - 1)) log << ", "; } log << endl; } } } } return(ret); } int CifFile::CheckCellRange(const string& cell, const string& typeCode, const vector& minlist, const vector& maxlist) { try { int matched = 1; if (typeCode == "float") { matched = CheckCellFloatRange(cell, minlist, maxlist); } else { if (typeCode == "int") { matched = CheckCellIntRange(cell, minlist, maxlist); } } return(matched); } catch (exception) { return (1); } } int CifFile::CheckCellEnum(const string& cell, const string& typeCode, const string& primCode, const vector& enumlist) { int matched = 1; if (typeCode == "float") { matched = CheckCellFloatEnum(cell, enumlist); } else { if (typeCode == "int") { matched = CheckCellIntEnum(cell, enumlist); } else { matched = CheckCellOtherEnum(cell, primCode, enumlist); } } return(matched); } int CifFile::CheckCellFloatRange(const string& cell, const vector& minlist, const vector& maxlist) { int matched = 0; double dmin = 0; double dmax = 0; double dval = String::StringToDouble(cell); unsigned int m = 0; while (m < minlist.size() && !matched) { bool checkMin = false; if (!CifString::IsEmptyValue(minlist[m])) { checkMin = true; dmin = String::StringToDouble(minlist[m]); } bool checkMax = false; if (!CifString::IsEmptyValue(maxlist[m])) { checkMax = true; dmax = String::StringToDouble(maxlist[m]); } if ((!checkMin) && (checkMax)) { if (dval < dmax) matched = 1; } if ((!checkMax) && (checkMin)) { if (dval > dmin) matched = 1; } if (checkMax && checkMin) { if (dmin == dmax) { if (dval == dmax) matched = 1; } else { if ((dval > dmin) && (dval < dmax)) matched = 1; } } m++; } return(matched); } int CifFile::CheckCellIntRange(const string& cell, const vector& minlist, const vector& maxlist) { int matched = 0; int imin = 0; int imax = 0; int ival = String::StringToInt(cell); unsigned int m = 0; while (m < minlist.size() && !matched) { bool checkMin = false; if (!CifString::IsEmptyValue(minlist[m])) { checkMin = true; imin = String::StringToInt(minlist[m]); } bool checkMax = false; if (!CifString::IsEmptyValue(maxlist[m])) { checkMax = true; imax = String::StringToInt(maxlist[m]); } if ((!checkMin) && (checkMax)) { if (ival < imax) matched = 1; } if ((!checkMax) && (checkMin)) { if (ival > imin) matched = 1; } if (checkMax && checkMin) { if (imin == imax) { if (ival == imax) matched = 1; } else { if ((ival > imin) && (ival < imax)) matched = 1; } } m++; } return(matched); } int CifFile::CheckCellFloatEnum(const string& cell, const vector& enumlist) { double de; double dval; int matched = 0; dval = String::StringToDouble(cell); unsigned int m = 0; while (m < enumlist.size() && !matched) { de = String::StringToDouble(enumlist[m]); if (dval == de) matched = 1; m++; } return(matched); } int CifFile::CheckCellIntEnum(const string& cell, const vector& enumlist) { int matched = 0; int ival = String::StringToInt(cell); unsigned int m = 0; while (m < enumlist.size() && !matched) { int ie = String::StringToInt(enumlist[m]); if (ival == ie) matched = 1; m++; } return(matched); } int CifFile::CheckCellOtherEnum(const string& cell, const string& primCode, const vector& enumlist) { int matched = 0; unsigned int m = 0; while (m < enumlist.size() && !matched) { if (primCode == "uchar") { if (_enumCaseSense == true) { if (String::IsEqual(cell, enumlist[m], Char::eCASE_SENSITIVE)) matched = 1; } else { if (String::IsCiEqual(cell, enumlist[m])) matched = 1; } } else { if (cell == enumlist[m]) matched = 1; } m++; } return(matched); } void CifFile::CheckAndRectifyItemTypeCode(Block& block, ostringstream& log) { ISTable* itemTypeTableP = block.GetTablePtr("item_type"); ISTable* itemTableP = block.GetTablePtr("item"); if ((itemTypeTableP == NULL) || (itemTableP == NULL)) return; // VLAD: Begin: Refactor this with GetCatNames() ISTable* categoryTableP = block.GetTablePtr("category"); if (categoryTableP == NULL) { log << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "category" << endl; return; } vector categories; categoryTableP->GetColumn(categories, "id"); // VLAD: End: Refactor this with GetCatNames() CifParentChild cifParentChild(block); for (unsigned int catI = 0; catI < categories.size(); ++catI) { const string& catName = categories[catI]; // VLAD: Begin: Refactor this with GetCatItemsNames() ISTable* itemCatP = block.GetTablePtr("item"); if (itemCatP == NULL) { log << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "item" << endl; return; } vector itemsNames; // Get all items of a category for (unsigned int itemI = 0; itemI < itemCatP->GetNumRows(); ++itemI) { const string& itemName = (*itemCatP)(itemI, "name"); string itemCatName; CifString::GetCategoryFromCifItem(itemCatName, itemName); if (itemCatName == catName) { itemsNames.push_back(itemName); } } // VLAD: end: Refactor this with GetCatItemsNames() for (unsigned int itemI = 0; itemI < itemsNames.size(); ++itemI) { string itemTypeCode; RectifyItemTypeCode(itemTypeCode, log, block, cifParentChild, itemsNames[itemI]); } // for (all items) } // for (all categories) } void CifFile::RectifyItemTypeCode(string& retItemTypeCode, std::ostringstream& log, Block& block, CifParentChild& cifParentChild, const string& cifItemName) { retItemTypeCode.clear(); string itemTypeCode; vector target; target.push_back(cifItemName); vector nameList; nameList.push_back("name"); ISTable* itemTypeTableP = block.GetTablePtr("item_type"); unsigned int iOut = itemTypeTableP->FindFirst(target, nameList); if (iOut != itemTypeTableP->GetNumRows()) { itemTypeCode = (*itemTypeTableP)(iOut, "code"); } bool hasItemTypeCode = !itemTypeCode.empty(); if (!hasItemTypeCode) { if (_extraDictChecks) { #ifdef EXTENDED_CHECK_MESSAGE_SUPPRESSED log << "ERROR - In block \"" << block.GetName() << "\", \"_item_type.code\" not defined for item \"" << cifItemName << "\" and strict checking options prevent "\ "deducting its type from its parents" << endl; #endif return; } } string catName; CifString::GetCategoryFromCifItem(catName, cifItemName); vector > parParKeys; vector > comboComboKeys; cifParentChild.GetParents(parParKeys, comboComboKeys, catName); vector > parItemsAndTypes; // VLAD - LATER - Change this to fomaly go via comboComboKeys iteration for (unsigned int allParI = 0; allParI < parParKeys.size(); ++allParI) { vector& parKeys = parParKeys[allParI]; vector& comboKeys = comboComboKeys[allParI]; for (unsigned int keysI = 0; keysI < comboKeys.size(); ++keysI) { if (cifItemName != comboKeys[keysI]) { continue; } if (parKeys[keysI] == cifItemName) { throw runtime_error("ERROR - Parent and child key have the "\ "same value \"" + cifItemName + "\""); } string parItemTypeCode; RectifyItemTypeCode(parItemTypeCode, log, block, cifParentChild, parKeys[keysI]); parItemsAndTypes.push_back(make_pair(parKeys[keysI], parItemTypeCode)); } } #ifdef VLAD_DEBUG log << "DEBUG - cifItem:parItemsAndTypes.size() \"" << cifItemName << ":" << parItemsAndTypes.size() << endl; #endif bool hasParents = !parItemsAndTypes.empty(); // If no parents at all, set parType to null. bool hasParTypeCode = false; string parTypeCode; if (hasParents) { set parTypes; for (unsigned int pairI = 0; pairI < parItemsAndTypes.size(); ++pairI) { parTypes.insert(parItemsAndTypes[pairI].second); } // If any type is empty string, report and return if (parTypes.size() > 1) { log << "ERROR - Item \"" << cifItemName << "\" has parents "\ "with different types:" << endl; for (unsigned int pairI = 0; pairI < parItemsAndTypes.size(); ++pairI) { log << " Parent item \"" << parItemsAndTypes[pairI].first << "\" has item type code \"" << parItemsAndTypes[pairI].second << "\"" << endl; } } else { // Take it from the first parent hasParTypeCode = true; parTypeCode = parItemsAndTypes[0].second; } } if (!hasParents && !hasItemTypeCode) { // No type code in either the item or the parents log << "ERROR - In block \"" << block.GetName() << "\", item \"" << cifItemName << "\"" << " does not have item type code defined and has no parents." << endl; return; } if ((!hasParTypeCode) && (!hasItemTypeCode)) { log << "ERROR - In block \"" << block.GetName() << "\", item \"" << cifItemName << "\"" << " does not have item type code defined and its item type code "\ " cannot be deducted from its parents." << endl; return; } if (hasItemTypeCode) { retItemTypeCode = itemTypeCode; if (hasParTypeCode && (itemTypeCode != parTypeCode)) { log << "ERROR - In block \"" << block.GetName() << "\", child item \"" << cifItemName << "\" has item type code \"" << itemTypeCode << "\", while its parent(s) have item type code \"" << parTypeCode << "\"" << endl; } } else { #ifdef VLAD_TRACE log << "INFO - For item \"" << cifItemName << "\", inserting parent "\ "item type code \"" << parTypeCode << "\"" << endl; #endif // Add it to the "item_type" table of the item itemTypeTableP->AddRow(); unsigned int lastRowInd = itemTypeTableP->GetNumRows() - 1; itemTypeTableP->UpdateCell(lastRowInd, "name", cifItemName); itemTypeTableP->UpdateCell(lastRowInd, "code", parTypeCode); retItemTypeCode = parTypeCode; } } void CifFile::GetItemTypeCode(string& typeCode, const string& cifItemName, ISTable& itemTypeTable) { typeCode.clear(); vector target; target.push_back(cifItemName); vector nameList; nameList.push_back("name"); unsigned int iOut = itemTypeTable.FindFirst(target, nameList); if (iOut != itemTypeTable.GetNumRows()) { typeCode = itemTypeTable(iOut, "code"); } } void CifFile::CheckKeyValues(const vector& keysAttribs, ISTable& catTable, ostringstream& log) { for (unsigned int rowI = 0; rowI < catTable.GetNumRows(); ++rowI) { for (unsigned int keyI = 0; keyI < keysAttribs.size(); ++keyI) { const string& value = catTable(rowI, keysAttribs[keyI]); if (CifString::IsEmptyValue(value)) { string keyItem; CifString::MakeCifItem(keyItem, catTable.GetName(), keysAttribs[keyI]); #ifndef VLAD_ATOM_SITES_ALT_ID_IGNORE if ((keyItem == "_atom_sites_alt.id") && (value == CifString::InapplicableValue)) { continue; } #endif log << "ERROR - Key item \"" << keyItem << "\" has invalid value \"" << value << "\""; if (keysAttribs.size() > 1) log << " in row having:"; log << endl; for (unsigned int kI = 0; kI < keysAttribs.size(); ++kI) { if (kI == keyI) { // Do not print this item again. continue; } string tmpKeyItem; CifString::MakeCifItem(tmpKeyItem, catTable.GetName(), keysAttribs[kI]); const string& tmpValue = catTable(rowI, keysAttribs[kI]); log << " item \"" << tmpKeyItem << "\" with value = \"" << tmpValue << "\"" << endl; } } } } } core-wrapper-v1.005-prod-src/cif-file/src/CifDataInfo.C0000644007671600274300000001420212231222066022557 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include "GenCont.h" #include "CifDataInfo.h" using std::string; using std::vector; using std::cout; using std::endl; CifDataInfo::CifDataInfo(DicFile& dictFile) : _dictFile(dictFile) { Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); #ifndef VLAD_VERSION ISTable* dictTableP = block.GetTablePtr("dictionary"); if (dictTableP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "dictionary" << endl; return; } _version = (*dictTableP)(0, "version"); #endif #ifndef VLAD_CAT_NAMES ISTable* categoryTableP = block.GetTablePtr("category"); if (categoryTableP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "category" << endl; return; } categoryTableP->GetColumn(_catsNames, "id"); #endif #ifndef VLAD_ITEM_NAMES ISTable* itemTableP = block.GetTablePtr("item"); if (itemTableP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "item" << endl; return; } itemTableP->GetColumn(_itemsNames, "name"); #endif } CifDataInfo::~CifDataInfo() { // delete ISTables } void CifDataInfo::GetVersion(string& version) { version = _version; } const vector& CifDataInfo::GetCatNames() { return (_catsNames); } const vector& CifDataInfo::GetItemsNames() { return (_itemsNames); } bool CifDataInfo::IsCatDefined(const string& catName) const { return(GenCont::IsInVector(catName, _catsNames)); } bool CifDataInfo::IsItemDefined(const string& itemName) { return(GenCont::IsInVector(itemName, _itemsNames)); } const vector& CifDataInfo::GetCatKeys(const string& catName) { _catKeyItems.clear(); Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); ISTable* catKeyTableP = block.GetTablePtr("category_key"); if (catKeyTableP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "category_key" << endl; return (_catKeyItems); } vector found; vector searchCols; searchCols.push_back("id"); vector searchVals; searchVals.push_back(catName); catKeyTableP->Search(found, searchVals, searchCols); for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { _catKeyItems.push_back((*catKeyTableP)(found[foundI], "name")); } return (_catKeyItems); } const vector& CifDataInfo::GetCatAttribute(const string& catName, const string& refCatName, const string& refAttrName) { _catAttrib.clear(); Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); ISTable* ddlCatP = block.GetTablePtr(refCatName); if (ddlCatP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << refCatName << endl; return (_catAttrib); } vector found; vector searchCols; searchCols.push_back("id"); vector searchVals; searchVals.push_back(catName); ddlCatP->Search(found, searchVals, searchCols); for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { _catAttrib.push_back((*ddlCatP)(found[foundI], refAttrName)); } return (_catAttrib); } const vector& CifDataInfo::GetItemAttribute(const string& itemName, const string& refCatName, const string& refAttrName) { _itemAttrib.clear(); if (refCatName == CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST) { return (GetItemAttributeForItemTypeListCat(itemName, refCatName, refAttrName)); } Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); ISTable* ddlCatP = block.GetTablePtr(refCatName); if (ddlCatP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << refCatName << endl; return (_itemAttrib); } vector found; vector searchCols; searchCols.push_back("name"); vector searchVals; searchVals.push_back(itemName); ddlCatP->Search(found, searchVals, searchCols); for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { _itemAttrib.push_back((*ddlCatP)(found[foundI], refAttrName)); } return (_itemAttrib); } const vector& CifDataInfo::GetItemAttributeForItemTypeListCat( const string& itemName, const string& refCatName, const string& refAttrName) { _itemTypeListAttrib.clear(); Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); ISTable* itemTypeTableP = block.GetTablePtr("item_type"); ISTable* itemTypeListTableP = block.GetTablePtr("item_type_list"); vector searchCol1; searchCol1.push_back("name"); vector valuesCol1; valuesCol1.push_back(itemName); string typeCode; unsigned int found1 = itemTypeTableP->FindFirst(valuesCol1, searchCol1); if (found1 != itemTypeTableP->GetNumRows()) { typeCode = (*itemTypeTableP)(found1, "code"); } if (typeCode.empty()) return (_itemTypeListAttrib); vector ItemTypeLTarget; ItemTypeLTarget.push_back(typeCode); vector ItemTypeLList; ItemTypeLList.push_back("code"); unsigned int iOut = itemTypeListTableP->FindFirst(ItemTypeLTarget, ItemTypeLList); string primCode = (*itemTypeListTableP)(iOut, "primitive_code"); _itemTypeListAttrib.push_back(primCode); return (_itemTypeListAttrib); } void CifDataInfo::GetCatItemsNames(vector& itemsNames, const string& catName) { itemsNames.clear(); Block& block = _dictFile.GetBlock(_dictFile.GetFirstBlockName()); ISTable* itemCatP = block.GetTablePtr("item"); if (itemCatP == NULL) { cout << "CRITICAL: CANNOT FIND DDL CATEGORY: " << "item" << endl; return; } // Get all items of a category for (unsigned int itemI = 0; itemI < itemCatP->GetNumRows(); ++itemI) { const string& itemName = (*itemCatP)(itemI, "name"); string itemCatName; CifString::GetCategoryFromCifItem(itemCatName, itemName); if (itemCatName == catName) { itemsNames.push_back(itemName); } } } core-wrapper-v1.005-prod-src/cif-file/src/CifExcept.C0000644007671600274300000007771012231222066022337 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifExcept.C ** ** \brief Implementation file for CifExcept class. */ #include "CifExcept.h" using std::string; bool CifExcept::CanBeUnknown(const string& itemName) { // Optional, parent item, has value "?" if (itemName == "_atom_site.pdbx_PDB_ins_code") return (true); return (false); } bool CifExcept::CanBeInapplicable(const string& itemName) { // Non-key, mandatory, parent; It seems that this item is always set to '.' if (itemName == "_atom_site.label_alt_id") return (true); // Non-key, mandatory, parent and child; It is '.' only if group_PDB is // set to HETATM, for other group_PDB it has some numeric value. else if (itemName == "_atom_site.label_seq_id") return (true); // Non-key, mandatory, child; It seems that this item is always set to '.' else if (itemName == "_struct_conn.ptnr1_label_seq_id") return (true); // Non-key, mandatory, child; It seems that this item is randomly set to '.' // depending on some conditions. else if (itemName == "_struct_conn.ptnr2_label_seq_id") return (true); // Non-key, mandatory, child; It seems that this item is always set to '.' else if (itemName == "_struct_site_gen.label_atom_id") return (true); // Non-key, mandatory, child; It seems that this item is randomly set to '.' // depending on some conditions. else if (itemName == "_struct_site_gen.label_seq_id") return (true); // Non-key, non-mandatory, child; It seems that this item is always set // to '.' else if (itemName == "_atom_site_anisotrop.pdbx_label_alt_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is randomly set to '.', depending on some conditions. else if (itemName == "_chem_comp.mon_nstd_flag") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_database_status.SG_entry") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_nonpoly_scheme.pdb_ins_code") return (true); // Non-key, non-mandatory, parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_poly_seq_scheme.pdb_ins_code") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_reflns.observed_criterion_sigma_I") return (true); // Non-key, non-mandatory, child; It seems that this item // is always set to '.' else if (itemName == "_struct_ref.biol_id") return (true); // Non-key, mandatory, child; It seems that this item // is always set to '.' else if (itemName == "_struct_site_gen.label_alt_id") return (true); // Non-key, non-mandatory, child; It seems that this item // is randomly set to '.', depending on some conditions. else if (itemName == "_atom_site_anisotrop.pdbx_label_seq_id") return (true); // Non-key, non-mandatory, child; It seems that this item // is always set to '.' else if (itemName == "_struct_mon_prot_cis.label_alt_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_database_related.details") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine.pdbx_ls_sigma_F") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_refine_tls_group.beg_label_seq_id") return (true); // Non-key, non-mandatory, child; It seems that this item // is always set to '.' else if (itemName == "_pdbx_refine_tls_group.beg_label_asym_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_refine_tls_group.end_label_seq_id") return (true); // Non-key, non-mandatory, child; It seems that this item // is always set to '.' else if (itemName == "_pdbx_refine_tls_group.end_label_asym_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_software.version") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine_ls_restr_ncs.pdbx_type") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_diffrn_radiation_wavelength.wavelength") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_em_imaging.specimen_holder_model") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_em_imaging.specimen_holder_type") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine_hist.d_res_low") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_exptl_crystal_grow.pdbx_pH_range") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.beg_label_alt_id") return (true); // Non-key, non-mandatory, child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.beg_label_asym_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.beg_label_comp_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.beg_label_seq_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.end_label_alt_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.end_label_asym_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.end_label_comp_id") return (true); // Non-key, non-mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_struct_ncs_dom_lim.end_label_seq_id") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine_hist.d_res_high") return (true); // Non-key, mandatory, child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_em_sample_preparation.entity_assembly_id") return (true); // Non-key, mandatory, child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine_ls_restr_ncs.pdbx_auth_asym_id") return (true); // Non-key, mandatory, child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_remediation_atom_site_mapping.label_seq_id") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_phasing_MIR_der.d_res_low") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_phasing_set.pdbx_d_res_low") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_phasing_MIR_der.d_res_high") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_phasing_set.pdbx_d_res_high") return (true); // Non-key, mandatory, child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_phasing_MIR_der.native_set_id") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_reflns_shell.d_res_high") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_pdbx_reflns_twin.fraction") return (true); // Non-key, mandatory, non-child, non-parent; It seems that this item // is always set to '.' else if (itemName == "_refine.ls_d_res_high") return (true); return (false); } bool CifExcept::IsBadParentRelation(const string& itemName) { #ifdef BAD_RELATION chem_comp_link 1 '_chem_comp_link.type_comp_1' '_chem_comp.type' chem_comp chem_comp_link 2 '_chem_comp_link.type_comp_2' '_chem_comp.type' chem_comp #endif if (itemName == "_chem_comp.type") return (true); #ifdef BAD_RELATION pdbx_struct_ref_seq_deletion 1 '_pdbx_struct_ref_seq_deletion.asym_id' '_pdbx_poly_seq_scheme.asym_id' pdbx_poly_seq_scheme #endif else if (itemName == "_pdbx_poly_seq_scheme.asym_id") return (true); #ifdef BAD_RELATION pdbx_struct_sheet_hbond 4 '_pdbx_struct_sheet_hbond.range_id_1' '_struct_sheet_range.id' struct_sheet_range pdbx_struct_sheet_hbond 5 '_pdbx_struct_sheet_hbond.range_id_2' '_struct_sheet_range.id' struct_sheet_range struct_sheet_hbond 6 '_struct_sheet_hbond.range_id_1' '_struct_sheet_range.id' struct_sheet_range struct_sheet_hbond 7 '_struct_sheet_hbond.range_id_2' '_struct_sheet_range.id' struct_sheet_range struct_sheet_order 2 '_struct_sheet_order.range_id_1' '_struct_sheet_range.id' struct_sheet_range struct_sheet_order 3 '_struct_sheet_order.range_id_2' '_struct_sheet_range.id' struct_sheet_range struct_sheet_topology 2 '_struct_sheet_topology.range_id_1' '_struct_sheet_range.id' struct_sheet_range struct_sheet_topology 3 '_struct_sheet_topology.range_id_2' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_range.id") return (true); #ifdef BAD_RELATION atom_site 5 '_atom_site.label_atom_id' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_angle 1 '_chem_comp_angle.atom_id_1' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_angle 2 '_chem_comp_angle.atom_id_2' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_angle 3 '_chem_comp_angle.atom_id_3' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_bond 1 '_chem_comp_bond.atom_id_1' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_bond 2 '_chem_comp_bond.atom_id_2' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_chir 2 '_chem_comp_chir.atom_id' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_chir_atom 2 '_chem_comp_chir_atom.atom_id' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_plane_atom 2 '_chem_comp_plane_atom.atom_id' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_tor 1 '_chem_comp_tor.atom_id_1' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_tor 2 '_chem_comp_tor.atom_id_2' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_tor 3 '_chem_comp_tor.atom_id_3' '_chem_comp_atom.atom_id' chem_comp_atom chem_comp_tor 4 '_chem_comp_tor.atom_id_4' '_chem_comp_atom.atom_id' chem_comp_atom #endif else if (itemName == "_chem_comp_atom.atom_id") return (true); return (false); } bool CifExcept::IsBadChildRelation(const string& itemName) { #ifdef BAD_RELATION refine_ls_restr_ncs 4 '_refine_ls_restr_ncs.pdbx_auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif if (itemName == "_refine_ls_restr_ncs.pdbx_auth_asym_id") return (true); #ifdef BAD_RELATION chem_comp_link 1 '_chem_comp_link.type_comp_1' '_chem_comp.type' chem_comp #endif else if (itemName == "_chem_comp_link.type_comp_1") return (true); #ifdef BAD_RELATION chem_comp_link 2 '_chem_comp_link.type_comp_2' '_chem_comp.type' chem_comp #endif else if (itemName == "_chem_comp_link.type_comp_2") return (true); #ifdef BAD_RELATION pdbx_nonpoly_scheme 1 '_pdbx_nonpoly_scheme.asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_pdbx_nonpoly_scheme.asym_id") return (true); #ifdef BAD_RELATION pdbx_unobs_or_zero_occ_atoms 1 '_pdbx_unobs_or_zero_occ_atoms.PDB_model_num' '_atom_site.pdbx_PDB_model_num' atom_site #endif else if (itemName == "_pdbx_unobs_or_zero_occ_atoms.PDB_model_num") return (true); #ifdef BAD_RELATION pdbx_unobs_or_zero_occ_residues 1 '_pdbx_unobs_or_zero_occ_residues.PDB_model_num' '_atom_site.pdbx_PDB_model_num' atom_site #endif else if (itemName == "_pdbx_unobs_or_zero_occ_residues.PDB_model_num") return (true); #ifdef BAD_RELATION pdbx_nonpoly_scheme 1 '_pdbx_nonpoly_scheme.mon_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_pdbx_nonpoly_scheme.mon_id") return (true); #ifdef BAD_RELATION pdbx_nonpoly_scheme 1 '_pdbx_nonpoly_scheme.entity_id' '_atom_site.label_entity_id' atom_site #endif else if (itemName == "_pdbx_nonpoly_scheme.entity_id") return (true); #ifdef BAD_RELATION pdbx_struct_ref_seq_deletion 1 '_pdbx_struct_ref_seq_deletion.asym_id' '_pdbx_poly_seq_scheme.asym_id' pdbx_poly_seq_scheme #endif else if (itemName == "_pdbx_struct_ref_seq_deletion.asym_id") return (true); #ifdef BAD_RELATION pdbx_struct_sheet_hbond 4 '_pdbx_struct_sheet_hbond.range_id_1' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_pdbx_struct_sheet_hbond.range_id_1") return (true); #ifdef BAD_RELATION pdbx_struct_sheet_hbond 5 '_pdbx_struct_sheet_hbond.range_id_2' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_pdbx_struct_sheet_hbond.range_id_2") return (true); #ifdef BAD_RELATION atom_site 5 '_atom_site.label_atom_id' '_chem_comp_atom.atom_id' chem_comp_atom #endif else if (itemName == "_atom_site.label_atom_id") return (true); #ifdef BAD_RELATION struct_site_gen 1 '_struct_site_gen.label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_struct_site_gen.label_asym_id") return (true); #ifdef BAD_RELATION struct_site_gen 1 '_struct_site_gen.label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_struct_site_gen.label_comp_id") return (true); #ifdef BAD_RELATION struct_mon_prot_cis 1 '_struct_mon_prot_cis.label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_struct_mon_prot_cis.label_asym_id") return (true); #ifdef BAD_RELATION struct_mon_prot_cis 1 '_struct_mon_prot_cis.label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_struct_mon_prot_cis.label_comp_id") return (true); #ifdef BAD_RELATION struct_conn 1 '_struct_conn.ptnr1_label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_struct_conn.ptnr1_label_asym_id") return (true); #ifdef BAD_RELATION struct_conn 1 '_struct_conn.ptnr1_label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_struct_conn.ptnr1_label_comp_id") return (true); #ifdef BAD_RELATION struct_conn 2 '_struct_conn.ptnr2_label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_struct_conn.ptnr2_label_asym_id") return (true); #ifdef BAD_RELATION struct_conn 2 '_struct_conn.ptnr2_label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_struct_conn.ptnr2_label_comp_id") return (true); #ifdef BAD_RELATION pdbx_validate_planes_atom 1 '_pdbx_validate_planes_atom.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_planes_atom.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_validate_peptide_omega 2 '_pdbx_validate_peptide_omega.auth_asym_id_2' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_peptide_omega.auth_asym_id_2") return (true); #ifdef BAD_RELATION pdbx_validate_peptide_omega 1 '_pdbx_validate_peptide_omega.auth_asym_id_1' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_peptide_omega.auth_asym_id_1") return (true); #ifdef BAD_RELATION pdbx_validate_close_contact 2 '_pdbx_validate_close_contact.auth_asym_id_2' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_close_contact.auth_asym_id_2") return (true); #ifdef BAD_RELATION pdbx_validate_rmsd_angle 2 '_pdbx_validate_rmsd_angle.auth_asym_id_2' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_rmsd_angle.auth_asym_id_2") return (true); #ifdef BAD_RELATION pdbx_validate_rmsd_angle 3 '_pdbx_validate_rmsd_angle.auth_asym_id_3' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_rmsd_angle.auth_asym_id_3") return (true); #ifdef BAD_RELATION pdbx_validate_rmsd_bond 2 '_pdbx_validate_rmsd_bond.auth_asym_id_2' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_rmsd_bond.auth_asym_id_2") return (true); #ifdef BAD_RELATION pdbx_validate_symm_contact 2 '_pdbx_validate_symm_contact.auth_asym_id_2' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_symm_contact.auth_asym_id_2") return (true); #ifdef BAD_RELATION pdbx_validate_close_contact 1 '_pdbx_validate_close_contact.auth_asym_id_1' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_close_contact.auth_asym_id_1") return (true); #ifdef BAD_RELATION pdbx_validate_rmsd_angle 1 '_pdbx_validate_rmsd_angle.auth_asym_id_1' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_rmsd_angle.auth_asym_id_1") return (true); #ifdef BAD_RELATION pdbx_validate_rmsd_bond 1 '_pdbx_validate_rmsd_bond.auth_asym_id_1' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_rmsd_bond.auth_asym_id_1") return (true); #ifdef BAD_RELATION pdbx_validate_symm_contact 1 '_pdbx_validate_symm_contact.auth_asym_id_1' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_symm_contact.auth_asym_id_1") return (true); #ifdef BAD_RELATION pdbx_validate_chiral 1 '_pdbx_validate_chiral.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_chiral.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_validate_main_chain_plane 1 '_pdbx_validate_main_chain_plane.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_main_chain_plane.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_validate_planes 1 '_pdbx_validate_planes.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_planes.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_validate_torsion 1 '_pdbx_validate_torsion.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_validate_torsion.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_struct_mod_residue 1 '_pdbx_struct_mod_residue.auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_pdbx_struct_mod_residue.auth_asym_id") return (true); #ifdef BAD_RELATION pdbx_domain_range 1 '_pdbx_domain_range.beg_label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_pdbx_domain_range.beg_label_asym_id") return (true); #ifdef BAD_RELATION pdbx_domain_range 1 '_pdbx_domain_range.beg_label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_pdbx_domain_range.beg_label_comp_id") return (true); #ifdef BAD_RELATION pdbx_domain_range 2 '_pdbx_domain_range.end_label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_pdbx_domain_range.end_label_asym_id") return (true); #ifdef BAD_RELATION pdbx_domain_range 2 '_pdbx_domain_range.end_label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_pdbx_domain_range.end_label_comp_id") return (true); #ifdef BAD_RELATION pdbx_feature_monomer 1 '_pdbx_feature_monomer.label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_pdbx_feature_monomer.label_asym_id") return (true); #ifdef BAD_RELATION pdbx_feature_monomer 1 '_pdbx_feature_monomer.label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_pdbx_feature_monomer.label_comp_id") return (true); #ifdef BAD_RELATION pdbx_refine_component 1 '_pdbx_refine_component.label_asym_id' '_atom_site.label_asym_id' atom_site #endif else if (itemName == "_pdbx_refine_component.label_asym_id") return (true); #ifdef BAD_RELATION pdbx_refine_component 1 '_pdbx_refine_component.label_comp_id' '_atom_site.label_comp_id' atom_site #endif else if (itemName == "_pdbx_refine_component.label_comp_id") return (true); #ifdef BAD_RELATION struct_ref_seq_dif 2 '_struct_ref_seq_dif.mon_id' '_entity_poly_seq.mon_id' entity_poly_seq #endif else if (itemName == "_struct_ref_seq_dif.mon_id") return (true); #ifdef BAD_RELATION struct_ref_seq_dif 2 '_struct_ref_seq_dif.seq_num' '_entity_poly_seq.num' entity_poly_seq #endif else if (itemName == "_struct_ref_seq_dif.seq_num") return (true); #ifdef BAD_RELATION refine_ls_restr_ncs 3 '_refine_ls_restr_ncs.pdbx_ens_id' '_struct_ncs_dom.pdbx_ens_id' struct_ncs_dom #endif else if (itemName == "_refine_ls_restr_ncs.pdbx_ens_id") return (true); #ifdef BAD_RELATION atom_site 11 '_atom_site.pdbx_ncs_dom_id' '_struct_ncs_dom.id' struct_ncs_dom #endif else if (itemName == "_atom_site.pdbx_ncs_dom_id") return (true); #ifdef BAD_RELATION struct_ncs_ens_gen 1 '_struct_ncs_ens_gen.dom_id_1' '_struct_ncs_dom.id' struct_ncs_dom #endif else if (itemName == "_struct_ncs_ens_gen.dom_id_1") return (true); #ifdef BAD_RELATION struct_ncs_ens_gen 2 '_struct_ncs_ens_gen.dom_id_2' '_struct_ncs_dom.id' struct_ncs_dom #endif else if (itemName == "_struct_ncs_ens_gen.dom_id_2") return (true); #ifdef BAD_RELATION pdbx_feature_assembly 2 '_pdbx_feature_assembly.feature_software_id' '_software.name' software #endif else if (itemName == "_pdbx_feature_assembly.feature_software_id") return (true); #ifdef BAD_RELATION pdbx_feature_domain 3 '_pdbx_feature_domain.feature_software_id' '_software.name' software #endif else if (itemName == "_pdbx_feature_domain.feature_software_id") return (true); #ifdef BAD_RELATION pdbx_feature_entry 2 '_pdbx_feature_entry.feature_software_id' '_software.name' software #endif else if (itemName == "_pdbx_feature_entry.feature_software_id") return (true); #ifdef BAD_RELATION pdbx_feature_monomer 3 '_pdbx_feature_monomer.feature_software_id' '_software.name' software #endif else if (itemName == "_pdbx_feature_monomer.feature_software_id") return (true); #ifdef BAD_RELATION pdbx_feature_sequence_range 3 '_pdbx_feature_sequence_range.feature_software_id' '_software.name' software #endif else if (itemName == "_pdbx_feature_sequence_range.feature_software_id") return (true); #ifdef BAD_RELATION refine_ls_restr_ncs 4 '_refine_ls_restr_ncs.pdbx_auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_refine_ls_restr_ncs.pdbx_auth_asym_id") return (true); #ifdef BAD_RELATION em_sample_preparation 4 '_em_sample_preparation.entity_assembly_id' '_em_entity_assembly.id' em_entity_assembly #endif else if (itemName == "_em_sample_preparation.entity_assembly_id") return (true); #ifdef BAD_RELATION refine_ls_restr_ncs 4 '_refine_ls_restr_ncs.pdbx_auth_asym_id' '_atom_site.auth_asym_id' atom_site #endif else if (itemName == "_refine_ls_restr_ncs.pdbx_auth_asym_id") return (true); #ifdef BAD_RELATION struct_sheet_hbond 6 '_struct_sheet_hbond.range_id_1' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_hbond.range_id_1") return (true); #ifdef BAD_RELATION struct_sheet_hbond 7 '_struct_sheet_hbond.range_id_2' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_hbond.range_id_2") return (true); #ifdef BAD_RELATION struct_sheet_order 2 '_struct_sheet_order.range_id_1' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_order.range_id_1") return (true); #ifdef BAD_RELATION struct_sheet_order 3 '_struct_sheet_order.range_id_2' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_order.range_id_2") return (true); #ifdef BAD_RELATION struct_sheet_topology 2 '_struct_sheet_topology.range_id_1' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_topology.range_id_1") return (true); #ifdef BAD_RELATION struct_sheet_topology 3 '_struct_sheet_topology.range_id_2' '_struct_sheet_range.id' struct_sheet_range #endif else if (itemName == "_struct_sheet_topology.range_id_2") return (true); #ifdef BAD_RELATION struct_ref_seq 1 '_struct_ref_seq.seq_align_beg' '_entity_poly_seq.num' entity_poly_seq #endif else if (itemName == "_struct_ref_seq.seq_align_beg") return (true); #ifdef BAD_RELATION struct_ref_seq 2 '_struct_ref_seq.seq_align_end' '_entity_poly_seq.num' entity_poly_seq #endif else if (itemName == "_struct_ref_seq.seq_align_end") return (true); #ifdef BAD_RELATION entity_link 4 '_entity_link.entity_seq_num_1' '_entity_poly_seq.num' entity_poly_seq #endif else if (itemName == "_entity_link.entity_seq_num_1") return (true); #ifdef BAD_RELATION entity_link 5 '_entity_link.entity_seq_num_2' '_entity_poly_seq.num' entity_poly_seq #endif else if (itemName == "_entity_link.entity_seq_num_2") return (true); // VLAD - did not finish everything. There are a lot of items. Must filter // per parent. return (false); } core-wrapper-v1.005-prod-src/cif-file/src/ParentChild.C0000644007671600274300000005372112231222066022656 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file ParentChild.C ** ** \brief Implementation file for CifFile class. */ #include #include #include #include #include #include #include #include "Exceptions.h" #include "GenCont.h" #include "CifString.h" #include "ISTable.h" #include "ParentChild.h" using std::runtime_error; using std::find; using std::string; using std::pair; using std::vector; using std::set; using std::multiset; using std::map; using std::multimap; using std::cout; using std::endl; ParentChild::ParentChild() { _groupTableP = new ISTable("pdbx_item_linked_group"); _groupTableP->AddColumn("category_id"); // child's category name _groupTableP->AddColumn("link_group_id"); // combo key group _groupTableP->AddColumn("label"); // atom_label_1 _groupTableP->AddColumn("context"); // context _groupTableP->AddColumn("condition_id"); // context _groupListTableP = new ISTable("pdbx_item_linked_group_list"); _groupListTableP->AddColumn("child_category_id"); // category name _groupListTableP->AddColumn("link_group_id"); // combo key group _groupListTableP->AddColumn("child_name"); // item name _groupListTableP->AddColumn("parent_name"); // item name _groupListTableP->AddColumn("parent_category_id"); // category name } ParentChild::~ParentChild() { delete (_groupListTableP); delete (_groupTableP); } const vector >& ParentChild::GetComboKeys( const string& catName) { return ((_parComboKeys)[catName]); } vector > >& ParentChild::GetChildrenKeys( const vector& parComboKey) { return ((_relations)[parComboKey]); } void ParentChild::GetComboKeys(const string& parCatName, const unsigned int maxKeyGroup, ISTable& keysTable, vector >& comboKeys, vector& parKeys) { // First determine the order of keys // Look for all keys that have this parent and which group number is 1 // Return result will have keys that may have single or multipe occurences vector keyList; keyList.push_back("keyGroup"); keyList.push_back("parCategory"); vector keyTarget; keyTarget.push_back("1"); keyTarget.push_back(parCatName); vector groupList; groupList.push_back("keyGroup"); groupList.push_back("parKeyCifItem"); vector groupOne; keysTable.Search(groupOne, keyTarget, keyList); vector firstComboKey; // Fill in the first combo key and find out the order of parent keys for (unsigned int itemI = 0; itemI < groupOne.size(); ++itemI) { firstComboKey.push_back(keysTable(groupOne[itemI], "childKeyCifItem")); parKeys.push_back(keysTable(groupOne[itemI], "parKeyCifItem")); } comboKeys.push_back(firstComboKey); for (unsigned int groupI = 2; groupI <= maxKeyGroup; ++groupI) { vector nextComboKey; for (unsigned int parKeyI = 0; parKeyI < parKeys.size(); ++parKeyI) { vector groupTarget; groupTarget.push_back(String::IntToString(groupI)); groupTarget.push_back(parKeys[parKeyI]); unsigned int nextGroupIndex; nextGroupIndex = keysTable.FindFirst(groupTarget, groupList); if (nextGroupIndex == keysTable.GetNumRows()) { // Use it from the first combo key nextComboKey.push_back(firstComboKey[parKeyI]); } else { nextComboKey.push_back(keysTable(nextGroupIndex, "childKeyCifItem")); } } comboKeys.push_back(nextComboKey); } } void ParentChild::UpdateParComboKeys(const string& parName, vector& parKeys) { if (parName.empty() || parKeys.empty()) { return; } // Search for the parent map > >::iterator pos = _parComboKeys.find(parName); if (pos != _parComboKeys.end()) { // Found the parent // Search parent for the keys in order to avoid duplication if (find((pos->second).begin(), (pos->second).end(), parKeys) == (pos->second).end()) { // These keys do not exist. Add them to the parent. (pos->second).push_back(parKeys); } } else { vector > tmp; tmp.push_back(parKeys); // Not found. Insert the parent with keys map > >::value_type valuePair(parName, tmp); _parComboKeys.insert(valuePair); } } void ParentChild::UpdateRelations(vector& parKeys, vector >& comboKeys) { if (parKeys.empty() || comboKeys.empty()) { return; } // Search for the parent map, vector > > >::iterator pos = _relations.find(parKeys); if (pos != _relations.end()) { // Found the parent keys // Search parent for the keys in order to avoid duplication if (find((pos->second).begin(), (pos->second).end(), comboKeys) == (pos->second).end()) { // These keys do not exist. Add them to the parent. (pos->second).push_back(comboKeys); } } else { // Not found. Insert the parent with keys vector > > tmp; tmp.push_back(comboKeys); map, vector > > >::value_type valuePair(parKeys, tmp); _relations.insert(valuePair); } } void ParentChild::AddParentCategoryToItemLinkedGroup( ISTable& itemLinkedGroup, ISTable& itemLinkedGroupList) { vector newCol; vector rowsToDelete; for (unsigned int rowI = 0; rowI < itemLinkedGroup.GetNumRows(); ++rowI) { vector searchCol; searchCol.push_back("child_category_id"); searchCol.push_back("link_group_id"); vector searchVal; searchVal.push_back(itemLinkedGroup(rowI, "category_id")); searchVal.push_back(itemLinkedGroup(rowI, "link_group_id")); unsigned int found = itemLinkedGroupList.FindFirst(searchVal, searchCol); if (found == itemLinkedGroupList.GetNumRows()) { cout << "Warning: Link group \"" + searchVal[1] + "\" of category \"" + searchVal[0] + "\" not found in table \"" + itemLinkedGroupList.GetName() + "\" and this entry will be "\ "ignored." << endl; rowsToDelete.push_back(rowI); continue; } newCol.push_back(itemLinkedGroupList(found, "parent_category_id")); } itemLinkedGroup.DeleteRows(rowsToDelete); itemLinkedGroup.AddColumn("parent_category_id", newCol); } void ParentChild::CreateAllRelations( ISTable& itemLinkedGroup, ISTable& itemLinkedGroupList) { for (unsigned int rowI = 0; rowI < itemLinkedGroup.GetNumRows(); ++rowI) { vector searchCol; searchCol.push_back("child_category_id"); searchCol.push_back("link_group_id"); searchCol.push_back("parent_category_id"); vector searchVal; searchVal.push_back(itemLinkedGroup(rowI, "category_id")); searchVal.push_back(itemLinkedGroup(rowI, "link_group_id")); searchVal.push_back(itemLinkedGroup(rowI, "parent_category_id")); vector found; itemLinkedGroupList.Search(found, searchVal, searchCol); vector parKeys; for (unsigned int foundI = 0; foundI < found.size(); ++foundI) { parKeys.push_back(itemLinkedGroupList(found[foundI], "parent_name")); } #ifdef VLAD_FIX if (parKeys.empty()) { cout << "EMPTY PARENT KEYS !!!" << endl; exit(1); } #endif map > > childrenKeys; ISTableFindPairs(childrenKeys, parKeys, itemLinkedGroupList); UpdateParComboKeys(itemLinkedGroup(rowI, "parent_category_id"), parKeys); for (map > >::iterator pos = childrenKeys.begin(); pos != childrenKeys.end(); ++pos) { // pos->first is child name // pos->second are vector of childs combo keys UpdateRelations(parKeys, pos->second); } } } void ParentChild::ISTableFindPairs( map > >& childrenKeys, const vector& parKeys, ISTable& itemLinkedGroupList) { string parCatName; CifString::GetCategoryFromCifItem(parCatName, parKeys[0]); // Find all the combo keys in which the first parent key exists. vector searchCol; searchCol.push_back("parent_name"); vector searchVal; searchVal.push_back(parKeys[0]); vector found1; itemLinkedGroupList.Search(found1, searchVal, searchCol); for (unsigned int found1I = 0; found1I < found1.size(); ++found1I) { // See if parent key of this group matches the input parent key. vector searchCol2; searchCol2.push_back("parent_category_id"); searchCol2.push_back("link_group_id"); searchCol2.push_back("child_category_id"); vector searchVal2; searchVal2.push_back(parCatName); searchVal2.push_back(itemLinkedGroupList(found1[found1I], "link_group_id")); searchVal2.push_back(itemLinkedGroupList(found1[found1I], "child_category_id")); vector found2; itemLinkedGroupList.Search(found2, searchVal2, searchCol2); vector foundParKeys; for (unsigned int found2I = 0; found2I < found2.size(); ++found2I) { foundParKeys.push_back(itemLinkedGroupList(found2[found2I], "parent_name")); } if (!KeysMatch(parKeys, foundParKeys)) continue; string currChildCat = itemLinkedGroupList(found1[found1I], "child_category_id"); // The position of child key elements is relevant to the parent keys vector childKeys; // The multimap key is a parent key and the multimap value is // child key. multimap keysMap; for (unsigned int found2I = 0; found2I < found2.size(); ++found2I) { multimap::value_type valuePair(itemLinkedGroupList(found2[found2I], "parent_name"), itemLinkedGroupList(found2[found2I], "child_name")); keysMap.insert(valuePair); } // This block puts the child key to the appropriate position in // the vector of child keys. // The map key is a parent key and the map value is its order number. // Order number different than 0 can happen for parent keys that have // multiple child keys. map parKeysMap; for (unsigned int parKeyI = 0; parKeyI < parKeys.size(); ++parKeyI) { unsigned int orderNum = 0; if (!(parKeysMap.find(parKeys[parKeyI]) == parKeysMap.end())) { orderNum = parKeysMap[parKeys[parKeyI]]; } map::value_type valuePair(parKeys[parKeyI], orderNum + 1); parKeysMap.insert(valuePair); pair::iterator, multimap::iterator> range; range = keysMap.equal_range(parKeys[parKeyI]); for (multimap::iterator it = range.first; it != range.second; ++it) { if (static_cast(distance(range.first, it)) == orderNum) { childKeys.push_back((*it).second); } } } // For every parent key if (parKeys.size() != childKeys.size()) cout << "PARENT AND CHILD KEYS DIFFERENT SIZE" << endl; UpdateMap(childrenKeys, currChildCat, childKeys); } // For all combo keys that contain the first parent key item } void ParentChild::UpdateMap( map > >& childrenKeys, const string& childCat, vector& childKeys) { // Search for the parent map > >::iterator pos = childrenKeys.find(childCat); if (pos != childrenKeys.end()) { // Found the child // Search child for the keys in order to avoid duplication if (find((pos->second).begin(), (pos->second).end(), childKeys) == (pos->second).end()) { // These keys do not exist. Add them to the parent. (pos->second).push_back(childKeys); } } else { // Not found. Insert the parent with keys vector > tmp; tmp.push_back(childKeys); map > >::value_type valuePair(childCat, tmp); childrenKeys.insert(valuePair); } } void ParentChild::GetParents(vector >& parParKeys, vector >& comboComboKeys, const string& childCat) { // For every parent with combo keys for (map > >::iterator pos = _parComboKeys.begin(); pos != _parComboKeys.end(); ++pos) { vector >& parKeys = pos->second; // For every combo parent key for (unsigned int parKeysI = 0; parKeysI < parKeys.size(); ++parKeysI) { vector& parKey = parKeys[parKeysI]; // See if it exists in children for (map, vector > > >::iterator pos2 = _relations.begin(); pos2 != _relations.end(); ++pos2) { if (pos2->first != parKey) continue; vector > >& childrenComboKeys = pos2->second; for (unsigned int chComboI = 0; chComboI < childrenComboKeys.size(); ++chComboI) { vector >& childComboKeys = childrenComboKeys[chComboI]; // Find the child category of these childCombo Keys string childCatName; CifString::GetCategoryFromCifItem(childCatName, childComboKeys[0][0]); if (childCatName != childCat) continue; for (unsigned int kI = 0; kI < childComboKeys.size(); ++kI) { parParKeys.push_back(parKey); comboComboKeys.push_back(childComboKeys[kI]); } // WARNIIIIIIIIIIIIIIIIIIINIG // break; } } } } } #ifdef VLAD_IMPLEMENT_LATER void ParentChild::PrintAllParents(vector >& parParKeys, vector >& comboComboKeys, const string& childCat) { // For every parent with combo keys for (map > >::iterator pos = _parComboKeys.begin(); pos != _parComboKeys.end(); ++pos) { vector >& parKeys = pos->second; cout << "Parent: \"" << pos->first << "\"" << endl; // For every combo parent key for (unsigned int parKeysI = 0; parKeysI < parKeys.size(); ++parKeysI) { vector& parKey = parKeys[parKeysI]; count << " Parent key ("; for (unsigned int keyI = 0; keyI < parKey.size(); ++keyI) { cout << parKey[keyI]; if (keyI != (parKey.size() - 1)) cout << ", "; } // See if it exists in children for (map, vector > > >::iterator pos2 = _relations.begin(); pos2 != _relations.end(); ++pos2) { if (pos2->first != parKey) continue; vector > >& childrenComboKeys = pos2->second; vector >& childComboKeys = childrenComboKeys[0]; // Find the child category of these childCombo Keys string childCatName; CifString::GetCategoryFromCifItem(childCatName, childComboKeys[0][0]); if (childCatName != childCat) continue; for (unsigned int kI = 0; kI < childComboKeys.size(); ++kI) { vector& childKey = childComboKeys[kI]; comboComboKeys.push_back(childComboKeys[kI]); } // WARNIIIIIIIIIIIIIIIIIIINIG break; } } } } #endif void ParentChild::GetLinkGroupIdLabel(string& linkGroupIdLabel, const vector& parKeys, const vector& childKeys) { linkGroupIdLabel.clear(); string parCatName; CifString::GetCategoryFromCifItem(parCatName, parKeys[0]); string childCatName; CifString::GetCategoryFromCifItem(childCatName, childKeys[0]); vector searchCol; searchCol.push_back("child_category_id"); searchCol.push_back("child_name"); searchCol.push_back("parent_name"); searchCol.push_back("parent_category_id"); vector searchCol2; searchCol2.push_back("child_category_id"); searchCol2.push_back("link_group_id"); searchCol2.push_back("child_name"); searchCol2.push_back("parent_name"); searchCol2.push_back("parent_category_id"); vector searchVal; searchVal.push_back(childCatName); searchVal.push_back(childKeys[0]); searchVal.push_back(parKeys[0]); searchVal.push_back(parCatName); vector found1; _groupListTableP->Search(found1, searchVal, searchCol); for (unsigned int found1I = 0; found1I < found1.size(); ++found1I) { string currLinkGroupId = (*_groupListTableP)(found1[found1I], "link_group_id"); bool matched = true; for (unsigned int parKeysI = 1; parKeysI < parKeys.size(); ++parKeysI) { vector searchVal2; searchVal2.push_back(childCatName); searchVal2.push_back(currLinkGroupId); searchVal2.push_back(childKeys[parKeysI]); searchVal2.push_back(parKeys[parKeysI]); searchVal2.push_back(parCatName); unsigned int found2 = _groupListTableP->FindFirst(searchVal2, searchCol2); if (found2 == _groupListTableP->GetNumRows()) { matched = false; break; } } if (matched) { // Find the label for this linkGroupId vector searchCol3; searchCol3.push_back("category_id"); searchCol3.push_back("link_group_id"); searchCol3.push_back("parent_category_id"); vector searchVal3; searchVal3.push_back(childCatName); searchVal3.push_back(currLinkGroupId); searchVal3.push_back(parCatName); unsigned int found3 = _groupTableP->FindFirst(searchVal3, searchCol3); if (found3 == _groupTableP->GetNumRows()) { throw runtime_error("CRITICAL ERROR IN: "\ "ParentChild::GetLinkGroupIdLabel"); } linkGroupIdLabel = (*_groupTableP)(found3, "label"); return; } } } bool ParentChild::IsParKeyPresent(const vector& parKey, const string& childCatName) { for (map > >::iterator pos = _parComboKeys.begin(); pos != _parComboKeys.end(); ++pos) { vector >& second = pos->second; for (vector >::iterator pos2 = second.begin(); pos2 != second.end(); ++pos2) { if (*pos2 == parKey) { // Get its children and see if they belong to this child // Search for the parent for (map, vector > > >::iterator pos3 = _relations.begin(); pos3 != _relations.end(); ++pos3) { const vector& pK = pos3->first; if (pK != parKey) continue; vector > >& cccK = pos3->second; for (unsigned int cccI = 0; cccI < cccK.size(); ++cccI) { string cCat; CifString::GetCategoryFromCifItem(cCat, cccK[cccI][0][0]); if (childCatName == cCat) return (true); } } } } } return (false); } bool ParentChild::IsInParentComboKeys(const std::string& itemName) { string catName; CifString::GetCategoryFromCifItem(catName, itemName); const vector >& parComboKeys = GetComboKeys(catName); for (unsigned int keyI = 0; keyI < parComboKeys.size(); ++keyI) { if (GenCont::IsInVector(itemName, parComboKeys[keyI])) { return (true); } } return (false); } bool ParentChild::KeysMatch(const vector& firstKey, const vector& secondKey) { if (firstKey.size() != secondKey.size()) { return (false); } multiset first(firstKey.begin(), firstKey.end()); multiset second(secondKey.begin(), secondKey.end()); if (first != second) { return (false); } return (true); } core-wrapper-v1.005-prod-src/cif-file/obj/0000755007671600274300000000000012231222116020324 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file/.project0000644007671600274300000000405512231222066021231 0ustar vladimirrcsbdev cif-file-v1.0 org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.buildLocation ${workspace_loc:/cif-file-v1.0/Debug} org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.make.core.enableCleanBuild true org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.append_environment true ?name? org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder org.eclipse.cdt.core.ccnature org.eclipse.cdt.managedbuilder.core.ScannerConfigNature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.core.cnature core-wrapper-v1.005-prod-src/cif-file/SConscript0000644007671600274300000000502112231222066021566 0ustar vladimirrcsbdev# # SConscript for cif-file-v1.0 # Created: Aug 16, 2006 - Jdw # Updated: Aug 23, 2006 - Jdw # Add aggregated library.. # Updated: Mar 30, 2011 jdw clone environment # import os.path,glob Import('env') env=env.Clone() # #if (len(env.subst('$MYDEBUG')) > 0): # dict = env.Dictionary() # for k,v in dict.items(): # print k, " = ", str(v) # libName = 'cif-file' libSrcList =['src/CifFile.C', 'src/DicFile.C', 'src/ParentChild.C', 'src/CifParentChild.C', 'src/CifDataInfo.C', 'src/CifExcept.C'] libObjList = [s.replace('.C','.o') for s in libSrcList] libIncList =['include/CifFile.h', 'include/DicFile.h', 'include/ParentChild.h', 'include/CifParentChild.h', 'include/CifDataInfo.h', 'include/CifExcept.h'] # #oPath = os.path.join(env.subst('$MY_OBJ_INSTALL_PATH'),'*.o') #depObjs=glob.glob(oPath) # aggLibName='cif-all' aggObjs = [ 'MmcifToXml.o','XmlWriter.o','XsdWriter.o','PdbMlSchema.o','PdbMlWriter.o', 'CifDataInfo.o','CifExcept.o', 'CifParentChild.o', 'ParentChild.o', 'CifFile.o', 'CifFileUtil.o', 'CifCorrector.o', 'CifFileReadDef.o', 'CifParser.o', 'CifParserBase.o', 'CifScanner.o', 'CifScannerBase.o', 'DICParser.o', 'DICParserBase.o', 'DICScanner.o', 'DICScannerBase.o', 'DicFile.o', 'ISTable.o', 'ITTable.o', 'TTable.o', 'TableFile.o', 'BlockIO.o', 'GenCont.o', 'DataInfo.o', 'RcsbFile.o', 'RcsbPlatform.o', 'CifString.o', 'Serializer.o', 'GenString.o', 'Exceptions.o', # 'ndb_misclib.o', # 'ndb_string_util.o', # 'ndb_sysutil.o', # 'partime.o', 'regcomp.o', 'regerror.o', 'regexec.o', 'regfree.o'] aggObjList = [os.path.join(env.subst('$MY_OBJ_INSTALL_PATH'),o) for o in aggObjs] # myLib=env.Library(libName,libSrcList) # myAggLib=env.Library(aggLibName,aggObjList) # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myAggLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-lib','install-include','install-obj') # # core-wrapper-v1.005-prod-src/cif-file/Makefile0000644007671600274300000000721412231222066021222 0ustar vladimirrcsbdev# # CIF-TABLE-OBJ module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries TABLES_LIB = $(M_LIB_DIR)/tables.a REGEX_LIB = $(M_LIB_DIR)/regex.a ALL_DEP_LIBS = $(TABLES_LIB) $(REGEX_LIB) # Module libraries MOD_LIB = cif-file.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_FILES = CifFile.ext \ DicFile.ext \ ParentChild.ext \ CifParentChild.ext \ CifDataInfo.ext \ CifExcept.ext # Source files. Replace ".ext" with ".C" SRC_FILES = ${BASE_FILES:.ext=.C} # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_FILES:.ext=.h} EXTRA_HEADER_FILES = HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/cif-parser/0000755007671600274300000000000012231222123020125 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-parser/include/0000755007671600274300000000000012231222116021552 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-parser/include/CifParserBase.h0000644007671600274300000001414512231222067024406 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifParserBase.h ** ** \brief Header file for CifParser class. */ #ifndef CIF_PARSER_BASE_H #define CIF_PARSER_BASE_H #include #include #include #include #include "ISTable.h" #include "CifFile.h" #include "CifScannerBase.h" #include "CifParserInt.h" #include "CifFileReadDef.h" #define DATA_TAG "data_" /** ** \class CifParser ** ** \brief Public class that respresents a CIF parser. ** ** This class represents a CIF parser. This class utilizes flex/bison for ** syntax/semantic processing and stores the parsed data (data blocks and ** tables) in a \e CifFile object. */ class CifParser : public CifScanner { public: /** ** Constructs a CIF parser. ** ** \param[in] cifFileP - pointer to the \e CifFile object that the ** CIF parser is to use to store the parsed data ** \param[in] verbose - optional parameter that indicates whether ** parsing logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** ** \return Not applicable ** ** \pre \e cifFileP must not be NULL ** ** \post None ** ** \exception EmptyValueException - if \e cifFileP is NULL */ CifParser(CifFile* cifFileP, bool verbose = false); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ CifParser(CifFile* cifFileP, CifFileReadDef readDef, bool verbose = false); /** ** Parses the CIF file. ** ** \param[in] fileName - relative or absolute name of the CIF file ** that is to be parsed. ** \param[in] parseLogFileName - relative or absolute name of the file ** where parsing log is to be stored. ** \param[out] diagnostics - parsing result. If empty, parsing ** completed with no warnings or errors. If non-empty, there were ** parsing warnings and/or parsing errors. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Parse(const string& fileName, string& diagnostics, const std::string& parseLogFileName = std::string()); /** ** Parses the CIF data in a string. ** ** \param[in] cifString - a string that contains CIF data that is to ** be parsed. ** \param[out] diagnostics - parsing result. If empty, parsing ** completed with no warnings or errors. If non-empty, there were ** parsing warnings and/or parsing errors. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void ParseString(const string& cifString, string& diagnostics); /** ** Destructs a CIF parser by releasing all the used resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ virtual ~CifParser(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Error(const char*); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ void Clear(); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ void Reset(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ int ProcessLoopDeclaration(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ int ProcessItemNameList(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ int ProcessValueList(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ int ProcessItemValuePair(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessAssignments(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessLoop(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemName(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessLsItemValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessUnknownValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessMissingValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessDataBlockName(void); private: CifFile *_fobj; CifFileReadDef _readDef; ISTable *_tbl; int _afterLoop; int _nTablesInBlock; int _curItemNo, _curValueNo, _numDataBlocks, _fieldListAlloc, _curRow; vector _fieldList; string _pBufValue; string _tBufKeyword; string _curCategoryName; string _curDataBlockName; string _prevDataBlockName; void _ComplexWriteTable(); int _err, _warn; }; #endif /* CIF_PARSER_BASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/CifParserInt.h0000644007671600274300000000160212231222067024260 0ustar vladimirrcsbdev/*! ** \file CifParserInt.h ** ** \brief Header file for bison interfacing to CifParser class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #ifndef CIF_PARSER_INT_H #define CIF_PARSER_INT_H #define STOP_PARSING 2 #ifdef __cplusplus extern "C" { #endif void ProcessAssignmentsFromParser(); int ProcessItemValuePairFromParser(); int ProcessLoopDeclarationFromParser(); void ProcessLoopFromParser(); int ProcessItemNameListFromParser(); int ProcessValueListFromParser(); void ProcessItemNameFromParser(); void ProcessItemValueFromParser(); void ProcessLsItemValueFromParser(); void ProcessUnknownValueFromParser(); void ProcessMissingValueFromParser(); void ProcessDataBlockNameFromParser(); void cifparser_error(const char*); #ifdef __cplusplus } #endif extern char* Glob_tBufKeyword; extern char* Glob_pBufValue; extern char* Glob_dataBlockName; #endif /* CIF_PARSER_BASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/CifFileReadDef.h0000644007671600274300000000275612231222067024456 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifFileReadDef.h ** ** \brief Header file for CifFileReadDef class. */ /* PURPOSE: Definitions for selective parsing/reading cif file */ #ifndef CIFFILEREADDEF_H #define CIFFILEREADDEF_H #include #include #include #include #include #include enum type {A, D}; //A-list of accepted categorys/datablocks; D-denied #define INVALID_NUM_CATS -1 /** ** \class CifFileReadDef ** ** \brief Private class that represents a CIF parser controller. */ class CifFileReadDef { private: int _numCatsToRead; int _numReadCats; void SetNumCatsToRead(); protected: std::vector _datablocklist; std::vector _categorylist; type _datablocklisttype; type _categorylisttype; public: CifFileReadDef(std::vector dblist,std::vectorclist,type dbtype = A, type ctype = A); CifFileReadDef(){_numCatsToRead = INVALID_NUM_CATS; _numReadCats = 0;}; ~CifFileReadDef(){}; void SetDataBlockList(std::vector dblist,type dbtype = A); void SetCategoryList(std::vectorclist, type ctype = A); void SetDataBlockListType(type dbtype = A) { _datablocklisttype=dbtype;}; void SetCategoryListType(type ctype = A){_categorylisttype=ctype;}; int AreAllCatsRead(); void IncreaseNumReadCats(); int Category_OK(const std::string& categoryName); int Datablock_OK(const std::string& datablockName); }; #endif core-wrapper-v1.005-prod-src/cif-parser/include/DICScannerBase.h0000644007671600274300000000267712231222067024450 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DICScannerBase.h ** ** \brief Header file for DICScanner class. */ /* PURPOSE: DDL 2.1 compliant CIF file lexer ... */ #ifndef DICSCANNERBASE_H #define DICSCANNERBASE_H /* #if !defined(DDL_FLEX_LEXER_INCLUDED) #undef yyFlexLexer #define yyFlexLexer DDLFlexLexer #include "FlexLexer.h" #endif */ #include #include #include #include #ifndef DEBUG #define DEBUG 0 #endif /** ** \class DICScanner ** ** \brief Private class that represents a dictionary scanner. */ class DICScanner // : public DDLFlexLexer { protected: std::string *_tBuf; int _isText; int _i, _j, _len; protected: std::ofstream log; bool _verbose; void alt_yymore(void); void OpenLog(const std::string& logName, bool verboseLevel); public: int NDBlineNo; int isSave; DICScanner(std::istream *yyin); DICScanner(); void Clear(); void Reset(); int ProcessNone(); void ProcessWhiteSpace(); int ProcessData(); int ProcessItemSaveBegin(); int ProcessCategorySaveBegin(); int ProcessSaveEndScanner(); int ProcessLoopScanner(); void ProcessStop(); int ProcessDot(); int ProcessQuestion(); void ProcessComment(); int ProcessItemNameScanner(); int ProcessUnquotedString(); int ProcessSQuotedString(); int ProcessDQuotedString(); int ProcessEof(); virtual int yylex(); virtual ~DICScanner() {Reset();}; }; #endif core-wrapper-v1.005-prod-src/cif-parser/include/DICScannerInt.h0000644007671600274300000000162012231222067024313 0ustar vladimirrcsbdev/*! ** \file DICScannerInt.h ** ** \brief Header file for flex interfacing to DICScanner class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #ifndef DIC_SCANNER_INT_H #define DIC_SCANNER_INT_H #ifdef __cplusplus extern "C" { #endif int ProcessNoneFromDICScanner(); void ProcessWhiteSpaceFromDICScanner(); int ProcessDataFromDICScanner(); int ProcessItemSaveBeginFromDICScanner(); int ProcessCategorySaveBeginFromDICScanner(); int ProcessSaveEndFromDICScanner(); int ProcessLoopFromDICScanner(); void ProcessStopFromDICScanner(); int ProcessDotFromDICScanner(); int ProcessQuestionFromDICScanner(); void ProcessCommentFromDICScanner(); int ProcessItemNameFromDICScanner(); int ProcessUnquotedStringFromDICScanner(); int ProcessSQuotedStringFromDICScanner(); int ProcessDQuotedStringFromDICScanner(); int ProcessEofFromDICScanner(); #ifdef __cplusplus } #endif #endif /* DIC_SCANNER_BASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/CifScannerBase.h0000644007671600274300000000255612231222067024546 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifScannerBase.h ** ** \brief Header file for CifScanner class. */ /* PURPOSE: DDL 2.1 compliant CIF file lexer ... */ #ifndef CIFSCANNERBASE_H #define CIFSCANNERBASE_H /* #if !defined(FLEX_LEXER_INCLUDED) #undef yyFlexLexer #define yyFlexLexer CifFlexLexer #include "FlexLexer.h" #endif */ #include #include #include #include #ifndef DEBUG #define DEBUG 0 #endif /** ** \class CifScanner ** ** \brief Private class that represents a CIF scanner. */ class CifScanner // : public CifFlexLexer { protected: std::string *_tBuf; int _isText; int _i, _j, _len; protected: std::ofstream log; std::string errorLog; bool _verbose; void alt_yymore(void); void OpenLog(const std::string& logName, bool verboseLevel); public: int NDBlineNo; CifScanner(std::istream *yyin); CifScanner(); int ProcessNone(); void ProcessWhiteSpace(); int ProcessData(); int ProcessLoopScanner(); void ProcessStop(); int ProcessDot(); int ProcessQuestion(); void ProcessComment(); int ProcessUnderscore(); int ProcessBadStrings(); int ProcessSQuotedStrings(); int ProcessDQuotedStrings(); int ProcessEof(); void Clear(); void Reset(); virtual int yylex(); virtual ~CifScanner() {Reset();}; }; #endif /* CIFSCANNERBASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/CifScannerInt.h0000644007671600274300000000135612231222067024423 0ustar vladimirrcsbdev/*! ** \file CifScannerInt.h ** ** \brief Header file for flex interfacing to CifScanner class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #ifndef CIF_SCANNER_INT_H #define CIF_SCANNER_INT_H #ifdef __cplusplus extern "C" { #endif int ProcessNoneFromScanner(); void ProcessWhiteSpaceFromScanner(); int ProcessDataFromScanner(); int ProcessLoopFromScanner(); void ProcessStopFromScanner(); int ProcessDotFromScanner(); int ProcessQuestionFromScanner(); void ProcessCommentFromScanner(); int ProcessUnderscoreFromScanner(); int ProcessBadStringsFromScanner(); int ProcessSQuotedStringsFromScanner(); int ProcessDQuotedStringsFromScanner(); int ProcessEofFromScanner(); #ifdef __cplusplus } #endif #endif /* CIF_SCANNER_BASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/DICParserBase.h0000644007671600274300000001543312231222067024305 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DICParserBase.h ** ** \brief Header file for DIC Parser class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #ifndef DIC_PARSER_BASE_H #define DIC_PARSER_BASE_H #include #include #include #include #include #include "DICScannerBase.h" #include "DICParserInt.h" #include "CifFileReadDef.h" #include "ISTable.h" #include "DicFile.h" /** ** \class DICParser ** ** \brief Public class that respresents a dictionary parser. ** ** This class represents a dictionary parser. This class utilizes flex/bison ** for syntax/semantic processing and stores the parsed data (dictionary ** blocks and tables) in a \e DicFile object. */ class DICParser : public DICScanner { public: /** ** Constructs a dictionary parser. ** ** \param[in] dicFileP - pointer to the \e DicFile object that the ** dictionary parser is to use to store the parsed data ** \param[in] ddlFileP - pointer to the \e CifFile object that holds ** the DDL for the dictionary ** \param[in] verbose - optional parameter that indicates whether ** parsing logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** ** \return Not applicable ** ** \pre \e dicFileP must not be NULL ** \pre \e ddlFileP must not be NULL ** ** \post None ** ** \exception EmptyValueException - if \e dicFileP is NULL ** \exception EmptyValueException - if \e ddlFileP is NULL */ DICParser(DicFile* dicFileP, CifFile* ddlFileP, bool verbose = false); /** ** Parses a dictionary file. ** ** \param[in] fileName - relative or absolute name of the dictionary ** file that is to be parsed. ** \param[out] diagnostics - parsing result. If empty, parsing ** completed with no warnings or errors. If non-empty, there were ** parsing warnings and/or parsing errors. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Parse(const string& fileName, string& diagnostics); /** ** Destructs a dictionary parser by releasing all the used resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ virtual ~DICParser(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Error(const char*); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ void Clear(); /** ** Method, not currently part of users public API, and will soon be ** re-examined. */ void Reset(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessAssignments(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessOneAssignment(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemNameListLoop(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemNameListName(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessValueListItem(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemName(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessLoop(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessItemValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessLsItemValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessUnknownValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessMissingValue(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessSaveBegin(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessSaveEnd(void); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void ProcessDataBlockName(void); private: DicFile *_fobj; ISTable *_tbl; int _afterLoop; CifFile *_saveobj; ISTable *_savetbl; ISTable *_prevtbl; ISTable * format; ISTable * cattbl; ISTable * itemtbl; CifFile *ddl; vector listcat, listitem; vector listitem2; int _nTablesInBlock; int _curItemNo, _curValueNo, _numDataBlocks, _fieldListAlloc, _curRow; vector _fieldList; string _pBufValue; string _tBufKeyword; string _curCategoryName; string _curDataBlockName; string _prevDataBlockName; int _nTablesInBlockSave; int _curItemNoSave, _curValueNoSave; int _fieldListAllocSave; int _curRowSave; vector _fieldListSave; string _curCategoryNameSave; string _curDataBlockNameSave; string _prevDataBlockNameSave; string _tmpDataBlockNameSave; string errorLog; std::set _saveFrames; void ProcessLoopDeclaration(void); void ProcessItemNameList(void); void ProcessValueList(void); void ProcessItemValuePair(void); void ProcessLoopDeclarationSave(void); void ProcessItemNameListSave(void); void ProcessValueListSave(void); void ProcessItemValuePairSave(void); void CheckDDL(void); void AfterParseProcessing(); void InsertImplicitOrdinalItems(); }; #endif /* DIC_PARSER_BASE_H */ core-wrapper-v1.005-prod-src/cif-parser/include/DICParserInt.h0000644007671600274300000000201012231222067024150 0ustar vladimirrcsbdev/*! ** \file DICParserInt.h ** ** \brief Header file for bison interfacing to DICParser class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #ifndef DIC_PARSER_INT_H #define DIC_PARSER_INT_H /* #include */ #ifdef __cplusplus extern "C" { #endif void ProcessAssignmentsFromDICParser(); void ProcessOneAssignmentFromDICParser(); void ProcessItemNameListLoopFromDICParser(); void ProcessItemNameListNameFromDICParser(); void ProcessValueListFromDICParser(); void ProcessItemNameFromDICParser(); void ProcessLoopFromDICParser(); void ProcessItemValueFromDICParser(); void ProcessLsItemValueFromDICParser(); void ProcessUnknownValueFromDICParser(); void ProcessMissingValueFromDICParser(); void ProcessSaveBeginFromDICParser(); void ProcessSaveEndFromDICParser(); void ProcessDataBlockNameFromDICParser(); void dicparser_error(const char*); #ifdef __cplusplus } #endif extern char* Glob_tBufKeywordSaveDIC; extern char* Glob_pBufValueDIC; extern char* Glob_dataBlockNameDIC; #endif /* DIC_PARSER_INT_H */ core-wrapper-v1.005-prod-src/cif-parser/lib/0000755007671600274300000000000012231222116020675 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-parser/src/0000755007671600274300000000000012231222116020716 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-parser/src/DICParser.y0000644007671600274300000000451012231222070022663 0ustar vladimirrcsbdev%{ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #include #include #include #define LVAL yylval #include "DICParserInt.h" extern int dicparser_lex(); extern void dicparser_error(const char*); %} %union { char *cBuf; } %token ITEMNAME_DIC %token ITEMVALUE_DIC %token LSITEMVALUE_DIC %token LOOP_DIC %token DATABLOCK_DIC %token UNKNOWN_DIC %token MISSING_DIC %token SAVE_BEGIN_DIC %token SAVE_END_DIC %type ItemName ItemValue %% Datablocks : Sections /* Assignments */ | Datablocks Datablock /* | Datablocks error Datablock {yyclearin;} */ ; Datablock : DatablockName Sections; Sections: | Sections Section ; Section: Assignment {} | SaveBegin Assignments SaveEnd {} ; Assignments: /* empty */ | Assignments error Assignment { /* yyclearin; */} | Assignments Assignment { ProcessAssignmentsFromDICParser(); } ; Assignment: ItemName ItemValue /* instance of a non-looped item name value pair */ { ProcessOneAssignmentFromDICParser(); } | ItemNameList ValueList ; ItemNameList: Loop ItemName /* the beginning of a loop_ */ { ProcessItemNameListLoopFromDICParser(); } | ItemNameList ItemName { ProcessItemNameListNameFromDICParser(); } ; ValueList: ItemValue { ProcessValueListFromDICParser(); } | ValueList ItemValue { ProcessValueListFromDICParser(); } ; ItemName : ITEMNAME_DIC { Glob_tBufKeywordSaveDIC = $1; ProcessItemNameFromDICParser(); } ; Loop : LOOP_DIC { ProcessLoopFromDICParser(); } ; ItemValue: ITEMVALUE_DIC { Glob_pBufValueDIC = $1; ProcessItemValueFromDICParser(); } | LSITEMVALUE_DIC { Glob_pBufValueDIC = $1; ProcessLsItemValueFromDICParser(); } | UNKNOWN_DIC { ProcessUnknownValueFromDICParser(); } | MISSING_DIC { ProcessMissingValueFromDICParser(); } ; SaveBegin: SAVE_BEGIN_DIC { Glob_dataBlockNameDIC = $1; ProcessSaveBeginFromDICParser(); } ; SaveEnd: SAVE_END_DIC { Glob_pBufValueDIC = $1; ProcessSaveEndFromDICParser(); } ; DatablockName: DATABLOCK_DIC { Glob_dataBlockNameDIC = $1; ProcessDataBlockNameFromDICParser(); } ; %% core-wrapper-v1.005-prod-src/cif-parser/src/DICScanner.l0000644007671600274300000000565112231222070023012 0ustar vladimirrcsbdev%{ /* PURPOSE: DDL 2.1 compliant DIC file lexer ... */ #include #include #include #include "DICParser.h" #include "DICScannerInt.h" /* #undef YY_DECL #define YY_DECL int DICParser::yylex() #undef DIC_FLEX_LEXER_INCLUDED #define DIC_FLEX_LEXER_INCLUDED #include "DICParser.h" #include "DICScanner.h" */ %} /* %option noyywrap c++ yyclass="DICScanner" prefix="DIC" */ %option noinput %option nounput %% ^;[^\n]*[\n] { int ret; ret = ProcessNoneFromDICScanner(); if (ret == LSITEMVALUE_DIC) return ret; } [\t \n]+ { /* white space */ ProcessWhiteSpaceFromDICScanner(); } [Dd][Aa][Tt][Aa][_][^\n\t ]* { /* data_ */ int ret; ret = ProcessDataFromDICScanner(); if (ret == DATABLOCK_DIC) return ret; } [Ss][Aa][Vv][Ee][_][_][^\n\t ]+ { /*Save frame begins */ int ret; ret = ProcessItemSaveBeginFromDICScanner(); if (ret == SAVE_BEGIN_DIC) return ret; } [Ss][Aa][Vv][Ee][_][^\n\t ]+ { /*Save frame begins */ int ret; ret = ProcessCategorySaveBeginFromDICScanner(); if (ret == SAVE_BEGIN_DIC) return ret; } [Ss][Aa][Vv][Ee][_] { /*Save frame ends */ int ret; ret = ProcessSaveEndFromDICScanner(); if (ret == SAVE_END_DIC) return ret; } [Ll][Oo][Oo][Pp][_] { /* loop_ */ int ret; ret = ProcessLoopFromDICScanner(); if (ret == LOOP_DIC) return ret; } [Ss][Tt][Oo][Pp][_] { /* stop_ */ ProcessStopFromDICScanner(); } [.] { /* Unknown */ int ret; ret = ProcessDotFromDICScanner(); if (ret == UNKNOWN_DIC) return ret; } [?] { /* Missing */ int ret; ret = ProcessQuestionFromDICScanner(); if (ret == MISSING_DIC) return ret; } [#][^\n]* { /* COMMENT */ ProcessCommentFromDICScanner(); } [_][^\n \t]+ { /* Item names start with _ end with spaces*/ int ret; ret = ProcessItemNameFromDICScanner(); if (ret == ITEMNAME_DIC) return ret; } [^\n \t]+ { /* unquoted or mixed quote strings strings */ int ret; ret = ProcessUnquotedStringFromDICScanner(); if (ret == ITEMVALUE_DIC) return ret; } [\'](.)*[\'][ \t\n] { /* Single Quoted Strings */ int ret; ret = ProcessSQuotedStringFromDICScanner(); if (ret == ITEMVALUE_DIC) return ret; } [\"](.)*[\"][ \t\n] { /* Double Quoted Strings */ int ret; ret = ProcessDQuotedStringFromDICScanner(); if (ret == ITEMVALUE_DIC) return ret; } <> { return (ProcessEofFromDICScanner()); } %% void dic_yy_less(int i) { yyless(i); } int yywrap(void) { return (1); } core-wrapper-v1.005-prod-src/cif-parser/src/CifParser.y0000644007671600274300000000423612231222070022772 0ustar vladimirrcsbdev%{ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #include #include #include #define LVAL yylval #include "CifParserInt.h" /* #include "CifParserBase.h" */ /* #include "CifScanner.h" */ /* #include "CifFileObj.h" */ extern int cifparser_lex(); %} %union { char *cBuf; } %token ITEMNAME_CIF %token ITEMVALUE_CIF %token LSITEMVALUE_CIF %token LOOP_CIF %token DATABLOCK_CIF %token UNKNOWN_CIF %token MISSING_CIF %type ItemName ItemValue %% Datablocks : Assignments | Datablocks Datablock ; Datablock : DatablockName Assignments ; Assignments: /* empty */ | Assignments error Assignment | Assignments Assignment { ProcessAssignmentsFromParser(); } ; Assignment: ItemName ItemValue /* instance of a non-looped item name value pair */ { int ret; ret = ProcessItemValuePairFromParser(); if (ret == STOP_PARSING) { YYABORT; } } | ItemNameList ValueList ; ItemNameList: Loop ItemName /* the beginning of a loop_ */ { int ret; ret = ProcessLoopDeclarationFromParser(); if (ret == STOP_PARSING) { YYABORT; } } | ItemNameList ItemName { int ret; ret = ProcessItemNameListFromParser(); if (ret == STOP_PARSING) { YYABORT; } } ; ValueList: ItemValue { int ret; ret = ProcessValueListFromParser(); if (ret == STOP_PARSING) { YYABORT; } } | ValueList ItemValue { int ret; ret = ProcessValueListFromParser(); if (ret == STOP_PARSING) { YYABORT; } } ; ItemName : ITEMNAME_CIF { Glob_tBufKeyword = $1; ProcessItemNameFromParser(); } ; Loop : LOOP_CIF { ProcessLoopFromParser(); } ; ItemValue: ITEMVALUE_CIF { Glob_pBufValue = $1; ProcessItemValueFromParser(); } | LSITEMVALUE_CIF { Glob_pBufValue = $1; ProcessLsItemValueFromParser(); } | UNKNOWN_CIF { ProcessUnknownValueFromParser(); } | MISSING_CIF { ProcessMissingValueFromParser(); } ; DatablockName: DATABLOCK_CIF { Glob_dataBlockName = $1; ProcessDataBlockNameFromParser(); } ; %% core-wrapper-v1.005-prod-src/cif-parser/src/CifScanner.l0000644007671600274300000000463312231222070023113 0ustar vladimirrcsbdev%{ /* PURPOSE: DDL 2.1 compliant CIF file lexer ... */ #include #include #include #include "CifScannerInt.h" #include "CifParser.h" /* #undef YY_DECL #define YY_DECL int CifParser::yylex() #undef FLEX_LEXER_INCLUDED #define FLEX_LEXER_INCLUDED #include "CifParser.h" #include "CifScanner.h" */ %} /* %option noyywrap c++ yyclass="CifScanner" prefix="Cif" */ %option noinput %option nounput CR \r LF \n EOL (({CR}{LF})|{LF}) %% ^;[^\n\r]*{EOL} { int ret; ret = ProcessNoneFromScanner(); if (ret == LSITEMVALUE_CIF) return ret; } ([ \t]|{EOL})+ { /* white space */ ProcessWhiteSpaceFromScanner(); } [Dd][Aa][Tt][Aa][_][^\n\r\t ]* { /* data_ */ int ret; ret = ProcessDataFromScanner(); if (ret == DATABLOCK_CIF) return ret; } [Ll][Oo][Oo][Pp][_] { /* loop_ */ int ret; ret = ProcessLoopFromScanner(); if (ret == LOOP_CIF) return ret; } [Ss][Tt][Oo][Pp][_] { /* stop_ */ ProcessStopFromScanner(); } [.] { /* Unknown */ int ret; ret = ProcessDotFromScanner(); if (ret == UNKNOWN_CIF) return ret; } [?] { /* Missing */ int ret; ret = ProcessQuestionFromScanner(); if (ret == MISSING_CIF) return ret; } [#][^\n\r]* { /* COMMENT */ ProcessCommentFromScanner(); } [_][^\n\r \t]+ { /* Item names start with _ end with spaces*/ int ret; ret = ProcessUnderscoreFromScanner(); if (ret == ITEMNAME_CIF) return ret; } [^\n\r \t]+ { /* unquoted or mixed quote strings strings */ int ret; ret = ProcessBadStringsFromScanner(); if (ret == ITEMVALUE_CIF) return ret; } [\'](.)*[\']([ \t]|{EOL}) { /* Single Quoted Strings */ int ret; ret = ProcessSQuotedStringsFromScanner(); if (ret == ITEMVALUE_CIF) return ret; } [\"](.)*[\"]([ \t]|{EOL}) { /* Double Quoted Strings */ int ret; ret = ProcessDQuotedStringsFromScanner(); if (ret == ITEMVALUE_CIF) return ret; } <> { return (ProcessEofFromScanner()); } %% void cif_yy_less(int i) { yyless(i); } int yywrap(void) { return (1); } core-wrapper-v1.005-prod-src/cif-parser/src/DICScannerBase.C0000644007671600274300000002402212231222070023525 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DICScannerBase.C ** ** \brief Implementation file for DICScanner class. */ /* PURPOSE: DDL 2.1 compliant CIF file lexer ... */ #include #include #include #include "DICScannerBase.h" #include "DICScannerInt.h" #include "DICParserBase.h" #include "DICParser.h" extern int dicparser_leng; extern char* dicparser_text; extern YYSTYPE dicparser_lval; extern FILE* dicparser_in; #define yyleng dicparser_leng #define yytext dicparser_text #define yylval dicparser_lval #define yyin dicparser_in extern "C" void dic_yy_less(int i); extern DICParser* DICParserP; #if 0 int yywrap(void) { return(1); } #endif using std::ios; using std::endl; DICScanner::DICScanner() { Clear(); _verbose=false; // VLAD: WATCH HERE _tBuf = new string; _tBuf->clear(); if (_verbose) log << "Default constructor called" << endl; } void DICScanner::OpenLog(const string& logName, bool verboseLevel) { _verbose = verboseLevel; // if (_verbose && logName) log.open(logName,ios::out|ios::trunc); if (!logName.empty()) log.open(logName.c_str(),ios::out|ios::trunc); } /* DICScanner::DICScanner(istream *in) { Clear(); _verbose=false; // VLAD: WATCH HERE _tBuf = new string(1025,512); _tBuf->Clear(); yyin=in; if (_verbose) log << "DICScanner::DICScanner(istream *in, int verbose) constructor called" << endl; } */ void DICScanner::Clear(void) { //if (_tBuf) delete _tBuf; _tBuf=NULL; _isText = false; NDBlineNo=1; } void DICScanner::Reset(void) { if (_tBuf) delete _tBuf; _tBuf=NULL; Clear(); } int DICScanner::yylex() { return(0); } int DICScanner::ProcessNone() { #if DEBUG log << "LS0: line "<< NDBlineNo << " length " << yyleng << " yytext=" << yytext << endl; #endif NDBlineNo++; if (_isText == true) { /* end of text value */ for (_i=yyleng-1; _i >= 0; _i--) { if ( yytext[_i] == ' ' || yytext[_i] == '\t' || yytext[_i] == '\n') { yytext[_i]='\0'; } else if ( yytext[_i] == ';') { yytext[_i]='\0'; break; } else break; } (*_tBuf)+=yytext; // _tBuf->InsertAt(strlen(_tBuf->Text())-1,"\0"); _tBuf->erase(strlen(_tBuf->c_str())-1,1); //printf("%d \n",strlen(_tBuf->Text()),_tBuf->Text()); //cout<Text()); //_tBuf->Print(); //cout<c_str(); _isText = false; #if DEBUG log << "LS1: String[" << strlen(yylval.cBuf) << "] " << yylval.cBuf << endl; #endif return(LSITEMVALUE_DIC); } else { /* text value begins */ _isText = true; for (_i=0; _i < yyleng; _i++) { if (yytext[_i] == ';') { break; } } _tBuf->clear(); (*_tBuf) += &yytext[_i+1]; } return(0); } void DICScanner::ProcessWhiteSpace() { for (_i=0; _i < yyleng; _i++) if (yytext[_i] == '\n') NDBlineNo++; if (_isText) (*_tBuf) += yytext; /* if (_isText) (*_tBuf) += yytext; else { for (_i=0; _i < yyleng; _i++) if (yytext[_i] == '\n') NDBlineNo++; }*/ } int DICScanner::ProcessData() { if (_isText) (*_tBuf) += yytext; else { yylval.cBuf=yytext; return (DATABLOCK_DIC); } return(0); } int DICScanner::ProcessItemSaveBegin() { if (_isText) (*_tBuf) += yytext; else { #if DEBUG log<< "SF: line "<= 0; _i--) { if ( yytext[_i] == '\'' || yytext[_i] == '\"') { yytext[_i]='\0'; break; } else break; } for (_i=0; _i < yyleng; _i++) { if (yytext[_i] == '\'' || yytext[_i] == '\"') { _j++; break; } else break; } */ yylval.cBuf=&yytext[_j]; #if DEBUG log << "UQ: String " << yylval.cBuf << endl; #endif #ifdef REPORT_EMBEDDED_QUOTES unsigned int cBufLen = strlen(yylval.cBuf); for (unsigned int i = 0; i < cBufLen; ++i) { if ((yylval.cBuf[i] == '\'') || (yylval.cBuf[i] == '\"')) { log << "ERROR - Invalid character at line " << String::IntToString(NDBlineNo) << " in CIF value " << yylval.cBuf << endl; } } #endif // REPORT_EMBEDDED_QUOTES return(ITEMVALUE_DIC); } else { /* ** The string is part of a multiline CIF value. It is processed as is. */ #if DEBUG log << "UQx: String " << yytext<< endl; #endif (*_tBuf) += yytext; } return(0); } int DICScanner::ProcessSQuotedString() { char * p; if (!_isText) { p=yytext; p++; while ((p=strchr(p,'\''))) { p++; if ( p[0] == ' ' || p[0] == '\t' || p[0] == '\n') { _i=yyleng-strlen(p); dic_yy_less(_i); p=&yytext[yyleng]; } } yylval.cBuf=&yytext[1]; yylval.cBuf[_i-2]='\0'; #if DEBUG // ndb_log_message_text(NDB_MSG_DEBUG,"SQ String:%s",cifp_lval.TempBuffer); #endif return(ITEMVALUE_DIC); } else { if (yytext[yyleng-1] == '\n') dic_yy_less(yyleng-1); (*_tBuf) += yytext; } return(0); } int DICScanner::ProcessDQuotedString() { char * p; if (!_isText) { p=yytext; p++; while ((p=strchr(p,'\"'))) { p++; if ( p[0] == ' ' || p[0] == '\t' || p[0] == '\n') { _i=yyleng-strlen(p); dic_yy_less(_i); p=&yytext[yyleng]; } } yylval.cBuf=&yytext[1]; yylval.cBuf[_i-2]='\0'; #if DEBUG // ndb_log_message_text(NDB_MSG_DEBUG,"SQ String:%s",cifp_lval.TempBuffer); #endif return(ITEMVALUE_DIC); } else { if (yytext[yyleng-1] == '\n') dic_yy_less(yyleng-1); (*_tBuf) += yytext; } return(0); } int DICScanner::ProcessEof() { if (_isText == true) { _isText=false; log<<"String is not not finish at line "<ProcessNone()); } void ProcessWhiteSpaceFromDICScanner() { DICParserP->ProcessWhiteSpace(); } int ProcessDataFromDICScanner() { return (DICParserP->ProcessData()); } int ProcessItemSaveBeginFromDICScanner() { return (DICParserP->ProcessItemSaveBegin()); } int ProcessCategorySaveBeginFromDICScanner() { return (DICParserP->ProcessCategorySaveBegin()); } int ProcessSaveEndFromDICScanner() { return (DICParserP->ProcessSaveEndScanner()); } int ProcessLoopFromDICScanner() { return (DICParserP->ProcessLoopScanner()); } void ProcessStopFromDICScanner() { DICParserP->ProcessStop(); } int ProcessDotFromDICScanner() { return (DICParserP->ProcessDot()); } int ProcessQuestionFromDICScanner() { return (DICParserP->ProcessQuestion()); } void ProcessCommentFromDICScanner() { DICParserP->ProcessComment(); } int ProcessItemNameFromDICScanner() { return (DICParserP->ProcessItemNameScanner()); } int ProcessUnquotedStringFromDICScanner() { return (DICParserP->ProcessUnquotedString()); } int ProcessSQuotedStringFromDICScanner() { return (DICParserP->ProcessSQuotedString()); } int ProcessDQuotedStringFromDICScanner() { return (DICParserP->ProcessDQuotedString()); } int ProcessEofFromDICScanner() { return (DICParserP->ProcessEof()); } core-wrapper-v1.005-prod-src/cif-parser/src/CifScannerBase.C0000644007671600274300000002230012231222070023624 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifScannerBase.C ** ** \brief Implementation file for CifScanner class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #include #include #include #include "CifScannerBase.h" #include "CifScannerInt.h" #include "CifParserBase.h" #include "CifParser.h" extern int cifparser_leng; extern char* cifparser_text; extern YYSTYPE cifparser_lval; extern FILE* cifparser_in; #define yyleng cifparser_leng #define yytext cifparser_text #define yylval cifparser_lval #define yyin cifparser_in extern "C" void cif_yy_less(int i); extern CifParser* CifParserP; using std::ios; using std::endl; CifScanner::CifScanner() { Clear(); _verbose=false; // VLAD: WATCH HERE _tBuf = new string; _tBuf->clear(); if (_verbose) log << "Default constructor called" << endl; } void CifScanner::OpenLog(const string& logName, bool verboseLevel) { _verbose = verboseLevel; if (!logName.empty()) log.open(logName.c_str(),ios::out|ios::trunc); } /* CifScanner::CifScanner(istream *in) { Clear(); _verbose=false; _tBuf = new CifString(1025,512); _tBuf->Clear(); yyin=in; if (_verbose) log << "CifScanner::CifScanner(istream *in, int verbose) constructor called" << endl; } */ void CifScanner::Clear(void) { _tBuf=NULL; _isText = false; errorLog.clear(); NDBlineNo=1; } void CifScanner::Reset(void) { if (_tBuf) delete _tBuf; _tBuf=NULL; Clear(); } int CifScanner::yylex() { return(0); } int CifScanner::ProcessNone() { #if DEBUG log << "LS0: line "<< NDBlineNo << " length " << yyleng << " yytext=" << yytext << endl; #endif NDBlineNo++; if (_isText == true) { /* end of text value */ #ifdef VLAD_DEBUG cout << "DEBUG - In CifScanner::ProcessNone() - end of multi-line text \"" << yytext << "\"" << endl; #endif // Check if the first character is semicolon followed by a // non-newline. This is considered invalid. if ((yyleng > 1) && ((yytext[0] == ';') && (yytext[1] != '\n'))) { log << "ERROR - Invalid syntax. Improperly placed semicolon in line " << NDBlineNo - 1 << endl; errorLog += "ERROR - Invalid syntax. Improperly placed semicolon in line "; errorLog += String::IntToString(NDBlineNo - 1); errorLog += '\n'; } for (_i=yyleng-1; _i >= 0; _i--) { if ( yytext[_i] == ' ' || yytext[_i] == '\t' || yytext[_i] == '\n' || yytext[_i] == '\r') { yytext[_i]='\0'; } else if ( yytext[_i] == ';') { yytext[_i]='\0'; break; } else break; } (*_tBuf)+=yytext; _tBuf->erase(strlen(_tBuf->c_str())-1,1); yylval.cBuf=(char*)_tBuf->c_str(); _isText = false; #if DEBUG log << "LS1: String[" << strlen(yylval.cBuf) << "] " << yylval.cBuf << endl; #endif return(LSITEMVALUE_CIF); } else { /* text value begins */ #ifdef VLAD_DEBUG cout << "DEBUG - In CifScanner::ProcessNone() - begin of multi-line text \"" << yytext << "\"" << endl; #endif _isText = true; for (_i=0; _i < yyleng; _i++) { if (yytext[_i] == ';') { break; } } _tBuf->clear(); string tmpP; for (unsigned int tmpI = 0; tmpI < strlen(&yytext[_i+1]); tmpI++) { if (yytext[_i+1+tmpI] != '\r') { tmpP.push_back(yytext[_i+1+tmpI]); } } (*_tBuf) += tmpP; } return (0); } void CifScanner::ProcessWhiteSpace() { for (_i=0; _i < yyleng; _i++) if (yytext[_i] == '\n') NDBlineNo++; if (_isText) (*_tBuf) += yytext; } int CifScanner::ProcessData() { if (_isText) (*_tBuf) += yytext; else { yylval.cBuf=yytext; return (DATABLOCK_CIF); } return (0); } int CifScanner::ProcessLoopScanner() { if (_isText) (*_tBuf) += yytext; else return (LOOP_CIF); return (0); } void CifScanner::ProcessStop() { if (_isText) (*_tBuf) += yytext; } int CifScanner::ProcessDot() { if (_isText) (*_tBuf) += yytext; else return (UNKNOWN_CIF); return (0); } int CifScanner::ProcessQuestion() { if (_isText) (*_tBuf) += yytext; else return (MISSING_CIF); return (0); } void CifScanner::ProcessComment() { if (_isText) (*_tBuf) += yytext; } int CifScanner::ProcessUnderscore() { if (_isText) { (*_tBuf) += yytext; } else { /* If the beginning of text is in buffer yytext */ for (_i=0; _iProcessNone()); } void ProcessWhiteSpaceFromScanner() { CifParserP->ProcessWhiteSpace(); } int ProcessDataFromScanner() { return (CifParserP->ProcessData()); } int ProcessLoopFromScanner() { return (CifParserP->ProcessLoopScanner()); } void ProcessStopFromScanner() { CifParserP->ProcessStop(); } int ProcessDotFromScanner() { return (CifParserP->ProcessDot()); } int ProcessQuestionFromScanner() { return (CifParserP->ProcessQuestion()); } void ProcessCommentFromScanner() { CifParserP->ProcessComment(); } int ProcessUnderscoreFromScanner() { return (CifParserP->ProcessUnderscore()); } int ProcessBadStringsFromScanner() { return (CifParserP->ProcessBadStrings()); } int ProcessSQuotedStringsFromScanner() { return (CifParserP->ProcessSQuotedStrings()); } int ProcessDQuotedStringsFromScanner() { return (CifParserP->ProcessDQuotedStrings()); } int ProcessEofFromScanner() { return (CifParserP->ProcessEof()); } core-wrapper-v1.005-prod-src/cif-parser/src/DICParserBase.C0000644007671600274300000011145012231222070023372 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DICParserBase.C ** ** \brief Implementation file for DICParser class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #include #include #include #include #include #include "Exceptions.h" #include "GenString.h" #include "RcsbFile.h" #include "CifString.h" #include "DICScannerBase.h" #include "DICParserInt.h" #include "DICParserBase.h" extern FILE* dicparser_in; extern "C" { int dicparser_parse(); void dicparser_restart(FILE*); } char* Glob_tBufKeywordSaveDIC; char* Glob_pBufValueDIC; char* Glob_dataBlockNameDIC; DICParser* DICParserP = NULL; using std::exception; using std::endl; #ifdef VLAD_DEBUG using std::cout; #endif DICParser::DICParser(DicFile* fo, CifFile* ddl_in, bool verbose) { if (DICParserP != NULL) { // Attempting to create a new parser, during the lifetime of // an existing parser. throw AlreadyExistsException("Cannot create a new parser, since "\ "one already exists.", "DICParser::DICParser"); } Clear(); if (fo != NULL) _fobj = fo; else throw EmptyValueException("fo is a NULL pointer", "DICParser::DICParser"); if (ddl_in != NULL) ddl = ddl_in; else throw EmptyValueException("ddl_in is a NULL pointer", "DICParser::DICParser"); _verbose=verbose; format=fo->GetFormatTable(); errorLog.clear(); listcat.clear(); listcat.push_back("id"); string BlockName; BlockName = ddl->GetFirstBlockName(); Block& block = ddl->GetBlock(BlockName); cattbl = block.GetTablePtr("category"); const vector& cattblCols = cattbl->GetColumnNames(); cattbl->SetFlags(cattblCols[0], ISTable::DT_STRING | ISTable::CASE_INSENSE); cattbl->SetFlags(cattblCols[1], ISTable::DT_STRING | ISTable::CASE_INSENSE); cattbl->SetFlags(cattblCols[2], ISTable::DT_STRING | ISTable::CASE_INSENSE); cattbl->CreateIndex("index0",listcat); listitem.clear(); listitem.push_back("category_id"); listitem.push_back("name"); BlockName = ddl->GetFirstBlockName(); itemtbl = block.GetTablePtr("item"); itemtbl->CreateIndex("index0",listitem); listitem2.clear(); listitem2.push_back("category_id"); listitem2.push_back("mandatory_code"); itemtbl->CreateIndex("index2",listitem2); DICParserP = this; } void DICParser::Parse(const string& fileName, string& diagnostics) { diagnostics.clear(); FILE* dicIn; if ((dicIn = fopen(fileName.c_str(), "r")) == NULL ) { diagnostics = "Unable to open file."; throw NotFoundException("File \"" + fileName + "\" cannot be opened", "DICParser::Parse"); } string logFileName; RcsbFile::RelativeFileName(logFileName, fileName); logFileName += "-parser.log"; OpenLog(logFileName, _verbose); dicparser_in = dicIn; dicparser_restart(dicparser_in); int ret = dicparser_parse(); if (ret != 0) { int b = 0; b++; } fclose(dicIn); AfterParseProcessing(); if (RcsbFile::IsEmpty(log)) { log.close(); RcsbFile::Delete(logFileName); } else { log.close(); } if (this->errorLog.size() > 0) { diagnostics = this->errorLog; } } void dicparser_error(const char *s) { DICParserP->Error(s); } DICParser::~DICParser() { Reset(); DICParserP = NULL; } void DICParser::Error(const char *s) /* * Purpose: yyerror() Print errors in DICScanner log. */ { errorLog += s; errorLog += " near line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; /*if (_verbose) */ log << s << " near line " << NDBlineNo << endl; } void DICParser::Reset() { if (_tbl && (_curItemNo > 0)) { // write the current table / management of _tbl by _fobj CheckDDL(); if (_nTablesInBlock) { Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } else { Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); } _nTablesInBlock++; // delete _tbl; } _fieldList.clear(); _fieldListSave.clear(); if (_prevtbl) delete _prevtbl; if (_savetbl != NULL) { delete _savetbl; _savetbl = NULL; } } void DICParser::Clear() { _nTablesInBlock=0; _numDataBlocks=0; _afterLoop = false; _curItemNo=0; _curRow=0; _curValueNo=0; _fieldListAlloc=100; _fieldList.reserve(_fieldListAlloc); _pBufValue.clear(); _fobj=NULL; _tbl=NULL; isSave = 0; _nTablesInBlockSave=0; _curItemNoSave=0; _saveobj=NULL; _savetbl=NULL; _prevtbl=NULL; _fieldListAllocSave=100; _fieldListSave.reserve(_fieldListAllocSave); _tBufKeyword.clear(); _curCategoryName.clear(); _curDataBlockName.clear(); _prevDataBlockName.clear(); _curCategoryNameSave.clear(); _curDataBlockName = "MISSING_DIC"; _prevDataBlockName = "MISSING_DIC"; // jdw xxx _curDataBlockNameSave.clear(); _tmpDataBlockNameSave.clear(); vector list; } void DICParser::ProcessLoopDeclaration(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessLoopDeclaration(void) Handles initialization for a new loop, by creating a new category and adding the current item name to this category. ---------------------------------------------------------------------- */ { string categoryName; #if DEBUG if (_verbose) log << "Processing loop declaration at line " << NDBlineNo << " value " <<_tBufKeyword << endl; #endif _afterLoop = true; CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; } Block& block = _fobj->GetBlock(_curDataBlockName); if (block.IsTablePresent(categoryName)) { if (!isSave) { log << "Warning - Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; /* errorLog += "Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; */ } /* else*/ { if (_tbl) { // write the current table / management of _tbl by _fobj CheckDDL(); if (_nTablesInBlock) { Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } else { Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); } _nTablesInBlock++; // delete _tbl; } Block& block = _fobj->GetBlock(_curDataBlockName); _tbl = block.GetTablePtr(categoryName); if (isSave ==0) { if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_tbl; } _curRow = _tbl->GetNumRows(); ProcessItemNameList(); _curCategoryName = categoryName; _tmpDataBlockNameSave = _curDataBlockNameSave; } } else { if (_tbl) { // write the current table / management of _tbl by _fobj CheckDDL(); if (_nTablesInBlock) { Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } else { Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); } _nTablesInBlock++; // delete _tbl; } _tbl = new ISTable(categoryName); if (isSave ==0) { if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_tbl; } _curRow = 0; _curCategoryName = categoryName; _tmpDataBlockNameSave = _curDataBlockNameSave; ProcessItemNameList(); } } void DICParser::ProcessItemNameList(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessItemNameList(void) Registers the item keyword for the the current item in the current category. Maintains an index array of "valid" keyword names in fieldList[]. This array is used to indirectly reference between keywords and values ... * ----------------------------------------------------------------------*/ { string keywordName; string categoryName; #if DEBUG if (_verbose) log << "Processing item name list at line " << NDBlineNo << " keyword " << _tBufKeyword << endl; #endif CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; } if ( _curItemNo > _fieldListAlloc - 1) { _fieldListAlloc = _curItemNo + _fieldListAlloc; _fieldList.reserve(_fieldListAlloc); } vector colNames, target, target2; colNames.push_back("dbName"); colNames.push_back("type"); colNames.push_back("catName"); target.push_back(_curDataBlockName); if (isSave == 0) { target.push_back("data"); } if (isSave == 1) { target.push_back("category"); } if (isSave == 2) { target.push_back("item"); } target.push_back(categoryName); unsigned int resIndex = format->FindFirst(target, colNames); if (resIndex == format->GetNumRows()) { format->AddRow(target); } if (isSave) { CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if ((categoryName == _curCategoryName) && !keywordName.empty()) { #if DEBUG if (_verbose) log << "*Line " << NDBlineNo << " keyword is " << keywordName << endl; #endif if (!_tbl->IsColumnPresent(keywordName)) _tbl->AddColumn(keywordName); if (_curItemNo >= (int)_fieldList.size()) _fieldList.push_back(keywordName); else _fieldList[_curItemNo] = keywordName; } else { CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if (!_tbl->IsColumnPresent(keywordName)) _tbl->AddColumn(keywordName); if (_curItemNo >= (int)_fieldList.size()) _fieldList.push_back(keywordName); else _fieldList[_curItemNo] = keywordName; } } else { _curCategoryName = categoryName; CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if ((categoryName == _curCategoryName) && !keywordName.empty()) { if (_tbl->IsColumnPresent(keywordName)) { log << "Warning - Duplicate item name " <<_tBufKeyword << " line " << NDBlineNo << endl; /* errorLog += "Duplicate item name "; errorLog += _tBufKeyword; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; return; */ } /* else */{ #if DEBUG if (_verbose) log << "Line " << NDBlineNo << " keyword is " << keywordName << endl; #endif _tbl->AddColumn(keywordName); if (_curItemNo >= (int)_fieldList.size()) _fieldList.push_back(keywordName); else _fieldList[_curItemNo] = keywordName; } } else { log << "*Syntax error at line " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Syntax error at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; _fieldList[_curItemNo].clear(); } } _curItemNo++; } void DICParser::ProcessValueList(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessValueList(void) Add the current value to the appropriate column in the the current row. Start a new row if necessary. * ----------------------------------------------------------------------*/ { #if DEBUG if (_verbose) { if (!_pBufValue.empty()) log << "Processing value at line " << NDBlineNo << " value [" << _pBufValue << "]" << endl; } #endif if (!_fieldList[_curValueNo].empty()) { if (_curValueNo == 0) { vector rowBuf(_tbl->GetNumColumns(), CifString::UnknownValue); _curRow++; _tbl->AddRow(rowBuf); } if (!_pBufValue.empty()) { if (_pBufValue != CifString::InapplicableValue) { if (!_fieldList[_curValueNo].empty()) { #ifdef VLAD_DELETED try #endif { _tbl->UpdateCell(_curRow-1, _fieldList[_curValueNo], _pBufValue); } #ifdef VLAD_DELETED catch (...) #endif { } } } else { if (!_fieldList[_curValueNo].empty()) { #ifdef VLAD_DELETED try #endif { _tbl->UpdateCell(_curRow-1, _fieldList[_curValueNo], CifString::InapplicableValue); } #ifdef VLAD_DELETED catch (...) #endif { } } } } else { if (!_fieldList[_curValueNo].empty()) _tbl->UpdateCell(_curRow-1, _fieldList[_curValueNo], CifString::UnknownValue); } } _curValueNo++; if (_curValueNo == _curItemNo) { #if DEBUG if (_verbose) { log << "Loading row " << _curRow -1 << " with " << rowBuf.size() << " elements" << endl; for (int i=0; i < rowBuf.size(); i++) { log << "Column [" << i << "] value "<< rowBuf[i] << endl; } } #endif _curValueNo = 0; } } void DICParser::ProcessItemValuePair(void) /* ---------------------------------------------------------------------- Purpose: ndb_cif_process_item_name_value_pair() Assign the current value to its associated item name. * ----------------------------------------------------------------------*/ { string categoryName; string keywordName; _curItemNo = 1; _curValueNo = 0; #if DEBUG if (_verbose) { if (!_pBufValue.empty()) log << "Processing " << _tBufKeyword << " at " << NDBlineNo << " value " << _pBufValue << endl; } #endif if ((_tBufKeyword == "_item.name") && (_pBufValue != _curDataBlockNameSave)) { log << "ERROR - " << "In save frame \"save_" << _curDataBlockNameSave << "\", \"_item.name\" has value \"" << _pBufValue << "\" at line " << NDBlineNo << endl; } try { CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); } catch (const exception& exc) { } if (categoryName.empty()) { log << "Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; return; } vector colNames, target; colNames.push_back("dbName"); colNames.push_back("type"); colNames.push_back("catName"); target.push_back(_curDataBlockName); if (isSave == 0) { target.push_back("data"); } if (isSave == 1) { target.push_back("category"); } if (isSave == 2) { target.push_back("item"); } target.push_back(categoryName); unsigned int resIndex = format->FindFirst(target, colNames); if (resIndex == format->GetNumRows()) { format->AddRow(target); } Block& block = _fobj->GetBlock(_curDataBlockName); if (block.IsTablePresent(categoryName)) { // duplicates a persistent table? if (!isSave) { log << "Warning - Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; /* errorLog += "Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; return; */ } /* else*/ { if ((categoryName != _curCategoryName)|| _afterLoop) { if (_tbl) { // write the current table / management of _tbl by _fobj CheckDDL(); if (_nTablesInBlock) { Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } else { Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); } _nTablesInBlock++; // delete _tbl; } /* if ((categoryName == _curCategoryName)&&_afterLoop) { // duplicates a persistent table? log << "Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; return; } */ Block& block = _fobj->GetBlock(_curDataBlockName); _tbl = block.GetTablePtr(categoryName); if (isSave ==0) { if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_tbl; } _tbl->AddRow(); _curCategoryName = categoryName; _tmpDataBlockNameSave = _curDataBlockNameSave; } _afterLoop=false; CifString::GetItemFromCifItem(keywordName, _tBufKeyword); _curRow = _tbl->GetNumRows(); if (!_tbl->IsColumnPresent(keywordName)) { { // Created a block to be able to re-use emptyColumn vector emptyColumn; for (int i=0; i<_curRow; i++) emptyColumn.push_back(CifString::UnknownValue); _tbl->AddColumn(keywordName); _tbl->FillColumn(keywordName, emptyColumn); emptyColumn.clear(); } } if (!_pBufValue.empty()) { _tbl->UpdateCell(_curRow-1, keywordName, _pBufValue); } else { _tbl->UpdateCell(_curRow-1, keywordName, CifString::UnknownValue); } } } else { if (categoryName != _curCategoryName) { if (_tbl) { // write the current table / management of _tbl by _fobj CheckDDL(); if (_nTablesInBlock) { Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } else { Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); } _nTablesInBlock++; // delete _tbl; } _tbl = new ISTable(categoryName); if (isSave ==0) { if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_tbl; } _curCategoryName = categoryName; _tmpDataBlockNameSave = _curDataBlockNameSave; } CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if (!keywordName.empty()) { #if DEBUG if (_verbose) log << "Line " << NDBlineNo << " keyword is " << keywordName << endl; #endif _tbl->AddColumn(keywordName); } else { log << "Syntax2 error line " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Syntax2 error at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; } if (!_pBufValue.empty()) { if (_pBufValue != CifString::InapplicableValue) { if (_tbl->GetNumRows() == 0) _tbl->AddRow(); _tbl->UpdateCell(_tbl->GetNumRows() - 1, keywordName, _pBufValue); } else { if (_tbl->GetNumRows() == 0) _tbl->AddRow(); _tbl->UpdateCell(_tbl->GetNumRows() - 1, keywordName, CifString::InapplicableValue); } } else { if (_tbl->GetNumRows() == 0) _tbl->AddRow(); _tbl->UpdateCell(_tbl->GetNumRows() - 1, keywordName, CifString::UnknownValue); } } } //****************************** void DICParser::ProcessLoopDeclarationSave(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessLoopDeclarationSave(void) Handles initialization for a new loop, by creating a new category and adding the current item name to this category. ---------------------------------------------------------------------- */ { string categoryName; _curItemNoSave = 0; _curValueNoSave = 0; CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Error in category name at line (save frame) " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line (save frame) "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; } bool tablePresent = false; if (_saveobj->IsBlockPresent(_curDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_curDataBlockNameSave); tablePresent = block.IsTablePresent(categoryName); } if (tablePresent) { log << "Duplicate category name in a save frame " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Duplicate category name in a save frame "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; } else { if (_savetbl) { // write the current table / if (_nTablesInBlockSave) { if (_saveobj->IsBlockPresent(_curDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_curDataBlockNameSave); block.WriteTable(_savetbl); } } else { if (_saveobj->IsBlockPresent(_prevDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_prevDataBlockNameSave); block.WriteTable(_savetbl); } } _nTablesInBlockSave++; // delete _savetbl; if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_savetbl; } if (_savetbl != NULL) { delete _savetbl; _savetbl = NULL; } _savetbl = new ISTable(categoryName); _curRowSave = 0; _curCategoryNameSave = categoryName; ProcessItemNameListSave(); } } void DICParser::ProcessItemNameListSave(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessItemNameListSave(void) Registers the item keyword for the the current item in the current category. Maintains an index array of "valid" keyword names in fieldList[]. This array is used to indirectly reference between keywords and values ... * ----------------------------------------------------------------------*/ { string keywordName; string categoryName; CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Error in category name at line (save frame) " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line (save frame) "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; } if ( _curItemNoSave > _fieldListAllocSave - 1) { _fieldListAllocSave = _curItemNoSave + _fieldListAllocSave; _fieldListSave.reserve(_fieldListAllocSave); } CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if ((categoryName == _curCategoryNameSave) && !keywordName.empty()) { _savetbl->AddColumn(keywordName); if (_curItemNoSave >= (int)_fieldListSave.size()) _fieldListSave.push_back(keywordName); else _fieldListSave[_curItemNoSave] = keywordName; } else { log << "Syntax error at line (save frame) " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Syntax error at line (save frame) "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; _fieldListSave[_curItemNoSave].clear(); } _curItemNoSave++; } void DICParser::ProcessValueListSave(void) /* ---------------------------------------------------------------------- Purpose: DICParser::ProcessValueListSave(void) Add the current value to the appropriate column in the the current row. Start a new row if necessary. * ----------------------------------------------------------------------*/ { if (!_fieldListSave[_curValueNoSave].empty()) { if (_curValueNoSave == 0) { vector rowBufSave(_savetbl->GetNumColumns(), CifString::UnknownValue); _curRowSave++; _savetbl->AddRow(rowBufSave); } if (!_pBufValue.empty()) { _savetbl->UpdateCell(_curRowSave-1, _fieldListSave[_curValueNoSave], _pBufValue); } else { _savetbl->UpdateCell(_curRowSave-1, _fieldListSave[_curValueNoSave], CifString::UnknownValue); } } _curValueNoSave++; if (_curValueNoSave == _curItemNoSave) { _curValueNoSave = 0; } } void DICParser::ProcessItemValuePairSave(void) /* ---------------------------------------------------------------------- Purpose: ProcessItemValuePairSave(void) Assign the current value to its associated item name. * ----------------------------------------------------------------------*/ { string categoryName; string keywordName; _curItemNoSave = 1; _curValueNoSave = 0; try { CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); } catch (const exception& exc) { } if (categoryName.empty()) { log << "Error in category name at line (save frame) " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Error in category name at line (save frame) "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; return; } bool tablePresent = false; if (_saveobj->IsBlockPresent(_curDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_curDataBlockNameSave); tablePresent = block.IsTablePresent(categoryName); } if (tablePresent) { // duplicates a persistent table? log << "Duplicate category name in a save frame " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Duplicate category name in a save frame "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; return; } if (categoryName != _curCategoryNameSave) { if (_savetbl) { // write the current table if (_nTablesInBlockSave) { if (_saveobj->IsBlockPresent(_curDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_curDataBlockNameSave); block.WriteTable(_savetbl); } } else { if (_saveobj->IsBlockPresent(_prevDataBlockNameSave)) { Block& block = _saveobj->GetBlock(_prevDataBlockNameSave); block.WriteTable(_savetbl); } } _nTablesInBlockSave++; // delete _savetbl; if (_prevtbl) delete _prevtbl; _prevtbl=new ISTable(); *_prevtbl = *_savetbl; } if (_savetbl != NULL) { delete _savetbl; _savetbl = NULL; } _savetbl = new ISTable(categoryName); _curCategoryNameSave = categoryName; } CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if (!keywordName.empty()) { // cout<AddColumn(keywordName); } else { log << "Syntax error line (save frame) " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Syntax error at line (save frame) "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; } #ifdef VLAD_DELETED try #endif { if (!_pBufValue.empty()) { if (_savetbl->GetNumRows() == 0) _savetbl->AddRow(); _savetbl->UpdateCell(_savetbl->GetNumRows() - 1, keywordName, _pBufValue); if (_tBufKeyword == "_category.id") if (_pBufValue != _curDataBlockNameSave) log << "ERROR - In save frame \"save_" << _curDataBlockNameSave << "\", \"_catgory.id\" has value \"" << _pBufValue << "\" at line " << NDBlineNo << endl; } else { if (_savetbl->GetNumRows() == 0) _savetbl->AddRow(); _savetbl->UpdateCell(_savetbl->GetNumRows() - 1, keywordName, CifString::UnknownValue); } } #ifdef VLAD_DELETED catch (out_of_range) #endif { // VLAD - BUG - Ignore for now but fix this. Reproduce in dict util with // make odb } } void DICParser::CheckDDL(void) { vector target; target.push_back(_curCategoryName); unsigned int listOut = cattbl->FindFirst(target, listcat); if (listOut == cattbl->GetNumRows()) { log << "Category " << _curCategoryName << " isn't defined; line " << NDBlineNo<< endl; errorLog += "Category "; errorLog += _curCategoryName; errorLog += " isn't defined; line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; return; } unsigned int numRows2 = _tbl->GetNumRows(); unsigned int numCols2 = _tbl->GetNumColumns(); const vector& ColumnNames = _prevtbl->GetColumnNames(); unsigned int numCols = _prevtbl->GetNumColumns(); unsigned int numRows = _prevtbl->GetNumRows(); vector listitem1; listitem1.push_back("name"); bool implicitFound = false; for (unsigned int i=0; iGetName(), ColumnNames[i]); vector target2; target2.push_back(elem1); unsigned int ret = itemtbl->FindFirst(target2, listitem1); if (ret == itemtbl->GetNumRows()) { log << "Item " << elem1 << " isn't defined; line " << NDBlineNo<< endl; errorLog += "Item "; errorLog += elem1; errorLog += " isn't defined; line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; } else { const string& mandCode = (*itemtbl)(ret, "mandatory_code"); if (String::IsCiEqual(mandCode, "implicit")) { #ifdef VLAD_EXAMINE cout << "IMPLICIT FOUND FOR itemName ==" << elem1 << endl; #endif implicitFound = true; } } } if (String::IsCiEqual(_curCategoryName,"item")) { if (!(_prevtbl->IsColumnPresent("name"))) { if (numRows == numRows2) { _tbl->AddColumn("name"); } for (int i=numRows; i>0; i--) _tbl->UpdateCell(numRows2-i, "name", _curDataBlockNameSave); } if (!_prevtbl->IsColumnPresent("category_id")) { string categoryName; if (isSave==2) CifString::GetCategoryFromCifItem(categoryName,_curDataBlockNameSave); if (isSave==1) CifString::GetCategoryFromCifItem(categoryName,_prevDataBlockNameSave); if (numRows == numRows2) { _tbl->AddColumn("category_id"); } for (int i=numRows; i>0; i--) _tbl->UpdateCell(numRows2-i, "category_id", categoryName); } } else { if (!implicitFound) { vector target2; target2.push_back(_curCategoryName); target2.push_back("implicit"); unsigned int listOut = itemtbl->FindFirst(target2, listitem2); if (listOut != itemtbl->GetNumRows()) { const string& itemName = (*itemtbl)(listOut, "name"); string keywordName; CifString::GetItemFromCifItem(keywordName,itemName); string elem; if (String::IsCiEqual(_curCategoryName,"dictionary") || String::IsCiEqual(_curCategoryName,"category")) { elem = _curDataBlockName; } else { elem = _tmpDataBlockNameSave; } // Original implementation (the same as in the else part of ifdef) if (numCols == numCols2) { if (!_tbl->IsColumnPresent(keywordName)) _tbl->AddColumn(keywordName); } for (int i=numRows; i>0; i--) { _tbl->UpdateCell(numRows2-i, keywordName, elem); } } } } } void DICParser::ProcessAssignments(void) { if (_curValueNo!=0) log <<"Number of data values is not exact multiples of the number of data names (look above line)"<0)) { _curDataBlockName = &(Glob_dataBlockNameDIC)[5]; _fobj->AddBlock(_curDataBlockName); } else { _curDataBlockName = "UNNAMED-"; _curDataBlockName += String::IntToString(_numDataBlocks); } // if (_prevDataBlockName.size() == 0) _prevDataBlockName = _curDataBlockName; if (_prevDataBlockName == string("MISSING_DIC")) _prevDataBlockName = _curDataBlockName; if (_tbl && (_curItemNo > 0)) { // write the current table / management of _tbl by _fobj CheckDDL(); Block& block = _fobj->GetBlock(_prevDataBlockName); block.WriteTable(_tbl); _nTablesInBlock++; // delete _tbl; _tbl=NULL; } if (_prevDataBlockName != _curDataBlockName) _curCategoryName.clear(); if (_tmpDataBlockNameSave != _curDataBlockNameSave) { _tmpDataBlockNameSave.clear(); } #if DEBUG if (_verbose) log << " Previous data block is now " << _prevDataBlockName << endl; if (_verbose) log << " Current data block is now " << _curDataBlockName << endl; #endif } void ProcessAssignmentsFromDICParser() { DICParserP->ProcessAssignments(); } void ProcessOneAssignmentFromDICParser() { DICParserP->ProcessOneAssignment(); } void ProcessItemNameListLoopFromDICParser() { DICParserP->ProcessItemNameListLoop(); } void ProcessItemNameListNameFromDICParser() { DICParserP->ProcessItemNameListName(); } void ProcessValueListFromDICParser() { DICParserP->ProcessValueListItem(); } void ProcessItemNameFromDICParser() { DICParserP->ProcessItemName(); } void ProcessLoopFromDICParser() { DICParserP->ProcessLoop(); } void ProcessItemValueFromDICParser() { DICParserP->ProcessItemValue(); } void ProcessLsItemValueFromDICParser() { DICParserP->ProcessLsItemValue(); } void ProcessUnknownValueFromDICParser() { DICParserP->ProcessUnknownValue(); } void ProcessMissingValueFromDICParser() { DICParserP->ProcessMissingValue(); } void ProcessSaveBeginFromDICParser() { DICParserP->ProcessSaveBegin(); } void ProcessSaveEndFromDICParser() { DICParserP->ProcessSaveEnd(); } void ProcessDataBlockNameFromDICParser() { DICParserP->ProcessDataBlockName(); } void DICParser::AfterParseProcessing() { InsertImplicitOrdinalItems(); } void DICParser::InsertImplicitOrdinalItems() { Block& ddlBlock = ddl->GetBlock(ddl->GetFirstBlockName()); ISTable* itemTableP = ddlBlock.GetTablePtr("item"); vector searchCols; searchCols.push_back("mandatory_code"); vector searchVals; searchVals.push_back("implicit-ordinal"); vector foundIndices; itemTableP->Search(foundIndices, searchVals, searchCols); Block& block = _fobj->GetBlock(_fobj->GetFirstBlockName()); for (unsigned int foundI = 0; foundI < foundIndices.size(); ++foundI) { const string& catName = (*itemTableP)(foundIndices[foundI], "category_id"); ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { continue; } const string& itemName = (*itemTableP)(foundIndices[foundI], "name"); string attrName; CifString::GetItemFromCifItem(attrName, itemName); if (!catTableP->IsColumnPresent(attrName)) { catTableP->AddColumn(attrName); } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { catTableP->UpdateCell(rowI, attrName, String::IntToString(rowI + 1)); } } } // End of DICParser::InsertImplicitOrdinalItems() core-wrapper-v1.005-prod-src/cif-parser/src/CifParserBase.C0000644007671600274300000005471512231222070023506 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifParserBase.C ** ** \brief Implementation file for CifParser class. */ /* PURPOSE: A DDL 2.1 compliant CIF file parser. */ #include #include #include #include #include "Exceptions.h" #include "GenString.h" #include "RcsbFile.h" #include "CifString.h" #include "CifScannerBase.h" #include "CifParserInt.h" #include "CifParserBase.h" typedef struct cifparser__buffer_state* CIFPARSER__BUFFER_STATE; extern FILE* cifparser_in; extern "C" { int cifparser_parse(); void cifparser_restart(FILE*); CIFPARSER__BUFFER_STATE cifparser__scan_string(const char*); void cifparser__delete_buffer(CIFPARSER__BUFFER_STATE); } char* Glob_tBufKeyword; char* Glob_pBufValue; char* Glob_dataBlockName = NULL; CifParser* CifParserP = NULL; #ifdef PDB_TRACE using std::cout; #endif using std::endl; CifParser::CifParser(CifFile *fo, bool verbose) { if (CifParserP != NULL) { // Attempting to create a new parser, during the lifetime of // an existing parser. throw AlreadyExistsException("Cannot create a new parser, since "\ "one already exists.", "CifParser::CifParser"); } if (fo != NULL) _fobj = fo; else throw EmptyValueException("fo is a NULL pointer", "CifParser::CifParser"); _verbose=verbose; Clear(); CifParserP = this; } CifParser::CifParser(CifFile *fo, CifFileReadDef readDef, bool verbose) { if (CifParserP != NULL) { // Attempting to create a new parser, during the lifetime of // an existing parser. throw AlreadyExistsException("Cannot create a new parser, since "\ "one already exists.", "CifParser::CifParser"); } if (fo != NULL) _fobj = fo; else throw EmptyValueException("fo is a NULL pointer", "CifParser::CifParser"); _verbose=verbose; Clear(); _readDef = readDef; CifParserP = this; } void CifParser::Parse(const string& fileName, string& diagnostics, const string& parseLogFileName) { diagnostics.clear(); FILE* cifIn; if ((cifIn = fopen(fileName.c_str(), "r")) == NULL) { diagnostics = "Unable to open file."; throw NotFoundException("File \"" + fileName + "\" cannot be opened", "CifParser::Parse"); } string logFileName; if (!parseLogFileName.empty()) { logFileName = parseLogFileName; } else { RcsbFile::RelativeFileName(logFileName, fileName); logFileName += "-parser.log"; } OpenLog(logFileName, _verbose); cifparser_in = cifIn; int ret; cifparser_restart(cifparser_in); ret = cifparser_parse(); if (ret != 0) { int b = 0; b++; } fclose(cifIn); if (RcsbFile::IsEmpty(log)) { log.close(); RcsbFile::Delete(logFileName); } else { log.close(); } if (this->errorLog.size() > 0) { diagnostics = this->errorLog; } } void CifParser::ParseString(const string& cifString, string& diagnostics) { diagnostics.clear(); CIFPARSER__BUFFER_STATE bufferState = cifparser__scan_string(cifString.c_str()); int ret; ret = cifparser_parse(); cifparser__delete_buffer(bufferState); if (ret != 0) { int b = 0; b++; } if (this->errorLog.size() > 0) { diagnostics = this->errorLog; } } void cifparser_error(const char *s) { CifParserP->Error(s); } void CifParser::Error(const char* s) /* * Purpose: yyerror() Print errors in CifParsr.log. */ { errorLog += "ERROR - "; errorLog += s; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); #if DEBUG errorLog += " "; errorLog += yytext; #endif errorLog += '\n'; log <<"ERROR - "<< s << " at line " << NDBlineNo << endl; _err++; } void CifParser::Reset() { if (_tbl && (_curItemNo > 0)) { // write the current table / management of _tbl by _fobj _ComplexWriteTable(); } _fieldList.clear(); } void CifParser::Clear() { _nTablesInBlock=0; _numDataBlocks=0; _afterLoop = false; _curItemNo=0; _curRow=0; _curValueNo=0; _fieldListAlloc=100; _fieldList.reserve(_fieldListAlloc); _pBufValue.clear(); _tbl=NULL; _err=0; _warn=0; _tBufKeyword.clear(); _curCategoryName.clear(); _curDataBlockName.clear(); _prevDataBlockName = _curDataBlockName; } int CifParser::ProcessLoopDeclaration(void) /* ---------------------------------------------------------------------- Purpose: CifParser::ProcessLoopDeclaration(void) Handles initialization for a new loop, by creating a new category and adding the current item name to this category. ---------------------------------------------------------------------- */ { string categoryName; #if DEBUG if (_verbose != 0) { log << "Processing loop declaration at line " << NDBlineNo << " value " << _tBufKeyword << endl; } #endif _afterLoop = true; // Write the previously processed table, if it exists if (_tbl != NULL) { _ComplexWriteTable(); // VLAD: Should _tbl be destroyed here first, prior to assigning NULL? _tbl = NULL; _curCategoryName.clear(); } CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Warning - Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Warning - Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; _warn++; return(0); } if (_readDef.AreAllCatsRead() == true) { return(STOP_PARSING); } if (!(_readDef.Category_OK(categoryName) && _readDef.Datablock_OK(_curDataBlockName))) { return(0); } else { _readDef.IncreaseNumReadCats(); } // If category aready exists, log the warning bool tablePresent = false; if (_fobj->IsBlockPresent(_curDataBlockName)) { Block& block = _fobj->GetBlock(_curDataBlockName); tablePresent = block.IsTablePresent(categoryName); } if (tablePresent) { log << "Warning - Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Warning - Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; _warn++; return(0); } _curCategoryName = categoryName; _tbl = new ISTable(categoryName, _fobj->GetCaseSensitivity()); _curRow = 0; ProcessItemNameList(); return(0); } // End of CifParser::ProcessLoopDeclaration() int CifParser::ProcessItemNameList(void) /* ---------------------------------------------------------------------- Purpose: CifParser::ProcessItemNameList(void) Registers the item keyword for the the current item in the current category. Maintains an index array of "valid" keyword names in fieldList[]. This array is used to indirectly reference between keywords and values ... * ----------------------------------------------------------------------*/ { string keywordName; string categoryName; #if DEBUG if (_verbose) log << "Processing item name list at line " << NDBlineNo << " keyword " << _tBufKeyword << endl; #endif // If no table exists, it means that item name list of a duplicate // category are being processed, and they should be ignored. Just return. if (_tbl == NULL) { return(0); } CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Warning - Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Warning - Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; _warn++; #ifdef VLAD_FIX return(0); #endif } if (_afterLoop == false) { if (_readDef.AreAllCatsRead() == true) { return(STOP_PARSING); } if (!(_readDef.Category_OK(categoryName) && _readDef.Datablock_OK(_curDataBlockName))) { return(0); } else { _readDef.IncreaseNumReadCats(); } } if (_curItemNo > _fieldListAlloc - 1) { _fieldListAlloc = _curItemNo + _fieldListAlloc; _fieldList.reserve(_fieldListAlloc); } if (!String::IsEqual(categoryName, _curCategoryName, _fobj->GetCaseSensitivity())) { // If parsed category is different than current category in the loop, // just log and return. log << "Warning - Wrong category at line " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Warning - Wrong category at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; _fieldList.clear(); _warn++; _curItemNo = 0; return(0); } CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if (keywordName.empty()) { log << "Warning - Syntax error at line " << NDBlineNo << " at item " << _tBufKeyword << endl; errorLog += "Warning - Syntax error at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; _fieldList[_curItemNo].clear(); _warn++; _curItemNo++; return(0); } if (!_tbl->IsColumnPresent(keywordName)) { #if DEBUG if (_verbose) log << "Line " << NDBlineNo << " keyword is " << keywordName << endl; #endif // Add the new item _tbl->AddColumn(keywordName); if (_curItemNo >= (int)_fieldList.size()) _fieldList.push_back(keywordName); else _fieldList[_curItemNo] = keywordName; } // Item not in the category else { log << "Warning - Duplicate item name " << _tBufKeyword << " at line " << NDBlineNo << endl; errorLog += "Warning - Duplicate item name "; errorLog += _tBufKeyword; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; _warn++; return(0); } // Item found in the category _curItemNo++; return(0); } // End of CifParser::ProcessItemNameList() int CifParser::ProcessValueList(void) /* ---------------------------------------------------------------------- Purpose: CifParser::ProcessValueList(void) Add the current value to the appropriate column in the the current row. Start a new row if necessary. * ----------------------------------------------------------------------*/ { // If no table exists, it means that value list of a duplicate // category is being processed, and it should be ignored. Just return. if (_tbl == NULL) { return(0); } if (_afterLoop == false) { if (_readDef.AreAllCatsRead() == true) { return(STOP_PARSING); } if (!(_readDef.Category_OK(_curCategoryName) && _readDef.Datablock_OK(_curDataBlockName))) { return(0); } else { _readDef.IncreaseNumReadCats(); } } #if DEBUG if (_verbose) { if (!_pBufValue.empty()) log << "Processing value at line " << NDBlineNo << " value [" << _pBufValue << "]" << endl; } #endif if (_fieldList.empty()) { log << "ERROR: Parsing error at line " << NDBlineNo << " value [" << _pBufValue << "]" << endl; errorLog += "ERROR: Parsing error at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value ["; errorLog += _pBufValue; errorLog += "]"; errorLog += '\n'; return(0); } if (!_fieldList[_curValueNo].empty()) { // If it is a value for a valid item, process it //if (_tbl->GetNumColumns() == 1) if (_curValueNo == 0) { // If this is the very first value for item list, create a new row vector rowBuf(_tbl->GetNumColumns(), CifString::UnknownValue); _curRow++; _tbl->AddRow(rowBuf); } if (!_pBufValue.empty()) { #ifdef PDB_TRACE cout << "TRACE: value in list \"" << _pBufValue << "\"" << endl; #endif _tbl->UpdateCell(_curRow - 1, _fieldList[_curValueNo], _pBufValue); } else { #ifdef PDB_TRACE cout << "DEBUG: value in list \"" << CifString::UnknownValue << "\"" << endl; #endif _tbl->UpdateCell(_curRow - 1, _fieldList[_curValueNo], CifString::UnknownValue); } } _curValueNo++; if (_curValueNo == _curItemNo) { // If the number of values reached the number of items #if DEBUG if (_verbose) { log << "Loading row " << _curRow -1 << " with " << rowBuf.size() << " elements" << endl; for (int i=0; i < rowBuf.size(); i++) { log << "Column [" << i << "] value "<< rowBuf[i] << endl; } } #endif _curValueNo = 0; } return(0); } // End of CifParser::ProcessValueList() int CifParser::ProcessItemValuePair(void) /* ---------------------------------------------------------------------- Purpose: CifParser::ProcessItemValuePair() Assign the current value to its associated item name. * ----------------------------------------------------------------------*/ { string categoryName; string keywordName; _curItemNo = 1; _curValueNo = 0; #if DEBUG if (_verbose) { if (!_pBufValue.empty()) log << "Processing " << _tBufKeyword << " at " << NDBlineNo << " value " << _pBufValue << endl; } #endif CifString::GetCategoryFromCifItem(categoryName, _tBufKeyword); if (categoryName.empty()) { log << "Warning - Error in category name at line " << NDBlineNo << " value " << _tBufKeyword << endl; errorLog += "Warning - Error in category name at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " value "; errorLog += _tBufKeyword; errorLog += '\n'; _warn++; return(0); } CifString::GetItemFromCifItem(keywordName, _tBufKeyword); if (keywordName.empty()) { log << "Warning - Syntax error line at " << NDBlineNo << " item " << _tBufKeyword << endl; errorLog += "Warning - Syntax error at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " item "; errorLog += _tBufKeyword; errorLog += '\n'; _warn++; return(0); } if (!String::IsEqual(categoryName, _curCategoryName, _fobj->GetCaseSensitivity())) { /* If the new category is different than the current category. */ if (_readDef.AreAllCatsRead() == true) { return(STOP_PARSING); } if (!(_readDef.Category_OK(categoryName) && _readDef.Datablock_OK(_curDataBlockName))) { return(0); } else { _readDef.IncreaseNumReadCats(); } } int tableWritten = 0; bool tablePresent = false; if ( _fobj->IsBlockPresent(_curDataBlockName)) { Block& block = _fobj->GetBlock(_curDataBlockName); tablePresent = block.IsTablePresent(categoryName); } if (tablePresent) { // duplicates a persistent table? log << "Warning - Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Warning - Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; _warn++; tableWritten = 1; } if (String::IsEqual(categoryName, _curCategoryName, _fobj->GetCaseSensitivity()) && _afterLoop) { // duplicates a persistent table-immediately after // loop goes pair item-value for same category log << "Warning - Duplicate category name " << categoryName << " at line " << NDBlineNo << endl; errorLog += "Warning - Duplicate category name "; errorLog += categoryName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; _warn++; } if (!String::IsEqual(categoryName,_curCategoryName, _fobj->GetCaseSensitivity())) { if (_tbl != NULL) { _ComplexWriteTable(); // VLAD: Should _tbl be destroyed here first, prior to assigning NULL? _tbl = NULL; _curCategoryName.clear(); } if (tableWritten == 1) { // If table that is just read was already written, get it. Block& block = _fobj->GetBlock(_curDataBlockName); _tbl = block.GetTablePtr(categoryName); } else { // If table that is just read was not already written. Create a new // one. _tbl = new ISTable(categoryName, _fobj->GetCaseSensitivity()); } _curCategoryName = categoryName; } _afterLoop=false; if (_tbl->IsColumnPresent(keywordName)) { log << "Warning - Duplicate item name " <<_tBufKeyword << " at line " << NDBlineNo << endl; errorLog += "Warning - Duplicate item name "; errorLog += _tBufKeyword; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += '\n'; _warn++; unsigned int numRows = _tbl->GetNumRows(); if (!_pBufValue.empty()) { for (unsigned int i = 0; i < numRows; i++) { #ifdef PDB_TRACE cout << "DEBUG: value in pair \"" << _pBufValue << "\"" << endl; #endif _tbl->UpdateCell(i, keywordName, _pBufValue); } } else { for (unsigned int i = 0; i < numRows; i++) { #ifdef PDB_TRACE cout << "DEBUG: value in pair \"" << CifString::UnknownValue << "\"" << endl; #endif _tbl->UpdateCell(i, keywordName, CifString::UnknownValue); } } } else { #if DEBUG if (_verbose) log << "Line " << NDBlineNo << " keyword is " << _tBufKeyword << endl; #endif _tbl->AddColumn(keywordName); if (_tbl->GetNumRows() == 0) _tbl->AddRow(); if (!_pBufValue.empty()) { for (unsigned int i = 0; i < _tbl->GetNumRows(); i++) { #ifdef PDB_TRACE cout << "DEBUG: value in pair \"" << _pBufValue << "\"" << endl; #endif _tbl->UpdateCell(i, keywordName, _pBufValue); } } else { for (unsigned int i = 0; i < _tbl->GetNumRows(); i++) { #ifdef PDB_TRACE cout << "DEBUG: value in pair \"" << CifString::UnknownValue << "\"" << endl; #endif _tbl->UpdateCell(i, keywordName, CifString::UnknownValue); } } } return(0); } // End of CifParser::ProcessItemValuePair() void CifParser::ProcessAssignments() { if (_curValueNo!=0) { log <<"ERROR - Number of data values is not exact multiples of the number of data names (look above line "< 0) && (!_curDataBlockName.empty()) && (!_curCategoryName.empty())) { #if DEBUG if (_verbose) log << " Save category " << _curCategoryName << " in " << _curDataBlockName << endl; #endif _ComplexWriteTable(); // VLAD: Should _tbl be destroyed here first, prior to assigning NULL? _tbl = NULL; _curCategoryName.clear(); } _prevDataBlockName = _curDataBlockName; _numDataBlocks++; _nTablesInBlock = 0; // Set current datablock name if ((Glob_dataBlockName != NULL) && (strlen(Glob_dataBlockName) > strlen(DATA_TAG))) { _curDataBlockName = &(Glob_dataBlockName)[strlen(DATA_TAG)]; newDataBlock = _fobj->AddBlock(_curDataBlockName); if (newDataBlock != _curDataBlockName) { // Issue a warning on duplicate data block log << "Warning - Duplicate datablock name " << _curDataBlockName << " at line " << NDBlineNo << " replaced with " << newDataBlock << endl; errorLog += "Warning - Duplicate datablock name "; errorLog += _curDataBlockName; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " replaced with "; errorLog += newDataBlock; errorLog += '\n'; _warn++; } } else { newDataBlock = _fobj->AddBlock(""); // Issue a warning on empty data block log << "Warning - Empty datablock name " << "at line " << NDBlineNo << " replaced with " << newDataBlock << endl; errorLog += "Warning - Empty datablock name "; errorLog += " at line "; errorLog += String::IntToString(NDBlineNo); errorLog += " replaced with "; errorLog += newDataBlock; errorLog += '\n'; _warn++; } _curDataBlockName = newDataBlock; _curCategoryName.clear(); #if DEBUG if (_verbose) log << " Previous data block is now " << _prevDataBlockName << endl; if (_verbose) log << " Current data block is now " << _curDataBlockName << endl; #endif } // End of CifParser::ProcessDataBlockName() CifParser::~CifParser() { Reset(); CifParserP = NULL; } void CifParser::_ComplexWriteTable() { if (_curDataBlockName.empty()) { string newDataBlock = _fobj->AddBlock(_curDataBlockName); _curDataBlockName = newDataBlock; } // If current block is empty add it. Block& block = _fobj->GetBlock(_curDataBlockName); block.WriteTable(_tbl); } void ProcessAssignmentsFromParser() { CifParserP->ProcessAssignments(); } void ProcessLoopFromParser() { CifParserP->ProcessLoop(); } int ProcessItemValuePairFromParser() { return(CifParserP->ProcessItemValuePair()); } int ProcessLoopDeclarationFromParser() { return(CifParserP->ProcessLoopDeclaration()); } int ProcessItemNameListFromParser() { return(CifParserP->ProcessItemNameList()); } int ProcessValueListFromParser() { return(CifParserP->ProcessValueList()); } void ProcessItemNameFromParser() { CifParserP->ProcessItemName(); } void ProcessItemValueFromParser() { CifParserP->ProcessItemValue(); } void ProcessLsItemValueFromParser() { CifParserP->ProcessLsItemValue(); } void ProcessUnknownValueFromParser() { CifParserP->ProcessUnknownValue(); } void ProcessMissingValueFromParser() { CifParserP->ProcessMissingValue(); } void ProcessDataBlockNameFromParser() { CifParserP->ProcessDataBlockName(); } core-wrapper-v1.005-prod-src/cif-parser/src/CifFileReadDef.C0000644007671600274300000000727012231222070023543 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file CifFileReadDef.C ** ** \brief Implementation file for CifFileReadDef class. */ /* PURPOSE: Definitions for selective parsing/reading cif file */ #include #include "GenString.h" #include "CifFileReadDef.h" using std::string; using std::vector; CifFileReadDef::CifFileReadDef(vector dblist,vector clist, type ctype, type dbtype) { _datablocklist = dblist; _categorylist = clist; _datablocklisttype = ctype; _categorylisttype = dbtype; _numCatsToRead = INVALID_NUM_CATS; _numReadCats = 0; } void CifFileReadDef::SetDataBlockList(vector dblist, type dbtype) { _datablocklist=dblist; _datablocklisttype=dbtype; SetNumCatsToRead(); } void CifFileReadDef::SetCategoryList(vectorclist, type ctype) { _categorylist=clist; _categorylisttype=ctype; SetNumCatsToRead(); } void CifFileReadDef::IncreaseNumReadCats() { /* ** If number of categories to read is invalid, it makes no ** sense to do anything, since the counter becomes invalid. */ if (_numCatsToRead == INVALID_NUM_CATS) { return; } _numReadCats++; } int CifFileReadDef::AreAllCatsRead() { /* ** If number of categories to read is invalid, return false to indicate ** that more reading is to be done. */ if (_numCatsToRead == INVALID_NUM_CATS) { return(false); } if (_numReadCats == _numCatsToRead) { return(true); } else { return(false); } } int CifFileReadDef::Category_OK(const string& categoryName){ /* Returns 0 - category not OK, which means that named caterogy should be avoided during reading proces. In that case category - is in _categorylist and _categorylisttype is set to D (denied) - or is not in _categorylist and _categorylisttype is set to A (accepted) Returns 1 - category is OK, which means read that category. In that case category - is in _categorylist and _categorylisttype is set to A (accepted) - or is not in _categorylist and _categorylisttype is set to D (denied) */ int i; int len = _categorylist.size(); if (len == 0) return 1; i = 0; while(i cifparse-obj-v7.0 org.eclipse.cdt.managedbuilder.core.genmakebuilder clean,full,incremental, org.eclipse.cdt.make.core.contents org.eclipse.cdt.make.core.activeConfigSettings org.eclipse.cdt.make.core.buildLocation ${workspace_loc:/cifparse-obj-v7.0/Debug} org.eclipse.cdt.make.core.useDefaultBuildCmd true org.eclipse.cdt.make.core.enableCleanBuild true org.eclipse.cdt.make.core.enableFullBuild true org.eclipse.cdt.make.core.enableAutoBuild false org.eclipse.cdt.make.core.append_environment true ?name? org.eclipse.cdt.make.core.stopOnError true org.eclipse.cdt.make.core.buildArguments org.eclipse.cdt.make.core.buildCommand make org.eclipse.cdt.managedbuilder.core.ScannerConfigBuilder org.eclipse.cdt.core.ccnature org.eclipse.cdt.managedbuilder.core.ScannerConfigNature org.eclipse.cdt.managedbuilder.core.managedBuildNature org.eclipse.cdt.core.cnature core-wrapper-v1.005-prod-src/cif-parser/SConscript0000644007671600274300000000556212231222071022151 0ustar vladimirrcsbdev# # SConscript for cifparse-obj-v7.0 # Created: Aug 22, 2006 - Jdw # # Updated: Mar 30, 2011 jdw - Clone environment ## import sys, os.path Import('env') env=env.Clone() # #if (len(env.subst('$MYDEBUG')) > 0): # dict = env.Dictionary() # for k,v in dict.items(): # print k, " = ", str(v) # #print "SConscript - in cifparse-obj-v7.0" env1 = env.Clone() myOs = sys.platform env1.Replace(LEXFLAGS = '-Cfr -L -Pcifparser_') env1.Replace(YACCFLAGS = '-d -v -l -p cifparser_') s1 = env1.CFile(target = 'src/CifParser.c', source='src/CifParser.y') # #print s1[0] #print s1[1] # dst1= os.path.join(str(env.subst('$MY_INCLUDE_INSTALL_PATH')),'CifParser.h') if (myOs == "darwin"): # src1 = str(s1[0]) + '.h' src1 = 'src/CifParser.H' elif (myOs == "linux"): # src1 = 'src/CifParser.H' src1 = 'src/CifParser.h' else: src1 = 'src/CifParser.h' # #print src1 #print dst1 # mv1 = Move(File(dst1).abspath,File(src1).abspath) env1.AddPostAction(s1, mv1) # s2 = env1.CFile(target = 'src/CifScanner.c', source='src/CifScanner.l') # # env2 = env.Clone() env2.Replace(LEXFLAGS = '-Cfr -L -Pdicparser_') env2.Replace(YACCFLAGS = '-d -v -l -p dicparser_') s3 = env2.CFile(target = 'src/DICParser.c', source='src/DICParser.y') dst3= os.path.join(str(env.subst('$MY_INCLUDE_INSTALL_PATH')),'DICParser.h') if (myOs == "darwin"): # src3 = str(s3[0]) + '.h' src3 = 'src/DICParser.H' elif (myOs == "linux"): # src3 = 'src/DICParser.H' src3 = 'src/DICParser.h' else: src3 = 'src/DICParser.h' # mv3 = Move(File(dst3).abspath,File(src3).abspath) env2.AddPostAction(s3, mv3) # s4 = env2.CFile(target = 'src/DICScanner.c', source='src/DICScanner.l') # # libName = 'cifparse-obj' libSrcList =['src/CifFileReadDef.C', 'src/CifParser.c', 'src/CifScanner.c', 'src/CifScannerBase.C', 'src/CifParserBase.C', 'src/DICScanner.c', 'src/DICScannerBase.C', 'src/DICParser.c', 'src/DICParserBase.C'] #libObjList = [s.replace('.C','.o') for s in libSrcList] libObjList = [] for s in libSrcList: if s.endswith('.c'): libObjList.append(s.replace('.c','.o')) elif s.endswith('.C'): libObjList.append(s.replace('.C','.o')) else: pass libIncList =['include/CifFileReadDef.h', 'include/CifParserBase.h', 'include/CifParserInt.h', 'include/CifScannerBase.h', 'include/CifScannerInt.h', 'include/DICParserBase.h', 'include/DICParserInt.h', 'include/DICScannerBase.h', 'include/DICScannerInt.h'] myLib=env.Library(libName,libSrcList) # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-include','install-obj','install-lib') # core-wrapper-v1.005-prod-src/cif-parser/Makefile0000644007671600274300000001244212231222071021572 0ustar vladimirrcsbdev# # CIFPARSE-OBJ module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # flex/bison flags CifParser_YACC_FLAGS = $(YACCFLAGS) -p cifparser_ CifScanner_LEX_FLAGS = $(LEXFLAGS) -Pcifparser_ DICParser_YACC_FLAGS = $(YACCFLAGS) -p dicparser_ DICScanner_LEX_FLAGS = $(LEXFLAGS) -Pdicparser_ # Dependent libraries TABLES_LIB = $(M_LIB_DIR)/tables.a COMMON_LIB = $(M_LIB_DIR)/common.a ALL_DEP_LIBS = $(TABLES_LIB) $(COMMON_LIB) # Module libraries MOD_LIB = cifparse-obj.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_FILES = CifFileReadDef.ext \ CifScanner.ext \ CifScannerBase.ext \ CifParser.ext \ CifParserBase.ext \ DICScanner.ext \ DICScannerBase.ext \ DICParser.ext \ DICParserBase.ext # Other extra source files SRC_EXTRA_FILES = CifScanner.l \ CifParser.y \ DICScanner.l \ DICParser.y # Source files. SRC_FILES = ${BASE_FILES:.ext=.C} $(SRC_EXTRA_FILES) # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} PARSER_OBJ_FILES = $(OBJ_DIR)/CifParser.o \ $(OBJ_DIR)/DICParser.o HEADER_FILES = CifFileReadDef.h \ CifScannerBase.h \ CifScannerInt.h \ CifParserBase.h \ CifParserInt.h \ DICScannerBase.h \ DICScannerInt.h \ DICParserBase.h \ DICParserInt.h ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build .SECONDARY: $(PARSER_OBJ_FILES) all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR)/$(SRC_DIR); rm -f CifParser.C CifScanner.C DICParser.C DICScanner.C @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @rm -f $(SRC_DIR)/CifParser.h @rm -f $(SRC_DIR)/CifParser.c @rm -f $(SRC_DIR)/CifParser.tab.h @rm -f $(SRC_DIR)/CifParser.tab.c @rm -f $(SRC_DIR)/CifParser.output @rm -f $(SRC_DIR)/CifScanner.c @rm -f $(SRC_DIR)/DICParser.h @rm -f $(SRC_DIR)/DICParser.c @rm -f $(SRC_DIR)/DICParser.output @rm -f $(SRC_DIR)/DICParser.tab.h @rm -f $(SRC_DIR)/DICParser.tab.c @rm -f $(SRC_DIR)/DICScanner.c @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Specific rules for making object files $(OBJ_DIR)/%Parser.o: $(SRC_DIR)/%Parser.y @sh -c 'cd $(SRC_DIR); $(YACC) $(${^F:.y=_YACC_FLAGS}) ../$<' mv $(^:.y=.tab.c) $(^:.y=.c) mv $(^:.y=.tab.h) $(^:.y=.h) $(CC) $(CFLAGS_NONANSI) -c $(^:.y=.c) -o $@ %Scanner.o: $(SRC_DIR)/%Scanner.l $(OBJ_DIR)/%Parser.o $(LEX) $($(@F:.o=_LEX_FLAGS)) -t $(SRC_DIR)/$(@:.o=.l) > $(SRC_DIR)/$(@F:.o=.c) $(CC) $(CFLAGS_NONANSI) -c $(SRC_DIR)/$(@F:.o=.c) -o $(OBJ_DIR)/$@ # Rule for making other object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/cif-file-util/0000755007671600274300000000000012231222116020525 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file-util/include/0000755007671600274300000000000012231222116022150 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file-util/include/CifFileUtil.h0000644007671600274300000000324112231222072024461 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #ifndef CIFFILEUTIL_H #define CIFFILEUTIL_H #include #include "DicFile.h" #include "CifFile.h" DicFile* GetDictFile(DicFile* ddlFileP, const std::string& dictFileName, const std::string& dictSdbFileName = std::string(), const bool verbose = false, const eFileMode fileMode = READ_MODE); void CheckDict(DicFile* dictFileP, DicFile* ddlFileP, const string& dictFileName, const bool extraDictChecks = false); void CheckCif(CifFile* cifFileP, DicFile* dictFileP, const string& cifFileName, const bool extraCifChecks = false); DicFile* ParseDict(const std::string& dictFileName, DicFile* ddlFileP = NULL, const bool verbose = false); CifFile* ParseCif(const std::string& fileName, const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = CifFile::STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue, const std::string& parseLogFileName = std::string()); CifFile* ParseCifString(const std::string& cifString, const bool verbose = false, const Char::eCompareType caseSense = Char::eCASE_SENSITIVE, const unsigned int maxLineLength = CifFile::STD_CIF_LINE_LENGTH, const std::string& nullValue = CifString::UnknownValue); /** ** Corrects a CIF file with respect to the following: ** - Sets proper casing of the case-insensitive enumerations ** ** \param[in] dicRef - reference to a dictionary file. The check is ** done against the first block in the dictionary file. ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void DataCorrection(CifFile& cifFile, DicFile& dicRef); #endif core-wrapper-v1.005-prod-src/cif-file-util/include/CifCorrector.h0000644007671600274300000000630012231222072024705 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file CifCorrector.h ** ** CIF corrector class. */ #ifndef CIFCORRECTOR_H #define CIFCORRECTOR_H #include #include #include "DataInfo.h" #include "CifFile.h" class CifCorrector { public: static void MakeOutputCifFileName(std::string& outCifFileName, const std::string& inCifFileName); static CifFile* CreateConfigFile(); CifCorrector(CifFile& cifFile, DataInfo& dataInfo, DataInfo& pdbxDataInfo, CifFile& configFile, const bool verbose = false); ~CifCorrector(); void Correct(); void CheckAliases(); void Write(const std::string& outFileName); static void CorrectEnumsSimple(CifFile& cifFile, DataInfo& dataInfo, const bool verbose = false); private: CifFile& _cifFile; DataInfo& _dataInfo; DataInfo& _pdbxDataInfo; CifFile& _configFile; bool _verbose; ISTable* _configTableP; void ValidateConfigTable(); void RemoveItem(const std::string& item); void CorrectUpperCase(const std::string& item); void RenameItem(const std::string& item, const std::string& refItem); void CorrectValues(const std::string& item, const std::string& itemValue, const std::string& refItemValue); void CorrectEnums(); void CorrectNumericList(const std::string& item); void CorrectNotApplicableValues(); void CorrectMissingValues(const std::string& item, const std::string& refItem); void CorrectLabeling(const std::string& item, const std::string& refItem); void CorrectBadSequence(const std::string& item, const std::string& refCondItem, const std::string& refCondItemValue); static unsigned int FindEnumIndex(const std::string& value, const std::vector& enums); void FixNumericList(std::string& outValue, const std::string& inValue); void FixNotApplicable(std::string& outValue, const std::string& inValue); void FixBadSequence(std::vector& outValues, std::vector, std::vector > >& refMap, std::vector >& confRefValues, Block& block, const unsigned int numRows); void GetSrcValues(vector& srcValues, const vector& srcItems, const vector& prevRefItems, const vector& confValues, Block& block, const unsigned int rowIndex); void GetRefValues(std::vector& refValues, const std::vector& srcItems, const std::vector& srcValues, const std::vector& refItems, Block& block); void GetTableValues(vector& values, const vector& items, Block& block, const unsigned int rowIndex); void CreateRefMap(std::vector, std::vector > >& refMap, const std::string& refCondItem); void ExtractRefValues(std::vector >& refValues, const std::string& refCondItemValue); void GetValuesFromSeparatedString(vector& values, const std::string& valueString, const std::string& sep); void NumberToLetter(char& letter, const unsigned int number); }; #endif core-wrapper-v1.005-prod-src/cif-file-util/lib/0000755007671600274300000000000012231222116021273 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file-util/src/0000755007671600274300000000000012231222116021314 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file-util/src/CifFileUtil.C0000644007671600274300000000676312231222073023575 0ustar vladimirrcsbdev#include #include "RcsbFile.h" #include "CifFile.h" #include "DicFile.h" #include "CifParserBase.h" #include "DICParserBase.h" #include "CifDataInfo.h" #include "CifCorrector.h" #include "CifParentChild.h" #include "CifFileUtil.h" using std::string; DicFile* GetDictFile(DicFile* ddlFileP, const string& dictFileName, const string& dictSdbFileName, const bool verbose, const eFileMode fileMode) { DicFile* dictFileP = NULL; if (!dictFileName.empty()) { // If dictionary text file is specified, fileMode is ignored, as // it is always writeable. dictFileP = ParseDict(dictFileName, ddlFileP, verbose); Block& block = dictFileP->GetBlock(dictFileP->GetFirstBlockName()); CifParentChild cifParentChild(block); cifParentChild.WriteGroupTables(block); return(dictFileP); } if (!dictSdbFileName.empty()) { dictFileP = new DicFile(fileMode, dictSdbFileName, verbose); return(dictFileP); } return(dictFileP); } void CheckDict(DicFile* dictFileP, DicFile* ddlFileP, const string& dictFileName, const bool extraDictChecks) { string relLogFileName; RcsbFile::RelativeFileName(relLogFileName, dictFileName); relLogFileName += "-diag.log"; dictFileP->DataChecking(*ddlFileP, relLogFileName, extraDictChecks); } void CheckCif(CifFile* cifFileP, DicFile* dictFileP, const string& cifFileName, const bool extraCifChecks) { string relLogFileName; RcsbFile::RelativeFileName(relLogFileName, cifFileName); relLogFileName += "-diag.log"; cifFileP->DataChecking(*dictFileP, relLogFileName, false, extraCifChecks); } CifFile* ParseCif(const string& fileName, const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue, const string& parseLogFileName) { CifFile* cifFileP = new CifFile(verbose, caseSense, maxLineLength, nullValue); cifFileP->SetSrcFileName(fileName); CifParser cifParser(cifFileP, verbose); cifParser.Parse(fileName, cifFileP->_parsingDiags, parseLogFileName); return (cifFileP); } CifFile* ParseCifString(const string& cifString, const bool verbose, const Char::eCompareType caseSense, const unsigned int maxLineLength, const string& nullValue) { CifFile* cifFileP = new CifFile(verbose, caseSense, maxLineLength, nullValue); CifParser cifParser(cifFileP, verbose); cifParser.ParseString(cifString, cifFileP->_parsingDiags); return (cifFileP); } DicFile* ParseDict(const string& dictFileName, DicFile* inRefFileP, const bool verbose) { CifFile* refFileP = NULL; DicFile* dictFileP = new DicFile(verbose); dictFileP->SetSrcFileName(dictFileName); if (inRefFileP == NULL) { // DDL file parsing refFileP = dictFileP->GetRefFile(); } else { refFileP = inRefFileP; } DICParser dicParser(dictFileP, refFileP, verbose); dicParser.Parse(dictFileName, dictFileP->_parsingDiags); if (inRefFileP != NULL) { // Compres only if dictionary parsing is done #ifndef VLAD_TMP_DEL_RESOLVE // The existence of Compress() indicates problems. Our code base // should never invoke this method !!!! dictFileP->Compress(refFileP); #endif } else { delete (refFileP); } return (dictFileP); } void DataCorrection(CifFile& cifFile, DicFile& dicRef) { CifDataInfo cifDataInfo(dicRef); CifCorrector::CorrectEnumsSimple(cifFile, cifDataInfo); } core-wrapper-v1.005-prod-src/cif-file-util/src/CifCorrector.C0000644007671600274300000013404012231222073024010 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include "GenCont.h" #include "RcsbFile.h" #include "CifFile.h" #include "DataInfo.h" #include "CifCorrector.h" using std::string; using std::make_pair; using std::cout; using std::cerr; using std::endl; CifCorrector::CifCorrector(CifFile& cifFile, DataInfo& dataInfo, DataInfo& pdbxDataInfo, CifFile& configFile, const bool verbose) : _cifFile(cifFile), _dataInfo(dataInfo), _pdbxDataInfo(pdbxDataInfo), _configFile(configFile), _verbose(verbose) { Block& block = _configFile.GetBlock("cif_corrector"); _configTableP = block.GetTablePtr("config"); if (_configTableP == NULL) { throw EmptyValueException("No configuration table defined.", "CifCorrector::CifCorrector"); } ValidateConfigTable(); } CifCorrector::~CifCorrector() { } void CifCorrector::MakeOutputCifFileName(string& outCifFileName, const string& inCifFileName) { string relInFileName; RcsbFile::RelativeFileName(relInFileName, inCifFileName); outCifFileName = relInFileName + ".corrected"; } CifFile* CifCorrector::CreateConfigFile() { CifFile* configFileP = new CifFile(); configFileP->AddBlock("cif_corrector"); Block& block = configFileP->GetBlock(configFileP->GetFirstBlockName()); ISTable* configTableP = new ISTable("config"); configTableP->AddColumn("oper"); configTableP->AddColumn("item"); configTableP->AddColumn("item_value"); configTableP->AddColumn("ref_item"); configTableP->AddColumn("ref_item_value"); // Note: Order of operations matter. Item names related operations // must come first, followed by value related operations in the order // of complexity (e.g., uppercasing before complex value changes) vector configRow(configTableP->GetNumColumns()); configRow.assign(configRow.size(), CifString::UnknownValue); // Set the items that are to be removed configRow[0] = "remove"; configRow[1] = "_diffrn_source.pdbx_wavelength_list"; configTableP->AddRow(configRow); configRow.assign(configRow.size(), CifString::UnknownValue); // Set the items that are to be renamed configRow[0] = "rename"; configRow[1] = "_struct_asym.ndb_pdb_id"; configRow[3] = "_struct_asym.ndb_PDB_id"; configTableP->AddRow(configRow); configRow.assign(configRow.size(), CifString::UnknownValue); // Set the items that are to be uppercased. This must be the first // operation. configRow[0] = "upper_case"; configRow[1] = "_pdbx_entry_details.compound_details"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_entry_details.source_details"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_entry_details.nonpolymer_details"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_entry_details.sequence_details"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_database_status.dep_release_code_coordinates"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_database_status.dep_release_code_struct_fact"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_database_status.dep_release_code_sequence"; configTableP->AddRow(configRow); configRow[1] = "_ndb_database_status.dep_release_code_struct_fact"; configTableP->AddRow(configRow); configRow[1] = "_ndb_database_status.dep_release_code_coordinates"; configTableP->AddRow(configRow); // Set the items that are to be value changed configRow.assign(configRow.size(), CifString::UnknownValue); configRow[0] = "value_change"; configRow[1] = "_pdbx_entity_name.name_type"; configRow[2] = CifString::InapplicableValue; configRow[4] = "RCSB_NAME"; configTableP->AddRow(configRow); configRow[1] = "_em_assembly.aggregation_state"; configRow[2] = "single particle"; configRow[4] = "PARTICLE"; configTableP->AddRow(configRow); configRow[1] = "_diffrn_radiation.rcsb_diffrn_protocol"; configRow[2] = "SAD"; configRow[4] = "SINGLE WAVELENGTH"; configTableP->AddRow(configRow); configRow[1] = "_ndb_database_status.dep_release_code_sequence"; configRow[2] = "HOLD FOR PUBLICATION"; configRow[4] = "HOLD FOR RELEASE"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_database_status.dep_release_code_coordinates"; configRow[2] = "HOLD FOR RELEASE"; configRow[4] = "HOLD FOR PUBLICATION"; configTableP->AddRow(configRow); configRow[1] = "_pdbx_database_status.dep_release_code_struct_fact"; configRow[2] = "HOLD FOR RELEASE"; configRow[4] = "HOLD FOR PUBLICATION"; configTableP->AddRow(configRow); configRow[1] = "_ndb_database_status.dep_release_code_struct_fact"; configRow[2] = "HOLD FOR RELEASE"; configRow[4] = "HOLD FOR PUBLICATION"; configTableP->AddRow(configRow); configRow[1] = "_ndb_database_status.dep_release_code_coordinates"; configRow[2] = "HOLD FOR RELEASE"; configRow[4] = "HOLD FOR PUBLICATION"; configTableP->AddRow(configRow); // Set the items which numeric list values are to be fixed configRow.assign(configRow.size(), CifString::UnknownValue); configRow[0] = "numeric_list"; configRow[1] = "_diffrn_source.rcsb_wavelength_list"; configTableP->AddRow(configRow); // Set the items which missing values are to be fixed configRow.assign(configRow.size(), CifString::UnknownValue); configRow[0] = "missing_values"; configRow[1] = "_refine_ls_shell.d_res_high"; configRow[3] = "_reflns_shell.d_res_high"; configTableP->AddRow(configRow); // Set the items which labeling are to be fixed configRow.assign(configRow.size(), CifString::UnknownValue); configRow[0] = "labeling"; configRow[1] = "_refine_ls_restr_ncs.dom_id"; configRow[3] = "_struct_ncs_dom.id"; configTableP->AddRow(configRow); // Set the items which bad sequence are to be fixed configRow.assign(configRow.size(), CifString::UnknownValue); configRow[0] = "value_change_complex"; configRow[1] = "_refine_ls_restr_ncs.pdbx_asym_id"; configRow[3] = "_refine_ls_restr_ncs.pdbx_ens_id,_refine_ls_restr_ncs.dom_id;"\ "_refine_ls_restr_ncs.pdbx_ens_id,_refine_ls_restr_ncs.dom_id|"\ "_struct_ncs_dom.pdbx_ens_id,_struct_ncs_dom.id;"\ "_struct_ncs_dom.details|"\ "_struct_asym.ndb_PDB_id,_struct_asym.ndb_type;_struct_asym.id"; configRow[4] = ".,.;"\ ".,.;"\ ".,ATOMP"; configTableP->AddRow(configRow); block.WriteTable(configTableP); return (configFileP); } // End of CifCorrector::CreateConfigFile() void CifCorrector::Correct() { for (unsigned int confRowI = 0; confRowI < _configTableP->GetNumRows(); ++confRowI) { const string& oper = (*_configTableP)(confRowI, "oper"); const string& item = (*_configTableP)(confRowI, "item"); const string& itemValue = (*_configTableP)(confRowI, "item_value"); const string& refItem = (*_configTableP)(confRowI, "ref_item"); const string& refItemValue = (*_configTableP)(confRowI, "ref_item_value"); if (oper == "upper_case") CorrectUpperCase(item); else if (oper == "rename") RenameItem(item, refItem); else if (oper == "remove") RemoveItem(item); else if (oper == "value_change") CorrectValues(item, itemValue, refItemValue); else if (oper == "numeric_list") CorrectNumericList(item); else if (oper == "missing_values") CorrectMissingValues(item, refItem); else if (oper == "labeling") CorrectLabeling(item, refItem); else if (oper == "value_change_complex") CorrectBadSequence(item, refItem, refItemValue); else cerr << "Warning: Bad operation \"" << oper << "\" in row# " << confRowI + 1 << " of table \"" << _configTableP->GetName() << "\"" << endl; } CorrectNotApplicableValues(); CorrectEnums(); } // End of CifCorrector::Correct() void CifCorrector::CheckAliases() { // Get list of all categories in the CIF file Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); vector catNames; block.GetTableNames(catNames); for (unsigned int catI = 0; catI < catNames.size(); ++catI) { // Get category table pointer. ISTable* catTableP = block.GetTablePtr(catNames[catI]); // Get category attributes. const vector& attrNames = catTableP->GetColumnNames(); for (unsigned int attrI = 0; attrI < attrNames.size(); ++attrI) { // Make a CIF item. string item; CifString::MakeCifItem(item, catNames[catI], attrNames[attrI]); // Is it in internal? if (!_dataInfo.IsItemDefined(item)) { cerr << "Warning: Item \"" << item << "\" is not defined in "\ "the internal dictionary." << endl; // Is it in PDBx dictionary? if (_pdbxDataInfo.IsItemDefined(item)) { const vector& aliases = _dataInfo.GetItemAttribute(item, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); if (aliases.empty() || aliases[0].empty()) { // No alias. cerr << "Warning: Item \"" << item << "\" is "\ "defined in the PDBx dictionary but does not "\ "have an alias." << endl; } } else { // Unknown item. cerr << "Warning: Item \"" << item << "\" is not "\ "defined either in the internal or in the PDBx "\ "dictionary." << endl; } } // if (item not in internal dictionary) } // for (all attributes) } // for (all categories) } void CifCorrector::CorrectUpperCase(const string& item) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } // From item name, get category name string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif return; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { string cellValue = (*catTableP)(rowI, attribName); if (CifString::IsEmptyValue(cellValue)) { continue; } String::UpperCase(cellValue); catTableP->UpdateCell(rowI, attribName, cellValue); if (_verbose) { cout << "Info: Uppercasing item \"" << item << "\" to make it \"" << cellValue << "\"" << endl; } } // for (all rows in category table) } // End of CifCorrector::CorrectUpperCase() void CifCorrector::RenameItem(const string& item, const string& refItem) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } if (!_dataInfo.IsItemDefined(refItem)) { cerr << "Warning: Item \"" << refItem << "\" is not defined in the "\ "internal dictionary." << endl; return; } // From item name, get category name string catName; CifString::GetCategoryFromCifItem(catName, item); // From reference item name, get category name string refCatName; CifString::GetCategoryFromCifItem(refCatName, refItem); if (catName != refCatName) { cerr << "Warning: Cannot rename item \"" << item << "\" to item \"" << refItem << "\", since they belong to different categories." << endl; return; } Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif return; } string refAttribName; CifString::GetItemFromCifItem(refAttribName, refItem); // Check to see if column is present if (catTableP->IsColumnPresent(refAttribName)) { cerr << "Warning: Table \"" << catName << "\" already has "\ "column \"" << refAttribName << "\"." << endl; return; } if (_verbose) { cout << "Info: Renaming item \"" << item << "\""; } catTableP->RenameColumn(attribName, refAttribName); if (_verbose) { cout << " to \"" << refItem << "\"" << endl; } } // End of CifCorrector::RenameItem() void CifCorrector::RemoveItem(const string& item) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } // From item name, get category name string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif return; } catTableP->DeleteColumn(attribName); if (_verbose) { cout << "Info: Deleting item \"" << item << "\"" << endl; } } // End of CifCorrector::RemoveItem() void CifCorrector::CorrectValues(const string& item, const string& itemValue, const string& refItemValue) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } // From item name, get category name string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif return; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); if (currCellValue != itemValue) { continue; } catTableP->UpdateCell(rowI, attribName, refItemValue); if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << itemValue << "\" to \"" << refItemValue << "\"" << endl; } } // for (all rows in category table) } // End of CifCorrector::CorrectValues() void CifCorrector::CorrectEnums() { // Get list of all categories in the CIF file Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); vector catNames; block.GetTableNames(catNames); for (unsigned int catI = 0; catI < catNames.size(); ++catI) { const string& catName = catNames[catI]; // Get category table pointer. ISTable* catTableP = block.GetTablePtr(catName); // Get category attributes. const vector& attrNames = catTableP->GetColumnNames(); for (unsigned int attrI = 0; attrI < attrNames.size(); ++attrI) { const string& attribName = attrNames[attrI]; // Make a CIF item. string item; CifString::MakeCifItem(item, catName, attribName); if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETE cerr << "Warning: Item \"" << item << "\" is not defined in "\ "the internal dictionary." << endl; #endif } // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif continue; } vector enums = _dataInfo.GetItemAttribute(item, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); if (enums.empty()) { enums = _pdbxDataInfo.GetItemAttribute(item, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); } // Check if the attribute is defined as an enumeration if (enums.empty()) { #ifdef VLAD_DELETE cerr << "Warning: Item \"" << item << "\" does not have "\ "enumerations defined." << endl; #endif continue; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); // Find what enumeration it is to be replaced with by finding // enumInd within enumerations. unsigned int enumInd = CifCorrector::FindEnumIndex(currCellValue, enums); if (enumInd == enums.size()) { // No enumerations fix is done continue; } if (currCellValue == enums[enumInd]) { continue; } if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, enums[enumInd]); if (_verbose) { cout << " to \"" << enums[enumInd] << "\"" << endl; } } // for (all rows in category table) } // for (all attributes of a category) } // for (all categories in CIF file) } // End of CifCorrector::CorrectEnums() void CifCorrector::CorrectNumericList(const string& item) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } // From item name, get category name string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not have "\ "column \"" << attribName << "\"." << endl; #endif return; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); string fixedCellValue; FixNumericList(fixedCellValue, currCellValue); if (fixedCellValue == currCellValue) { // No fix is done continue; } if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, fixedCellValue); if (_verbose) { cout << " to \"" << fixedCellValue << "\"" << endl; } } // for (all rows in category table) } // End of CifCorrector::CorrectNumericList() void CifCorrector::CorrectNotApplicableValues() { // Get list of all categories in the CIF file Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); vector catNames; block.GetTableNames(catNames); for (unsigned int catI = 0; catI < catNames.size(); ++catI) { const string& catName = catNames[catI]; // Get category table pointer. ISTable* catTableP = block.GetTablePtr(catName); // Get category attributes. const vector& attrNames = catTableP->GetColumnNames(); for (unsigned int attrI = 0; attrI < attrNames.size(); ++attrI) { const string& attribName = attrNames[attrI]; // Make a CIF item. string item; CifString::MakeCifItem(item, catName, attribName); if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in "\ "the internal dictionary." << endl; #endif } // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not have "\ "column \"" << attribName << "\"." << endl; #endif continue; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); string fixedCellValue; FixNotApplicable(fixedCellValue, currCellValue); if (fixedCellValue == currCellValue) { // No fix is done continue; } if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, fixedCellValue); if (_verbose) { cout << " to \"" << fixedCellValue << "\"" << endl; } } // for (all rows in category table) } // for (all attributes of a category) } // for (all categories in CIF file) } // End of CifCorrector::CorrectNotApplicableValues() void CifCorrector::CorrectMissingValues(const string& item, const string& refItem) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } if (!_dataInfo.IsItemDefined(refItem)) { cerr << "Warning: Item \"" << refItem << "\" is not defined in the "\ "internal dictionary." << endl; return; } string firstCat; CifString::GetCategoryFromCifItem(firstCat, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* firstCatTableP = block.GetTablePtr(firstCat); if (firstCatTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << firstCat << "\" not found." << endl; #endif return; } string secondCat; CifString::GetCategoryFromCifItem(secondCat, refItem); // Get a pointer to a category table ISTable* secondCatTableP = block.GetTablePtr(secondCat); if (secondCatTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << secondCat << "\" not found." << endl; #endif return; } if ((firstCatTableP->GetNumRows() > 1) || (secondCatTableP->GetNumRows() > 1)) { cerr << "One of the tables has more than one row. Cannot fix "\ "missing values." << endl; return; } // From item name, get attribute name string firstAttrib; CifString::GetItemFromCifItem(firstAttrib, item); // Check to see if column is present if (!firstCatTableP->IsColumnPresent(firstAttrib)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << firstCat << "\" does not have "\ "column \"" << firstAttrib << "\"." << endl; #endif return; } // From item name, get attribute name string secondAttrib; CifString::GetItemFromCifItem(secondAttrib, refItem); // Check to see if column is present if (!secondCatTableP->IsColumnPresent(secondAttrib)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << secondCat << "\" does not have "\ "column \"" << secondAttrib << "\"." << endl; #endif return; } const string& firstValue = (*firstCatTableP)(0, firstAttrib); const string& secondValue = (*secondCatTableP)(0, secondAttrib); bool firstValueUnknown = CifString::IsUnknownValue(firstValue); bool secondValueUnknown = CifString::IsUnknownValue(secondValue); if (firstValueUnknown && secondValueUnknown) { cerr << "Warning: Both values unknown. Cannot fix missing "\ "values." << endl; return; } if (secondValueUnknown) { if (_verbose) { cout << "Info: Changing item \"" << refItem << "\" value from \"" << secondValue << "\""; } secondCatTableP->UpdateCell(0, secondAttrib, firstValue); if (_verbose) { cout << " to \"" << firstValue << "\"" << endl; } } if (firstValueUnknown) { if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << firstValue << "\""; } firstCatTableP->UpdateCell(0, firstAttrib, secondValue); if (_verbose) { cout << " to \"" << secondValue << "\"" << endl; } } } // End of CifCorrector::CorrectMissingValues() void CifCorrector::CorrectLabeling(const string& item, const string& refItem) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } if (!_dataInfo.IsItemDefined(refItem)) { cerr << "Warning: Item \"" << refItem << "\" is not defined in the "\ "internal dictionary." << endl; return; } string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } string refCat; CifString::GetCategoryFromCifItem(refCat, refItem); // Get a pointer to a category table ISTable* refCatTableP = block.GetTablePtr(refCat); if (refCatTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << refCat << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not have "\ "column \"" << attribName << "\"." << endl; #endif return; } // From item name, get attribute name string fromAttrib; CifString::GetItemFromCifItem(fromAttrib, refItem); // Check to see if column is present if (!refCatTableP->IsColumnPresent(fromAttrib)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << refCat << "\" does not have "\ "column \"" << fromAttrib << "\"." << endl; #endif return; } // VLAD-TODO Check if all values equal to 1 for (unsigned int rowI = 0, fromRowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); const string& itemValue = (*refCatTableP)(fromRowI, fromAttrib); if (currCellValue != itemValue) { if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, itemValue); if (_verbose) { cout << " to \"" << itemValue << "\"" << endl; } } ++fromRowI; if (fromRowI == refCatTableP->GetNumRows()) { fromRowI = 0; } } // for (every row) } // End of CifCorrector::CorrectLabeling() void CifCorrector::CorrectBadSequence(const string& item, const string& refCondItem, const string& refCondItemValue) { if (!_dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETED cerr << "Warning: Item \"" << item << "\" is not defined in the "\ "internal dictionary." << endl; #endif } string catName; CifString::GetCategoryFromCifItem(catName, item); Block& block = _cifFile.GetBlock(_cifFile.GetFirstBlockName()); // Get a pointer to a category table ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // From item name, get attribute name string attribName; CifString::GetItemFromCifItem(attribName, item); // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not have "\ "column \"" << attribName << "\"." << endl; #endif return; } // Make this to operate on the whole column. Though you will not gain // performance vector, vector > > refMap; vector > refValues; CreateRefMap(refMap, refCondItem); ExtractRefValues(refValues, refCondItemValue); // IMPLEMENT // VerifyRefs(refMap, refValues); vector fixedCellValues; FixBadSequence(fixedCellValues, refMap, refValues, block, catTableP->GetNumRows()); if (fixedCellValues.size() != catTableP->GetNumRows()) { // No fix is done. Something is wrong with references. return; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); const string& fixedCellValue = fixedCellValues[rowI]; if (fixedCellValue.empty()) { // No fix is done. Something is wrong with references. continue; } if (fixedCellValue == currCellValue) { // No fix is done continue; } if (_verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, fixedCellValue); if (_verbose) { cout << " to \"" << fixedCellValue << "\"" << endl; } } // for (all rows in category table) } // End of CifCorrector::CorrectBadSequence() void CifCorrector::Write(const string& outFileName) { _cifFile.Write(outFileName); } void CifCorrector::CorrectEnumsSimple(CifFile& cifFile, DataInfo& dataInfo, const bool verbose) { // Get list of all categories in the CIF file Block& block = cifFile.GetBlock(cifFile.GetFirstBlockName()); vector catNames; block.GetTableNames(catNames); for (unsigned int catI = 0; catI < catNames.size(); ++catI) { const string& catName = catNames[catI]; // Get category table pointer. ISTable* catTableP = block.GetTablePtr(catName); // Get category attributes. const vector& attrNames = catTableP->GetColumnNames(); for (unsigned int attrI = 0; attrI < attrNames.size(); ++attrI) { const string& attribName = attrNames[attrI]; // Make a CIF item. string item; CifString::MakeCifItem(item, catName, attribName); if (!dataInfo.IsItemDefined(item)) { #ifdef VLAD_DELETE cerr << "Warning: Item \"" << item << "\" is not defined in "\ "the internal dictionary." << endl; #endif } // Check to see if column is present if (!catTableP->IsColumnPresent(attribName)) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" does not "\ "have column \"" << attribName << "\"." << endl; #endif continue; } vector enums = dataInfo.GetItemAttribute(item, CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_VALUE); // Check if the attribute is defined as an enumeration if (enums.empty()) { #ifdef VLAD_DELETE cerr << "Warning: Item \"" << item << "\" does not have "\ "enumerations defined." << endl; #endif continue; } for (unsigned int rowI = 0; rowI < catTableP->GetNumRows(); ++rowI) { const string& currCellValue = (*catTableP)(rowI, attribName); // Find what enumeration it is to be replaced with by finding // enumInd within enumerations. unsigned int enumInd = CifCorrector::FindEnumIndex(currCellValue, enums); if (enumInd == enums.size()) { // No enumerations fix is done continue; } if (currCellValue == enums[enumInd]) { continue; } if (verbose) { cout << "Info: Changing item \"" << item << "\" value from \"" << currCellValue << "\""; } catTableP->UpdateCell(rowI, attribName, enums[enumInd]); if (verbose) { cout << " to \"" << enums[enumInd] << "\"" << endl; } } // for (all rows in category table) } // for (all attributes of a category) } // for (all categories in CIF file) } // End of CifCorrector::CorrectEnumsSimple() void CifCorrector::ValidateConfigTable() { if (_configTableP == NULL) { return; } if (!_configTableP->IsColumnPresent("oper")) { throw NotFoundException("Table \"" + _configTableP->GetName() + "\" is missing attribute \"oper\".", "CifCorrector::ValidateConfigTable"); } if (!_configTableP->IsColumnPresent("item")) { throw NotFoundException("Table \"" + _configTableP->GetName() + "\" is missing attribute \"item\".", "CifCorrector::ValidateConfigTable"); } if (!_configTableP->IsColumnPresent("item_value")) { throw NotFoundException("Table \"" + _configTableP->GetName() + "\" is missing attribute \"item_value\".", "CifCorrector::ValidateConfigTable"); } if (!_configTableP->IsColumnPresent("ref_item")) { throw NotFoundException("Table \"" + _configTableP->GetName() + "\" is missing attribute \"ref_item\".", "CifCorrector::ValidateConfigTable"); } if (!_configTableP->IsColumnPresent("ref_item_value")) { throw NotFoundException("Table \"" + _configTableP->GetName() + "\" is missing attribute \"ref_item_value\".", "CifCorrector::ValidateConfigTable"); } } unsigned int CifCorrector::FindEnumIndex(const string& value, const vector& enums) { for (unsigned int enumI = 0; enumI < enums.size(); ++enumI) { string modValue; String::RemoveWhiteSpace(value, modValue); String::LowerCase(modValue); string modEnum; String::RemoveWhiteSpace(enums[enumI], modEnum); String::LowerCase(modEnum); if (modValue == modEnum) { return (enumI); } } return (enums.size()); } void CifCorrector::FixNumericList(string& outValue, const string& inValue) { outValue = inValue; if (inValue.empty()) { return; } // Replace semicolons with commas string::size_type semColInd = 0; while (semColInd != string::npos) { // VLAD - BUG semColInd + 1, but what to do with 0 index semColInd = outValue.find(';', semColInd); if (semColInd != string::npos) { outValue[semColInd] = ','; } } } void CifCorrector::FixNotApplicable(string& outValue, const string& inValue) { if ((inValue == "N/A") || (inValue == "n/a") || (inValue == "N.A.") || (inValue == "n.a.")) { outValue = CifString::UnknownValue; } else { outValue = inValue; } } void CifCorrector::FixBadSequence(vector& outValues, vector, vector > > & refMap, vector >& confRefValues, Block& block, const unsigned int numRows) { outValues.clear(); vector prevRefValues; vector currRefValues; for (unsigned int rowI = 0; rowI < numRows; ++rowI) { for (unsigned int refI = 1; refI < refMap.size(); ++refI) { const vector& currSrcItems = refMap[refI].first; const vector& currRefItems = refMap[refI].second; const vector& prevRefItems = refMap[refI - 1].second; GetSrcValues(prevRefValues, currSrcItems, prevRefItems, confRefValues[refI], block, rowI); if (prevRefValues.empty()) { return; } GetRefValues(currRefValues, currSrcItems, prevRefValues, currRefItems, block); if (currRefValues.empty()) { return; } prevRefValues = currRefValues; if (refI == refMap.size() - 1) { outValues.push_back(currRefValues[0]); } } } } void CifCorrector::GetSrcValues(vector& srcValues, const vector& srcItems, const vector& prevRefItems, const vector& confValues, Block& block, const unsigned int rowIndex) { srcValues.clear(); if (srcItems.size() != confValues.size()) { // VLAD - CORRECT THIS NOT TO THROW BUT TO INFORM USER throw InvalidStateException("Src items and conf values diff size.", "CifCorrector::GetSrcValues"); } vector tablePrevRefItemsValues; GetTableValues(tablePrevRefItemsValues, prevRefItems, block, rowIndex); if (tablePrevRefItemsValues.empty()) { return; } for (unsigned int itemI = 0; itemI < srcItems.size(); ++itemI) { if (confValues[itemI] == CifString::InapplicableValue) srcValues.push_back(tablePrevRefItemsValues[itemI]); else srcValues.push_back(confValues[itemI]); } } void CifCorrector::GetRefValues(vector& refValues, const vector& srcItems, const vector& srcValues, const vector& refItems, Block& block) { refValues.clear(); // All source items must be in the same category. Here, the first // item is used to get the category name. string catName; CifString::GetCategoryFromCifItem(catName, srcItems[0]); ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } // Prepare source attributes that will be searched vector srcAttribs(srcItems.size()); for (unsigned int itemI = 0; itemI < srcItems.size(); ++itemI) { CifString::GetItemFromCifItem(srcAttribs[itemI], srcItems[itemI]); } // Search for values unsigned int found = catTableP->FindFirst(srcValues, srcAttribs); if (found == catTableP->GetNumRows()) { cerr << "ERROR: Table \"" << catName << "\" does not have these "\ "values:" << endl; for (unsigned int itemI = 0; itemI < srcAttribs.size(); ++itemI) { cerr << "\"" << srcAttribs[itemI] << "\" = \"" << srcValues[itemI] << "\"" << endl; } return; } vector refAttribs(refItems.size()); for (unsigned int refI = 0; refI < refItems.size(); ++refI) { CifString::GetItemFromCifItem(refAttribs[refI], refItems[refI]); } for (unsigned int refI = 0; refI < refAttribs.size(); ++refI) { refValues.push_back((*catTableP)(found, refAttribs[refI])); } } void CifCorrector::CreateRefMap( vector, vector > >& refMap, const string& refCondItem) { refMap.clear(); vector refStrings; GetValuesFromSeparatedString(refStrings, refCondItem, "|"); for (unsigned int refI = 0; refI < refStrings.size(); ++refI) { vector srcDstString; GetValuesFromSeparatedString(srcDstString, refStrings[refI], ";"); if (srcDstString.size() != 2) { // VLAD - CORRECT THIS NOT TO THROW BUT TO INFORM USER throw InvalidStateException("Wrong syntax in table.", "CifCorrector::CreateRefMap"); } vector srcString; GetValuesFromSeparatedString(srcString, srcDstString[0], ","); vector dstString; GetValuesFromSeparatedString(dstString, srcDstString[1], ","); refMap.push_back(make_pair(srcString, dstString)); } } void CifCorrector::ExtractRefValues(vector >& refValues, const string& refCondItemValue) { refValues.clear(); vector refStrings; GetValuesFromSeparatedString(refStrings, refCondItemValue, ";"); for (unsigned int refI = 0; refI < refStrings.size(); ++refI) { vector valString; GetValuesFromSeparatedString(valString, refStrings[refI], ","); refValues.push_back(valString); } } void CifCorrector::GetTableValues(vector& values, const vector& items, Block& block, const unsigned int rowIndex) { values.clear(); // All items must be in the same category. Here, the first // item is used to get the category name. string catName; CifString::GetCategoryFromCifItem(catName, items[0]); ISTable* catTableP = block.GetTablePtr(catName); if (catTableP == NULL) { #ifdef VLAD_DELETED cerr << "Warning: Table \"" << catName << "\" not found." << endl; #endif return; } for (unsigned int itemI = 0; itemI < items.size(); ++itemI) { string attrib; CifString::GetItemFromCifItem(attrib, items[itemI]); if (!catTableP->IsColumnPresent(attrib)) { cerr << "ERROR: Table \"" << catName << "\" does not "\ "have column \"" << attrib << "\"." << endl; values.clear(); return; } values.push_back((*catTableP)(rowIndex, attrib)); } } void CifCorrector::GetValuesFromSeparatedString(vector& values, const string& valueString, const string& sep) { values.clear(); if (valueString.empty()) { return; } string::size_type sepInd = 0; string::size_type valueStartInd = 0; while (sepInd != string::npos) { sepInd = valueString.find(sep, sepInd + 1); if (sepInd != string::npos) { // VLAD-BUG !!! ".,." fails to be parsed //if (valueStartInd != (sepInd - 1)) { values.push_back(valueString.substr(valueStartInd, sepInd - valueStartInd)); valueStartInd = sepInd + 1; } } else { values.push_back(valueString.substr(valueStartInd)); } } } // VLAD - MOVE OR DELETE void CifCorrector::NumberToLetter(char& letter, const unsigned int number) { if (number > ('Z' - 'A')) { throw InvalidStateException("Invalid ASCII code offset \"" + String::IntToString(number) + "\"", "CifCorrector::NumberToLetter"); } letter = 'A' + number; } core-wrapper-v1.005-prod-src/cif-file-util/obj/0000755007671600274300000000000012231222116021277 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cif-file-util/SConscript0000644007671600274300000000167612231222073022553 0ustar vladimirrcsbdev# # SConscript for cif-file-util # Updated: Aug 16, 2006 - Jdw # Mar 30, 2011 - jdw clone environment # Import('env') env=env.Clone() # #if (len(env.subst('$MYDEBUG')) > 0): # dict = env.Dictionary() # for k,v in dict.items(): # print k, " = ", str(v) # libName = 'cif-file-util' libSrcList =['src/CifFileUtil.C', 'src/CifCorrector.C'] libObjList = [s.replace('.C','.o') for s in libSrcList] # libIncList =['include/CifFileUtil.h', 'include/CifCorrector.h'] myLib=env.Library(libName,libSrcList) # # env.Install(env.subst('$MY_INCLUDE_INSTALL_PATH'),libIncList) env.Alias('install-include',env.subst('$MY_INCLUDE_INSTALL_PATH')) # env.Install(env.subst('$MY_LIB_INSTALL_PATH'),myLib) env.Alias('install-lib',env.subst('$MY_LIB_INSTALL_PATH')) # env.Install(env.subst('$MY_OBJ_INSTALL_PATH'),libObjList) env.Alias('install-obj',env.subst('$MY_OBJ_INSTALL_PATH')) # env.Default('install-include','install-obj','install-lib') # core-wrapper-v1.005-prod-src/cif-file-util/Makefile0000644007671600274300000000720112231222073022167 0ustar vladimirrcsbdev# # COMMON module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries ALL_DEP_LIBS = # Module libraries MOD_LIB = cif-file-util.a # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_REGULAR_FILES = CifFileUtil.ext \ CifCorrector.ext BASE_TEMPLATE_FILES = BASE_FILES = $(BASE_REGULAR_FILES) $(BASE_TEMPLATE_FILES) # Base template source files. Replace ".ext" with ".C" BASE_TEMPLATE_SRC_FILES = ${BASE_TEMPLATE_FILES:.ext=.C} # Source files. Replace ".ext" with ".C" SRC_FILES = ${BASE_FILES:.ext=.C} # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_FILES:.ext=.h} EXTRA_HEADER_FILES = HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Install agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES); @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) $(L_MOD_LIB): $(OBJ_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/dict-obj-file/0000755007671600274300000000000012231222116020504 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/test/0000755007671600274300000000000012231222116021463 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/test/mmcif_std.odb0000644007671600274300001024000012231222074024116 0ustar vladimirrcsbdev¼N¬ `MV1^M Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared0.00.0.0.0_atom_site_B_equiv_geom_mean cif_core.dic2.0.1 _atom_site.B_equiv_geom_mean_esd_atom_site.U_equiv_geom_meanassociated_esdconversion_constantesd# u The standard uncertainty (estimated standard deviation) of _atom_site.B_equiv_geom_mean.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site.B_equiv_geom_mean_atom_site.U_equiv_geom_meanassociated_valueconversion_constant#ä Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site_B_iso_or_equiv cif_core.dic2.0.1_atom_site.B_iso_or_equiv_esd_atom_site.U_iso_or_equivassociated_esdconversion_constantesd# !"#$%r The standard uncertainty (estimated standard deviation) of _atom_site.B_iso_or_equiv.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site.B_iso_or_equiv_atom_site.U_iso_or_equiv_esdassociated_valueconversion_constant#'()*+,-. The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_x cif_core.dic2.0.1_atom_site.Cartn_y_atom_site.Cartn_z_atom_site.Cartn_x_esdassociated_esdcartesian_coordinateesd#0123456789:;<=k The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_x.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_y_esd_atom_site.Cartn_z_esd_atom_site.Cartn_xassociated_valuecartesian_coordinate_esd#?@ABCDEFGH The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_y cif_core.dic2.0.1_atom_site.Cartn_x_atom_site.Cartn_z_atom_site.Cartn_y_esdassociated_esdcartesian_coordinateesd#JKLMNOPQRSTUVWk The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_y.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_x_esd_atom_site.Cartn_z_esd_atom_site.Cartn_yassociated_valuecartesian_coordinate_esd#YZ[\]^_`ab The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_z cif_core.dic2.0.1_atom_site.Cartn_x_atom_site.Cartn_y_atom_site.Cartn_z_esdassociated_esdcartesian_coordinateesd#defghijklmnopqk The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_z.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_x_esd_atom_site.Cartn_y_esd_atom_site.Cartn_zassociated_valuecartesian_coordinate_esd#stuvwxyz{|J Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared10.00.00.010.010.00.0_atom_site_U_equiv_geom_mean cif_core.dic2.0.1 _atom_site.U_equiv_geom_mean_esd_atom_site.B_equiv_geom_meanassociated_esdconversion_constantesd#~€‚ƒ„…†‡ˆ‰Š‹u The standard uncertainty (estimated standard deviation) of _atom_site.U_equiv_geom_mean.q~,float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnospangstroms_squared _atom_site.U_equiv_geom_mean_atom_site.B_equiv_geom_meanassociated_valueconversion_constant #Ž‘’“”ë Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_squaredain10.00.00.0ia10.010.00.0o_atom_site_U_iso_or_equiv cif_core.dic2.0.10-9_atom_site.U_iso_or_equiv_esd_atom_site.B_iso_or_equivassociated_esdconversion_constantesdB#–—˜™š›œžŸ ¡¢£r The standard uncertainty (estimated standard deviation) of _atom_site.U_iso_or_equiv.c floatcemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoatangstroms_squared a_atom_site.U_iso_or_equiv_atom_site.B_iso_or_equiv_esdsuassociated_valueconversion_constant #¥¦§¨©ª«¬˜ The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mnobe_atom_site_Wyckoff_symbolrti cif_core.dic2.0.1loa#®¯°±²³´µ{ A standard code used to describe the type of atomic displacement parameters used for the site.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site_adp_type cif_core.dic2.3 _atom_site.thermal_displace_type alternateUaniUisoUovlUmpeBaniBisoBovl  anisotropic Uijisotropic Uoverall Umultipole expansion Uanisotropic Bijisotropic Boverall B[#·¸¹º»¼½¾¿ÀÁÂÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.stfloatainnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomb8pi2_angstroms_squared*[_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.B[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd#ÄÅÆÇÈÉÊËÌÍq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][1].es.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squaredto  _atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix #ÏÐÑÒÓÔÕÖ×Î The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.B[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivezmatrixatesd#ÙÚÛÜÝÞßàáâq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][2]. floatsqunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoet8pi2_angstroms_squaredU~  _atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive_matrix#äåæçèéêëìÎ The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.= floate cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Fno X8pi2_angstroms_squared C_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveatomatrixr_esdt#îïðñòóôõö÷q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][3].cerfloatatenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared[0  _atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix #ùúûüýþÿÎ The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float[1]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoct8pi2_angstroms_squared _atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.B[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive_SIesdP#   q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][2].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso# Î The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,noea8pi2_angstroms_squaredm _atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.B[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSIesdP# q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][3].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso#"#$%&'()*Î The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,noea8pi2_angstroms_squaredm _atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.B[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSIesdP#,-./012345q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[3][3].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso#789:;<=>? The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.ufloat_exnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared_atom_site.aniso_U[1][1]_esd_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive thmatrixpaesdg#ABCDEFGHIJq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][1].anifloatlacnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no eangstroms_squaredtri  _atom_site.aniso_U[1][1]_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveematrix?i#LMNOPQRST The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.ofloatropnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno_cangstroms_squaredtal_atom_site.aniso_U[1][2]_esd_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveh aesdh#VWXYZ[\]^q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][2].tesfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Anoatangstroms_squaredppe  _atom_site.aniso_U[1][2]_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivermatrixsp#`abcdefgh The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.)float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano3]angstroms_squaredesd_atom_site.aniso_U[1][3]_esd_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd#jklmnopqrsq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][3].ij^float~i~numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anongangstroms_squared ma  _atom_site.aniso_U[1][3]_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixme#uvwxyz{|} The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. floatndanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]noangstroms_squared_atom_site.aniso_U[2][2]_esd_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesdv#€‚ƒ„…†‡ˆq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][2].float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Unopeangstroms_squaredor   _atom_site.aniso_U[2][2]_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivetmatrix #Š‹ŒŽ‘’ The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. float stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?1noangstroms_squared_atom_site.aniso_U[2][3]_esd_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesdv#”•–—˜™š›œq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][3].float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Unopeangstroms_squaredor   _atom_site.aniso_U[2][3]_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivetmatrix #Ÿ ¡¢£¤¥¦§ The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.tfloatainnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared+)[_atom_site.aniso_U[3][3]_esd_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixueesdc#©ª«¬­®¯°±²q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[3][3]. ThfloatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noucangstroms_squared t  _atom_site.aniso_U[3][3]_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSO#´µ¶·¸¹º»¼q Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.y rfloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no1.01.0om.1.0_atom_site_anisotrop.ratio.aalternate_exclusivea#¾¿ÀÁÂÃÄÅÆÁ The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given.intnumb-?[0-9]+no800880_atom_site_attached_hydrogensy ( cif_core.dic2.0.1 214i water oxygenhydroxyl oxygenammonium nitrogen#ÈÉÊËÌÍÎÏÐÑÒÓß An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure.ecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesrmm_atom_site_auth_label$$$##&&$$$&&&&!$$$$_geom_angle.atom_site_auth_asym_id_1_geom_angle.atom_site_auth_asym_id_2_geom_angle.atom_site_auth_asym_id_3_geom_bond.atom_site_auth_asym_id_1_geom_bond.atom_site_auth_asym_id_2_geom_contact.atom_site_auth_asym_id_1_geom_contact.atom_site_auth_asym_id_2_geom_hbond.atom_site_auth_asym_id_A_geom_hbond.atom_site_auth_asym_id_D_geom_hbond.atom_site_auth_asym_id_H_geom_torsion.atom_site_auth_asym_id_1_geom_torsion.atom_site_auth_asym_id_2_geom_torsion.atom_site_auth_asym_id_3_geom_torsion.atom_site_auth_asym_id_4_struct_conf.beg_auth_asym_id_struct_conf.end_auth_asym_id_struct_conn.ptnr1_auth_asym_id_struct_conn.ptnr2_auth_asym_id_struct_mon_nucl.auth_asym_id_struct_mon_prot.auth_asym_id_struct_mon_prot_cis.auth_asym_id_struct_ncs_dom_lim.beg_auth_asym_id_struct_ncs_dom_lim.end_auth_asym_id_struct_sheet_range.beg_auth_asym_id_struct_sheet_range.end_auth_asym_id_struct_site_gen.auth_asym_id[+#ÕÖרÙÚÛß An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure.vatcodetrchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label$$$##&&$$$&&&&,,,,_geom_angle.atom_site_auth_atom_id_1_geom_angle.atom_site_auth_atom_id_2_geom_angle.atom_site_auth_atom_id_3_geom_bond.atom_site_auth_atom_id_1_geom_bond.atom_site_auth_atom_id_2_geom_contact.atom_site_auth_atom_id_1_geom_contact.atom_site_auth_atom_id_2_geom_hbond.atom_site_auth_atom_id_A_geom_hbond.atom_site_auth_atom_id_D_geom_hbond.atom_site_auth_atom_id_H_geom_torsion.atom_site_auth_atom_id_1_geom_torsion.atom_site_auth_atom_id_2_geom_torsion.atom_site_auth_atom_id_3_geom_torsion.atom_site_auth_atom_id_4_struct_conn.ptnr1_auth_atom_id_struct_conn.ptnr2_auth_atom_id_struct_sheet_hbond.range_1_beg_auth_atom_id_struct_sheet_hbond.range_1_end_auth_atom_id_struct_sheet_hbond.range_2_beg_auth_atom_id_struct_sheet_hbond.range_2_end_auth_atom_id_struct_site_gen.auth_atom_idtan#ÝÞßàáâãß An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_auth_labelb$$$##&&$$$&&&&!$$$$_geom_angle.atom_site_auth_comp_id_1_geom_angle.atom_site_auth_comp_id_2_geom_angle.atom_site_auth_comp_id_3_geom_bond.atom_site_auth_comp_id_1_geom_bond.atom_site_auth_comp_id_2_geom_contact.atom_site_auth_comp_id_1_geom_contact.atom_site_auth_comp_id_2_geom_hbond.atom_site_auth_comp_id_A_geom_hbond.atom_site_auth_comp_id_D_geom_hbond.atom_site_auth_comp_id_H_geom_torsion.atom_site_auth_comp_id_1_geom_torsion.atom_site_auth_comp_id_2_geom_torsion.atom_site_auth_comp_id_3_geom_torsion.atom_site_auth_comp_id_4_struct_conf.beg_auth_comp_id_struct_conf.end_auth_comp_id_struct_conn.ptnr1_auth_comp_id_struct_conn.ptnr2_auth_comp_id_struct_mon_nucl.auth_comp_id_struct_mon_prot.auth_comp_id_struct_mon_prot_cis.auth_comp_id_struct_ncs_dom_lim.beg_auth_comp_id_struct_ncs_dom_lim.end_auth_comp_id_struct_sheet_range.beg_auth_comp_id_struct_sheet_range.end_auth_comp_id_struct_site_gen.auth_comp_id.a#åæçèéêëƒ An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure.acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no emm_atom_site_auth_labela###""%%###%%%% ##++++##_geom_angle.atom_site_auth_seq_id_1_geom_angle.atom_site_auth_seq_id_2_geom_angle.atom_site_auth_seq_id_3_geom_bond.atom_site_auth_seq_id_1_geom_bond.atom_site_auth_seq_id_2_geom_contact.atom_site_auth_seq_id_1_geom_contact.atom_site_auth_seq_id_2_geom_hbond.atom_site_auth_seq_id_A_geom_hbond.atom_site_auth_seq_id_D_geom_hbond.atom_site_auth_seq_id_H_geom_torsion.atom_site_auth_seq_id_1_geom_torsion.atom_site_auth_seq_id_2_geom_torsion.atom_site_auth_seq_id_3_geom_torsion.atom_site_auth_seq_id_4_struct_conf.beg_auth_seq_id_struct_conf.end_auth_seq_id_struct_conn.ptnr1_auth_seq_id_struct_conn.ptnr2_auth_seq_id_struct_mon_nucl.auth_seq_id_struct_mon_prot.auth_seq_id_struct_mon_prot_cis.auth_seq_id_struct_ncs_dom_lim.beg_auth_seq_id_struct_ncs_dom_lim.end_auth_seq_id_struct_sheet_hbond.range_1_beg_auth_seq_id_struct_sheet_hbond.range_1_end_auth_seq_id_struct_sheet_hbond.range_2_beg_auth_seq_id_struct_sheet_hbond.range_2_end_auth_seq_id_struct_sheet_range.beg_auth_seq_id_struct_sheet_range.end_auth_seq_id_struct_site_gen.auth_seq_id#íîïðñòóy The _atom_site.id of the atom site to which the 'geometry-calculated' atom site is attached.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inof _atom_site_calc_attached_atom el cif_core.dic2.0.1#õö÷øùúûü* A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'.hyucodeforucharnat'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*gno_atom_site_calc_flag cif_core.dic2.0.1dcalccdum)"'determined from experimental measurementscalculated from molecular geometryabbreviation for "calc"dummy site with meaningless coordinates#þÿz This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category.h intinumb-?[0-9]+noic_atom_site_chemical_conn_number cif_core.dic2.0.1:"&_chemical_conn_atom.number atom_sitem_a6autchemical_conn_atom_chemical_conn_atom.number#     Ê A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints.atlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnom__atom_site_constraintsth cif_core.dic2.0.1_aupop=1.0-pop(Zn3)# q A description of special aspects of this site. See also _atom_site.refinement_flags._sttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t_rnout_atom_site_description_a cif_core.dic2.0.1Ag/Si disordered#"#$%&'()*+& A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. ***tocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hno_g_atom_site_disorder_assembly cif_core.dic2.0.1D_g#-./01234Ô A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. ***codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bno._atom_site_disorder_group cif_core.dic2.0.1#6789:;<=>¦ The value of _atom_site.footnote_id must match an ID specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list._scodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*mno_c_atom_sites_footnote.id_ atom_siteom_2tomatom_sites_footnoteo_atom_sites_footnote.ids#@ABCDEFGHIr The x coordinate of the atom-site position specified as a fraction of _cell.length_a.ndfloat_stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?uno.a_atom_site_fract_x cif_core.dic2.0.1_atom_site.fract_y_atom_site.fract_z_atom_site.fract_x_esdassociated_esdAnfractional_coordinateatoesdl#KLMNOPQRSTUVWk The standard uncertainty (estimated standard deviation) of _atom_site.fract_x.tfloatosinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoel_atom_site.fract_y_esd_atom_site.fract_z_esd_atom_site.fract_xeqassociated_valuefractional_coordinate_esd #YZ[\]^_`ar The y coordinate of the atom-site position specified as a fraction of _cell.length_b.sefloatAltnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno _atom_site_fract_yth cif_core.dic2.0.1es,_atom_site.fract_x_atom_site.fract_z_atom_site.fract_y_esdtiassociated_esd dfractional_coordinateesd#cdefghijklmnok The standard uncertainty (estimated standard deviation) of _atom_site.fract_y.mfloatitenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno_s_atom_site.fract_x_esd_atom_site.fract_z_esd_atom_site.fract_y_sassociated_valuefractional_coordinate_esdm_s#qrstuvwxyr The z coordinate of the atom-site position specified as a fraction of _cell.length_c.nnfloateq_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnon__atom_site_fract_zt_ cif_core.dic2.0.1t_n_atom_site.fract_x_atom_site.fract_y_atom_site.fract_z_esdheassociated_esdutfractional_coordinateangesdh#{|}~€‚ƒ„…†‡k The standard uncertainty (estimated standard deviation) of _atom_site.fract_z.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _atom_site.fract_x_esd_atom_site.fract_y_esd_atom_site.fract_z,.associated_valuefractional_coordinate_esdato#‰Š‹ŒŽ‘Ò The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.hecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*mno TATOMHETATMev?? b#“”•–—˜™ñ The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and _atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to _atom_site.id.durcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesn_atom_site_label cif_core.dic2.0.1t_(_atom_site_anisotrop.id_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3_geom_bond.atom_site_id_1_geom_bond.atom_site_id_2_geom_contact.atom_site_id_1_geom_contact.atom_site_id_2_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4)_, 5C12Ca3g28Fe3+17H*251boron2aC_a_phe_83_a_0Zn_Zn_301_A_0????????#›œžŸ ¡¢£¤¥ A component of the identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.at codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyesomm_atom_site_labelor$$$##&&$$$&&&&!$$_geom_angle.atom_site_label_alt_id_1_geom_angle.atom_site_label_alt_id_2_geom_angle.atom_site_label_alt_id_3_geom_bond.atom_site_label_alt_id_1_geom_bond.atom_site_label_alt_id_2_geom_contact.atom_site_label_alt_id_1_geom_contact.atom_site_label_alt_id_2_geom_hbond.atom_site_label_alt_id_A_geom_hbond.atom_site_label_alt_id_D_geom_hbond.atom_site_label_alt_id_H_geom_torsion.atom_site_label_alt_id_1_geom_torsion.atom_site_label_alt_id_2_geom_torsion.atom_site_label_alt_id_3_geom_torsion.atom_site_label_alt_id_4_struct_conn.ptnr1_label_alt_id_struct_conn.ptnr2_label_alt_id_struct_mon_nucl.label_alt_id_struct_mon_prot.label_alt_id_struct_mon_prot_cis.label_alt_id_struct_ncs_dom_lim.beg_label_alt_id_struct_ncs_dom_lim.end_label_alt_id_struct_site_gen.label_alt_id_atom_sites_alt.id  atom_sitetan1cupatom_sites_altng_atom_sites_alt.idnt#§¨©ª«¬­®¯°±²  A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label%%%$$''%%%'''' "%%%%_geom_angle.atom_site_label_asym_id_1_geom_angle.atom_site_label_asym_id_2_geom_angle.atom_site_label_asym_id_3_geom_bond.atom_site_label_asym_id_1_geom_bond.atom_site_label_asym_id_2_geom_contact.atom_site_label_asym_id_1_geom_contact.atom_site_label_asym_id_2_geom_hbond.atom_site_label_asym_id_A_geom_hbond.atom_site_label_asym_id_D_geom_hbond.atom_site_label_asym_id_H_geom_torsion.atom_site_label_asym_id_1_geom_torsion.atom_site_label_asym_id_2_geom_torsion.atom_site_label_asym_id_3_geom_torsion.atom_site_label_asym_id_4_struct_conf.beg_label_asym_id_struct_conf.end_label_asym_id_struct_conn.ptnr1_label_asym_id_struct_conn.ptnr2_label_asym_id_struct_mon_nucl.label_asym_id_struct_mon_prot.label_asym_id_struct_mon_prot_cis.label_asym_id_struct_ncs_dom_lim.beg_label_asym_id_struct_ncs_dom_lim.end_label_asym_id_struct_sheet_range.beg_label_asym_id_struct_sheet_range.end_label_asym_id_struct_site_gen.label_asym_id_struct_asym.id atom_site9 struct_asym_struct_asym.id#´µ¶·¸¹º»¼½¾¿µ A component of the identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.iatatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label%%%$$''%%%'''' ----_geom_angle.atom_site_label_atom_id_1_geom_angle.atom_site_label_atom_id_2_geom_angle.atom_site_label_atom_id_3_geom_bond.atom_site_label_atom_id_1_geom_bond.atom_site_label_atom_id_2_geom_contact.atom_site_label_atom_id_1_geom_contact.atom_site_label_atom_id_2_geom_hbond.atom_site_label_atom_id_A_geom_hbond.atom_site_label_atom_id_D_geom_hbond.atom_site_label_atom_id_H_geom_torsion.atom_site_label_atom_id_1_geom_torsion.atom_site_label_atom_id_2_geom_torsion.atom_site_label_atom_id_3_geom_torsion.atom_site_label_atom_id_4_struct_conn.ptnr1_label_atom_id_struct_conn.ptnr2_label_atom_id_struct_sheet_hbond.range_1_beg_label_atom_id_struct_sheet_hbond.range_1_end_label_atom_id_struct_sheet_hbond.range_2_beg_label_atom_id_struct_sheet_hbond.range_2_end_label_atom_id_struct_site_gen.label_atom_id_s_chem_comp_atom.atom_ide atom_sitet_z5chem_comp_atom_chem_comp_atom.atom_idc#ÁÂÃÄÅÆÇÈÉÊË̦ A component of the identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.mbucode0-9uchar]*['[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label%%%$$''%%%'''' "%%%%_geom_angle.atom_site_label_comp_id_1_geom_angle.atom_site_label_comp_id_2_geom_angle.atom_site_label_comp_id_3_geom_bond.atom_site_label_comp_id_1_geom_bond.atom_site_label_comp_id_2_geom_contact.atom_site_label_comp_id_1_geom_contact.atom_site_label_comp_id_2_geom_hbond.atom_site_label_comp_id_A_geom_hbond.atom_site_label_comp_id_D_geom_hbond.atom_site_label_comp_id_H_geom_torsion.atom_site_label_comp_id_1_geom_torsion.atom_site_label_comp_id_2_geom_torsion.atom_site_label_comp_id_3_geom_torsion.atom_site_label_comp_id_4_struct_conf.beg_label_comp_id_struct_conf.end_label_comp_id_struct_conn.ptnr1_label_comp_id_struct_conn.ptnr2_label_comp_id_struct_mon_nucl.label_comp_id_struct_mon_prot.label_comp_id_struct_mon_prot_cis.label_comp_id_struct_ncs_dom_lim.beg_label_comp_id_struct_ncs_dom_lim.end_label_comp_id_struct_sheet_range.beg_label_comp_id_struct_sheet_range.end_label_comp_id_struct_site_gen.label_comp_id _chem_comp.id pu atom_siteode4har chem_comp>() _chem_comp.id*|+#ÎÏÐÑÒÓÔÕÖרÙO This data item is a pointer to _entity.id in the ENTITY category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Ayess _entity.id N atom_sitem n7e aentityn  _entity.id #ÛÜÝÞßàáâãäq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.acrintCnumb-?[0-9]+yese$$$##&&$$$&&&&!$$,,,,$$_geom_angle.atom_site_label_seq_id_1_geom_angle.atom_site_label_seq_id_2_geom_angle.atom_site_label_seq_id_3_geom_bond.atom_site_label_seq_id_1_geom_bond.atom_site_label_seq_id_2_geom_contact.atom_site_label_seq_id_1_geom_contact.atom_site_label_seq_id_2_geom_hbond.atom_site_label_seq_id_A_geom_hbond.atom_site_label_seq_id_D_geom_hbond.atom_site_label_seq_id_H_geom_torsion.atom_site_label_seq_id_1_geom_torsion.atom_site_label_seq_id_2_geom_torsion.atom_site_label_seq_id_3_geom_torsion.atom_site_label_seq_id_4_struct_conf.beg_label_seq_id_struct_conf.end_label_seq_id_struct_conn.ptnr1_label_seq_id_struct_conn.ptnr2_label_seq_id_struct_mon_nucl.label_seq_id_struct_mon_prot.label_seq_id_struct_mon_prot_cis.label_seq_id_struct_ncs_dom_lim.beg_label_seq_id_struct_ncs_dom_lim.end_label_seq_id_struct_sheet_hbond.range_1_beg_label_seq_id_struct_sheet_hbond.range_1_end_label_seq_id_struct_sheet_hbond.range_2_beg_label_seq_id_struct_sheet_hbond.range_2_end_label_seq_id_struct_sheet_range.beg_label_seq_id_struct_sheet_range.end_label_seq_id_struct_site_gen.label_seq_id_entity_poly_seq.num atom_site8entity_poly_seq_entity_poly_seq.num#æçèéêëìíîïðÙ The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.odefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0_atom_site_occupancy cif_core.dic2.0.1_atom_site.occupancy_esdassociated_esditesd_#òóôõö÷øùúûüým The standard uncertainty (estimated standard deviation) of _atom_site.occupancy.om_floatte_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnors_atom_site.occupancyassociated_value#ÿ A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Fno d_atom_site_refinement_flagsT cif_core.dic2.3r %_atom_site.refinement_flags_posn_atom_site.refinement_flags_adp_atom_site.refinement_flags_occupancyreplacesreplacesreplacesSGRDTUP#,# "special-position constraint on siterigid-group refinement of siteriding-atom site attached to non-riding atomdistance or angle restraint on sitethermal displacement constraintsUiso or Uij restraint (rigid bond)partial occupancy constraintbe#     ˜ A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enom__atom_site_refinement_flags_adpc cif_core.dic2.3__atom_site.refinement_flagsn replacedbyidTUTU>"special-position constraints on atomic displacement parametersUiso or Uij restraint (rigid bond)both constraints applied#‰ A code which indicates that refinement restraints or constraints were applied to the occupancy of this site.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no %_atom_site_refinement_flags_occupancyato cif_core.dic2.3t_atom_site.refinement_flagst replacedby P site-occupancy constraint#!"#$%&'()*+, A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*snoat _atom_site_refinement_flags_posn cif_core.dic2.3a_atom_site.refinement_flagsl replacedbym_DGRSDGDRDSGRGSRSDGRDGSDRSGRSDGRS50,5$$$$$$$$$$$distance or angle restraint on positional coordinatesrigid-group refinement of positional coordinatesriding-atom site attached to non-riding atomspecial-position constraint on positional coordinatescombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraints#./0123456789Í A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ompno_a_atom_site_restraints2_g cif_core.dic2.0.1_3_restrained to planar ring_1_#;<=>?@ABCDž The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002).omint_numb-?[0-9]+no_c19211beg1921921o _atom_site_symmetry_multiplicity cif_core.dic2.0.1bel#FGHIJKLMNO{ A standard code used to describe the type of atomic displacement parameters used for the site.mucodecheuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)nohe _atom_site_thermal_displace_type cif_core.dic2.0.1UaniUisoUovlUmpeBaniBisoBovl  anisotropic Uijisotropic Uoverall Umultipole expansion Uanisotropic Bijisotropic Boverall B#QRSTUVWXYZh This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dyes _atom_site_type_symbolnu cif_core.dic2.0.1LY__atom_type.symbolntC atom_site3 atom_type_atom_type.symbol#\]^_`abcdefghÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._ifloat_genumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoq8pi2_angstroms_squared_atom_site_aniso_B_11 cif_core.dic2.0.1 _atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]_atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveumbmatrix-9esd-#jklmnopqrstuvu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][1].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoer8pi2_angstroms_squaredia  _atom_site_anisotrop.B[1][1]_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#xyz{|}~€Î The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onont8pi2_angstroms_squarede _atom_site_aniso_B_12s o cif_core.dic2.0.1har _atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]_atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveconmatrixedesd#‚ƒ„…†‡ˆ‰Š‹ŒŽu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][2].is floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoin8pi2_angstroms_squared  _atom_site_anisotrop.B[1][2]_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveomatrix #‘’“”•–—˜Î The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enofi8pi2_angstroms_squared t_atom_site_aniso_B_13ee  cif_core.dic2.0.1  _atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]_atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd#š›œžŸ ¡¢£¤¥¦u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][3].floatbegnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noel8pi2_angstroms_squared  _atom_site_anisotrop.B[1][3]_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixrm#¨©ª«¬­®¯°Î The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_22n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]_atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds#²³´µ¶·¸¹º»¼½¾u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][2].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[2][2]_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#ÀÁÂÃÄÅÆÇÈÎ The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_23n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]_atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds#ÊËÌÍÎÏÐÑÒÓÔÕÖu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][3].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[2][3]_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#ØÙÚÛÜÝÞßàÎ The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_33n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]_atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds#âãäåæçèéêëìíîu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[3][3].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[3][3]_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#ðñòóôõö÷ø The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. floattomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no angstroms_squaredum~_atom_site_aniso_U_11~)] cif_core.dic2.0.1 in _atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.B[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveotrmatrixenesda#úûüýþÿu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][1].atofloatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared+)[  _atom_site_anisotrop.U[1][1]_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.B[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveomatrix#      The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared_atom_site_aniso_U_12[3] cif_core.dic2.0.1c d _atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.B[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix tesdE#u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][2].niqfloatf tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno Nangstroms_squaredain  _atom_site_anisotrop.U[1][2]_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.B[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivecmatrix a# !"#$%&'( The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.]floate_anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enotaangstroms_squaredrna_atom_site_aniso_U_13ve cif_core.dic2.0.1 _atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.B[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveh~imatrix*~esd #*+,-./0123456u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][3].ROPfloatt tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoasangstroms_squareds o  _atom_site_anisotrop.U[1][3]_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.B[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#89:;<=>?@ The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.floats_snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_22_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.B[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#BCDEFGHIJKLMNu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][2].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[2][2]_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.B[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixom#PQRSTUVWX The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.float_sqnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_23_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.B[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#Z[\]^_`abcdefu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][3].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[2][3]_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.B[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#hijklmnop The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.float_sqnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_33_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.B[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#rstuvwxyz{|}~u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[3][3].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[3][3]_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.B[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]#€‚ƒ„…†‡d This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]yesa_atom_site_aniso_label[1 cif_core.dic2.0.1 _atom_site.idatom_site_anisotropn1ers atom_sitenat _atom_site.idexc#‰Š‹ŒŽ‘’“”•q Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.d dfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9no0-1.01.0[0.1.0_atom_site_aniso_ratio cif_core.dic2.0.1_atom_site.aniso_ratioopalternate_exclusive1#—˜™š›œžŸ ¡¢h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_site_aniso_type_symbol cif_core.dic2.0.1_atom_type.symbol atom_site_anisotropt2tan atom_typeato_atom_type.symbolcem#¤¥¦§¨©ª«¬­®¯°Z The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino_2 _atom_sites_Cartn_tran_matrix_11 cif_core.dic2.0.1_simatrix[2#²³´µ¶·¸¹ºZ The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|sifloatU[2numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosi _atom_sites_Cartn_tran_matrix_12 cif_core.dic2.0.1matrix_v#¼½¾¿ÀÁÂÃÄZ The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|atfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoni _atom_sites_Cartn_tran_matrix_13 cif_core.dic2.0.1t nmatrix #ÆÇÈÉÊËÌÍÎZ The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoda _atom_sites_Cartn_tran_matrix_21 cif_core.dic2.0.1loamatrixmb#ÐÑÒÓÔÕÖרZ The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| sfloator numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano)] _atom_sites_Cartn_tran_matrix_22 cif_core.dic2.0.1calmatrixng#ÚÛÜÝÞßàáâZ The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|tofloatropnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _atom_sites_Cartn_tran_matrix_23 cif_core.dic2.0.1_exmatrixte#äåæçèéêëìZ The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|cofloatte_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _atom_sites_Cartn_tran_matrix_31 cif_core.dic2.0.1matrix#îïðñòóôõöZ The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|float0[0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosi _atom_sites_Cartn_tran_matrix_32 cif_core.dic2.0.1matrix#øùúûüýþÿZ The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|E floatartnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no t _atom_sites_Cartn_tran_matrix_33 cif_core.dic2.0.1 matrixan#  c The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|yfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norm_atom_sites_Cartn_tran_vector_1n cif_core.dic2.0.1he vectorn #  c The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|tfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoar_atom_sites_Cartn_tran_vector_2o cif_core.dic2.0.1ranvectorin#c The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| floatcoonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onori_atom_sites_Cartn_tran_vector_3. cif_core.dic2.0.1on vector # !"#$%&'(Ú A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites.Cartn_transf_matrix[][].textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*xmbno _atom_sites_Cartn_transform_axes cif_core.dic2.0.1*a parallel to x; b in the plane of y and z#*+,-./0123M This data item is a pointer to _entry.id in the ENTRY category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ayes  _entry.idran atom_sites i1 entrytes _entry.idtor#56789:;<=>Z The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|orfloatalinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono  _atom_sites_fract_tran_matrix_11 cif_core.dic2.0.1Carmatrixor#@ABCDEFGHZ The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|orfloatalinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono  _atom_sites_fract_tran_matrix_12 cif_core.dic2.0.1Carmatrixor#JKLMNOPQRZ The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|orfloatalinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono  _atom_sites_fract_tran_matrix_13 cif_core.dic2.0.1Carmatrixor#TUVWXYZ[\Z The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|orfloatalinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono  _atom_sites_fract_tran_matrix_21 cif_core.dic2.0.1Carmatrixor#^_`abcdefZ The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|e float axnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_noax _atom_sites_fract_tran_matrix_22 cif_core.dic2.0.1_simatrixsf#hijklmnopZ The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| tfloatorynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoan _atom_sites_fract_tran_matrix_23 cif_core.dic2.0.1 matrixrt#rstuvwxyzZ The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|nafloatme numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoCa _atom_sites_fract_tran_matrix_31 cif_core.dic2.0.1 matrixsi#|}~€‚ƒ„Z The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|orfloat _anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?/no%? _atom_sites_fract_tran_matrix_32 cif_core.dic2.0.1matrixic#†‡ˆ‰Š‹ŒŽZ The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| cfloatactnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no t _atom_sites_fract_tran_matrix_33 cif_core.dic2.0.1 matrixan#‘’“”•–—˜` The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|floatonanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nons_atom_sites_fract_tran_vector_1C cif_core.dic2.0.1 vectorat#š›œžŸ ¡¢` The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|float conumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norm_atom_sites_fract_tran_vector_2n cif_core.dic2.0.1he vectorn #¤¥¦§¨©ª«¬` The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|floatrdinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoio_atom_sites_fract_tran_vector_3a cif_core.dic2.0.1x1 vector d#®¯°±²³´µ¶Ò This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. ***?oucodeuchares_'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_sites_solution_hydrogens cif_core.dic2.0.1difmapvecmapheavydirectgeomdisperisomor" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methodsali#¸¹º»¼½¾¿ÀÁÖ This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. *** 3ucode uchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*|no[0_atom_sites_solution_primary cif_core.dic2.0.1es_difmapvecmapheavydirectgeomdisperisomorf" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methodsCar#ÃÄÅÆÇÈÉÊËÌ This code identifies the method used to locate the non-hydrogen-atom sites not found by _atom_sites.solution_primary. *** This data item would not in general be used in a macromolecular data block. ***onaucode3| uchar~ +'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3no _atom_sites_solution_secondarymb cif_core.dic2.0.1][0difmapvecmapheavydirectgeomdisperisomor_" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methods#ÎÏÐÑÒÓÔÕÖ×p Additional information about the atomic coordinates not coded elsewhere in the CIF.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*finno _atom_sites_special_detailse cif_core.dic2.3 #ÙÚÛÜÝÞßàu A description of special aspects of the modelling of atoms in alternative conformations.]?[textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no #âãäåæâ The value of _atom_sites_alt.id must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier.mecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Cyeso_atom_site.label_alt_id_atom_sites_alt_gen.alt_id  orientation 1molecule abctor?? #èéêëìíîïŠ A description of special aspects of the ensemble structure generated from atoms with various alternative IDs.?/textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.0.no#ñòóôõê The value of _atom_sites_alt_ens.id must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ayes _atom_sites_alt_gen.ens_idin#÷øùúûün This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+yes+_atom_sites_alt.idatom_sites_alt_gen_m1atom_sites_alt_atom_sites_alt.id#þÿv This data item is a pointer to _atom_sites_alt_ens.id in the ATOM_SITES_ALT_ENS category.OMcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesx_atom_sites_alt_ens.id atom_sites_alt_genes2 _aatom_sites_alt_ensax_atom_sites_alt_ens.idat#     2 A code that identifies the footnote. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_site.footnote_id?|ab12????#X The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no 3# !O Mass percentage of this atom type derived from chemical analysis. float|31numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([0.00.0[+.0.0_atom_type_analytical_mass_% cif_core.dic2.0.1##$%&'()*+,* A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species.ibtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*d ino _atom_type_descriptionma cif_core.dic2.0.1  deuterium0.34Fe+0.66Ni ?? #./01234567G Total number of atoms of this atom type in the unit cell.tintonumb-?[0-9]+no3a00re.00._atom_type_number_in_cell cif_core.dic2.0.1#9:;<=>?@ABH Formal oxidation state of this atom type in the structure.intdnumb-?[0-9]+no 0mol8-8-8*?o88-8_atom_type_oxidation_number} cif_core.dic2.0.1o#DEFGHIJKLMNh The effective intramolecular bonding radius in angstroms of this atom type.float menumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoli angstroms5.00.00.05.05.00.0_atom_type_radius_bond cif_core.dic2.0.1#PQRSTUVWXYZh The effective intermolecular bonding radius in angstroms of this atom type.float:"&numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noic angstroms5.00.00.05.05.00.0omd_atom_type_radius_contact cif_core.dic2.0.1l-s#\]^_`abcdef{ The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.bfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no{}_atom_type_scat_Cromer_Mann_a1 cif_core.dic2.0.1ymb_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_co#hijklmnop{ The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _atom_type_scat_Cromer_Mann_a2th cif_core.dic2.0.1 _atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c#rstuvwxyz{ The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onomb_atom_type_scat_Cromer_Mann_a3fr cif_core.dic2.0.1 ID_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c #|}~€‚ƒ„{ The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.tfloatid numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?&no~!_atom_type_scat_Cromer_Mann_a4 cif_core.dic2.0.1sit_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_ct#†‡ˆ‰Š‹ŒŽ{ The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.&float#$%numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_atom_type_scat_Cromer_Mann_b1 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_ce#‘’“”•–—˜{ The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.|float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noty_atom_type_scat_Cromer_Mann_b2ic cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_ct#š›œžŸ ¡¢{ The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5. floatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no3a_atom_type_scat_Cromer_Mann_b3 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_cb#¤¥¦§¨©ª«¬{ The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof__atom_type_scat_Cromer_Mann_b4 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_c[#®¯°±²³´µ¶z The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.-rfloatrapnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnost_atom_type_scat_Cromer_Mann_c  cif_core.dic2.0.15.b_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4#¸¹º»¼½¾¿ÀØ The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id.floatingnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _atom_type_scat_dispersion_imags cif_core.dic2.0.1. _atom_type.scat_dispersion_real #ÂÃÄÅÆÇÈÉÊÒ The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id..sfloatnn_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnoty_atom_type_scat_dispersion_realr cif_core.dic2.0.1r_M_atom_type.scat_dispersion_imag#ÌÍÎÏÐÑÒÓÔ• Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. Rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*. Ino.2!_atom_type_scat_dispersion_sources f cif_core.dic2.3.(International Tables Vol. IV Table 2.3.1#ÖרÙÚÛÜÝÞß² The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment.Crtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e.sno_M femtometresa_atom_type_scat_length_neutron cif_core.dic2.0.1#áâãäåæçèé} Reference to the source of the scattering factors or scattering lengths used for this atom type.X-rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ornoio_atom_type_scat_source  cif_core.dic2.0.1 )International Tables Vol. IV Table 2.4.6B#ëìíîïðñòóô÷ A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended.Mtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _atom_type_scat_versus_stol_list cif_core.dic2.0.1#ö÷øùúûüý€ The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_type_symbolr_M cif_core.dic2.0.1_a2 &_atom_site.type_symbol_atom_site_anisotrop.type_symbol_chemical_conn_atom.type_symbol_chem_comp_atom.type_symbol_phasing_MIR_der_site.atom_type_symbolanCCu2+H(SDS)dummyFeNi?????#ÿ c A date that the data block was created. The date format is yyyy-mm-dd.a yyyy-mm-dd Cchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] noor_audit_creation_date cif_core.dic2.0.1  1990-07-12bl#   I A description of how data were entered into the data block.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_tynoom_audit_creation_methoder cif_core.dic2.0.1nn_spawned by the program QBEEo#o The value of _audit.revision_id must uniquely identify a record in the AUDIT list.ucodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pyes rev1#!"#$%&'è A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nn_nope_audit_update_record cif_core.dic2.0.1sca%1990-07-15 Updated by the Co-editor1_a#)*+,-./012° The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lesno C_audit_author_address  cif_core.dic2.0.1 Þ Department Institute Street City and postcode COUNTRY#456789:;<=5 The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cyesi_audit_author_name  cif_core.dic2.0.1 fo  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A ?????.2B#?@ABCDEFGH‡ A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*at_non__audit_conform_dict_location cif_core.dic2.0.1ype#JKLMNOPQw The string identifying the highest-level dictionary defining data names used in this file.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sioyes _audit_conform_dict_name cif_core.dic2.0.1 #STUVWXYZk The version number of the dictionary to which the current data block conforms..textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_audit_conform_dict_version cif_core.dic2.0.1#\]^_`abc| The mailing address of the author of the data block to whom correspondence should be addressed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noty_audit_contact_author_addressore cif_core.dic2.0.1_tyÞ Department Institute Street City and postcode COUNTRYim#efghijklmn¡ The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. thlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_audit_contact_author_email/ cif_core.dic2.0.1 name@host.domain.countrybm@iucr.orgs??tr#pqrstuvwxyP The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_audit_contact_author_fax cif_core.dic2.0.1 12(34)947733412()349477334?? #{|}~€‚ƒ„  The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_audit_contact_author_name cif_core.dic2.0.1e u  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.ANo?????nt #†‡ˆ‰Š‹ŒŽ The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_audit_contact_author_phone cif_core.dic2.0.1 12(34)947733012()34947733012(34)9477330x5543???#‘’“”•–—˜™š The value of _audit_block.code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesd_audit_link_block_code cif_core.dic2.3t#œžŸ ¡¢£w A textual description of the relationship of the referenced data block to the current one.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.reyesu_audit_link_block_description  cif_core.dic2.3#¥¦§¨©ª«¬K The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.intnumb-?[0-9]+no}'11a-.1#®¯°±²³´I Unit-cell angle alpha of the reported structure in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noth90.0degreesi180.00.00.0a180.0180.00.0 _cell_angle_alpha cif_core.dic2.0.1n\t_cell.angle_beta_cell.angle_gamma_cell.angle_alpha_esd_adassociated_esdre cell_angle esd #¶·¸¹º»¼½¾¿ÀÁÂÃÄÅÆj The standard uncertainty (estimated standard deviation) of _cell.angle_alpha.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees _cell.angle_beta_esd_cell.angle_gamma_esdare_cell.angle_alphaautassociated_valuecell_angle_esd_a#ÈÉÊËÌÍÎÏÐÑH Unit-cell angle beta of the reported structure in degrees.float-z0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degreesO180.00.00.0 180.0180.00.0_cell_angle_beta cif_core.dic2.0.1_cell.angle_alpha_cell.angle_gamma_cell.angle_beta_esdassociated_esd cell_angleesd #ÓÔÕÖרÙÚÛÜÝÞßàáâãi The standard uncertainty (estimated standard deviation) of _cell.angle_beta.floatdicnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_cell.angle_alpha_esd_cell.angle_gamma_esd _cell.angle_betaassociated_valuecell_angle_esd #åæçèéêëìíîI Unit-cell angle gamma of the reported structure in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degrees 180.00.00.0 180.0180.00.0nt _cell_angle_gamma co cif_core.dic2.0.1_cell.angle_alpha_cell.angle_beta0-9_cell.angle_gamma_esdaudassociated_esdn cell_angleicesd.#ðñòóôõö÷øùúûüýþÿj The standard uncertainty (estimated standard deviation) of _cell.angle_gamma.e floatresnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?notydegreesc_cell.angle_alpha_esd_cell.angle_beta_esd.0._cell.angle_gamma associated_valuecell_angle_esd #   w A description of special aspects of the cell choice, noting possible alternative settings.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* adnohe_cell_special_details  cif_core.dic2.0.1hou.pseudo-orthorhombicstandard setting from 45 deg rotation around crks??f # M This data item is a pointer to _entry.id in the ENTRY category.harcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesc _entry.idil/cell1entry _entry.id.do# !½ The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum. intnnumb-?[0-9]+nol 11 .1 f_cell_formula_units_Zare cif_core.dic2.0.1 ##$%&'()*+,d Unit-cell length a corresponding to the structure reported in angstroms.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0 .0.0_cell_length_ae  cif_core.dic2.0.1 _cell.length_b_cell.length_c_cell.length_a_esds)associated_esdan cell_length esdd#./0123456789:;<=g The standard uncertainty (estimated standard deviation) of _cell.length_a.afloatR.OnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no angstroms_cell.length_b_esd_cell.length_c_esd_cell.length_aassociated_valuecell_length_esd#?@ABCDEFGHe Unit-cell length b corresponding to the structure reported in angstroms. pafloatllonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noth angstroms0.00.0.0.0_cell_length_b-Z cif_core.dic2.0.1aud_cell.length_a_cell.length_c_cell.length_b_esdassociated_esd2( cell_length7esd#JKLMNOPQRSTUVWXYg The standard uncertainty (estimated standard deviation) of _cell.length_b. floatnt numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoto angstroms _cell.length_a_esd_cell.length_c_esd_cell.length_b,.associated_valuecell_length_esdd#[\]^_`abcdd Unit-cell length c corresponding to the structure reported in angstroms.floatonsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms<>/0.00.0a-.0.0_cell_length_c_l cif_core.dic2.0.1if__cell.length_a_cell.length_b_cell.length_c_esdassociated_esd cell_lengthesd#fghijklmnopqrstug The standard uncertainty (estimated standard deviation) of _cell.length_c.afloatovinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno p angstromsnt_cell.length_a_esd_cell.length_b_esd_cell.length_cassociated_valuecell_length_esd#wxyz{|}~€œ The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.floatle_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+90.0degrees0.00.0180.0l0.0180.0180.0amm_cell_reciprocal_angle_alpha cif_core.dic2.3 _cell.reciprocal_angle_alpha_esdassociated_esdesd#‚ƒ„…†‡ˆ‰Š‹ŒŽN The estimated standard deviation of _cell.reciprocal_angle_alpha.]+float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nodegrees._cell.reciprocal_angle_alphaassociated_value#’“”•–—˜™› The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc. floatnglnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no?|90.0degrees+0.00.0180.00.0180.0180.0egr_cell_reciprocal_angle_beta cif_core.dic2.3_cell.reciprocal_angle_beta_esdeassociated_esdesdl#›œžŸ ¡¢£¤¥¦§¨©M The estimated standard deviation of _cell.reciprocal_angle_beta.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano degreesl_cell.reciprocal_angle_betaassociated_value#«¬­®¯°±²œ The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnos 90.0degreesh0.00.0180.00.0180.0180.0:"&_cell_reciprocal_angle_gamma cif_core.dic2.3 _cell.reciprocal_angle_gamma_esdassociated_esdesd#´µ¶·¸¹º»¼½¾¿ÀÁÂN The estimated standard deviation of _cell.reciprocal_angle_gamma.mifloattrunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnombdegrees+_cell.reciprocal_angle_gammaassociated_value#ÄÅÆÇÈÉÊËî The reciprocal cell length (recip-a) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.h floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.00.0._cell_reciprocal_length_a st cif_core.dic2.3 _cell.reciprocal_length_a_esdassociated_esd-9esd-#ÍÎÏÐÑÒÓÔÕÖרÙÚK The estimated standard deviation of _cell.reciprocal_length_a.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms_cell.reciprocal_length_a stassociated_value#ÜÝÞßàáâãî The reciprocal cell length (recip-b) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.oafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onogsreciprocal_angstroms0.00.0ng0.0._cell_reciprocal_length_bd_v cif_core.dic2.3_cell.reciprocal_length_b_esdassociated_esdesd#åæçèéêëìíîïðñòK The estimated standard deviation of _cell.reciprocal_length_b.-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.0reciprocal_angstroms_cell.reciprocal_length_bassociated_value#ôõö÷øùúûî The reciprocal cell length (recip-c) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no reciprocal_angstroms0.00.0 r0.0._cell_reciprocal_length_calp cif_core.dic2.3l_cell.reciprocal_length_c_esdgleassociated_esd esd #ýþÿ         K The estimated standard deviation of _cell.reciprocal_length_c. floatmmanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noRereciprocal_angstroms_cell.reciprocal_length_c associated_value#       ¬ Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = _cell.length_a b = _cell.length_b c = _cell.length_c alpha = _cell.angle_alpha beta = _cell.angle_beta gamma = _cell.angle_gammafloatle_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+angstroms_cubed0.00.0.0.0 _cell_volume cif_core.dic2.0.1_cell.volume_esdassociated_esdesd#           ! " e The standard uncertainty (estimated standard deviation) of _cell.volume.in float bynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoetangstroms_cubed  _cell.volumeassociated_value#$ % & ' ( ) * + M This data item is a pointer to _entry.id in the ENTRY category.llocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesa _entry.idcell_measurement19]+entry)]) _entry.id)?(#- . / 0 1 2 3 4 5 6 ¯ The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noof kilopascalsn_cell_measurement_pressure cif_core.dic2.0.1]*[_cell_measurement.pressure_esd9]associated_esdesd#8 9 : ; < = > ? @ A B C s The standard uncertainty (estimated standard deviation) of _cell_measurement.pressure.afloatreenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nole kilopascalsb_cell_measurement.pressure) associated_value#E F G H I J K L „ Description of the radiation used to measure the unit-cell data. See also _cell_measurement.wavelength.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _cell_measurement_radiation. cif_core.dic2.0.1 neutronCu K\asynchrotron???[#N O P Q R S T U V W µ The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items.intnumb-?[0-9]+no_cell_measurement_reflns_usedmat cif_core.dic2.0.1cip#Y Z [ \ ] ^ _ ` ‹ The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnorekelvinss0.00.0 .0.0_cell_measurement_temperature to cif_core.dic2.0.1he _cell_measurement.temp_esd associated_esda)esd #b c d e f g h i j k l m n o o The standard uncertainty (estimated standard deviation) of _cell_measurement.temp.afloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nocikelvinss_cell_measurement.tempassociated_value#q r s t u v w x m The maximum theta angle of reflections used to measure the unit cell in degrees.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nombdegrees990.00.00.0([90.090.00.0]_cell_measurement_theta_maxa cif_core.dic2.0.1len#z { | } ~  € ‚ ƒ „ m The minimum theta angle of reflections used to measure the unit cell in degrees. float-a)numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?qno degreesi90.00.00.0 90.090.00.0n_cell_measurement_theta_mina cif_core.dic2.0.1her#† ‡ ˆ ‰ Š ‹ Œ Ž ü The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH.float.renumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_cell_measurement_wavelength cif_core.dic2.0.1The#’ “ ” • – — ˜ ™ š › œ b Miller index h of a reflection used for measurement of the unit cell.sointenumb-?[0-9]+yes_cell_measurement_refln_index_h cif_core.dic2.0.1_cell_measurement_refln.index_k_cell_measurement_refln.index_lth miller_index#ž Ÿ   ¡ ¢ £ ¤ ¥ ¦ § b Miller index k of a reflection used for measurement of the unit cell.(gint numb-?[0-9]+yes _cell_measurement_refln_index_k4 cif_core.dic2.0.1. _cell_measurement_refln.index_h_cell_measurement_refln.index_l miller_index#© ª « ¬ ­ ® ¯ ° ± ² b Miller index l of a reflection used for measurement of the unit cell.inttnumb-?[0-9]+yes_cell_measurement_refln_index_l cif_core.dic2.0.1 _cell_measurement_refln.index_h_cell_measurement_refln.index_kst miller_index#´ µ ¶ · ¸ ¹ º » ¼ ½ k Theta angle for a reflection used for measurement of the unit cell in degrees.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees90.00.00.0V 90.090.00.0 _cell_measurement_refln_theta- c cif_core.dic2.0.1 #¿ À Á Â Ã Ä Å Æ Ç È É   The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noC18 H19 N7 O8 Sd?is #Ë Ì Í Î Ï Ð Ñ @ Formula mass in daltons of the chemical component.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.01.0.1.0#Ó Ô Õ Ö × Ø Ù J The value of _chem_comp.id must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes "_atom_site.label_comp_id_chem_comp.mon_nstd_parent_comp_id_chem_comp_atom.comp_id_chem_comp_chir.comp_id_chem_comp_chir_atom.comp_id_chem_comp_plane.comp_id_chem_comp_plane_atom.comp_id_entity_poly_seq.mon_id_struct_ref_seq_dif.db_mon_id_struct_ref_seq_dif.mon_idlalavalAC????#Û Ü Ý Þ ß à á â ‚ A description of special aspects of the generation of the coordinates for the model of the component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$geometry idealized but not minimized#ä å æ ç è é ê  A pointer to an external reference file from which the atomic description of the component is taken.ermlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*AnoEF#ì í î ï ð K The source of the coordinates for the model of the component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no CSD entry ABCDEFbuilt using Quanta/Charmmara?? #ò ó ô õ ö ÷ ø « A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer.ntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noiodinated basephosphorylated amino acidbrominated basemodified amino acidglycosylated amino acid?????ate#ú û ü ý þ ÿ H A description of special details of a nonstandard monomer.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#     I 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and _chem_comp.mon_nstd_details data items. ucodeuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nonononyesy the monomer is nonstandardabbreviation for "no"the monomer is standardabbreviation for "yes"#   ² The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no tyrosinecytosine??ti#       É The identifier for the parent component of the nonstandard component. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeucharsur'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.no _chem_comp.id chem_comp 1  chem_comp _chem_comp.id#       ! " - The full name of the component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomealaninevalineadeninecytosine????#$ % & ' ( ) * 9 The total number of atoms in the component. meintfnumb-?[0-9]+no11mb.1]+#, - . / 0 1 2 @ The number of non-hydrogen atoms in the component.intnumb-?[0-9]+no11.1#4 5 6 7 8 9 : ¸ For standard polymer components, the one-letter code for the component. If there is not a standard one-letter code for this component, or if this is a non-polymer component, the one-letter code should be given as 'X'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component.uchar1l uchar[+]?[A-Za-z0-9]bno((ABRNDCQEZGHILKMFPSTWYVUOX"  !   alanine or adenineambiguous asparagine/aspartic acidarginineasparagineaspartic acidcysteine or cystine or cytosineglutamineglutamic acidambiguous glutamine/glutamic acidglycine or guaninehistidineisoleucineleucinelysinemethioninephenylalanineprolineserinethreonine or thyminetryptophantyrosinevalineuracilwaterother #< = > ? @ A B À For standard polymer components, the three-letter code for the component. If there is not a standard three-letter code for this component, or if this is a non-polymer component, the three-letter code should be given as 'UNK'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component.uchar3 uchar li%[+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9]ol.no %ALAARGASNASPASXCYSGLNGLUGLYGLXHISILELEULYSMETPHEPROSERTHRTRPTRYVAL1MA5MCOMC1MG2MGM2G7MG0MGH2U5MUPSUACEFORHOHUNK% " !    alaninearginineasparagineaspartic acidambiguous asparagine/aspartic acidcysteineglutamineglutamic acidglycineambiguous glutamine/glutamic acidhistidineisoleucineleucinelysinemethioninephenylalanineprolineserinethreoninetryptophantyrosinevaline1-methyladenosine5-methylcytosine2(prime)-O-methylcytodine1-methylguanosineN(2)-methylguanosineN(2)-dimethylguanosine7-methylguanosine2(prime)-O-methylguanosinedihydrouridineribosylthymidinepseudouridineacetic acidformic acidwaterother c#D E F G H I J . For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap.neuline_enuchar.mo/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyes_chem_comp_link.type_comp_1_chem_comp_link.type_comp_2  D-peptide linkingL-peptide linkingD-peptide NH3 amino terminusL-peptide NH3 amino terminusD-peptide COOH carboxy terminusL-peptide COOH carboxy terminusDNA linkingRNA linkingDNA OH 5 prime terminusRNA OH 5 prime terminusDNA OH 3 prime terminusRNA OH 3 prime terminusD-saccharide 1,4 and 1,4 linkingL-saccharide 1,4 and 1,4 linkingD-saccharide 1,4 and 1,6 linkingL-saccharide 1,4 and 1,6 linkingL-saccharideD-saccharidesaccharidenon-polymerother????????????????????? #L M N O P Q R S Á The ID of the first of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.odeatcodenechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*$%?yes9_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_atom.atom_idchem_comp_angle1chem_comp_atom_chem_comp_atom.atom_id#U V W X Y Z [ \ ] ^ _  The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.oatcodetechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_3_chem_comp_atom.atom_idchem_comp_angle 2 A chem_comp_atom d_chem_comp_atom.atom_id.#a b c d e f g h i j k Á The ID of the third of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.at atcodedachar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oreyesn_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_atom.atom_idcchem_comp_anglel3emschem_comp_atom_chem_comp_atom.atom_id)#m n o p q r s t u v w d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_idachem_comp_angles1onochem_comp_atom t_chem_comp_atom.comp_idt#y z { | } ~  € ‚ ˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno degrees 180.00.00.0e180.0180.00.0id  _chem_comp_angle.value_angle_esdassociated_esdesdr#„ … † ‡ ˆ ‰ Š ‹ Œ Ž u The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_angle.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees;180.00.00.00180.0180.00.0_chem_comp_angle.value_angleassociated_value# ‘ ’ “ ” • – — ˜ ™  The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstromso0.00.0.0.0_chem_comp_angle.value_dist_esdassociated_esdesd#› œ ž Ÿ   ¡ ¢ £ ¤ ¥ t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnore angstromsara0.00.0 .0.0_chem_comp_angle.value_dist associated_value#§ ¨ © ª « ¬ ­ ® ¯ ° ¿ An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ynoam#² ³ ´ µ ¶ § The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier.oatcodehrchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* mayese _atom_site.label_atom_id_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_bond.atom_id_1_chem_comp_bond.atom_id_2_chem_comp_chir.atom_id_chem_comp_chir_atom.atom_id_chem_comp_plane_atom.atom_id_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4#¸ ¹ º » ¼ ½ ” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.intrnumb-?[0-9]+nogl0guo8-8-8 ac88-81-1efor an ammonium nitrogenfor a chloride ionyr#¿ À Á Â Ã Ä Å Æ Ç È d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode uchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_angle.comp_id_chem_comp_bond.comp_id_chem_comp_tor.comp_id_chem_comp_tor_value.comp_ide m _chem_comp.id Nchem_comp_atom w2pol chem_compe t _chem_comp.idlin#Ê Ë Ì Í Î Ï Ð Ñ Ò Ó Ô Ñ The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.H 3floatusRnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no 1 angstromsgL-_chem_comp_atom.model_Cartn_y_chem_comp_atom.model_Cartn_zly!_chem_comp_atom.model_Cartn_x_esdassociated_esdcartesian_coordinateesd?#Ö × Ø Ù Ú Û Ü Ý Þ ß à v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x. ifloato _numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoar angstroms;:"!!_chem_comp_atom.model_Cartn_y_esd_chem_comp_atom.model_Cartn_z_esdto_chem_comp_atom.model_Cartn_xassociated_valuecartesian_coordinate_esd#â ã ä å æ ç è é ê ë Ñ The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.ompfloatd_3numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno angstromstom_chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_z!_chem_comp_atom.model_Cartn_y_esdassociated_esdcartesian_coordinateesd #í î ï ð ñ ò ó ô õ ö ÷ v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y.float_conumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoel angstroms!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_z_esd_chem_comp_atom.model_Cartn_yassociated_valuecartesian_coordinate_esd#ù ú û ü ý þ ÿ   Ñ The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.tomfloatin numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+ angstroms_chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_y80!_chem_comp_atom.model_Cartn_z_esdgleassociated_esd_ecartesian_coordinateesd#      v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z.float?((numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno angstroms.00!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_y_esdso_chem_comp_atom.model_Cartn_z associated_valuecartesian_coordinate_esd#          7 The partial charge assigned to this atom.dfloatncenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_c#     p This data item assigns the atom to a substructure of the component, if appropriate.ucodeuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomainsidebasephossugarnone main chain of an amino acidside chain of an amino acidbase of a nucleic acidphosphate of a nucleic acidsugar of a nucleic acidnot appropriate for this monomer[0#! " # $ % & ' h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest_atom_type.symbolhe chem_comp_atomou1  atom_typecas_atom_type.symbolncl#) * + , - . / 0 1 2 ¾ The ID of the first of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atatcodet char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* CHyesM_chem_comp_bond.atom_id_2den_chem_comp_atom.atom_id chem_comp_bond 1atachem_comp_atom b_chem_comp_atom.atom_id #4 5 6 7 8 9 : ; < = > ¿ The ID of the second of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.gatcodehechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*om_yeso_chem_comp_bond.atom_id_1om._chem_comp_atom.atom_idochem_comp_bondm_2_cochem_comp_atomco_chem_comp_atom.atom_ida#@ A B C D E F G H I J d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodegnmucharfou'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*byes0_chem_comp_atom.comp_idchem_comp_bond1chem_comp_atom_chem_comp_atom.comp_idn#L M N O P Q R S T U ¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.float-ZanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnoom angstromsm_c0.00.0_i.0.0_chem_comp_bond.value_dist_esdassociated_esdomesd#W X Y Z [ \ ] ^ _ ` a s The standard uncertainty (estimated standard deviation) of _chem_comp_bond.value_dist.cfloatogonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  angstromse s0.00.0in.0.0_chem_comp_bond.value_dist associated_value#c d e f g h i j k l ® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.omucodezlyuchar_co'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enosingsingdoubtripquadarompolydelopi  single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#n o p q r s t u K The chiral configuration of the atom that is a chiral centre.ucodep_auchartn_'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_aRSn_absolute configuration Rabsolute configuration S#w x y z { | } ¯ The ID of the atom that is a chiral centre. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.fatcodeoochar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ut yesi_chem_comp_atom.atom_id chem_comp_chire 2delchem_comp_atomra_chem_comp_atom.atom_idr# € ‚ ƒ „ … † ‡ ˆ d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodemoduchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yese _chem_comp.id_cochem_comp_chir1  chem_comp  _chem_comp.id#Š ‹ Œ Ž ‘ ’ “ x The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*myes_chem_comp_chir_atom.chir_id#• – — ˜ ™ š o The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id.intnumb-?[0-9]+noof#œ ž Ÿ   v The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id. intsnumb-?[0-9]+noat#¢ £ ¤ ¥ ¦ ™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.moducodeucharp_a'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enortsignnosignmatch magnitude and signmatch magnitude only#¨ © ª « ¬ ­ ® < The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross productfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nocoangstroms_cubed. _chem_comp_chir.volume_three_esdassociated_esd$%esd+#° ± ² ³ ´ µ ¶ · ¸ u The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_cubed_chem_comp_chir.volume_threeassociated_value#º » ¼ ½ ¾ ¿ À Á ° The ID of an atom bonded to the chiral atom. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* IDyess_chem_comp_atom.atom_idtchem_comp_chir_atomi2em chem_comp_atomco_chem_comp_atom.atom_id #Ã Ä Å Æ Ç È É Ê Ë Ì n This data item is a pointer to _chem_comp_chir.id in the CHEM_COMP_CHIR category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_chir.idchem_comp_chir_atom3chem_comp_chir_chem_comp_chir.ide #Î Ï Ð Ñ Ò Ó Ô Õ Ö × d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeucharnd.'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesm _chem_comp.idchem_comp_chir_atom1p_a chem_comp  _chem_comp.id#Ù Ú Û Ü Ý Þ ß à á â ¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.ompfloathemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#ä å æ ç è é u A description of special aspects of a link between chemical components in the structure. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)([no])#ë ì í î ï d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest _chem_link.idstichem_comp_linkon3  chem_linkp_b _chem_link.id#ñ ò ó ô õ ö ÷ ø ù ú Å The type of the first of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category.ulineuchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyes _chem_comp.typeochem_comp_linkie1exp chem_comp _chem_comp.type#ü ý þ ÿ      Æ The type of the second of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp.typehchem_comp_link o2m t chem_compent_chem_comp.type#     d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*myesc _chem_comp.id chem_comp_plane 1 to chem_compato _chem_comp.id #          z The value of _chem_comp_plane.id must uniquely identify a record in the CHEM_COMP_PLANE list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_plane_atom.plane_id#   ! " 5 The total number of atoms in the plane._cointnumb-?[0-9]+no#$ % & ' ( < The number of non-hydrogen atoms in the plane.intmnumb-?[0-9]+noor#* + , - . ¬ The ID of an atom involved in the plane. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodel char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hemyesa_chem_comp_atom.atom_idbchem_comp_plane_atom2chem_comp_atom_chem_comp_atom.atom_id#0 1 2 3 4 5 6 7 8 9 d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.idchem_comp_plane_atom1 chem_complag _chem_comp.ida c#; < = > ? @ A B C D q This data item is the standard deviation of the out-of-plane distance for this atom.atcfloatnlynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#F G H I J K p This data item is a pointer to _chem_comp_plane.id in the CHEM_COMP_PLANE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*myesf_chem_comp_plane.id chem_comp_plane_atom3 chem_comp_planer_chem_comp_plane.idc#M N O P Q R S T U V × The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. atcodesschar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*[yes[_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_comp_atom.atom_ido chem_comp_torsd+1chem_comp_atom_chem_comp_atom.atom_id#X Y Z [ \ ] ^ _ ` a b Ø The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_comp_atom.atom_ida chem_comp_torral2 chem_comp_atomte_chem_comp_atom.atom_ido#d e f g h i j k l m n × The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s dyes _chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_4_chem_comp_atom.atom_id& chem_comp_torz0-3chem_comp_atomco_chem_comp_atom.atom_idh#p q r s t u v w x y z Ø The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcode~!char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hemyesa_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_atom.atom_id chem_comp_tor4chem_comp_atom_chem_comp_atom.atom_id#| } ~  € ‚ ƒ „ … † d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode9]+uchar]?['[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_id chem_comp_tor1chem_comp_atom_chem_comp_atom.comp_id#ˆ ‰ Š ‹ Œ Ž ‘ v The value of _chem_comp_tor.id must uniquely identify a record in the CHEM_COMP_TOR list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_tor_value.tor_idh#“ ” • – — ˜ µ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyeshdegreest180.0-180.0-180.0 180.0180.0-180.0_chem_comp_tor_value.angle_esd.tassociated_esd esd #š › œ ž Ÿ   ¡ ¢ £ ¤ s The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.angle.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yeshdegreese180.0-180.0-180.0 by180.0180.0-180.0_chem_comp_tor_value.angleteassociated_value#¦ § ¨ © ª « ¬ ­ ® ¯ s This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP_ATOM category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_idchem_comp_tor_value 1 pochem_comp_atom i_chem_comp_atom.comp_idc#± ² ³ ´ µ ¶ · ¸ ¹ º Ú A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms 0.00.0er.0.0_chem_comp_tor_value.dist_esdassociated_esdesd#¼ ½ ¾ ¿ À Á Â Ã Ä Å Æ r The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.dist.atfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?/no%? angstromshem0.00.0.0.0_chem_comp_tor_value.disttomassociated_value#È É Ê Ë Ì Í Î Ï Ð Ñ l This data item is a pointer to _chem_comp_tor.id in the CHEM_COMP_TOR category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes&_chem_comp_tor.id*|+chem_comp_tor_valuee2 chem_comp_torne__chem_comp_tor.idhem#Ó Ô Õ Ö × Ø Ù Ú Û Ü u A description of special aspects of a link between chemical components in the structure.lantextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no]+#Þ ß à á â o The value of _chem_link.id must uniquely identify each item in the CHEM_LINK list.ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_angle.link_id_chem_link_bond.link_id_chem_link_chir.link_id_chem_link_plane.link_id_chem_link_tor.link_id_chem_comp_link.link_id_entity_link.link_idpeptideoligosaccharide 1,4DNA???#ä å æ ç è é ê ë • This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.ucodeuchar][ '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_chem_link_angle.atom_2_comp_id_chem_link_angle.atom_3_comp_id.a12the atom is in component 1the atom is in component 2#í î ï ð ñ ò ó ô • This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link.. ucode Tuchar is'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _chem_link_angle.atom_1_comp_id_chem_link_angle.atom_3_comp_id>/12*Athe atom is in component 1the atom is in component 2#ö ÷ ø ù ú û ü ý • This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link.ucode uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnoe _chem_link_angle.atom_1_comp_id_chem_link_angle.atom_2_comp_idto12omthe atom is in component 1the atom is in component 2#ÿ       n The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_1_comp_id).hecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyes__chem_link_angle.atom_id_2_chem_link_angle.atom_id_3# ´ The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_2_comp_id).codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesa_chem_link_angle.atom_id_1_chem_link_angle.atom_id_3#      m The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_3_comp_id).codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesu_chem_link_angle.atom_id_1_chem_link_angle.atom_id_2#      d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*vyese _chem_link.idd_echem_link_angle1  chem_link _chem_link.id#   ! " # $ % & ˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.floateshnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nocodegreesg180.00.00.0e180.0180.00.0 _chem_link_angle.value_angle_esdassociated_esdesd#( ) * + , - . / 0 1 2 u The standard uncertainty (estimated standard deviation) of _chem_link_angle.value_angle.p_afloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnodegrees180.00.00.0180.0180.00.0_chem_link_angle.value_angleassociated_value#4 5 6 7 8 9 : ; < =  The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3.floatce numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nost angstromsee 0.00.0he.0.0_chem_link_angle.value_dist_esdrassociated_esdonesd #? @ A B C D E F G H I t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_link_angle.value_dist associated_value#K L M N O P Q R S T • This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.iatucode uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_chem_link_bond.atom_2_comp_id12the atom is in component 1the atom is in component 2#V W X Y Z [ \ ] ­ This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _chem_link_bond.atom_1_comp_id o12enthe atom is in component 1the atom is in component 2#_ ` a b c d e f ô The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesa_chem_link_bond.atom_id_2id_#h i j k l m Ý The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense.ethcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesc_chem_link_bond.atom_id_1cod#o p q r s t d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.idchem_link_bond1  chem_linktem _chem_link.idom #v w x y z { | } ~  ¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.floatcomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms 0.00.0.0.0_chem_link_bond.value_dist_esdatassociated_esdouesdi# ‚ ƒ „ … † ‡ ˆ ‰ Š ‹ s The standard uncertainty (estimated standard deviation) of _chem_link_bond.value_dist.floattomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_link_bond.value_distassociated_value# Ž ‘ ’ “ ” • – ® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.glucode_iducharode'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ano*tsingsingdoubtripquadarompolydelopi  single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#˜ ™ š › œ ž Ÿ ­ This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link.e_cucodetheuchardat'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noom12_cthe atom is in component 1the atom is in component 2#¡ ¢ £ ¤ ¥ ¦ § K The chiral configuration of the atom that is a chiral centre.ucodeuchar Th'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eno. RS absolute configuration Rabsolute configuration S#© ª « ¬ ­ ® ¯ å The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#± ² ³ ´ µ x The value of _chem_link_chir.id must uniquely identify a record in the CHEM_LINK_CHIR list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_chir_atom.chir_id#· ¸ ¹ º » ¼ d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0yese _chem_link.idchem_link_chir1 chem_link _chem_link.id#¾ ¿ À Á Â Ã Ä Å Æ Ç o The total number of atoms bonded to the atom specified by _chem_link_chir.atom_id.nintenumb-?[0-9]+nof #É Ê Ë Ì Í v The number of non-hydrogen atoms bonded to the atom specified by _chem_link_chir.atom_id.sointenumb-?[0-9]+no#Ï Ð Ñ Ò Ó ™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.cifucodecomucharid_'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.nooasignnosignmatch magnitude and signmatch magnitude only#Õ Ö × Ø Ù Ú Û < The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_link_chir.atom_id to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_link_chir.atom_id to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_link_chir.atom_id to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross productfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoangstroms_cubed _chem_link_chir.volume_three_esdassociated_esdesd#Ý Þ ß à á â ã ä å u The standard uncertainty (estimated standard deviation) of _chem_link_chir.volume_three.ctefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-noangstroms_cubedi_chem_link_chir.volume_threeassociated_value#ç è é ê ë ì í î ¾ This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link. ucodespeucharl c'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nose12dethe atom is in component 1the atom is in component 2#ð ñ ò ó ô õ ö æ The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.s codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.yes}#ø ù ú û ü n This data item is a pointer to _chem_link_chir.id in the CHEM_LINK_CHIR category.tecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesr_chem_link_chir.id~!chem_link_chir_atom1chem_link_chir_chem_link_chir.id #þ ÿ ¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.d afloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[e angstroms#     z The value of _chem_link_plane.id must uniquely identify a record in the CHEM_LINK_PLANE list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ayesn_chem_link_plane_atom.plane_idlu#d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.idchem_link_plane1  chem_linkue  _chem_link.idas # 5 The total number of atoms in the plane.]*ainttnumb-?[0-9]+no#"#$%&< The number of non-hydrogen atoms in the plane.intnumb-?[0-9]+no#()*+,± This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eno12the atom is in component 1the atom is in component 2#./01234â The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes #6789:p This data item is a pointer to _chem_link_plane.id in the CHEM_LINK_PLANE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_plane.idchem_link_plane_atom1chem_link_plane_chem_link_plane.id #<=>?@ABCDE• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.ucode uchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _chem_link_tor.atom_2_comp_id_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_4_comp_ide12the atom is in component 1the atom is in component 2#GHIJKLMN• This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link. atucodeby uchar _'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bno[0_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_4_comp_id12the atom is in component 1the atom is in component 2#PQRSTUVW• This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link.ucode ucharndi'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _chem_link_tor.atom_1_comp_id_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_4_comp_id12()the atom is in component 1the atom is in component 2#YZ[\]^_`• This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link. aucode thuchargen'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*~no(V_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_3_comp_idi12d the atom is in component 1the atom is in component 2#bcdefghi  The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*(yes|_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4#klmnop The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.[0codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesc_chem_link_tor.atom_id_1_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4#rstuvw  The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.tomcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_tor.atom_id_1_chem_link_tor.atom_id_2_chem_link_tor.atom_id_4#yz{|}~ The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesh_chem_link_tor.atom_id_1_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3#€‚ƒ„…v The value of _chem_link_tor.id must uniquely identify a record in the CHEM_LINK_TOR list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_tor_value.tor_idu#‡ˆ‰Š‹Œd This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.id chem_link_tor1 chem_link _chem_link.id#Ž‘’“”•–—µ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesodegreesi180.0-180.0-180.0teg180.0180.0-180.0_chem_link_tor_value.angle_esd|+associated_esdesdi#™š›œžŸ ¡¢£s The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.angle.ofloate pnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesdegrees180.0-180.0-180.0180.0180.0-180.0_chem_link_tor_value.angle associated_value#¥¦§¨©ª«¬­®Ù A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.ecifloatcomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno,. angstroms#$%0.00.0.0.0_chem_link_tor_value.dist_esdassociated_esdesd#°±²³´µ¶·¸¹ºr The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.dist.floatk_pnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inod  angstroms0.00.0.0.0_chem_link_tor_value.distassociated_value#¼½¾¿ÀÁÂÃÄÅl This data item is a pointer to _chem_link_tor.id in the CHEM_LINK_TOR category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*lyesm_chem_link_tor.idatochem_link_tor_value1 chem_link_torent_chem_link_tor.idt 2#ÇÈÉÊËÌÍÎÏÐÛ Necessary conditions for the assignment of _chemical.absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _chemical_absolute_configuration cif_core.dic2.3 rmadrmadsynunk ob6I absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous-dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been madeat#ÒÓÔÕÖרÙÚÛ  Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_compound_source  cif_core.dic2.0.1r a-From Norilsk (USSR)Extracted from the bark of Cinchona Naturalis??no#ÝÞßàáâãäåæM This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3yes _entry.idchemical1entry _entry.id#èéêëìíîïðñk The temperature in kelvins at which the crystalline solid changes to a liquid.float_linumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_chemical_melting_point  cif_core.dic2.0.1_ch#óôõö÷øùúûüý± A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.loafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onogrkelvins0.00.00.0.0._chemical_melting_point_gtli cif_core.dic2.3_chemical.melting_point alternate#ÿ   ¢ A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?unoulkelvins 0.00.0al0.0._chemical_melting_point_lt w cif_core.dic2.3s_chemical.melting_pointc alternatems # C Trivial name by which the compound is commonly known.ytextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*d tno _chemical_name_commonegr cif_core.dic2.0.1 1-bromoestradiol# !"#$´ Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_mineral cif_core.dic2.0.1 chalcopyrite#&'()*+,-./x Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_structure_type cif_core.dic2.0.1 perovskitesphaleriteA15???h#123456789:D IUPAC or Chemical Abstracts full name of the compound.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_systematic cif_core.dic2.0.1)1-bromoestra-1,3,5(10)-triene-3,17\b-diol#<=>?@ABCDE– The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _chemical_optical_rotationin cif_core.dic2.3 &[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~) #GHIJKLMNOPb A free-text description of the biological properties of the material.hitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _chemical_properties_biologicaln cif_core.dic2.3 Û;f: diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) weakly potent lipoxygenase nonredox inhibitor no influenza A virus sialidase inhibitory and plaque reduction activities low toxicity against Drosophila melanogasterabs?????n, #RSTUVWXYZ[G A free-text description of the physical properties of the material.btextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _chemical_properties_physicalrem cif_core.dic2.3   air-sensitivemoisture-sensitivehygroscopicdeliquescentoxygen-sensitivephoto-sensitivepyrophoricsemiconductorferromagnetic at low temperatureparamagnetic and thermochromic ??????????#]^_`abcdefG The temperature in kelvins at which the solid decomposes.lfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?@noa-kelvins0.00.0he0.0.#_chemical_temperature_decompositiona cif_core.dic2.3E'_chemical.temperature_decomposition_esdassociated_esdesd350#hijklmnopqrstuvwe The estimated standard deviation of _chemical.temperature_decomposition.*|+floatesnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins#_chemical.temperature_decompositionassociated_value#yz{|}~€Š A temperature in kelvins above which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible.float A numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no kelvinsy0.00.0ng0.0.&_chemical_temperature_decomposition_gtt  cif_core.dic2.3 #_chemical.temperature_decomposition  alternate 350h#‚ƒ„…†‡ˆ‰Š‹ŒŽ‰ A temperature in kelvins below which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible. floatempnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnotakelvinsn0.00.0 0.0.&_chemical_temperature_decomposition_ltti cif_core.dic2.3w#_chemical.temperature_decomposition  alternateal.350n#’“”•–—˜™š›œžŸ E The temperature in kelvins at which the solid sublimes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomekelvins0.00.00.0.!_chemical_temperature_sublimation cif_core.dic2.3%_chemical.temperature_sublimation_esdassociated_esdTresdb350 #¢£¤¥¦§¨©ª«¬­®¯°±c The estimated standard deviation of _chemical.temperature_sublimation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinsi!_chemical.temperature_sublimationMinassociated_value#³´µ¶·¸¹º| A temperature in kelvins above which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.floataninumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9nokelvins0.00.0uc0.0.$_chemical_temperature_sublimation_gt cif_core.dic2.3!_chemical.temperature_sublimation alternate350#¼½¾¿ÀÁÂÃÄÅÆÇÈÉÊ| A temperature in kelvins below which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?wno: kelvins 0.00.0VE0.0.$_chemical_temperature_sublimation_lt cif_core.dic2.3f!_chemical.temperature_sublimation  alternate 350 #ÌÍÎÏÐÑÒÓÔÕÖרÙÚN The number of connected atoms excluding terminal hydrogen atoms.utint numb-?[0-9]+noec00 a.0 _chemical_conn_atom_NCA  cif_core.dic2.0.1 #ÜÝÞßàáâãäåN The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the ATOM_SITE list.intnumb-?[0-9]+no00.0_chemical_conn_atom_NHde cif_core.dic2.0.1rti#çèéêëìíîïð” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.intinumb-?[0-9]+noga0 8-8-8 we88-8_chemical_conn_atom_chargeOX cif_core.dic2.0.1ity1-1ufor an ammonium nitrogenfor a chloride ionnt#òóôõö÷øùúûüýþ¿ The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure. floatal numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?@noa-1.00.00.01.01.00.0phy_chemical_conn_atom_display_x.3  cif_core.dic2.0.1_chemical_conn_atom.display_yveh#  ¿ The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure.efloatturnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno1.00.00.01.01.00.0_chemical_conn_atom_display_y cif_core.dic2.0.1_chemical_conn_atom.display_x#  Í The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the _atom_site.chemical_conn_number values.intnumb-?[0-9]+yes11.1_chemical_conn_atom_number cif_core.dic2.0.1re _atom_site.chemical_conn_number_chemical_conn_bond.atom_1_chemical_conn_bond.atom_2o# !"h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes[_chemical_conn_atom_type_symbol cif_core.dic2.0.1.00_atom_type.symbolchemical_conn_atommp1tt  atom_typedic_atom_type.symbolica#$%&'()*+,-./0z This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. sintwnumb-?[0-9]+yes._chemical_conn_bond_atom_1  cif_core.dic2.0.1_de_chemical_conn_bond.atom_2 _chemical_conn_atom.numbern.chemical_conn_bond.t1e_dchemical_conn_atom b_chemical_conn_atom.numbere #23456789:;<=>?z This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category.icintwnumb-?[0-9]+yest_chemical_conn_bond_atom_20n cif_core.dic2.0.1_chemical_conn_bond.atom_1_chemical_conn_atom.numberchemical_conn_bond2chemical_conn_atomTh_chemical_conn_atom.numberth#ABCDEFGHIJKLMN² The chemical bond type associated with the connection between the two sites _chemical_conn_bond.atom_1 and _chemical_conn_bond.atom_2._eucodesdbuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosing_chemical_conn_bond_type cif_core.dic2.0.1singdoubtripquadarompolydelopi   single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#PQRSTUVWXYZ2 Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations). textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*subnoho_chemical_formula_analytical cif_core.dic2.0.1nevFe2.45(2) Ni1.60(3) S4#\]^_`abcdeM This data item is a pointer to _entry.id in the ENTRY category.icacodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idchemical_formula1entry _entry.id#ghijklmnopD Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_formula_iupac cif_core.dic2.0.1'[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O Ht#rstuvwxyz{ó Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties.+textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*icanom__chemical_formula_moiety cif_core.dic2.0.1!!C7 H4 Cl Hg N O3 SC12 H17 N4 O S 1+, C6 H2 N3 O7 1-C12 H16 N2 O6, 5(H2 O1)(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)????#}~€‚ƒ„…† See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also _chemical_formula.analytical).textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noec_chemical_formula_structural cif_core.dic2.0.1 #Ca ((Cl O3)2 O)2 (H2 O)6(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2 ??al#ˆ‰Š‹ŒŽ‘ See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noTh_chemical_formula_sum be cif_core.dic2.0.1 C18 H19 N7 O8 SI?thi#“”•–—˜™š›œ_ Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn. floatta numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.01.0"&.1.0_chemical_formula_weight cif_core.dic2.0.1ol#žŸ ¡¢£¤¥¦§O Formula mass in daltons measured by a non-diffraction experiment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noto1.01.0om.1.0_chemical_formula_weight_measgor cif_core.dic2.0.1#©ª«¬­®¯°±²Æ Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* Thnoem_citation_abstract_c cif_core.dic2.0.1 #´µ¶·¸¹º»u The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_abstract_id_CAS cif_core.dic2.0.1#½¾¿ÀÁÂÃÄ The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno_citation_book_id_ISBN cif_core.dic2.0.1oly#ÆÇÈÉÊËÌÍl The name of the publisher of the citation; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ardnoan_citation_book_publisher cif_core.dic2.0.1FORJohn Wiley and Sonso#ÏÐÑÒÓÔÕÖרp The location of the publisher of the citation; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* S4no_citation_book_publisher_city cif_core.dic2.0.1London#ÚÛÜÝÞßàáâãw The title of the book in which the citation appeared; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_book_title cif_core.dic2.0.1#åæçèéêëì§ _citation.coordinate_linkage states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'.wucodec Puchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/no%?_citation_coordinate_linkage cif_core.dic2.0.1nonyesy)'citation unrelated to current coordinatesabbreviation for "no"citation related to current coordinatesabbreviation for "yes"#îïðñòóôõö÷^ The country of publication; relevant for books and book chapters.rilinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inohe_citation_country  cif_core.dic2.0.1par#ùúûüýþÿ— Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure.bcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tno T_citation_database_id_CSD' o cif_core.dic2.3rLEKKUHr #   k Accession number used by Medline to categorize a specific bibliographic entry.Aint]numb-?[0-9]+noul11.1_citation_database_id_Medline Cl cif_core.dic2.0.12 N89064067# ‘ A description of special aspects of the relationship of the contents of the data block to the literature item cited. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noex_citation_special_detailsre  cif_core.dic2.0.1eterw citation relates to this precise coordinate set citation relates to earlier low-resolution structure citation relates to further refinement of structure reported in citation 2 i???m# !"#Ÿ The value of _citation.id must uniquely identify a record in the CITATION list. The _citation.id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier.ccodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyesh _citation_id cif_core.dic2.0.1ons_citation_author.citation_id_citation_editor.citation_id_software.citation_ideraprimary12 ???L#%&'()*+,-./{ Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index.ilinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_journal_abbrev cif_core.dic2.0.1  J. Mol. Biol. da#123456789:L Full name of the cited journal; relevant for journal articles.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*n. nooa_citation_journal_full-9 cif_core.dic2.0.19]+Journal of Molecular Biology#<=>?@ABCDE The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nofo_citation_journal_id_ASTMore cif_core.dic2.0.1#GHIJKLMNÓ The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnora_citation_journal_id_CSD cif_core.dic2.0.10070#PQRSTUVWXY The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.-linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cno0._citation_journal_id_ISSN cif_core.dic2.0.1#[\]^_`ab^ Issue number of the journal cited; relevant for journal articles.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nobo_citation_journal_issuec cif_core.dic2.0.12#defghijklm_ Volume number of the journal cited; relevant for journal articles.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tno_p_citation_journal_volume cif_core.dic2.0.1d S174#opqrstuvwx= Language in which the cited article is written. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tno>/_citation_language-] cif_core.dic2.0.1_boGermanit#z{|}~€‚ƒt The first page of the citation; relevant for journal articles, books and book chapters.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_page_first cif_core.dic2.0.1o#…†‡ˆ‰Š‹Œs The last page of the citation; relevant for journal articles, books and book chapters.hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inon _citation_page_lastb cif_core.dic2.0.1cat#Ž‘’“”•o The title of the citation; relevant for journal articles, books and book chapters.&textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nore_citation_title cif_core.dic2.0.1„ Structure of diferric duck ovotransferrin at 2.35 \%A resolution.#—˜™š›œžŸ n The year of the citation; relevant for journal articles, books and book chapters.int;numb-?[0-9]+no_citation_yeario cif_core.dic2.0.11984#¢£¤¥¦§¨©ª«b This data item is a pointer to _citation.id in the CITATION category.thcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes&_citation_author_citation_id cif_core.dic2.0.1e_i _citation.idcitation_author1Hr citation _citation.id#­®¯°±²³´µ¶·¸¹ Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_citation_author_name cif_core.dic2.0.1 A   Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.Ak ????? #»¼½¾¿ÀÁÂÃÄx This data item defines the order of the author's name in the list of authors of a citation.int numb-?[0-9]+no _citation_author_ordinal cif_core.dic2.0.1 #ÆÇÈÉÊËÌÍb This data item is a pointer to _citation.id in the CITATION category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_citation_editor_citation_id cif_core.dic2.0.1rec _citation.idcitation_editor 1 citation _citation.id#ÏÐÑÒÓÔÕÖרÙÚÛþ Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iyes_citation_editor_name cif_core.dic2.0.1  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A????? #ÝÞßàáâãäåæx This data item defines the order of the editor's name in the list of editors of a citation.intnumb-?[0-9]+no_citation_editor_ordinal cif_core.dic2.0.1#èéêëìíîïx Software used for cell refinement. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_computing_cell_refinement cif_core.dic2.0.1CAD4 (Enraf-Nonius, 1989)#ñòóôõö÷øùúx Software used for data collection. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*nofo_computing_data_collectionre cif_core.dic2.0.1CAD4 (Enraf-Nonius, 1989)#üýþÿw Software used for data reduction. Give the program or package name and a brief reference. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][ no&<_computing_data_reduction cif_core.dic2.0.1_id-DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)#     M This data item is a pointer to _entry.id in the ENTRY category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesr _entry.id,.; computing?+=19|^entryo0. _entry.id_jo#{ Software used for molecular graphics. Give the program or package name and a brief reference. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*@#$noz0_computing_molecular_graphics_jo cif_core.dic2.0.1*FRODO (Jones, 1986), ORTEP (Johnson, 1965)# !"#$%&Œ Software used for generating material for publication. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.0.no_computing_publication_material cif_core.dic2.0.1#()*+,-./„ Software used for refinement of the structure. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_computing_structure_refinement cif_core.dic2.0.1SHELX85 (Sheldrick, 1985)X-PLOR (Brunger, 1992) ??re#123456789:‚ Software used for solution of the structure. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _computing_structure_solutionon; cif_core.dic2.0.1 SHELX85 (Sheldrick, 1985)s.h#<=>?@ABCDE² A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD). ctextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_CSD_history;:" cif_core.dic2.3]#GHIJKLMN6 The code assigned by Chemical Abstracts.eslinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_CAS cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#PQRSTUVWXYE The code assigned by the Cambridge Structural Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_CSDa  cif_core.dic2.3i_database_2.database_id_database_2.database_code replacedbyreplacedby#[\]^_`abcd[ The code assigned by the Inorganic Crystal Structure Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_ICSD  cif_core.dic2.3t_database_2.database_id_database_2.database_code replacedbyreplacedby#fghijklmno8 The code assigned by the Metals Data File.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_MDF,  cif_core.dic2.3B_database_2.database_id_database_2.database_code replacedbyreplacedby#qrstuvwxyzH The code assigned by the NBS (NIST) Crystal Data Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noio_database_code_NBSf_ cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#|}~€‚ƒ„…9 The code assigned by the Protein Data Bank.-Zalinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cno0._database_code_PDB cif_core.dic2.3 _database_2.database_id_database_2.database_code replacedbyreplacedby#‡ˆ‰Š‹ŒŽL The code assigned by the Powder Diffraction File (JCPDS/ICDD).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*,noth_database_code_PDF(s cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#’“”•–—˜™š›½ Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.s dlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dno c"_database_code_depnum_ccdc_archive[0 cif_core.dic2.3o_database_2.database_id_database_2.database_code replacedbyreplacedby#žŸ ¡¢£¤¥¦à Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_depnum_ccdc_fiz cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#¨©ª«¬­®¯°±Å Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no"_database_code_depnum_ccdc_journaled cif_core.dic2.3e_database_2.database_id_database_2.database_code replacedbyreplacedby#³´µ¶·¸¹º»¼M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.iddatabase1ta entrynte _entry.id th#¾¿ÀÁÂÃÄÅÆÇ— The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ano. _database_journal_ASTMam cif_core.dic2.0.1ren#ÉÊËÌÍÎÏÐI The journal code used in the Cambridge Structural Database.)linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_journal_CSD cif_core.dic2.0.1#ÒÓÔÕÖרÙe The code assigned by the database identified in _database_2.database_id.g_plinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_database.code_CAS_database.code_CSD_database.code_ICSD_database.code_MDF_database.code_NBS_database.code_PDFe ureplacesreplacesreplacesreplacesreplacesreplaces1ABCABCDEFre??#ÛÜÝÞßàáâã; An abbreviation that identifies the database.uucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_database.code_CAS_database.code_CSD_database.code_ICSD_database.code_MDF_database.code_NBS_database.code_PDFtrureplacesreplacesreplacesreplacesreplacesreplaces CASCSDICSDMDFNDBNBSPDBPDFRCSBEBI 3†ED6x2EMB Chemical Abstracts Cambridge Structural Database (organic and metal-organic compounds) Inorganic Crystal Structure Database Metals Data File (metal structures) Nucleic Acid Database NBS (NIST) Crystal Data Database (lattice parameters) Protein Data Bank Powder Diffraction File (JCPDS/ICDD) Research Collaboratory for Structural Bioinformatics European Bioinformatics InstituteTh#åæçèéêëìí< A unique identifier for the PDB caveat record.intenumb-?[0-9]+yes#ïðñòó5 The full text of the PDB caveat record.y ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*"&<no#$#õö÷øùM This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.iddatabase_PDB_matrixg1e Ientrytal _entry.id #ûüýþÿ9 The [1][1] element of the PDB ORIGX matrix.asefloatodenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0matrix#    9 The [1][2] element of the PDB ORIGX matrix.floate_MnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno0.0lmatrixby#9 The [1][3] element of the PDB ORIGX matrix. DafloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoat0.0Nmatrixf_#9 The [2][1] element of the PDB ORIGX matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no0.0matrix# !"#$9 The [2][2] element of the PDB ORIGX matrix.dbyfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0matrix#&'()*+,9 The [2][3] element of the PDB ORIGX matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoby0.0matrix#./012349 The [3][1] element of the PDB ORIGX matrix. floate (numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnone0.0rmatrix_(#6789:;<9 The [3][2] element of the PDB ORIGX matrix.yrefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0matrix#>?@ABCD9 The [3][3] element of the PDB ORIGX matrix.allfloat CenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?^no1.0matrix_d#FGHIJKL6 The [1] element of the PDB ORIGX vector.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inors0.0yvectoral#NOPQRST6 The [2] element of the PDB ORIGX vector.-ZfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noat0.0avectorse#VWXYZ[\6 The [3] element of the PDB ORIGX vector. floatta numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no()0.0%vector*#^_`abcd9 The [1][1] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno 1.0 matrixma#fghijkl9 The [1][2] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0matrix#nopqrst9 The [1][3] element of the PDB SCALE matrix.if_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0matrix#vwxyz{|9 The [2][1] element of the PDB SCALE matrix.9|^floatesnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoMD0.0cmatrixse#~€‚ƒ„9 The [2][2] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoth1.0umatrix#†‡ˆ‰Š‹Œ9 The [2][3] element of the PDB SCALE matrix._PDfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0CmatrixSP#Ž‘’“”9 The [3][1] element of the PDB SCALE matrix.nicfloatgannumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.0 matrix F#–—˜™š›œ9 The [3][2] element of the PDB SCALE matrix. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.0 matrixbo#žŸ ¡¢£¤9 The [3][3] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.note1.0bmatrix]+#¦§¨©ª«¬6 The [1] element of the PDB SCALE vector.eafloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0vector#®¯°±²³´6 The [2] element of the PDB SCALE vector.defloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoat0.0vectortr#¶·¸¹º»¼6 The [3] element of the PDB SCALE vector.ntfloatRIGnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[e0.0]vector#¾¿ÀÁÂÃÄ< A unique identifier for the PDB remark record.int numb-?[0-9]+yes#ÆÇÈÉÊ5 The full text of the PDB remark record.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* [1nont#ÌÍÎÏÐØ The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0no[0  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A?????#ÒÓÔÕÖרM Date the PDB revision took place. Taken from the REVDAT record.)]) yyyy-mm-dd?char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no#ÚÛÜÝÞ„ Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no 1980-08-21#àáâãäåæÛ Taken from the REVDAT record. Refer to the Protein Data Bank format description at http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html for details.intnumb-?[0-9]+no 012345IG „initial entryall other types of modificationmodifications to CONECT records modifications affecting the coordinates or their transforms (CRYST1, ORIGX, SCALE, MTRIX, TVECT, ATOM, HETATM, SIGATM records) layer 1 to layer 2 revision which may affect all record typesdata uniformity processing#èéêëìíî The value of _database_PDB_rev.num must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order.intnumb-?[0-9]+yes  _database_PDB_rev_record.rev_num#ðñòóôõ The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#÷øùúû† The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-9#ýþÿ* The status of this revision.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnoB  in preparationprereleasefull releaseobsolete????# k A description of special aspects of the revision of records in this PDB entry. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*[no([+%Based on new data from authorFor consistency with 1995-08-04 style-guideFor consistency with structural class???#   s This data item is a pointer to _database_PDB_rev.num in the DATABASE_PDB_REV category.intenumb-?[0-9]+yes_database_PDB_rev.numdatabase_PDB_rev_record1database_PDB_rev_database_PDB_rev.num [2#d The types of records that were changed in this revision to a PDB entry.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes CRYST1SCALEMTRIXATOMHETATMPD?????# !"#$= A description of special aspects of this TVECT.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*of noAL#&'()*ê The value of _database_PDB_tvect.id must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+yes #,-./06 The [1] element of the PDB TVECT vector.ThfloatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([0.0)vector9]#23456786 The [2] element of the PDB TVECT vector. floatmennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([0.0)vector9]#:;<=>?@6 The [3] element of the PDB TVECT vector. floatmennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([0.0)vector9]#BCDEFGHC The gas or liquid surrounding the sample, if not air.llinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[no*[_diffrn_ambient_environment[ cif_core.dic2.0.1#JKLMNOPQq The mean hydrostatic pressure in kilopascals at which the intensities were measured.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no kilopascals0.00.00.0._diffrn_ambient_pressure cif_core.dic2.3_diffrn.ambient_pressure_esdassociated_esd-]esd#STUVWXYZ[\]^_`K The estimated standard deviation of _diffrn.ambient_pressure.vfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno  kilopascalsi_diffrn.ambient_pressureassociated_value#bcdefghie The mean hydrostatic pressure in kilopascals above which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no kilopascals0.00.0 0.0._diffrn_ambient_pressure_gt  cif_core.dic2.3-_diffrn.ambient_pressure alternateyyy#klmnopqrstuvwe The mean hydrostatic pressure in kilopascals below which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible.umbfloat9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno t kilopascalsn0.00.0ON0.0._diffrn_ambient_pressure_lti cif_core.dic2.3a_diffrn.ambient_pressure alternater t#yz{|}~€‚ƒ„…d The mean temperature in kelvins at which the intensities were measured.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_diffrn_ambient_temperature cif_core.dic2.0.1f __diffrn.ambient_temp_esdassociated_esdseesdi#‡ˆ‰Š‹ŒŽ‘’“”l A description of special aspects of temperature control during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#–—˜™šm The standard uncertainty (estimated standard deviation) of _diffrn.ambient_temp.'`~float-z0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins_diffrn.ambient_tempassociated_value#œžŸ ¡¢£O The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible.{floatA-ZnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enokelvins0.00.00.0._diffrn_ambient_temperature_gt cif_core.dic2.3_diffrn.ambient_temp alternate #¥¦§¨©ª«¬­®¯°±N The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Snocakelvins0.00.00.0._diffrn_ambient_temperature_lt cif_core.dic2.3_diffrn.ambient_temp alternatedat#³´µ¶·¸¹º»¼½¾¿l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$yes0_diffrn_refln_crystal_id cif_core.dic2.0.1ETA_exptl_crystal.iddiffrn1 exptl_crystal_exptl_crystal.id#ÁÂÃÄÅÆÇÈÉÊËÌÍd The physical device used to support the crystal during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no glass capillaryquartz capillaryfibermetal loope ????#ÏÐÑÒÓÔÕ¾ Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noTh_diffrn_crystal_treatmentcto cif_core.dic2.0.1""equilibrated in hutch for 24 hoursflash frozen in liquid nitrogenslow cooled with direct air stream???#רÙÚÛÜÝÞßà¿ Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_special_details cif_core.dic2.0.1men#âãäåæçèéZ This data item uniquely identifies a set of diffraction data.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes  _diffrn_detector.diffrn_id_diffrn_measurement.diffrn_id_diffrn_orient_matrix.diffrn_id_diffrn_orient_refln.diffrn_id_diffrn_radiation.diffrn_id_diffrn_refln.diffrn_id_diffrn_reflns.diffrn_id_diffrn_source.diffrn_id_diffrn_standard_refln.diffrn_id_diffrn_standards.diffrn_id#ëìíîïðé A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln.attenuator_code which is stored with the diffraction data. See _diffrn_attenuator.scale.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyes]_diffrn_attenuator_code cif_core.dic2.0.1_diffrn_refln.attenuator_code#òóôõö÷øùú9 Material from which the attenuator is made.9]+textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*resno_diffrn_attenuator_material cif_core.dic2.3#üýþÿ* The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator.code. The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities.ssfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no1.01.0lo.1.0_diffrn_attenuator_scale cif_core.dic2.0.1#     ? The resolution of an area detector, in pixels/mm.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoiepixels_per_millimetreent0.00.0 0.0. _diffrn_detector_area_resol_mean cif_core.dic2.3 #I A description of special aspects of the radiation detector.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mbinore_diffrn_detector_details cif_core.dic2.0.1ure# !"#: The general class of the radiation detector.ketextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_radiation_detector_diffrn_detector[+ cifdic.c91cif_core.diclv1.02.000 photographic filmscintillation counterCCD plateBF~3~ counter????#%&'()*+,-.^ This data item is a pointer to _diffrn.id in the DIFFRN category. acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.id[ diffrn_detector@1Za-diffrn _diffrn.id#0123456789v The deadtime in microseconds of the detector used to measure the diffraction intensities.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0t_0.0._diffrn_detector_dtime cif_core.dic2.3#;<=>?@ABCDB The make, model or name of the detector device used._ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* beno _diffrn_detector_typemp  cif_core.dic2.0.1ce #FGHIJKLML A description of special aspects of the intensity measurement.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mbino_diffrn_measurement_details cif_core.dic2.0.1š 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degreessi#OPQRSTUVWXp The general class of goniometer or device used to support and orient the specimen.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*([eno9]_diffrn_measurement_device cif_core.dic2.0.13-circle camera4-circle camerakappa-geometry cameraoscillation cameraprecession cameraat?????#Z[\]^_`abcx A description of special aspects of the device used to measure the diffraction intensities.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noic"_diffrn_measurement_device_details cif_core.dic2.0.1 commercial goniometer modified locally to allow for 90\% \t arc#efghijklmna The make, model or name of the measurement device (goniometer) used.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*???no_diffrn_measurement_device_type cif_core.dic2.0.1 Supper model qHuber model rEnraf-Nonius model shomemade ????#pqrstuvwxy^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.yes _diffrn.ideddiffrn_measurementh 1 lidiffrnlo _diffrn.idct#{|}~€‚ƒ„1 Method used to measure intensities.ciatextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nfonoou_diffrn_measurement_methodon cif_core.dic2.0.1so $profile data from theta/2theta scans#†‡ˆ‰Š‹ŒŽd The physical device used to support the crystal during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tiono $_diffrn_measurement_specimen_support cif_core.dic2.0.1*|+ glass capillaryquartz capillaryfibermetal loopn_????#‘’“”•–—˜™šë The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoed_diffrn_orient_matrix_UB_11d cif_core.dic2.0.1wit#œžŸ ¡¢£ë The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_,_diffrn_orient_matrix_UB_12] cif_core.dic2.0.1ttematrixl#¥¦§¨©ª«¬­ë The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.lfloatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_13- cif_core.dic2.0.1][+matrix#¯°±²³´µ¶·ë The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no_diffrn_orient_matrix_UB_21e cif_core.dic2.0.1matrix#¹º»¼½¾¿ÀÁë The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_22  cif_core.dic2.0.1e rmatrixto#ÃÄÅÆÇÈÉÊËë The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nopo_diffrn_orient_matrix_UB_23  cif_core.dic2.0.1odematrix#ÍÎÏÐÑÒÓÔÕë The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. floattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no])_diffrn_orient_matrix_UB_31 cif_core.dic2.0.1matrixte#רÙÚÛÜÝÞßë The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.pfloatif_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_32 cif_core.dic2.0.1matrix #áâãäåæçèéì The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_33 cif_core.dic2.0.1 gematrix #ëìíîïðñòó^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyesc _diffrn.idmediffrn_orient_matrix1diffrn _diffrn.id#õö÷øùúûüýþÑ A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes.e_dtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nol _diffrn_orient_matrix_type  cif_core.dic2.0.1 fo#ò Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.emfloatpenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnodedegrees_diffrn_orient_refln_angle_chi cif_core.dic2.0.1  _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta#     ô Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noasdegreesn _diffrn_orient_refln_angle_kappa cif_core.dic2.0.1a s  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_thetaTh#ô Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degrees] _diffrn_orient_refln_angle_omega cif_core.dic2.0.1the  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta-9# !"#$%&'(ò Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.hefloatellnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anon_degreesy_diffrn_orient_refln_angle_phi cif_core.dic2.0.1)([  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta#*+,-./0123ò Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noicdegrees+_diffrn_orient_refln_angle_psi cif_core.dic2.0.1  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_theta#56789:;<=>ô Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degrees] _diffrn_orient_refln_angle_theta cif_core.dic2.0.1the _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi-9#@ABCDEFGHI^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes2 _diffrn.ide diffrn_orient_refln 1s diffrnof _diffrn.idll#KLMNOPQRSTb Miller index h of a reflection used to define the orientation matrix.n_intinumb-?[0-9]+yes._diffrn_orient_refln_index_h cif_core.dic2.0.1_diffrn_orient_refln.index_k_diffrn_orient_refln.index_l miller_index#VWXYZ[\]^_b Miller index k of a reflection used to define the orientation matrix.intonumb-?[0-9]+yes-_diffrn_orient_refln_index_k cif_core.dic2.0.1dif_diffrn_orient_refln.index_h_diffrn_orient_refln.index_l miller_index#abcdefghijb Miller index l of a reflection used to define the orientation matrix.l intsnumb-?[0-9]+yes _diffrn_orient_refln_index_l cif_core.dic2.0.1e.p_diffrn_orient_refln.index_h_diffrn_orient_refln.index_l miller_index#lmnopqrstuC The collimation or focusing applied to the radiation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*of notr_diffrn_radiation_collimation  cif_core.dic2.0.1its0.3 mm double-pinhole0.5 mmfocusing mirrorsr??? #wxyz{|}~€^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.iddiffrn_radiation1diffrnTh _diffrn.idpo#‚ƒ„…†‡ˆ‰Š‹H Absorption edge in angstroms of the radiation filter used.floatdnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_diffrn_radiation_filter_edgeati cif_core.dic2.0.1 #Ž‘’“”•–—„ Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane.float fonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.0.0.0_diffrn_radiation_inhomogeneity  cif_core.dic2.0.1 de#™š›œžŸ ¡¢£È The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rn_noln_diffrn_radiation_monochromatorp cif_core.dic2.0.1dif Zr filterGe 220noneequatorial mounted graphite????#¥¦§¨©ª«¬­®× The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation.polarisn_ratio.float]?|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noiedegreesk0.00.0re.0.0_diffrn_radiation_polarisn_norme cif_core.dic2.0.1ref#°±²³´µ¶·¸¹ºÕ Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noif0.00.0ng.0.0 _diffrn_radiation_polarisn_ratio cif_core.dic2.0.1ang#¼½¾¿ÀÁÂÃÄÅ! The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno9]_diffrn_radiation_probey cif_core.dic2.0.1e_px-rayneutronelectrongamma????#ÇÈÉÊËÌÍÎÏЇ The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* node_diffrn_radiation_type d cif_core.dic2.0.1n_o CuK\aCu K\a~1~Cu K-L~2,3~white-beam ????#ÒÓÔÕÖרÙÚÛˆ This data item is a pointer to _diffrn_radiation_wavelength.id in the DIFFRN_RADIATION_WAVELENGTH category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyesi_diffrn_radiation_wavelength.iddiffrn_radiation2diffrn_radiation_wavelength_diffrn_radiation_wavelength.id#ÝÞßàáâãäåæ_ The IUPAC symbol for the X-ray wavelength for the probe radiation.Dlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*|no[0_diffrn_radiation_xray_symbol)? cif_core.dic2.0.1K-L~3~K-L~2~K-M~3~K-L~2,3~re!!!,K\a~1~ in older Siegbahn notationK\a~2~ in older Siegbahn notationK\b~1~ in older Siegbahn notationuse where K-L~3~ and K-L~2~ are not resolvede#èéêëìíîïðñ« The code identifying each value of _diffrn_radiation_wavelength.wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyese_diffrn_radiation_wavelength_id  cif_core.dic2.0.1umb_diffrn_radiation.wavelength_id_diffrn_refln.wavelength_id_refln.wavelength_id0.x1x2neut???k#óôõö÷øùúûüý4 The radiation wavelength in angstroms.floatlernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms9]+0.00.0.0.0_diffrn_radiation_wavelength cif_core.dic2.0.1rie#ÿ “ The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths. float.l numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnof_1.01.00.00.0dif1.01.00.0dif_diffrn_radiation_wavelength_wti cif_core.dic2.0.1#   ù The diffractometer angle chi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.mmffloatrsrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_diffrn_refln_angle_chi cif_core.dic2.0.1 #û The diffractometer angle kappa of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees|_diffrn_refln_angle_kappa([e cif_core.dic2.0.1#!"#$%&'()û The diffractometer angle omega of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.lfloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nodegreesl_diffrn_refln_angle_omega cif_core.dic2.0.1_in#+,-./0123ù The diffractometer angle phi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoiodegreesp_diffrn_refln_angle_phi. cif_core.dic2.0.1Ge #56789:;<=ú The diffractometer angle psi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.rafloatisnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+degrees_diffrn_refln_angle_psi cif_core.dic2.0.1#?@ABCDEFGü The diffractometer angle theta of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.floatt onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norndegreesr_diffrn_refln_angle_theta  cif_core.dic2.0.1 sa#IJKLMNOPQ The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator.code values.angcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_diffrn_refln_attenuator_code cif_core.dic2.0.1 _diffrn_attenuator.coden diffrn_refln2 diffrn_attenuatorcle_diffrn_attenuator.codeg#STUVWXYZ[\]^_I The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.@#$codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noic_diffrn_refln_class_code cif_core.dic2.3i#abcdefghm The diffractometer counts for the measurement of the background before the peak. int numb-?[0-9]+noeg00de.0_diffrn_refln_counts_bg_1z0- cif_core.dic2.0.1rn_#jklmnopqrsl The diffractometer counts for the measurement of the background after the peak.intnumb-?[0-9]+noC 00 X.0h _diffrn_refln_counts_bg_2ati cif_core.dic2.0.1#uvwxyz{|}~r The diffractometer counts for the measurement of net counts after background removal.tiint numb-?[0-9]+no~ 00 n.0_diffrn_refln_counts_net cif_core.dic2.0.1#€‚ƒ„…†‡ˆ‰s The diffractometer counts for the measurement of counts for the peak scan or position. intnnumb-?[0-9]+no 00od.0in_diffrn_refln_counts_peak  cif_core.dic2.0.1vel#‹ŒŽ‘’“”r The diffractometer counts for the measurement of total counts (background plus peak).n_intanumb-?[0-9]+no_r00h_.0_diffrn_refln_counts_total cif_core.dic2.0.1#–—˜™š›œžŸF Total slit aperture in degrees in the diffraction plane.*[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegreesi90.00.00.0f_90.090.00.0_diffrn_refln_detect_slit_horiz cif_core.dic2.0.1#¡¢£¤¥¦§¨©ª«c Total slit aperture in degrees perpendicular to the diffraction plane.float+)[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no00degrees90.00.00.090.090.00.0h_diffrn_refln_detect_slit_vert cif_core.dic2.0.1#­®¯°±²³´µ¶·^ This data item is a pointer to _diffrn.id in the DIFFRN category.ntcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uyesl _diffrn.idra diffrn_refln1rsrdiffrn _diffrn.id?|#¹º»¼½¾¿ÀÁ‡ Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noreminutesp0.00.0n .0.0_diffrn_refln_elapsed_timell cif_core.dic2.0.1 #ÄÅÆÇÈÉÊËÌÍÎ The value of _diffrn_refln.id must uniquely identify the reflection in the data set identified by the item _diffrn_refln.diffrn_id. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyest#ÐÑÒÓÔË Miller index h of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].aint numb-?[0-9]+yesb_diffrn_refln_index_h  cif_core.dic2.0.1_diffrn_refln.index_h_diffrn_refln.index_k[0 miller_index#ÖרÙÚÛÜÝÞßË Miller index k of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].+int+numb-?[0-9]+yesf_diffrn_refln_index_kif_ cif_core.dic2.0.1_diffrn_refln.index_h_diffrn_refln.index_l miller_index#áâãäåæçèéêË Miller index l of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].intnumb-?[0-9]+yes_diffrn_refln_index_le i cif_core.dic2.0.1 fo_diffrn_refln.index_h_diffrn_refln.index_k o miller_index#ìíîïðñòóôõ Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.ttefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no00.0_diffrn_refln_intensity_neto cif_core.dic2.0.1 th#÷øùúûüýþÿÓ Standard uncertainty (estimated standard deviation) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.gfloatts numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noor00de.0re_diffrn_refln_intensity_sigma cif_core.dic2.0.1#$%#   ¸ Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.floateaknumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noif0.00.0g_0.0._diffrn_refln_intensity_u cif_core.dic2.3_diffrn_refln.intensity_sigma alternate# Ä The code identifying the scale applying to this reflection. This data item is a pointer to _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_refln_scale_group_code  cif_core.dic2.0.1or _diffrn_scale_group.code diffrn_refln4 rediffrn_scale_group_diffrn_scale_group.code# !"#$%&¿ The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd. ucode pouchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nood_diffrn_refln_scan_mode_ cif_core.dic2.0.1oreomotq )omega scanomega/2theta scanQ scans (arbitrary reciprocal directions)#()*+,-./01x The code identifying the mode of scanning a reflection to measure the background intensity.ucode_couchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_diffrn_refln_scan_mode_backgd cif_core.dic2.0.1stmostationary counter backgroundmoving counter backgroundin#3456789:;<n The rate of scanning a reflection in degrees per minute to measure the intensity.zfloatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_per_minute_diffrn_refln_scan_rate cif_core.dic2.0.1lit#>?@ABCDEFB The time spent measuring each background in seconds.float0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno0.seconds_diffrn_refln_scan_time_backgd cif_core.dic2.0.1#HIJKLMNOPt The scan width in degrees of the scan mode defined by the code _diffrn_refln.scan_mode.floatflnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees90.00.00.090.090.00.0_diffrn_refln_scan_width cif_core.dic2.0.1 fr#RSTUVWXYZ[\f The (sin theta)/lambda value in reciprocal angstroms for this reflection.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.0.0.0_diffrn_refln_sint/lambda cif_core.dic2.0.1 va#^_`abcdefghí The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to _diffrn_standard_refln.code in the DIFFRN_STANDARD_REFLN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_refln_standard_codei cif_core.dic2.0.1 va_diffrn_standard_refln.coden diffrn_refln5egodiffrn_standard_refln _diffrn_standard_refln.coden#jklmnopqrstuv The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.flfloatfrnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_diffrn_refln_wavelength cif_core.dic2.0.1 re#xyz{|}~€‚} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category.of codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cyess_diffrn_refln_wavelength_ide cif_core.dic2.0.1nt+_diffrn_radiation_wavelength.idf diffrn_refln3if_diffrn_radiation_wavelength_diffrn_radiation_wavelength.idn#„…†‡ˆ‰Š‹ŒŽ. The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities.d floatn pnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno.r0.00.0Se.0.0_diffrn_reflns_av_R_equivalents cif_core.dic2.0.1?[0#’“”•–—˜™š›O Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoat0.00.0ct.0.0_diffrn_reflns_av_sigmaI/netIand cif_core.dic2.0.1#žŸ ¡¢£¤¥¦N Measure [sum u(net I)|/sum|net I|] for all measured reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._diffrn_reflns_av_unetI/netI cif_core.dic2.3 #¨©ª«¬­®¯°±^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yese _diffrn.id$% diffrn_reflns1diffrn _diffrn.id#³´µ¶·¸¹º»¼€ The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.intbnumb-?[0-9]+no]+_diffrn_reflns_limit_h_max? cif_core.dic2.0.1#¾¿ÀÁÂÃÄÅ€ The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.intnumb-?[0-9]+no s_diffrn_reflns_limit_h_min  cif_core.dic2.0.1 po#ÇÈÉÊËÌÍ΀ The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.intrnumb-?[0-9]+noro_diffrn_reflns_limit_k_maxde cif_core.dic2.0.1#ÐÑÒÓÔÕÖ×€ The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.intcnumb-?[0-9]+no_diffrn_reflns_limit_k_min~! cif_core.dic2.0.1#ÙÚÛÜÝÞßà€ The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.intnumb-?[0-9]+no _diffrn_reflns_limit_l_maxe  cif_core.dic2.0.1 #âãäåæçèé€ The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.intnnumb-?[0-9]+no_diffrn_reflns_limit_l_min cif_core.dic2.0.1#ëìíîïðñòŠ The total number of measured intensities, excluding reflections that are classified as systematically absent.nuintnumb-?[0-9]+nore000..0_diffrn_reflns_number cif_core.dic2.0.1#ôõö÷øùúûüý} A description of the process used to reduce the intensity data into structure-factor magnitudes.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _diffrn_reflns_reduction_process cif_core.dic2.0.1data averaged using Fisher test#ÿe Maximum theta angle in degrees for the measured diffraction intensities.float.00numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nofrdegrees90.00.00.090.090.00.0_diffrn_reflns_theta_max cif_core.dic2.0.1#    e Minimum theta angle in degrees for the measured diffraction intensities.gstfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees90.00.00.090.090.00.0_diffrn_reflns_theta_min cif_core.dic2.0.1# ½ The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.diffloatndanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noln_diffrn_reflns_transf_matrix_11l cif_core.dic2.0.1n.cmatrix#"#$%&'()*½ The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.nerfloat denumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9no0-_diffrn_reflns_transf_matrix_12[ cif_core.dic2.0.1rommatrix#,-./01234½ The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.e DfloatON numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_13 cif_core.dic2.0.1matrixio#6789:;<=>½ The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.tryfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? note_diffrn_reflns_transf_matrix_21e cif_core.dic2.0.1e imatrixet#@ABCDEFGH½ The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnofo_diffrn_reflns_transf_matrix_22a cif_core.dic2.0.1+)[matrix[0#JKLMNOPQR½ The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.m ufloatnetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?|no[0_diffrn_reflns_transf_matrix_23 cif_core.dic2.0.1matrix#TUVWXYZ[\½ The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.float\{}numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_31 cif_core.dic2.0.1matrix#^_`abcdef½ The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_32  cif_core.dic2.0.1llematrixth#hijklmnop½ The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnore_diffrn_reflns_transf_matrix_33 cif_core.dic2.0.1difmatrixit#rstuvwxyzE For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0Th0.0._diffrn_reflns_class_av_R_eq cif_core.dic2.3i#|}~€‚ƒ„…m Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities in a reflection class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0pe0.0._diffrn_reflns_class_av_sgI/Iumb cif_core.dic2.3_diffrn_reflns_class.av_uI/I alternate#‡ˆ‰Š‹ŒŽ‘’s Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class.lfloatystnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no0.00.0n_0.0._diffrn_reflns_class_av_uI/I cif_core.dic2.3_diffrn_reflns_class.av_sgI/I alternate#”•–—˜™š›œžŸ> The code identifying a certain reflection class.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes__diffrn_reflns_class_codeif_ cif_core.dic2.31m1s2ish???#¡¢£¤¥¦§¨©ªà The smallest value in angstroms for the interplanar spacings for the reflections in each measured reflection class. This is called the highest resolution for this reflection class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noic angstroms0.00.00.0._diffrn_reflns_class_d_res_high cif_core.dic2.3#¬­®¯°±²³´µ¶Þ The largest value in angstroms of the interplanar spacings for the reflections for each measured reflection class. This is called the lowest resolution for this reflection class.f_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._diffrn_reflns_class_d_res_lowf  cif_core.dic2.3m#¸¹º»¼½¾¿ÀÁÂ3 Description of each reflection class.+textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noic _diffrn_reflns_class_description cif_core.dic2.3"m=1 first order satellitesH0L0 common projection reflections??#ÄÅÆÇÈÉÊËÌ͵ The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations.int_numb-?[0-9]+nore000.0.tr_diffrn_reflns_class_number cif_core.dic2.3#ÏÐÑÒÓÔÕÖ×ØÕ The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale.([efloat)?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?notr0.00.0.0.0_diffrn_scale_group_I_net cif_core.dic2.0.1#ÚÛÜÝÞßàáâãì The value of _diffrn_scale_group.code must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_scale_group_code cif_core.dic2.0.1_diffrn_refln.scale_group_code12c1c2 ????#åæçèéêëìíîïd The current in milliamperes at which the radiation source was operated.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no[0 milliamperes_diffrn_source_current cif_core.dic2.0.1#ñòóôõö÷øùL A description of special aspects of the radiation source used.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no]+_diffrn_source_details9] cif_core.dic2.0.1efl#ûüýþÿ^ This data item is a pointer to _diffrn.id in the DIFFRN category.1]codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cyesI _diffrn.idy  diffrn_sourcees 1 diffrnN  _diffrn.id#     _ The power in kilowatts at which the radiation source was operated.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no  kilowattsent_diffrn_source_power cif_core.dic2.0.1dic#E The dimensions of the source as viewed from the sample.diftextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_source_size cif_core.dic2.0.1 8mm x 0.4 mm fine-focusbroad focus??# !"8 The general class of the radiation source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][+no?b_diffrn_radiation_source_diffrn_source3 cifdic.c91cif_core.dicif1.02.0 sealed X-ray tubenuclear reactorspallation sourceelectron microscoperotating-anode X-ray tubesynchrotron??????ea#$%&'()*+,-Ø The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes.float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno_cdegrees0.000.0090.00.0090.090.0_diffrn_source_take-off_angle cif_core.dic2.31.5#/0123456789:;· The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources.bcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noat_diffrn_source_target cif_core.dic2.0.1gHHeLiBeBCNOFNeNaMgAlSiPSClArKCaScTiVCrMnFeCoNiCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaUNpPuAmCmBkCfEsFmMdNoLrg??????????????????????????????????????????????????????????????????????????????????????????????????????? #=>?@ABCDEFA The make, model or name of the source of radiation.][0textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no0._diffrn_source_types cif_core.dic2.0.1 NSLS beamline X8CRigaku RU200??#HIJKLMNOPQa The voltage in kilovolts at which the radiation source was operated. floats cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no-9 kilovolts][0_diffrn_source_voltage?[ cif_core.dic2.0.1rom#STUVWXYZ[T The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln.index_h, _diffrn_standard_refln.index_k and _diffrn_standard_refln.index_l. This is the same code as the _diffrn_refln.standard_code in the DIFFRN_REFLN list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_standard_refln_code cif_core.dic2.0.1_diffrn_refln.standard_code12c1c2????#]^_`abcdefg^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.iddiffrn_standard_refln1diffrn _diffrn.id#ijklmnopqrq Miller index h of a standard reflection used in the diffraction measurement process.intnumb-?[0-9]+yes[_diffrn_standard_refln_index_h9] cif_core.dic2.0.10_diffrn_standard_refln.index_k_diffrn_standard_refln.index_l miller_index#tuvwxyz{|}q Miller index k of a standard reflection used in the diffraction measurement process.E_Gint numb-?[0-9]+yes _diffrn_standard_refln_index_k  cif_core.dic2.0.1ode_diffrn_standard_refln.index_h_diffrn_standard_refln.index_l miller_index#€‚ƒ„…†‡ˆq Miller index l of a standard reflection used in the diffraction measurement process.intnumb-?[0-9]+yesn_diffrn_standard_refln_index_lou cif_core.dic2.0.1_diffrn_standard_refln.index_h_diffrn_standard_refln.index_k miller_index#Š‹ŒŽ‘’“â The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno100.0.ar100.0100.0{}_diffrn_standards_decay_%esI cif_core.dic2.0.1n_s#•–—˜™š›œž^ This data item is a pointer to _diffrn.id in the DIFFRN category.t codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesb _diffrn.id)[diffrn_standards1)])diffrn9] _diffrn.id# ¡¢£¤¥¦§¨©} The number of reflection intensities between the measurement of standard reflection intensities. viinthnumb-?[0-9]+no00_,.0!@ _diffrn_standards_interval_count cif_core.dic2.0.1if_#«¬­®¯°±²³´l The time in minutes between the measurement of standard reflection intensities.floatf tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Ano-]minutesb00if.0so_diffrn_standards_interval_timec cif_core.dic2.0.10#¶·¸¹º»¼½¾¿Àƒ The number of unique standard reflections used during the measurement of the diffraction intensities.intnumb-?[0-9]+noTh00f .0eg_diffrn_standards_number cif_core.dic2.0.1y t#ÂÃÄÅÆÇÈÉÊË© The standard uncertainty (estimated standard deviation) of the individual mean standard scales applied to the intensity data.nglfloatif_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_diffrn_standards_scale_sigma cif_core.dic2.0.1 ch#ÍÎÏÐÑÒÓÔÕÖ{ The standard uncertainty of the individual mean standard scales applied to the intensity data.efloatif_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._diffrn_standards_scale_u cif_core.dic2.3_diffrn_standards.scale_sigma alternate#ØÙÚÛÜÝÞßàáâã= A description of special aspects of the entity.rMntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oErnoWR#åæçèé4 Formula mass in daltons of the entity.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.01.0.1.0#ëìíîïðñÒ The value of _entity.id must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nyes _atom_site.label_entity_id_entity_keywords.entity_id_entity_link.entity_id_1_entity_link.entity_id_2_entity_name_com.entity_id_entity_name_sys.entity_id_entity_poly.entity_id_entity_src_gen.entity_id_entity_src_nat.entity_id_struct_asym.entity_id_struct_ref.entity_id#óôõö÷øª The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category. ucodelecuchar in'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nornnatmansynnd Fx> entity isolated from a natural source entity isolated from a genetically manipulated source entity obtained synthetically#úûüýþÿ’ Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no polymernon-polymerwaterentity is a polymerentity is not a polymerwater in the solvent model#O This data item is a pointer to _entity.id in the ENTITY category.acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_keywords1entity _entity.id#    . Keywords describing this entity.antextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ardyesx polypeptidenatural productpolysaccharide???#u A description of special aspects of a link between chemical components in the structure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dicno0.# !À The entity ID of the first of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyes  _entity.ide  entity_link 2s aentitye  _entity.idry##$%&'()*+,Á The entity ID of the second of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category.00.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesc _entity.id entity_link3entity _entity.id#./01234567ð For a polymer entity, the sequence number in the first of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intnumb-?[0-9]+no_entity_poly_seq.num entity_link4entity_poly_seqr_entity_poly_seq.num#9:;<=>?@ABñ For a polymer entity, the sequence number in the second of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. intinumb-?[0-9]+noof_entity_poly_seq.num entity_link.5loaentity_poly_seq_entity_poly_seq.num#DEFGHIJKLMd This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes  _chem_link.idniq entity_linki1dur chem_link  _chem_link.ide d#OPQRSTUVWXO This data item is a pointer to _entity.id in the ENTITY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.id entity_name_comr1stientity d _entity.id #Z[\]^_`abc+ A common name for the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*igmyesHIV protease monomerhemoglobin alpha chain2-fluoro-1,4-dichloro benzenearbutin????#efghijkO This data item is a pointer to _entity.id in the ENTITY category.|codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_name_sysc1entityic _entity.id#mnopqrstuv1 The systematic name for the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes hydroquinone-beta-D-pyranosideEC 2.1.1.12-fluoro-1,4-dichlorobenzene???#xyz{|}~L The system used to generate the systematic name of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no Chemical Abstracts conventionsenzyme conventionSigma catalog???#€‚ƒ„…†O This data item is a pointer to _entity.id in the ENTITY category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)yes%_entity_poly_seq.entity_id _entity.id entity_poly1e.lentity_e _entity.idit#ˆ‰Š‹ŒŽ‘’¸ A flag to indicate whether the polymer contains at least one monomer unit with chirality different from that specified in _entity_poly.type.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enontnonyesy x67 polymer contains no monomers with different chirality abbreviation for "no" polymer contains at least one monomer with different chirality abbreviation for "yes"#”•–—˜™š² A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by _entity_poly.type.obucodeticuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nononyesy#opolymer contains no different linksabbreviation for "no" polymer contains at least one different linkabbreviation for "yes"ntr#œžŸ ¡¢‚ A flag to indicate whether the polymer contains at least one monomer that is not considered standard.ucode\{}ucharz0-'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pnornonyesy (tpolymer contains no nonstandard monomersabbreviation for "no" polymer contains at least one nonstandard monomerabbreviation for "yes" #¤¥¦§¨©ª4 The number of monomers in the polymer.intnumb-?[0-9]+no11.1#¬­®¯°±²& The type of the polymer.[ ucode<>/uchar=*A'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ynourpolypeptide(D)polypeptide(L)polydeoxyribonucleotidepolyribonucleotidepolysaccharide(D)polysaccharide(L)other???????#´µ¶·¸¹ºC A description of special aspects of the polymer type.ctextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 3monomer Ala 16 is a D-amino acidthe oligomer contains alternating RNA and DNA units ??f #¼½¾¿ÀÁÂO This data item is a pointer to _entity.id in the ENTITY category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes._entity_poly.entity_identity_poly_seq2 entity_poly_entity_poly.entity_id#ÄÅÆÇÈÉÊËÌÍ… A flag to indicate whether this monomer in the polymer is heterogeneous in sequence. This would be rare.#$%ucode]*uchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*notinononyesy-)sequence is not heterogeneous at this monomerabbreviation for "no"sequence is heterogeneous at this monomerabbreviation for "yes" Fo#ÏÐÑÒÓÔÕÖd This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.identity_poly_seq1 chem_comp _chem_comp.id#ØÙÚÛÜÝÞßàá The value of _entity_poly_seq.num must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number and that the sequence numbers must progress in increasing numerical order..intanumb-?[0-9]+yes_11.1_atom_site.label_seq_id_entity_link.entity_seq_num_1_entity_link.entity_seq_num_2_struct_ref_seq.seq_align_beg_struct_ref_seq.seq_align_end_struct_ref_seq_dif.seq_numth#ãäåæçèéêO This data item is a pointer to _entity.id in the ENTITY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_src_gen1entityTh _entity.idpo#ìíîïðñòóôõf The common name of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomanyeastbacteria??? #÷øùúûüýw A description of special aspects of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ÿ` The genus of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no HomoSaccharomycesEscherichia???#   b The species of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no sapienscerevisiaecoli???# n The strain of the natural organism from which the gene was obtained, if relevant.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no DH5aBMH 71-18??#a The tissue of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noheartlivereye lens???# !"#} The subcellular fraction of the tissue of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onyno mitochondrianucleusmembrane ???o#%&'()*+r The common name of the organism that served as host for the production of the entity. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noyeastbacteria??#-./0123ƒ A description of special aspects of the organism that served as host for the production of the entity.)textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nor #56789l The genus of the organism that served as host for the production of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noag SaccharomycesEscherichia?? #;<=>?@An The species of the organism that served as host for the production of the entity. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no  cerevisiaecoliio??#CDEFGHIm The strain of the organism that served as host for the production of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no DH5aBMH 71-18??#KLMNOPQ{ A description of special aspects of the plasmid that produced the entity in the host organism.rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#STUVWc The name of the plasmid that produced the entity in the host organism.@textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*he noonpET3CpT123sab DN??#YZ[\]^_` The common name of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesymanyeastbacteria???#abcdefgq A description of special aspects of the organism from which the entity was isolated.mertextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*noha#ijklmO This data item is a pointer to _entity.id in the ENTITY category.acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_src_nat1entity _entity.id#opqrstuvwxK The genus of the organism from which the entity was isolated.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes HomoSaccharomycesEscherichia???#z{|}~€M The species of the organism from which the entity was isolated.is textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*in yesn sapienscerevisiaecoliumb???#‚ƒ„…†‡ˆL The strain of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes DH5aBMH 71-18??#Š‹ŒŽL The tissue of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesheartlivereye lens???#’“”•–—˜w The subcellular fraction of the tissue of the organism from which the entity was isolated.ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes mitochondrianucleusmembrane???#š›œžŸ © The value of _entry.id identifies the data block. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yese_audit_block_codesm  cif_core.dic2.0.1 _atom_sites.entry_id_cell.entry_id_cell_measurement.entry_id_chemical.entry_id_chemical_formula.entry_id_computing.entry_id_database.entry_id_database_PDB_matrix.entry_id_entry_link.entry_id_exptl.entry_id_geom.entry_id_journal.entry_id_phasing_averaging.entry_id_phasing_isomorphous.entry_id_phasing_MAD.entry_id_phasing_MIR.entry_id_publ.entry_id_publ_manuscript_incl.entry_id_refine.entry_id_refine_analyze.entry_id_reflns.entry_id_struct.entry_id_struct_keywords.entry_id_struct_mon_details.entry_id_symmetry.entry_id#¢£¤¥¦§¨©ª A description of the relationship between the data blocks identified by _entry_link.id and _entry_link.entry_id.^-]textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_audit_link_block_description cif_core.dic2.0.1#¬­®¯°±²³M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id entry_link1entry _entry.id#µ¶·¸¹º»¼½¾s The value of _entry_link.id identifies a data block related to the current data block.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_audit_link_block_code cif_core.dic2.0.1#ÀÁÂÃÄÅÆÇ½ The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_millimetrespt0.00.0ec.0.0_exptl_absorpt_coefficient_mu fo cif_core.dic2.0.1#ÉÊËÌÍÎÏÐÑÒÓã The maximum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*.float)_,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano1.00.00.01.01.00.0_exptl_absorpt_correction_T_max cif_core.dic2.0.1#ÕÖרÙÚÛÜÝÞã The minimum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nohe1.00.00.0n o1.01.00.0ext_exptl_absorpt_correction_T_min/ cif_core.dic2.0.1#àáâãäåæçèé² The absorption correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available.ucodeuchar][ '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_exptl_absorpt_correction_type cif_core.dic2.0.1    analyticalcylinderempiricalgaussianintegrationmulti-scannonenumericalpsi-scanrefdelfsphere i   analytical from crystal shapecylindricalempirical from intensitiesGaussian from crystal shapeintegration from crystal shapesymmetry-related measurementsno correction appliednumerical from crystal shapepsi-scan correctionsrefined from delta-Fspherical#ëìíîïðñòóô° Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_absorpt_process_details a cif_core.dic2.0.1 thTompa analytical#ö÷øùúûüýþÿb The total number of crystals used in the measurement of intensities.int numb-?[0-9]+noen11 E.1.a_exptl_crystals_number cif_core.dic2.0.1*|+#  ™ Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal.preparation.whitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*{}'no*A_exptl_special_details cif_core.dic2.0.1eri#  M This data item is a pointer to _entry.id in the ENTRY category.thecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*"yes@ _entry.id^-]exptlesn1entryrev _entry.id#0 The method used in the experiment.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyes/ "#23 single-crystal x-ray diffractionsingle-crystal neutron diffractionsingle-crystal electron diffractionfiber x-ray diffractionfiber neutron diffractionfiber electron diffractionsingle-crystal joint x-ray and neutron diffractionsingle-crystal joint x-ray and electron diffractionsolution nmrsolid-state nmrtheoretical modelother$%? ????????????# !"#$%&J A description of special aspects of the experimental method.uetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 29 structuresminimized average structure??s#()*+,-.ð The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cellintdnumb-?[0-9]+noid11y_.1rm_exptl_crystal_F_000 cif_core.dic2.0.1B_m#0123456789( The colour of the crystal.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nnouc_exptl_crystal_colourtry cif_core.dic2.0.1ymm dark green#;<=>?@ABCDº The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_exptl_crystal_colour_lustre cif_core.dic2.3+_exptl_crystal.coloury.i alternate_limetallicdullclear???#FGHIJKLMNOPQº The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.onlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onot _exptl_crystal_colour_modifier  cif_core.dic2.3_exptl_crystal.colour alternate]?|  lightdarkwhitishblackishgrayishbrownishreddishpinkishorangishyellowishgreenishbluish ????????????#STUVWXYZ[\]^º The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.T_linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_colour_primary cif_core.dic2.3_exptl_crystal.colour  alternateimu colourlesswhiteblackgraybrownredpinkorangeyellowgreenblueviolete ????????????#`abcdefghijk% The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.orpfloaton numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno #mnopq  Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre).floatpsinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoyl0.00.0fr.0.0_exptl_crystal_density_diffrnfro cif_core.dic2.0.1eas#stuvwxyz{|· Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre). floattienumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomegagrams_per_cubic_metre<>/0.00.0a-0.0._exptl_crystal_density_mease cif_core.dic2.3c_exptl_crystal.density_meas_esdlassociated_esdesd#~€‚ƒ„…†‡ˆ‰Š‹N The estimated standard deviation of _exptl_crystal.density_meas.floatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnomegagrams_per_cubic_metre_exptl_crystal.density_measassociated_value#Ž‘’“”| The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomegagrams_per_cubic_metre0.00.0 0.0._exptl_crystal_density_meas_gtne cif_core.dic2.3;_exptl_crystal.density_meast alternate2.5Æ lower limit for the density (only the range within which the density lies was given in the original paper)ns#–—˜™š›œžŸ ¡¢£¤| The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas.floatctrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snontmegagrams_per_cubic_metrealc0.00.0 0.0._exptl_crystal_density_meas_lt  cif_core.dic2.3 _exptl_crystal.density_measr alternate f~1.05.0t Æspecimen floats in water upper limit for the density (only the range within which the density lies was given in the original paper)st#¦§¨©ª«¬­®¯°±²³´h Temperature in kelvins at which _exptl_crystal.density_meas was determined.float][ numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ynof_kelvins0.00.0rk0.0. _exptl_crystal_density_meas_temp cif_core.dic2.3esd#¶·¸¹º»¼½¾¿ÀÁb The estimated standard deviation of _exptl_crystal.density_meas_temp.hefloatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoinkelvinsr#ÃÄÅÆÇÈ' Temperature in kelvins above which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp. floatis numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_ckelvinsr0.00.0-g0.0.#_exptl_crystal_density_meas_temp_gte cif_core.dic2.3s _exptl_crystal.density_meas_temp alternate#ÊËÌÍÎÏÐÑÒÓÔÕÖ' Temperature in kelvins below which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp.lfloattalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noxpkelvinsu0.00.0da0.0.#_exptl_crystal_density_meas_temp_ltm cif_core.dic2.3_ _exptl_crystal.density_meas_temp alternateine300r The density was measured at some unspecified temperature below room temperature.p#ØÙÚÛÜÝÞßàáâãäåæE The method used to measure _exptl_crystal.density_meas.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_density_method cif_core.dic2.0.1sit#èéêëìíîïÎ Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the moleculestfloatffrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#ñòóôõö÷« A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_description cif_core.dic2.0.1ima#ùúûüýþÿà The value of _exptl_crystal.id must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*vyes _exptl_crystal_idand cif_core.dic2.0.1hys#_diffrn.crystal_id_exptl_crystal_grow.crystal_id_exptl_crystal_face.crystal_id_exptl_crystal_grow_comp.crystal_id_refln.crystal_id_e#  Š Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements.hitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*as.nooa_exptl_crystal_preparation)[ cif_core.dic2.0.1)])+mounted in an argon-filled quartz capillarye#  ¸ The maximum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.0.0.0_exptl_crystal_size_max cif_core.dic2.0.1 wh# !· The medial dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. float_exnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoti millimetresx0.00.0 .0.0_exptl_crystal_size_midi cif_core.dic2.0.1 ##$%&'()*+,-¸ The minimum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inode millimetresg0.00.0 .0.0_exptl_crystal_size_ming cif_core.dic2.0.1 #/0123456789× The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.efloat)?ynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnos_ millimetrese0.00.0.0.0_exptl_crystal_size_rad cif_core.dic2.0.1#;<=>?@ABCDEl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_exptl_crystal.idexptl_crystal_face1 exptl_crystal_exptl_crystal.id #GHIJKLMNOP— The chi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist. float shnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nodadegreesi_exptl_crystal_face_diffr_chilea cif_core.dic2.0.1 #RSTUVWXYZ™ The kappa diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.nsifloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_exptl_crystal_face_diffr_kappa cif_core.dic2.0.1tur#\]^_`abcd— The phi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.dfloatesenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nos degreesw_exptl_crystal_face_diffr_phiund cif_core.dic2.0.1den#fghijklmn— The psi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.floatinenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pno degrees _exptl_crystal_face_diffr_psimpe cif_core.dic2.0.1#pqrstuvwxx Miller index h of the crystal face associated with the value _exptl_crystal_face.perp_dist.intnumb-?[0-9]+yesm_exptl_crystal_face_index_h cif_core.dic2.0.1_exptl_crystal_face.index_k_exptl_crystal_face.index_l miller_index#z{|}~€‚ƒx Miller index k of the crystal face associated with the value _exptl_crystal_face.perp_dist.intMnumb-?[0-9]+yesl_exptl_crystal_face_index_kt cif_core.dic2.0.1 _exptl_crystal_face.index_h_exptl_crystal_face.index_l  miller_index#…†‡ˆ‰Š‹ŒŽx Miller index l of the crystal face associated with the value _exptl_crystal_face.perp_dist.intanumb-?[0-9]+yes|_exptl_crystal_face_index_le cif_core.dic2.0.1_exptl_crystal_face.index_h_exptl_crystal_face.index_k miller_index#‘’“”•–—˜™~ The perpendicular distance in millimetres from the face to the centre of rotation of the crystal.tefloatTL_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno  millimetresi0.00.0L_.0.0_exptl_crystal_face_perp_distshi cif_core.dic2.0.1#›œžŸ ¡¢£¤¥D The physical apparatus in which the crystal was grown.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  Linbro platesandwich boxACA platesue???d#§¨©ª«¬­a The nature of the gas or gas mixture in which the crystal was grown.ysttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*al_noryroom airnitrogenargonce.???y#¯°±²³´µl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyes_exptl_crystal.id][ exptl_crystal_grow%?10-9 exptl_crystal_exptl_crystal.idati#·¸¹º»¼½¾¿ÀE A description of special aspects of the crystal growth.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hisnoapeur Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing. Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days. The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all.??? #ÂÃÄÅÆÇÈ3 The method used to grow the crystals.[textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0 nobatch precipitationbatch dialysishanging drop vapor diffusionsitting drop vapor diffusion????#ÊËÌÍÎÏÐh A literature reference that describes the method used to grow the crystals.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no)[McPherson et al., 1988]+?][+#ÒÓÔÕÖר* The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in _exptl_crystal_grow.details.()float-ZanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.07.47.64.3???#ÚÛÜÝÞßàáâ` The ambient pressure in kilopascals at which the crystal was grown.floatt. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9] kilopascals0.00.0.0.0 _exptl_crystal_grow.pressure_esdassociated_esdesd#äåæçèéêëìíîu The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.pressure.e.pfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no? kilopascals_exptl_crystal_grow.pressureassociated_value#ðñòóôõö÷_ A description of the protocol used for seeding the crystal growth.ctextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nose Ëmacroseeding Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair.??#ùúûüýþÿi A literature reference that describes the protocol used to seed the crystal.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][+no?pStura et al., 1989s #c The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in _exptl_crystal_grow.details.tfloate.inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_exptl_crystal_grow.temp_esdassociated_esdf esd #     k A description of special aspects of temperature control during crystal growth.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#q The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.temp.expfloatce_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnofakelvins_exptl_crystal_grow.tempassociated_value# !"u The approximate time that the crystal took to grow to the size used for data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*o noll overnight2-4 days6 months0.0???t#$%&'()*: The concentration of the solution component. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no200 \ml0.1 ml{}'??a-#,-./012l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesn_exptl_crystal.idharexptl_crystal_grow_comp'1=*A exptl_crystal_exptl_crystal.idair#456789:;<=­ A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* A non Î'in 3 mM NaAzide The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured.???a#?@ABCDEõ The value of _exptl_crystal_grow_comp.id must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier.ssflinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lyes 1Aprotein in buffert???a#GHIJKLM> A common name for the component of the solution.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no protein in bufferacetic acid??ro#OPQRSTUj An identifier for the solution to which the given solution component belongs.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 1well solutionsolution A??? #WXYZ[\]3 The volume of the solution component.olinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no200 \ml0.1 ml??#_`abcde¢ A description of geometry not covered by the existing data names in the GEOM categories, such as least-squares planes._etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no]+_geom_special_details-9] cif_core.dic2.0.10#ghijklmnM This data item is a pointer to _entry.id in the ENTRY category. Thcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _entry.idgeom1+)[entry][0 _entry.id)])#pqrstuvwxyà An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anomm_atom_site_auth_label-_atom_site.auth_asym_ide geom_angle1 atom_site_atom_site.auth_asym_ide#{|}~€‚ƒ„…á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cnoprmm_atom_site_auth_label _atom_site.auth_asym_ide geom_angleh 2  atom_site _atom_site.auth_asym_id#‡ˆ‰Š‹ŒŽ‘à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id geom_angle3  atom_site in_atom_site.auth_asym_ida#“”•–—˜™š›œà An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode9]char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0.0noxpmm_atom_site_auth_label_atom_site.auth_atom_id geom_angle1 atom_site_atom_site.auth_atom_id#Ÿ ¡¢£¤¥¦§¨©á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*stinodamm_atom_site_auth_label _atom_site.auth_atom_id geom_angle2 atom_site[0-_atom_site.auth_atom_ide#«¬­®¯°±²³´µà An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_labelm_atom_site.auth_atom_id geom_angle3 atom_site_atom_site.auth_atom_id#·¸¹º»¼½¾¿ÀÁà An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*onoexmm_atom_site_auth_label _atom_site.auth_comp_id geom_anglear1_,. atom_site#$%_atom_site.auth_comp_id#ÃÄÅÆÇÈÉÊËÌÍá An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.uticodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no bmm_atom_site_auth_labele_atom_site.auth_comp_ida geom_angleor2the atom_sitent _atom_site.auth_comp_ido#ÏÐÑÒÓÔÕÖרÙà An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noinmm_atom_site_auth_labels_atom_site.auth_comp_id  geom_anglero3 of atom_site a _atom_site.auth_comp_id #ÛÜÝÞßàáâãäåß An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anom mm_atom_site_auth_label _atom_site.auth_seq_idti geom_anglene1har atom_site,.;_atom_site.auth_seq_id|^#çèéêëìíîïðñà An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_angle2 atom_site_atom_site.auth_seq_idde#óôõö÷øùúûüýß An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label<_atom_site.auth_seq_id* geom_angle3ml0 atom_site_atom_site.auth_seq_id#ÿ         Î The identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.a-codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyes_geom_angle_atom_site_label_1 cif_core.dic2.0.1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3 _atom_site.id  geom_anglea 1 po atom_sited i _atom_site.id Th#             The identifier of the second of the three atom sites that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.inecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uyesi_geom_angle_atom_site_label_2ry. cif_core.dic2.0.1_,._geom_angle.atom_site_id_1_geom_angle.atom_site_id_3 _atom_site.id geom_angleym2 atom_site _atom_site.id#      ! " # $ % & ' Î The identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.h_codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_geom_angle_atom_site_label_3]*c cif_core.dic2.0.1aut_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2 _atom_site.idsit geom_anglesi3sym atom_site _atom_site.id#) * + , - . / 0 1 2 3 4 5 6 à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anomm_atom_site_label_atom_site.label_alt_id geom_angle1_si atom_site_atom_site.label_alt_id#8 9 : ; < = > ? @ A B á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.][ codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_nolamm_atom_site_labelh__atom_site.label_alt_id geom_angleom2 atom_siteth__atom_site.label_alt_id#D E F G H I J K L M N à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_id geom_angle3 atom_site_atom_site.label_alt_id#P Q R S T U V W X Y Z á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]nomm_atom_site_labelut_atom_site.label_asym_id geom_angleom1 atom_sitetom_atom_site.label_asym_id#\ ] ^ _ ` a b c d e f â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.egcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+nomm_atom_site_labelut_atom_site.label_asym_id geom_angleom2 atom_sitetom_atom_site.label_asym_id#h i j k l m n o p q r á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.atecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-nomm_atom_site_labelte_atom_site.label_asym_id geom_angle3eor atom_site_atom_site.label_asym_id#t u v w x y z { | } ~ á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.E catcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_labells_atom_site.label_atom_id geom_anglero1 of atom_site a _atom_site.label_atom_id#€ ‚ ƒ „ … † ‡ ˆ ‰ Š â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nom_mm_atom_site_labelto_atom_site.label_atom_id geom_anglear2tom atom_siteato_atom_site.label_atom_id#Œ Ž ‘ ’ “ ” • – á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*om_nolamm_atom_site_labelh__atom_site.label_atom_id geom_angleom3 atom_siteth__atom_site.label_atom_id#˜ ™ š › œ ž Ÿ   ¡ ¢ á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode>()uchar-Za'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnomm_atom_site_label*_atom_site.label_comp_id geom_angle1ato atom_sited_atom_site.label_comp_id#¤ ¥ ¦ § ¨ © ª « ¬ ­ ® â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.~!ucode*|+uchares'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noicmm_atom_site_label_atom_site.label_comp_id geom_angle_32ato atom_site_atom_site.label_comp_id#° ± ² ³ ´ µ ¶ · ¸ ¹ º á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. isucode _aucharn t'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label{}_atom_site.label_comp_id geom_anglean3sit atom_site_atom_site.label_comp_id#¼ ½ ¾ ¿ À Á Â Ã Ä Å Æ à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnnumb-?[0-9]+no _atom_site.label_seq_id  geom_anglen 1SIT atom_sitecat_atom_site.label_seq_idr#È É Ê Ë Ì Í Î Ï Ð Ñ á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+no_atom_site.label_seq_id  geom_angleti2he  atom_sitee a_atom_site.label_seq_ide#Ó Ô Õ Ö × Ø Ù Ú Û Ü à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+no_atom_site.label_seq_id geom_angle3  atom_site _atom_site.label_seq_idr#Þ ß à á â ã ä å æ ç – This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.h_ucode_siucharid'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tno_geom_angle_publ_flag  cif_core.dic2.0.1nonyesy$ do not include angle in special listabbreviation for "no"do include angle in special listabbreviation for "yes"f#é ê ë ì í î ï ð ñ ò j The symmetry code of the first of the three atom sites that define the angle.symopitechar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_si_geom_angle_site_symmetry_1 cif_core.dic2.0.147_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#ô õ ö ÷ ø ù ú û ü ý þ k The symmetry code of the second of the three atom sites that define the angle.symop\{}char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?_siyesy1_555eom_geom_angle_site_symmetry_2t cif_core.dic2.0.1_id47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#!!!!!!!!! ! !j The symmetry code of the third of the three atom sites that define the angle. symopcatchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?]*+yes1_555om__geom_angle_site_symmetry_3l cif_core.dic2.0.147_645it!4th symmetry operation applied7th symm. posn.; +a on x; -b on y# ! !!!!!!!!!!® Angle in degrees defined by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and _geom_angle.atom_site_id_3.E floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?notedegrees _geom_angley cif_core.dic2.0.1eor_geom_angle.value_esdatoassociated_esdesd#!!!!!!!! !!!"!#!j The standard uncertainty (estimated standard deviation) of _geom_angle.value. float itnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnocodegreesr_geom_angle.value{}'associated_value#%!&!'!(!)!*!+!,!Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ee codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ano amm_atom_site_auth_labelo_atom_site.auth_asym_id_ geom_bond1e atom_site_atom_site.auth_asym_idA#.!/!0!1!2!3!4!5!6!7!8!Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ofcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noatmm_atom_site_auth_labelt_atom_site.auth_asym_id  geom_bondate2 atom_site_atom_site.auth_asym_id'#:!;!!?!@!A!B!C!D!Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.of atcodehechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noatmm_atom_site_auth_labelt_atom_site.auth_atom_id  geom_bondate1 atom_site_atom_site.auth_atom_id}#F!G!H!I!J!K!L!M!N!O!P!Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.e atcodethchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no imm_atom_site_auth_labell_atom_site.auth_atom_id  geom_bondgor2 atom_sitecha_atom_site.auth_atom_id!#R!S!T!U!V!W!X!Y!Z![!\!Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.hircodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noismm_atom_site_auth_labelm_atom_site.auth_comp_id  geom_bondTE 1 is atom_site_atom_site.auth_comp_id)#^!_!`!a!b!c!d!e!f!g!h!Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.f codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_auth_label _atom_site.auth_comp_idh geom_bondATO2teg atom_site_atom_site.auth_comp_id#j!k!l!m!n!o!p!q!r!s!t!Ü An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*lnod mm_atom_site_auth_label _atom_site.auth_seq_id geom_bond9]+1o atom_sitee.l_atom_site.auth_seq_idti#v!w!x!y!z!{!|!}!~!!€!Ý An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.o _codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idd geom_bonde2  atom_site _atom_site.auth_seq_iddr#‚!ƒ!„!…!†!‡!ˆ!‰!Š!‹!Œ!Ë The identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.)codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes__geom_bond_atom_site_label_1 cif_core.dic2.0.1_geom_bond.atom_site_id_2ist _atom_site.iddo  geom_bondspe1abb atom_sites"f _atom_site.id #Ž!!!‘!’!“!”!•!–!—!˜!™!š!›!Ì The identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.yes_geom_bond_atom_site_label_2 cif_core.dic2.0.1; +_geom_bond.atom_site_id_1  _atom_site.id geom_bond 2 atom_site _atom_site.id#!ž!Ÿ! !¡!¢!£!¤!¥!¦!§!¨!©!ª!Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.ymmcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_id geom_bond1 atom_site_atom_site.label_alt_idy#¬!­!®!¯!°!±!²!³!´!µ!¶!Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_id geom_bond 2le  atom_sited b_atom_site.label_alt_id #¸!¹!º!»!¼!½!¾!¿!À!Á!Â!Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_bondd u1y ( atom_sited d_atom_site.label_asym_id#Ä!Å!Æ!Ç!È!É!Ê!Ë!Ì!Í!Î!ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inod.mm_atom_site_label i_atom_site.label_asym_id geom_bonde 2  atom_siteory_atom_site.label_asym_id#Ð!Ñ!Ò!Ó!Ô!Õ!Ö!×!Ø!Ù!Ú!Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.ptatcodeerchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*he no mm_atom_site_labels _atom_site.label_atom_id geom_bond 1OM_ atom_site_atom_site.label_atom_id#Ü!Ý!Þ!ß!à!á!â!ã!ä!å!æ!ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.datcodee char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no mm_atom_site_labeler_atom_site.label_atom_id geom_bond AT2ate atom_sitetco_atom_site.label_atom_id#è!é!ê!ë!ì!í!î!ï!ð!ñ!ò!Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.naucodeof uchar th'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_labels _atom_site.label_comp_id geom_bond 1OM_ atom_site_atom_site.label_comp_id#ô!õ!ö!÷!ø!ù!ú!û!ü!ý!þ!ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.nucodentiucharirs'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inod.mm_atom_site_label i_atom_site.label_comp_id geom_bonde 2  atom_siteory_atom_site.label_comp_id#""""""""" " "Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.optintinumb-?[0-9]+noes_atom_site.label_seq_id  geom_bond 1ta  atom_site to_atom_site.label_seq_id # " """""""""Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+no _atom_site.label_seq_id  geom_bondtwo2es  atom_site _atom_site.label_seq_id #""""""""" "< The intramolecular bond distance in angstroms.float_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoti angstroms!0.00.0.0.0_geom_bond_distance cif_core.dic2.0.1_geom_bond.dist_esdassociated_esdptesdi#""#"$"%"&"'"(")"*"+","-"."/"h The standard uncertainty (estimated standard deviation) of _geom_bond.dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms _geom_bond.dist_associated_value#1"2"3"4"5"6"7"8"´ This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances.ucodeucharhar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nos__geom_bond_publ_flag cif_core.dic2.0.1nonyesya#do not include bond in special listabbreviation for "no"do include bond in special listabbreviation for "yes"!#:";"<"=">"?"@"A"B"C"g The symmetry code of the first of the two atom sites that define the bond.hsymopis char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?odeyesr1_555:"&_geom_bond_site_symmetry_1 cif_core.dic2.0.1ite47_645f_!4th symmetry operation applied7th symm. posn.; +a on x; -b on yi#E"F"G"H"I"J"K"L"M"N"O"h The symmetry code of the second of the two atom sites that define the bond.symopierchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? yesi1_555s a_geom_bond_site_symmetry_2d  cif_core.dic2.0.1ate47_645de!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#Q"R"S"T"U"V"W"X"Y"Z"["? The bond valence calculated from _geom_bond.dist.intnumb-?[0-9]+no_geom_bond_valence  cif_core.dic2.3r#]"^"_"`"a"b"c"d"à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id geom_contact1! atom_site _atom_site.auth_asym_id #f"g"h"i"j"k"l"m"n"o"p"á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.d dcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id geom_contact2 atom_site An_atom_site.auth_asym_ido#r"s"t"u"v"w"x"y"z"{"|"à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode.lchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label_atom_site.auth_atom_id geom_contact1  atom_sitenti_atom_site.auth_atom_ido#~""€""‚"ƒ"„"…"†"‡"ˆ"á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atoatcodetochar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label_atom_site.auth_atom_id geom_contact2opt atom_siteof _atom_site.auth_atom_ids#Š"‹"Œ""Ž"""‘"’"“"”"à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_id geom_contact1  atom_sitenti_atom_site.auth_comp_ido#–"—"˜"™"š"›"œ""ž"Ÿ" "á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._sicodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_id geom_contact2  atom_sitenti_atom_site.auth_comp_idt#¢"£"¤"¥"¦"§"¨"©"ª"«"¬"ß An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_contact1  atom_site id_atom_site.auth_seq_idwo#®"¯"°"±"²"³"´"µ"¶"·"¸"à An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_seq_idf  geom_contact2tes atom_site _atom_site.auth_seq_id #º"»"¼"½"¾"¿"À"Á"Â"Ã"Ä"Î The identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesm_geom_contact_atom_site_label_1 cif_core.dic2.0.1?((_geom_contact.atom_site_id_2 _atom_site.id-9] geom_contact1rom atom_site.00 _atom_site.id#Æ"Ç"È"É"Ê"Ë"Ì"Í"Î"Ï"Ð"Ñ"Ò"Ó"Ï The identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*|yes0_geom_contact_atom_site_label_2 cif_core.dic2.0.1_geom_contact.atom_site_id_1 _atom_site.id" geom_contact2 atom_site _atom_site.id#Õ"Ö"×"Ø"Ù"Ú"Û"Ü"Ý"Þ"ß"à"á"â"à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nno bmm_atom_site_labelat_atom_site.label_alt_ids geom_contact1yes atom_site"_atom_site.label_alt_id#ä"å"æ"ç"è"é"ê"ë"ì"í"î"á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.if_codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enolimm_atom_site_label; _atom_site.label_alt_id geom_contact2" atom_site_atom_site.label_alt_id#ð"ñ"ò"ó"ô"õ"ö"÷"ø"ù"ú"á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.th codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_contact1 atom_site_atom_site.label_asym_id#ü"ý"þ"ÿ"#######â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.sicodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnoinmm_atom_site_labelm__atom_site.label_asym_id geom_contact2 atom_site:"&_atom_site.label_asym_id## # # # # ######á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.m satcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*poinotomm_atom_site_label _atom_site.label_atom_id geom_contact1 atom_site\{}_atom_site.label_atom_id############â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atatcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*o _noaumm_atom_site_label _atom_site.label_atom_id geom_contact2][  atom_site~!@_atom_site.label_atom_id# #!#"###$#%#&#'#(#)#*#á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.thaucode ucharont'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*rnosimm_atom_site_label _atom_site.label_comp_id geom_contact1 atom_site<>/_atom_site.label_comp_id#,#-#.#/#0#1#2#3#4#5#6#â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.siucode uchare t'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _mm_atom_site_labelth_atom_site.label_comp_id geom_contact2 atom_site\{}_atom_site.label_comp_id#8#9#:#;#<#=#>#?#@#A#B#à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb-?[0-9]+no _atom_site.label_seq_idr geom_contact1n t atom_site AT_atom_site.label_seq_ide#D#E#F#G#H#I#J#K#L#M#á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. inttnumb-?[0-9]+nowo_atom_site.label_seq_id  geom_contact2  atom_sitem i_atom_site.label_seq_ids#O#P#Q#R#S#T#U#V#W#X#< The interatomic contact distance in angstroms.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_geom_contact_distance cif_core.dic2.0.1opt_geom_contact.dist_esd oassociated_esdhaesd #Z#[#\#]#^#_#`#a#b#c#d#e#f#g#k The standard uncertainty (estimated standard deviation) of _geom_contact.dist.floatth_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no angstroms"_geom_contact.distassociated_value#i#j#k#l#m#n#o#p#º This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.Zaucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eno_geom_contact_publ_flagt cif_core.dic2.0.1-9]nonyesy'#do not include distance in special listabbreviation for "no"do include distance in special listabbreviation for "yes"#r#s#t#u#v#w#x#y#z#{#j The symmetry code of the first of the two atom sites that define the contact.casymopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yeso1_555te__geom_contact_site_symmetry_1.0. cif_core.dic2.0.1te_47_645si!4th symmetry operation applied7th symm. posn.; +a on x; -b on yi#}#~##€##‚#ƒ#„#…#†#‡#k The symmetry code of the second of the two atom sites that define the contact.tsymop char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? yesO1_555ry._geom_contact_site_symmetry_2:"& cif_core.dic2.0.147_645_a!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#‰#Š#‹#Œ##Ž###‘#’#“#~ The angle in degrees defined by the donor-, hydrogen- and acceptor-atom sites in a hydrogen bond.esfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno t angstroms AT0.00.0f_.0.0_geom_hbond_angle_DHA\{} cif_core.dic2.0.1oli_geom_hbond.angle_DHA_esdassociated_esddesdm#•#–#—#˜#™#š#›#œ##ž#Ÿ# #¡#¢#n The standard uncertainty (estimated standard deviation) of _geom_hbond.angle_DHA.f floatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inor  angstromsel__geom_hbond.angle_DHA ATassociated_value#¤#¥#¦#§#¨#©#ª#«#Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*sno mm_atom_site_auth_label _atom_site.auth_asym_ida geom_hbondsi1asy atom_site _atom_site.auth_asym_id#­#®#¯#°#±#²#³#´#µ#¶#·#Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ino mm_atom_site_auth_label _atom_site.auth_asym_idi geom_hbondom2el_ atom_site _atom_site.auth_asym_ids#¹#º#»#¼#½#¾#¿#À#Á#Â#Ã#Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hno smm_atom_site_auth_label _atom_site.auth_asym_idi geom_hbondoi3ato atom_site_id_atom_site.auth_asym_idE#Å#Æ#Ç#È#É#Ê#Ë#Ì#Í#Î#Ï#Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thenosimm_atom_site_auth_labelt_atom_site.auth_atom_ids geom_hbondin1tom atom_siteid _atom_site.auth_atom_id #Ñ#Ò#Ó#Ô#Õ#Ö#×#Ø#Ù#Ú#Û#Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* thno smm_atom_site_auth_label _atom_site.auth_atom_idi geom_hbondoi2ato atom_site_id_atom_site.auth_atom_idE#Ý#Þ#ß#à#á#â#ã#ä#å#æ#ç#Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*twonos mm_atom_site_auth_labelc_atom_site.auth_atom_idt geom_hbondr 3sit atom_site th_atom_site.auth_atom_idg#é#ê#ë#ì#í#î#ï#ð#ñ#ò#ó#Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nodamm_atom_site_auth_labeli_atom_site.auth_comp_id  geom_hbondte1 atom_siteumb_atom_site.auth_comp_id#õ#ö#÷#ø#ù#ú#û#ü#ý#þ#ÿ#Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.[codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noommm_atom_site_auth_label_atom_site.auth_comp_idi geom_hbondf_2 atom_site_atom_site.auth_comp_id#$$$$$$$$ $ $ $Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.[ecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inomm_atom_site_auth_label_atom_site.auth_comp_id geom_hbond3 atom_site_atom_site.auth_comp_id# $$$$$$$$$$$Ý An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inoremm_atom_site_auth_labela_atom_site.auth_seq_idn  geom_hbond1# atom_site_atom_site.auth_seq_id#$$$$$$$ $!$"$#$Ú An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.iccodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anosymm_atom_site_auth_label_atom_site.auth_seq_id geom_hbond2 atom_site_atom_site.auth_seq_id#%$&$'$($)$*$+$,$-$.$/$Ý An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.th codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_hbond3 atom_site_atom_site.auth_seq_idan#1$2$3$4$5$6$7$8$9$:$;$Ì The identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_geom_hbond_atom_site_label_A# cif_core.dic2.0.1#_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H _atom_site.idcer geom_hbondst1via atom_site  _atom_site.id_DH#=$>$?$@$A$B$C$D$E$F$G$H$I$J$É The identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest_geom_hbond_atom_site_label_Ds d cif_core.dic2.0.1te._geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_H _atom_site.id geom_hbond~!2z0- atom_siteo  _atom_site.idaut#L$M$N$O$P$Q$R$S$T$U$V$W$X$Y$Ì The identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyese_geom_hbond_atom_site_label_HTOM cif_core.dic2.0.1_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D _atom_site.idaut geom_hbondto3th_ atom_siteeom _atom_site.id#[$\$]$^$_$`$a$b$c$d$e$f$g$h$Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.sycodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*rno,.mm_atom_site_label0-_atom_site.label_alt_ida geom_hbondl 1ato atom_siteidi_atom_site.label_alt_ido#j$k$l$m$n$o$p$q$r$s$t$Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category..codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noarmm_atom_site_label}'_atom_site.label_alt_id geom_hbond_a2aut atom_siteato_atom_site.label_alt_idm#v$w$x$y$z${$|$}$~$$€$Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. tcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label),_atom_site.label_alt_id9 geom_hbond s3m_a atom_siteel _atom_site.label_alt_idi#‚$ƒ$„$…$†$‡$ˆ$‰$Š$‹$Œ$ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.mcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Enomm_atom_site_labelar_atom_site.label_asym_id geom_hbond-]1 atom_siteom__atom_site.label_asym_id#Ž$$$‘$’$“$”$•$–$—$˜$Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no Amm_atom_site_label_atom_site.label_asym_id geom_hbondZa2]*  atom_site_atom_site.label_asym_id#š$›$œ$$ž$Ÿ$ $¡$¢$£$¤$ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_label_atom_site.label_asym_id geom_hbondZa3]* atom_site_atom_site.label_asym_id#¦$§$¨$©$ª$«$¬$­$®$¯$°$ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. atcode dchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noTEmm_atom_site_label_atom_site.label_atom_id geom_hbond|+1 atom_siteom__atom_site.label_atom_id#²$³$´$µ$¶$·$¸$¹$º$»$¼$Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodea char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ATnotemm_atom_site_label_atom_site.label_atom_id geom_hbond*i2ore atom_siteite_atom_site.label_atom_id#¾$¿$À$Á$Â$Ã$Ä$Å$Æ$Ç$È$ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. atcode pchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*catnomm_atom_site_label_atom_site.label_atom_id geom_hbondsy3m_a atom_siteel_atom_site.label_atom_id#Ê$Ë$Ì$Í$Î$Ï$Ð$Ñ$Ò$Ó$Ô$ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.mucode toucharuth'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ynomm_atom_site_label,._atom_site.label_comp_id geom_hbond1om_ atom_site_atom_site.label_comp_id#Ö$×$Ø$Ù$Ú$Û$Ü$Ý$Þ$ß$à$Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodem_suchar AT'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label$%_atom_site.label_comp_id geom_hbondom2el_ atom_siteore_atom_site.label_comp_id#â$ã$ä$å$æ$ç$è$é$ê$ë$ì$ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ducode uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_no tmm_atom_site_label _atom_site.label_comp_id geom_hbond"&3`~! atom_site]* _atom_site.label_comp_id#î$ï$ð$ñ$ò$ó$ô$õ$ö$÷$ø$Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. inthnumb-?[0-9]+no t_atom_site.label_seq_idh geom_hbond 1 Th atom_site po_atom_site.label_seq_idT#ú$û$ü$ý$þ$ÿ$%%%%Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+no_atom_site.label_seq_id geom_hbond2$ atom_site_atom_site.label_seq_idi#%%%% % % % % %%Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intinumb-?[0-9]+no_atom_site.label_seq_id geom_hbond3 atom_site_atom_site.label_seq_id#%%%%%%%%%%u The distance in angstroms between the donor- and acceptor-atom sites in a hydrogen bond.harfloat:"&numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inolt angstromshbo0.00.0.0.0_geom_hbond_distance_DAm cif_core.dic2.0.1_geom_hbond.dist_DA_esdassociated_esdesd#%%%%% %!%"%#%$%%%&%'%(%y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DA.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno angstromsalt_geom_hbond.dist_DHassociated_value#*%+%,%-%.%/%0%1%u The distance in angstroms between the donor- and hydrogen-atom sites in a hydrogen bond. floatdronumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno  angstromsego0.00.0.0.0_geom_hbond_distance_DH- cif_core.dic2.0.1om__geom_hbond.dist_DH_esdlassociated_esdomesd#3%4%5%6%7%8%9%:%;%<%=%>%?%@%y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DH.hatfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno i angstroms _geom_hbond.dist_DHassociated_value#B%C%D%E%F%G%H%I%y The distance in angstroms between the hydrogen- and acceptor- atom sites in a hydrogen bond.$floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoe  angstromse t0.00.0 .0.0_geom_hbond_distance_HAd cif_core.dic2.0.1te._geom_hbond.dist_HA_esd associated_esd. esde#K%L%M%N%O%P%Q%R%S%T%U%V%W%X%y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_HA.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nona angstromshe _geom_hbond.dist_HAiassociated_value#Z%[%\%]%^%_%`%a%É This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry.e.lucodeuchar$'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_geom_hbond_publ_flag cif_core.dic2.0.1nonyesya#do not include bond in special listabbreviation for "no"do include bond in special listabbreviation for "yes" _a#c%d%e%f%g%h%i%j%k%l%h The symmetry code of the acceptor-atom site that defines the hydrogen bond.symopitechar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_hbond_site_symmetry_A cif_core.dic2.0.147_645An!4th symmetry operation applied7th symm. posn.; +a on x; -b on yt#n%o%p%q%r%s%t%u%v%w%x%e The symmetry code of the donor-atom site that defines the hydrogen bond.lsymop_sichar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?atoyesl1_555$_geom_hbond_site_symmetry_D cif_core.dic2.0.1$47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on ya#z%{%|%}%~%%€%%‚%ƒ%„%h The symmetry code of the hydrogen-atom site that defines the hydrogen bond.symopz0-char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?_idyesm1_555_geom_hbond_site_symmetry_Ho cif_core.dic2.0.1$47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#†%‡%ˆ%‰%Š%‹%Œ%%Ž%%%ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*mnomm_atom_site_auth_label_atom_site.auth_asym_id geom_torsion1 atom_site$_atom_site.auth_asym_id#’%“%”%•%–%—%˜%™%š%›%œ%è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnomm_atom_site_auth_label_atom_site.auth_asym_id geom_torsion2 atom_site_atom_site.auth_asym_id#ž%Ÿ% %¡%¢%£%¤%¥%¦%§%¨%ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.tcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id geom_torsion3% atom_site _atom_site.auth_asym_id #ª%«%¬%­%®%¯%°%±%²%³%´%è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_asym_idr geom_torsion4at  atom_site _atom_site.auth_asym_id #¶%·%¸%¹%º%»%¼%½%¾%¿%À%ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*etwnonomm_atom_site_auth_label _atom_site.auth_atom_idr geom_torsion1 atom_site]?|_atom_site.auth_atom_id)#Â%Ã%Ä%Å%Æ%Ç%È%É%Ê%Ë%Ì%è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodedachar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ngsnogemm_atom_site_auth_labela_atom_site.auth_atom_id9 geom_torsion2][0 atom_site]?[_atom_site.auth_atom_ids#Î%Ï%Ð%Ñ%Ò%Ó%Ô%Õ%Ö%×%Ø%ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.|atcode]+char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*egonomm_atom_site_auth_label_atom_site.auth_atom_id geom_torsion3 atom_siteist_atom_site.auth_atom_idm#Ú%Û%Ü%Ý%Þ%ß%à%á%â%ã%ä%è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iatnomm_atom_site_auth_label_atom_site.auth_atom_id geom_torsion4 atom_site_atom_site.auth_atom_id#æ%ç%è%é%ê%ë%ì%í%î%ï%ð%ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category..codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_id geom_torsion1 atom_site_atom_site.auth_comp_idr#ò%ó%ô%õ%ö%÷%ø%ù%ú%û%ü%è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noetmm_atom_site_auth_labelo_atom_site.auth_comp_id  geom_torsion2 pl atom_sitef _atom_site.auth_comp_idg#þ%ÿ%&&&&&&&&&ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_comp_ida geom_torsion3s t atom_site hy_atom_site.auth_comp_id# & & & &&&&&&&&è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noormm_atom_site_auth_label _atom_site.auth_comp_id geom_torsion4 atom_site|1[_atom_site.auth_comp_id1#&&&&&&&&&& &æ An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ccodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bnomm_atom_site_auth_label-_atom_site.auth_seq_id-2 geom_torsion1 atom_site_atom_site.auth_seq_idtr#"&#&$&%&&&'&(&)&*&+&,&ç An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.fcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anoutmm_atom_site_auth_label _atom_site.auth_seq_idde geom_torsion2>() atom_sitez0-_atom_site.auth_seq_id_a#.&/&0&1&2&3&4&5&6&7&8&æ An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.decodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_noaumm_atom_site_auth_label _atom_site.auth_seq_idde geom_torsion3>() atom_sitez0-_atom_site.auth_seq_id_a#:&;&<&=&>&?&@&A&B&C&D&ç An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.fcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anoutmm_atom_site_auth_label _atom_site.auth_seq_idde geom_torsion4>() atom_sitez0-_atom_site.auth_seq_id_a#F&G&H&I&J&K&L&M&N&O&P&Õ The identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.t codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyes _geom_torsion_atom_site_label_1  cif_core.dic2.0.1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4 _atom_site.id_si geom_torsion1tor atom_site _atom_site.id#R&S&T&U&V&W&X&Y&Z&[&\&]&^&_&Ö The identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.incodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes,_geom_torsion_atom_site_label_2w cif_core.dic2.0.1aut_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4 _atom_site.idid) geom_torsion2 atom_site _atom_site.id#a&b&c&d&e&f&g&h&i&j&k&l&m&n&Õ The identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.~!@codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesi_geom_torsion_atom_site_label_3 cif_core.dic2.0.1_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_4 _atom_site.id geom_torsion3% atom_site _atom_site.idona#p&q&r&s&t&u&v&w&x&y&z&{&|&}&Ö The identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.dcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ayesm_geom_torsion_atom_site_label_4 cif_core.dic2.0.1_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3 _atom_site.idour geom_torsion4t  atom_siteine _atom_site.id #&€&&‚&ƒ&„&…&†&‡&ˆ&‰&Š&‹&Œ&ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_ida geom_torsion1the atom_sitetha_atom_site.label_alt_ids#Ž&&&‘&’&“&”&•&–&—&˜&è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_idt geom_torsion2d o atom_siteite_atom_site.label_alt_ide#š&›&œ&&ž&Ÿ& &¡&¢&£&¤&ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_idn geom_torsion3hir atom_sitem s_atom_site.label_alt_id #¦&§&¨&©&ª&«&¬&­&®&¯&°&è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_id  geom_torsion4he  atom_siter a_atom_site.label_alt_ide#²&³&´&µ&¶&·&¸&¹&º&»&¼&è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_torsion1of  atom_sitefou_atom_site.label_asym_id#¾&¿&À&Á&Â&Ã&Ä&Å&Æ&Ç&È&é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.&codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_torsion2of  atom_site fo_atom_site.label_asym_id#Ê&Ë&Ì&Í&Î&Ï&Ð&Ñ&Ò&Ó&Ô&è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_torsion3ier atom_sitethe_atom_site.label_asym_id#Ö&×&Ø&Ù&Ú&Û&Ü&Ý&Þ&ß&à&é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_id geom_torsion4ier atom_site th_atom_site.label_asym_id#â&ã&ä&å&æ&ç&è&é&ê&ë&ì&è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_label_atom_site.label_atom_id geom_torsion1 of atom_sitetes_atom_site.label_atom_id#î&ï&ð&ñ&ò&ó&ô&õ&ö&÷&ø&é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodesichar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_sinomm_atom_site_label_atom_site.label_atom_id geom_torsion2 atom_site_atom_site.label_atom_id#ú&û&ü&ý&þ&ÿ&'''''è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodeeochar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.atno_4mm_atom_site_label_atom_site.label_atom_id geom_torsion3_si atom_site_atom_site.label_atom_id#''' ' ' ' ' ''''é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.z0-atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_labelio_atom_site.label_atom_id geom_torsion4m_s atom_siteato_atom_site.label_atom_id#'''''''''''è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode ucharcat'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*&no~!mm_atom_site_label_atom_site.label_comp_id geom_torsion1dic atom_site_atom_site.label_comp_id#'' '!'"'#'$'%'&'''('é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.tesucode ucharhe '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*sno tmm_atom_site_labelin_atom_site.label_comp_id geom_torsion2har atom_site>()_atom_site.label_comp_id#*'+','-'.'/'0'1'2'3'4'è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode deucharion'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nnoommm_atom_site_label _atom_site.label_comp_id geom_torsion3 atom_site`~!_atom_site.label_comp_id#6'7'8'9':';'<'='>'?'@'é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodeorsuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_no_amm_atom_site_label _atom_site.label_comp_id geom_torsion4>() atom_sitez0-_atom_site.label_comp_id#B'C'D'E'F'G'H'I'J'K'L'ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.eintnnumb-?[0-9]+no i_atom_site.label_seq_id_ geom_torsion1ATO atom_site_atom_site.label_seq_id.#N'O'P'Q'R'S'T'U'V'W'è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intfnumb-?[0-9]+no _atom_site.label_seq_id  geom_torsion2a p atom_siteite_atom_site.label_seq_id #Y'Z'['\']'^'_'`'a'b'ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+noti_atom_site.label_seq_ida geom_torsion3 de atom_siteang_atom_site.label_seq_idt#d'e'f'g'h'i'j'k'l'm'è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+no_atom_site.label_seq_id geom_torsion4nti atom_site of_atom_site.label_seq_id #o'p'q'r's't'u'v'w'x'µ This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles.tomucodeucharbel'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_geom_torsion_publ_flag cif_core.dic2.0.1nonyesy$ do not include angle in special listabbreviation for "no"do include angle in special listabbreviation for "yes" #z'{'|'}'~''€''‚'ƒ'q The symmetry code of the first of the four atom sites that define the torsion angle.torsymopierchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?&yes1_555_geom_torsion_site_symmetry_1 cif_core.dic2.0.1&47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on ya#…'†'‡'ˆ'‰'Š'‹'Œ''Ž''r The symmetry code of the second of the four atom sites that define the torsion angle.m_symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?tesyeso1_555ato_geom_torsion_site_symmetry_2 cif_core.dic2.0.147_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on yn#‘'’'“'”'•'–'—'˜'™'š'›'q The symmetry code of the third of the four atom sites that define the torsion angle.;:"symop$%?char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?e.lyesd1_555tor_geom_torsion_site_symmetry_3 cif_core.dic2.0.1&47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#'ž'Ÿ' '¡'¢'£'¤'¥'¦'§'r The symmetry code of the fourth of the four atom sites that define the torsion angle.SIsymopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?.atyes41_555om__geom_torsion_site_symmetry_4ato cif_core.dic2.0.1_si47_645!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#©'ª'«'¬'­'®'¯'°'±'²'³'8 The value of the torsion angle in degrees.floatangnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noATdegreesy _geom_torsion cif_core.dic2.0.1{}'_geom_torsion.value_esdassociated_esdm_esdo#µ'¶'·'¸'¹'º'»'¼'½'¾'¿'À'l The standard uncertainty (estimated standard deviation) of _geom_torsion.value.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnorsdegrees _geom_torsion.valuesassociated_value#Â'Ã'Ä'Å'Æ'Ç'È'É'B Journal data items are defined by the journal staff.omlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coden_ASTM cif_core.dic2.0.1#Ë'Ì'Í'Î'Ï'Ð'Ñ'Ò'B Journal data items are defined by the journal staff. ilinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yno_journal_coden_Cambridge cif_core.dic2.0.1*|+#Ô'Õ'Ö'×'Ø'Ù'Ú'Û'B Journal data items are defined by the journal staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'no _journal_coeditor_addressof  cif_core.dic2.0.1tha#Ý'Þ'ß'à'á'â'ã'ä'B Journal data items are defined by the journal staff.$%linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lno_journal_coeditor_code cif_core.dic2.0.1e.l#æ'ç'è'é'ê'ë'ì'í'B Journal data items are defined by the journal staff.thlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noit_journal_coeditor_emaila cif_core.dic2.0.1 AT#ï'ð'ñ'ò'ó'ô'õ'ö'B Journal data items are defined by the journal staff.itlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coeditor_fax' cif_core.dic2.0.1#ø'ù'ú'û'ü'ý'þ'ÿ'B Journal data items are defined by the journal staff.inlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+no i_journal_coeditor_named_ cif_core.dic2.0.1#((((((((B Journal data items are defined by the journal staff.pttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thenong_journal_coeditor_notest cif_core.dic2.0.1el_# ( ( ( (((((B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coeditor_phone cif_core.dic2.0.1 #((((((((B Journal data items are defined by the journal staff..codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*lnoda_journal_data_validation_number cif_core.dic2.0.1bel#(((( (!("(#(B Journal data items are defined by the journal staff.fo yyyy-mm-dd char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] itnoin_journal_date_accepted i cif_core.dic2.0.1teg#%(&('((()(*(+(,(B Journal data items are defined by the journal staff. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]'no_journal_date_from_coeditor  cif_core.dic2.0.1rre#.(/(0(1(2(3(4(5(B Journal data items are defined by the journal staff.eo yyyy-mm-ddgchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no_journal_date_printers_final cif_core.dic2.0.1de #7(8(9(:(;(<(=(>(B Journal data items are defined by the journal staff.et yyyy-mm-ddstchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]gleno_journal_date_printers_first cif_core.dic2.0.11-9#@(A(B(C(D(E(F(G(B Journal data items are defined by the journal staff. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no_journal_date_proofs_in cif_core.dic2.0.1 sy#I(J(K(L(M(N(O(P(B Journal data items are defined by the journal staff.to yyyy-mm-ddiochar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no_journal_date_proofs_out cif_core.dic2.0.1b o#R(S(T(U(V(W(X(Y(B Journal data items are defined by the journal staff.si yyyy-mm-dd char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no9]_journal_date_recd_copyright cif_core.dic2.0.1_55#[(\(](^(_(`(a(b(B Journal data items are defined by the journal staff. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no_journal_date_recd_electronicde  cif_core.dic2.0.1tes#d(e(f(g(h(i(j(k(B Journal data items are defined by the journal staff. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]plino. _journal_date_recd_hard_copy cif_core.dic2.0.1#m(n(o(p(q(r(s(t(B Journal data items are defined by the journal staff.*[ yyyy-mm-dd]+char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]_tono_journal_date_to_coeditor cif_core.dic2.0.1#v(w(x(y(z({(|(}(M This data item is a pointer to _entry.id in the ENTRY category. stcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesb _entry.id+)[journal01][0entry][+ _entry.id#(€((‚(ƒ(„(…(†(‡(ˆ(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_issue.; cif_core.dic2.0.1]*#Š(‹(Œ((Ž(((‘(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_language,.; cif_core.dic2.0.1]*y#“(”(•(–(—(˜(™(š(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noxt_journal_name_full\t cif_core.dic2.0.10-9#œ((ž(Ÿ( (¡(¢(£(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rno$%_journal_page_first cif_core.dic2.0.1?+=#¥(¦(§(¨(©(ª(«(¬(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noaf_journal_page_lastar cif_core.dic2.0.1@#$#®(¯(°(±(²(³(´(µ(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nol _journal_paper_categoryr cif_core.dic2.0.1@#$#·(¸(¹(º(»(¼(½(¾(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nol _journal_suppl_publ_number cif_core.dic2.0.1?+=#À(Á(Â(Ã(Ä(Å(Æ(Ç(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noaf_journal_suppl_publ_pages cif_core.dic2.0.1=*A#É(Ê(Ë(Ì(Í(Î(Ï(Ð(B Journal data items are defined by the journal staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ourno_journal_techeditor_address  cif_core.dic2.0.1-z0#Ò(Ó(Ô(Õ(Ö(×(Ø(Ù(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_journal_techeditor_code cif_core.dic2.0.1]*l#Û(Ü(Ý(Þ(ß(à(á(â(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_journal_techeditor_email cif_core.dic2.0.1]-[#ä(å(æ(ç(è(é(ê(ë(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rno_journal_techeditor_faxr cif_core.dic2.0.1-9]#í(î(ï(ð(ñ(ò(ó(ô(B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dnour_journal_techeditor_name cif_core.dic2.0.10-9#ö(÷(ø(ù(ú(û(ü(ý(B Journal data items are defined by the journal staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*arenoy _journal_techeditor_notesmm- cif_core.dic2.0.19]?#ÿ()))))))B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inoef_journal_techeditor_phone cif_core.dic2.0.10-9#) ) ) ) ) )))B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anore_journal_volume  cif_core.dic2.0.1#))))))))B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nona _journal_yearned cif_core.dic2.0.1yyy#)))))) )!)H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _journal_index_subtermre cif_core.dic2.0.1##)$)%)&)')()))*)H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_journal_index_terma cif_core.dic2.0.1our#,)-).)/)0)1)2)3)H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_journal_index_type  cif_core.dic2.0.1ned#5)6)7)8)9):);)<)] A listing of the method or methods used to phase this structure.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes   abinitioaveragingdmisasisirisomorphousmadmirmirasmrsirsirasr =‡:~‰vLˆAJ† phasing by ab initio methods phase improvement by averaging over multiple images of the structure phasing by direct methods phasing by iterative single-wavelength anomalous scattering phasing by iterative single-wavelength isomorphous replacement phasing beginning with phases calculated from an isomorphous structure phasing by multiple-wavelength anomalous dispersion phasing by multiple isomorphous replacement phasing by multiple isomorphous replacement with anomalous scattering phasing by molecular replacement phasing by single isomorphous replacement phasing by single isomorphous replacement with anomalous scattering#>)?)@)A)B)C)D)B A description of special aspects of the MAD phasing.[ textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*stnof_#F)G)H)I)J)M This data item is a pointer to _entry.id in the ENTRY category.ourcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$yes0 _entry.idoaf phasing_MADg1entrydic _entry.id#L)M)N)O)P)Q)R)S)T)U) A description of the MAD phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MAD phasing program.deftextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'`~no-Z#W)X)Y)Z)[)r This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category.nacodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ryes _phasing_MAD_expt.idphasing_MAD_clustoaf1jouphasing_MAD_expt_phasing_MAD_expt.id#])^)_)`)a)b)c)d)e)f)" The value of _phasing_MAD_clust.id must, together with _phasing_MAD_clust.expt_id, uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_phasing_MAD_set.clust_id_phasing_MAD_ratio.clust_id#h)i)j)k)l)m)C The number of data sets in this cluster of data sets.intnumb-?[0-9]+no#o)p)q)r)s) Definition...<float?+=numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no-[#u)v)w)x)y) Definition...ifloatnednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?=no|^#{)|)})~))r The difference between two independent determinations of _phasing_MAD_expt.delta_phi.msfloatby numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Zno*d#)‚)ƒ)„)…)ý The phase difference between F~t~(h), the structure factor due to normal scattering from all atoms, and F~a~(h), the structure factor due to normal scattering from only the anomalous scatterers.joufloator_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!_phasing_MAD_expt.delta_phi_sigmaassociated_esd#‡)ˆ)‰)Š)‹)Œ))t The standard uncertainty (estimated standard deviation) of _phasing_MAD_expt.delta_phi.float)numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_phasing_MAD_expt.delta_phi associated_value#))‘)’)“)”)•) The value of _phasing_MAD_expt.id must uniquely identify each record in the PHASING_MAD_EXPT list.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesa_phasing_MAD_clust.expt_id_phasing_MAD_set.expt_id_phasing_MAD_ratio.expt_id#—)˜)™)š)›)œ)' The mean figure of merit.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano b#ž)Ÿ) )¡)¢)M The number of clusters of data sets in this phasing experiment.intnumb-?[0-9]+no#¤)¥)¦)§)¨)t This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_phasing_MAD_clust.idphasing_MAD_ratio1phasing_MAD_clust in_phasing_MAD_clust.id th#ª)«)¬)­)®)¯)°)±)²)³)È The lowest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the highest resolution.floatmetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"&#µ)¶)·)¸)¹)È The highest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the lowest resolution.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno #»)¼)½)¾)¿)r This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _phasing_MAD_expt.idphasing_MAD_ratio 2 pphasing_MAD_expt_phasing_MAD_expt.id#Á)Â)Ã)Ä)Å)Æ)Ç)È)É)Ê)k The root-mean-square Bijvoet difference at one wavelength for all reflections. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnopl#Ì)Í)Î)Ï)Ð) The root-mean-square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data and thus serves as an estimate of the noise in the anomalous signals.float~!@numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#Ò)Ó)Ô)Õ)Ö)| The root-mean-square dispersive Bijvoet difference between two wavelengths for all reflections.floatADgnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#Ø)Ù)Ú)Û)Ü)x This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesi_phasing_MAD_set.wavelengthiphasing_MAD_ratio 3logphasing_MAD_setn_phasing_MAD_set.wavelength#Þ)ß)à)á)â)ã)ä)å)æ)ç)x This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category.float_phnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes_phasing_MAD_set.wavelength+phasing_MAD_ratiopha4expphasing_MAD_set__phasing_MAD_set.wavelength_#é)ê)ë)ì)í)î)ï)ð)ñ)ò)t This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesA_phasing_MAD_clust.id phasing_MAD_setm1 bephasing_MAD_clustuni_phasing_MAD_clust.id.#ô)õ)ö)÷)ø)ù)ú)û)ü)ý)³ The lowest value for the interplanar spacings for the reflection data used for this set of data. This is called the highest resolution.afloat clnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#ÿ)****³ The highest value for the interplanar spacings for the reflection data used for this set of data. This is called the lowest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno.i#**** *r This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _phasing_MAD_expt.idphasing_MAD_set2phasing_MAD_expt_phasing_MAD_expt.id# * * ********f The f'' component of the anomalous scattering factor for this wavelength.orfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoor#*****e The f' component of the anomalous scattering factor for this wavelength.float)numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#**** *h This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set.idphasing_MAD_set3 phasing_set_phasing_set.id#"*#*$*%*&*'*(*)***+*A The wavelength at which this data set was measured.*|+floatesanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pyes_phasing_MAD_ratio.wavelength_1_phasing_MAD_ratio.wavelength_2#-*.*/*0*1*2*L A descriptor for this wavelength in this cluster of data sets.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nopeakremoteascending edge??? #4*5*6*7*8*9*:*ž The mean value of the figure of merit m for all reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.D_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_phasing_MIR.ebi_fomebi_extensions 1.0t#<*=*>*?*@*A*B*C*D*E*§ The mean value of the figure of merit m for the acentric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.ofloats. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[0.00.0]+.0.0_phasing_MIR.ebi_fom_acentric)ebi_extensions1.0#G*H*I*J*K*L*M*N*O*P*¦ The mean value of the figure of merit m for the centric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno0.00.0.0.0_phasing_MIR.ebi_fom_centricebi_extensions9]1.0#R*S*T*U*V*W*X*Y*Z*[*à The lowest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the highest resolution.afloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(yes| angstroms)([0.00.0[+.0.0_phasing_MIR.ebi_d_res_highebi_extensions1.0#]*^*_*`*a*b*c*d*e*f*g*à The highest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the lowest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms 0.00.0a .0.0_phasing_MIR.ebi_d_res_lown ebi_extensionsSI1.0c#i*j*k*l*m*n*o*p*q*r*s*e A description of special aspects of the isomorphous-replacement phasing.lentextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#u*v*w*x*y*M This data item is a pointer to _entry.id in the ENTRY category.]?|codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesD _entry.id phasing_MIRi1entryhas _entry.id#{*|*}*~**€**‚*ƒ*„*  A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MIR phasing program.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)no #†*‡*ˆ*‰*Š*L The total number of reflections phased in the native data set.int0numb-?[0-9]+no?00.0_phasing_MIR.ebi_reflnsebi_extensions1.0#Œ**Ž***‘*’*“*”*•*^ The number of acentric reflections phased in the native data set.intnumb-?[0-9]+no0-00([.0[e _phasing_MIR.ebi_reflns_acentricebi_extensions1.0#—*˜*™*š*›*œ**ž*Ÿ* *] The number of centric reflections phased in the native data set.int&numb-?[0-9]+no00ha.0id_phasing_MIR.ebi_reflns_centricebi_extensions1.0g#¢*£*¤*¥*¦*§*¨*©*ª*«*f Criterion used to limit the reflections used in the phasing calculations. wtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)([no]) _phasing_MIR.ebi_reflns_criteriaebi_extensions1.0 > 4 \s(I)#­*®*¯*°*±*²*³*´*µ*¶*Z Residual factor R~cullis,acen~ for acentric reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for acentric reflections, which is how it is used in this data item. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis,acen~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoda0.00.0xt.0.0%_phasing_MIR_der.ebi_Rcullis_acentric0-9ebi_extensions1.0#¸*¹*º*»*¼*½*¾*¿*À*Á* Residual factor R~cullis,ano~ for anomalous reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for anomalous reflections, which is how it is used in this data item. This is tabulated for acentric terms. A value less than 1.0 means there is some contribution to the phasing from the anomalous data. sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| R~cullis,ano~ = ------------------------------------------------ sum|Fph+~obs~ - Fph-~obs~| Fph+~obs~ = the observed positive Friedel structure-factor amplitude for the derivative Fph-~obs~ = the observed negative Friedel structure-factor amplitude for the derivative Fh+~calc~ = the calculated positive Friedel structure-factor amplitude from the heavy-atom model Fh-~calc~ = the calculated negative Friedel structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enogu0.00.0th.0.0&_phasing_MIR_der.ebi_Rcullis_anomalous sebi_extensions 1.0~#Ã*Ä*Å*Æ*Ç*È*É*Ê*Ë*Ì*V Residual factor R~cullis~ for centric reflections for this derivative. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38..0floatingnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0$_phasing_MIR_der.ebi_Rcullis_centricebi_extensions1.0 #Î*Ï*Ð*Ñ*Ò*Ó*Ô*Õ*Ö*×*² The lowest value for the interplanar spacings for the reflection data used for this derivative. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms*0.00.0.0.0#Ù*Ú*Û*Ü*Ý*Þ*ß*à*³ The highest value for the interplanar spacings for the reflection data used for this derivative. This is called the lowest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesh angstroms po0.00.0 i.0.0#â*ã*ä*å*æ*ç*è*é*Ë The data set that was treated as the derivative in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category.tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes _phasing_set.id phasing_MIR_dere1is  phasing_setr_phasing_set.idt#ë*ì*í*î*ï*ð*ñ*ò*ó*ô* A description of special aspects of this derivative, its data, its solution or its use in phasing.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ö*÷*ø*ù*ú*ä The value of _phasing_MIR_der.id must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesr_phasing_MIR_der_refln.der_id_phasing_MIR_der_shell.der_id_phasing_MIR_der_site.der_id KAu(CN)2K2HgI4_anomK2HgI4_iso???g#ü*ý*þ*ÿ*++++Ç The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes__phasing_set.idgphasing_MIR_der2 phasing_set_phasing_set.id#++++ + + + + ++@ The number of heavy-atom sites in this derivative.int/numb-?[0-9]+no#+++++’ The mean phasing power P for acentric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of this derivative Fph~calc~ = the calculated structure-factor amplitude of this derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflectionsobfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?~no o0.00.0fa.0.0#_phasing_MIR_der.ebi_power_acentric ebi_extensions =1.0a#++++++++++ The mean phasing power P for centric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections floativenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noct0.00.0ve.0.0"_phasing_MIR_der.ebi_power_centricomebi_extensionsic1.0 #!+"+#+$+%+&+'+(+)+*+d The number of acentric reflections used in phasing for this derivative.intsnumb-?[0-9]+no 00is.0--$_phasing_MIR_der.ebi_reflns_acentricebi_extensions 1.0|#,+-+.+/+0+1+2+3+4+5+e The number of anomalous reflections used in phasing for this derivative. intenumb-?[0-9]+no+~00al.0ve%_phasing_MIR_der.ebi_reflns_anomalous ebi_extensionshe1.0 #7+8+9+:+;+<+=+>+?+@+c The number of centric reflections used in phasing for this derivative.,int,numb-?[0-9]+no 00. .0Pr#_phasing_MIR_der.ebi_reflns_centric ebi_extensions1.0#B+C+D+E+F+G+H+I+J+K+e Criteria used to limit the reflections used in the phasing calculations.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no > 4 \s(I) #M+N+O+P+Q+R+S+l The calculated value of the structure factor for this derivative, in electrons.float- FnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno  electronse o _phasing_MIR_der_refln.F_calc_auconversion_arbitrary#U+V+W+X+Y+Z+[+\+r The calculated value of the structure factor for this derivative, in arbitrary units.M.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no arbitrary_phasing_MIR_der_refln.F_calc][0conversion_arbitrary#^+_+`+a+b+c+d+e+j The measured value of the structure factor for this derivative, in electrons.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no r electronsed # _phasing_MIR_der_refln.F_meas_sigma_phasing_MIR_der_refln.F_meas_auassociated_esdconversion_arbitrary?|esd0#g+h+i+j+k+l+m+n+o+p The measured value of the structure factor for this derivative, in arbitrary units.float hinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoiv arbitrarylle&_phasing_MIR_der_refln.F_meas_sigma_au_phasing_MIR_der_refln.F_meas(associated_esdconversion_arbitrary[eesd]#q+r+s+t+u+v+w+x+y+„ The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas, in electrons.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno  electrons ca&_phasing_MIR_der_refln.F_meas_phasing_MIR_der_refln.F_meas_sigma_au0associated_valueconversion_arbitrary#{+|+}+~++€++‚+ The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas_au, in arbitrary units., ifloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,no}' arbitrary0-9 #_phasing_MIR_der_refln.F_meas_au_phasing_MIR_der_refln.F_meas_sigmaassociated_valueconversion_arbitrary#„+…+†+‡+ˆ+‰+Š+‹+· The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the calculated phase from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. float snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no~o#+Ž+++‘+· The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#“+”+•+–+—+› The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#™+š+›+œ++ª The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.vefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#Ÿ+ +¡+¢+£+p This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes _phasing_MIR_der.idnphasing_MIR_der_reflnion1 phasing_MIR_derr_phasing_MIR_der.id.#¥+¦+§+¨+©+ª+«+¬+­+®+E Miller index h for this reflection for this derivative.inttnumb-?[0-9]+yes_phasing_MIR_der_refln.index_k_phasing_MIR_der_refln.index_l miller_index#°+±+²+³+´+µ+¶+E Miller index k for this reflection for this derivative.int9numb-?[0-9]+yes)_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_l miller_index#¸+¹+º+»+¼+½+¾+E Miller index l for this reflection for this derivative.intnumb-?[0-9]+yesi_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_k miller_index#À+Á+Â+Ã+Ä+Å+Æ+ The calculated value of the structure-factor phase based on the heavy-atom model for this derivative in degrees.bs~floatFh~numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noh~degrees #È+É+Ê+Ë+Ì+Í+h This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesa_phasing_set.idophasing_MIR_der_refln 2 fr phasing_seto_phasing_set.ida#Ï+Ð+Ñ+Ò+Ó+Ô+Õ+Ö+×+Ø+d Residual factor R~cullis~ for centric reflections for this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noh~0.00.0h~.0.0#Ú+Û+Ü+Ý+Þ+ß+à+¶ Residual factor R~kraut~ for general reflections for this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. floatos(numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?EnoAc0.00.0 .0.0#â+ã+ä+å+æ+ç+è+¼ The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?iyesl angstroms 0.00.0 .0.0#ê+ë+ì+í+î+ï+ð+ñ+» The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution. floatntrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fyes  angstroms 0.00.0 .0.0#ó+ô+õ+ö+÷+ø+ù+ú+p This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyes _phasing_MIR_der.id phasing_MIR_der_shellous1ve:phasing_MIR_derl_phasing_MIR_der.ida#ü+ý+þ+ÿ+,,,,,, The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi. floator numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0 .0.0#,, , , , , ,m The mean heavy-atom amplitude for reflections for this derivative in this shell. float[(FnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno 0.00.0bs.0.0#,,,,,,,Á The mean lack-of-closure error loc for reflections for this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno. 0.00.019.0.0#,,,,,,,l The mean of the phase values for reflections for this derivative in this shell.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoe #, ,!,",#,• The mean phasing power P for reflections for this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections refloatthinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gnoef0.00.0_M.0.0#%,&,',(,),*,+,6 The number of reflections in this shell.orintcnumb-?[0-9]+not00.0#-,.,/,0,1,2,3,j Isotropic displacement parameter for this heavy-atom site in this derivative. floatculnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoiv angstromsbs~_phasing_MIR_der_site.B_iso_esd(associated_esd[0esd0#5,6,7,8,9,:,;,<,=,t The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.B_iso.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?$noz0 angstromsesa_phasing_MIR_der_site.B_isosassociated_value#?,@,A,B,C,D,E,F,# The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.-float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoct angstromsude_phasing_MIR_der_site.Cartn_y_phasing_MIR_der_site.Cartn_z a!_phasing_MIR_der_site.Cartn_x_esd deassociated_esd cartesian_coordinateesdt#H,I,J,K,L,M,N,O,P,Q,R,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_x.onfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[0 angstroms]?[!!_phasing_MIR_der_site.Cartn_y_esd_phasing_MIR_der_site.Cartn_z_esd_phasing_MIR_der_site.Cartn_xassociated_valuecartesian_coordinate_esd#T,U,V,W,X,Y,Z,[,\,],# The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.cfloaturenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anohe angstromstio_phasing_MIR_der_site.Cartn_x_phasing_MIR_der_site.Cartn_z S!_phasing_MIR_der_site.Cartn_y_esdtl associated_esd17cartesian_coordinateesd#_,`,a,b,c,d,e,f,g,h,i,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_y.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noat angstroms. T!!_phasing_MIR_der_site.Cartn_x_esd_phasing_MIR_der_site.Cartn_z_esdmb_phasing_MIR_der_site.Cartn_y9]+associated_valuecartesian_coordinate_esd#k,l,m,n,o,p,q,r,s,t,# The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.0 angstroms+_phasing_MIR_der_site.Cartn_x_phasing_MIR_der_site.Cartn_y!_phasing_MIR_der_site.Cartn_z_esdassociated_esd cartesian_coordinateesdh#v,w,x,y,z,{,|,},~,,€,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_z.IRfloat+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms!!_phasing_MIR_der_site.Cartn_x_esd_phasing_MIR_der_site.Cartn_y_esdfo_phasing_MIR_der_site.Cartn_z deassociated_valuecartesian_coordinate_esd#‚,ƒ,„,…,†,‡,ˆ,‰,Š,‹,¶ This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster. hcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyesl_atom_type.symbolphasing_MIR_der_site1][0 atom_type)])_atom_type.symbol#,Ž,,,‘,’,“,”,•,–,p This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes _phasing_MIR_der.idtphasing_MIR_der_site2e ophasing_MIR_der _phasing_MIR_der.id #˜,™,š,›,œ,,ž,Ÿ, ,¡,F A description of special aspects of the derivative site.0-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no.0+'binds to His 117minor site obtained from difference Fouriersame as site 2 in the K2HgI4 derivative???#£,¤,¥,¦,§,¨,©,‡ The x coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_a.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _phasing_MIR_der_site.fract_y_phasing_MIR_der_site.fract_z !_phasing_MIR_der_site.fract_x_esd associated_esd fractional_coordinate---esd-#«,¬,­,®,¯,°,±,²,³,´,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_x. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no !!_phasing_MIR_der_site.fract_y_esd_phasing_MIR_der_site.fract_z_esdre_phasing_MIR_der_site.fract_x?((associated_valuefractional_coordinate_esd-9]#¶,·,¸,¹,º,»,¼,½,¾,‡ The y coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_b.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_phasing_MIR_der_site.fract_x_phasing_MIR_der_site.fract_z!_phasing_MIR_der_site.fract_y_esdic associated_esd ffractional_coordinateis esd #À,Á,Â,Ã,Ä,Å,Æ,Ç,È,É,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_y.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no !!_phasing_MIR_der_site.fract_x_esd_phasing_MIR_der_site.fract_z_esdf _phasing_MIR_der_site.fract_yloaassociated_valuefractional_coordinate_esd)([#Ë,Ì,Í,Î,Ï,Ð,Ñ,Ò,Ó,‡ The z coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_c. floatinanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno. _phasing_MIR_der_site.fract_x_phasing_MIR_der_site.fract_yxe!_phasing_MIR_der_site.fract_z_esd associated_esdtefractional_coordinateesd#Õ,Ö,×,Ø,Ù,Ú,Û,Ü,Ý,Þ,v The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_z.iafloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!!_phasing_MIR_der_site.fract_x_esd_phasing_MIR_der_site.fract_y_esdst_phasing_MIR_der_site.fract_zd dassociated_valuefractional_coordinate_esd.on#à,á,â,ã,ä,å,æ,ç,è,¶ The value of _phasing_MIR_der_site.id must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier.. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesi#ê,ë,ì,í,î,  The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.,floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.00.00.0st.0.0#ð,ñ,ò,ó,ô,õ,ö,÷,Ð The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.floatartnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no(_phasing_MIR_der_site.ebi_occupancy_anomebi_extensions1.0 '_phasing_MIR_der_site.occupancy_anom_suiassociated_esd esde#ù,ú,û,ü,ý,þ,ÿ,----} The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_anom.)])float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Ino.C,_phasing_MIR_der_site.ebi_occupancy_anom_esdebi_extensions 1.0t$_phasing_MIR_der_site.occupancy_anomassociated_value#---- - - - - --Õ The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.floatphanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnon_'_phasing_MIR_der_site.ebi_occupancy_isooebi_extensions1.0&_phasing_MIR_der_site.occupancy_iso_suassociated_esdesd#-----------| The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_iso.float danumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no a+_phasing_MIR_der_site.ebi_occupancy_iso_esdsebi_extensions a1.0e#_phasing_MIR_der_site.occupancy_iso&associated_value#---- -!-"-#-$-%-’ The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi.floathasnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#'-(-)-*-+-,---“ The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.yfloatn inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano0.00.0-9.0.0#_phasing_MIR_shell.ebi_fom_acentricebi_extensions1.0R#/-0-1-2-3-4-5-6-7-8-’ The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.floatMIRnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno0.00.0ue.0.0"_phasing_MIR_shell.ebi_fom_centricebi_extensions1.0#:-;-<-=->-?-@-A-B-C-B Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. ctfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno0.00.0.0.0#E-F-G-H-I-J-K-” Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. floatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no0.00.0ha.0.0#M-N-O-P-Q-R-S-Ï The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low. floatve.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yest angstromsode0.00.0.0.0#U-V-W-X-Y-Z-[-\-Ï The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0#^-_-`-a-b-c-d-e-ž The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoda0.00.0 .0.0#g-h-i-j-k-l-m-M The mean of the phase values for all reflections in this shell.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#o-p-q-r-s-r The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflectionsThfloatcernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no0.00.0mb.0.0#u-v-w-x-y-z-{-6 The number of reflections in this shell.inttnumb-?[0-9]+no00.0#}-~--€--‚-ƒ-? The number of acentric reflections in this shell.lintanumb-?[0-9]+no--00--.0 &_phasing_MIR_shell.ebi_reflns_acentric ebi_extensionsro1.0a#…-†-‡-ˆ-‰-Š-‹-Œ--Ž-@ The number of anomalous reflections in this shell.intnumb-?[0-9]+no00.0#-‘-’-“-”-•-–-> The number of centric reflections in this shell.shint numb-?[0-9]+no d00 .0--%_phasing_MIR_shell.ebi_reflns_centric ebi_extensions 1.0 #˜-™-š-›-œ--ž-Ÿ- -¡-H A description of special aspects of the averaging process.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sheno_a#£-¤-¥-¦-§-M This data item is a pointer to _entry.id in the ENTRY category.he codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes  _entry.idha~phasing_averaging 1 = entry--- _entry.id #©-ª-«-¬-­-®-¯-°-±-²-­ A description of the phase-averaging phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the phase-averaging program. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no s#´-µ-¶-·-¸-J A description of special aspects of the isomorphous phasing.pltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tudno Y Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure.. L#º-»-¼-½-¾-¿-À-M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idphasing_isomorphousu1 R~entryner _entry.id th#Â-Ã-Ä-Å-Æ-Ç-È-É-Ê-Ë-¼ A description of the isomorphous-phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the isomorphous phasing program.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*([eno9]Î Iterative threefold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle. #Í-Î-Ï-Ð-Ñ-Ò-Ó-G Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g. a mutant that crystallizes in the same space group as the wild-type protein.)textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noom#Õ-Ö-×-Ø-Ù-A Unit-cell angle alpha for this data set in degrees. vafloatntenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno 90.0degreese180.00.00.0 180.0180.00.0 _phasing_set.cell_angle_beta_phasing_set.cell_angle_gammahel cell_anglede#Û-Ü-Ý-Þ-ß-à-á-â-ã-ä-å-@ Unit-cell angle beta for this data set in degrees.float][+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degrees180.00.00.0180.0180.00.0_phasing_set.cell_angle_alpha_phasing_set.cell_angle_gammak- cell_angleoc#ç-è-é-ê-ë-ì-í-î-ï-ð-ñ-A Unit-cell angle gamma for this data set in degrees. = floatd snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snon 90.0degreeso180.00.00.0180.0180.00.0[0-_phasing_set.cell_angle_alpha_phasing_set.cell_angle_beta cell_angle#ó-ô-õ-ö-÷-ø-ù-ú-û-ü-ý-@ Unit-cell length a for this data set in angstroms.floatellnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[ angstromso0.00.0.0.0_phasing_set.cell_length_b_phasing_set.cell_length_c cell_length#ÿ-.........@ Unit-cell length b for this data set in angstroms.floatobsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno  angstroms 0.00.0 .0.0_phasing_set.cell_length_a_phasing_set.cell_length_c cell_lengtha# . . . .......@ Unit-cell length c for this data set in angstroms.float0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no angstroms0.00.0.0.0_phasing_set.cell_length_a_phasing_set.cell_length_b cell_length#..........¯ The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these.htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?[0noSiemens model xKodak XGMAR Research model ye???r# .!.".#.$.%.&.: The general class of the radiation detector.nutextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9]+no multiwireimaging plateCCDfilm-????#(.).*.+.,.-...Ü The value of _phasing_set.id must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set_refln.set_id_phasing_MAD_set.set_id_phasing_MIR_der.der_set_id_phasing_MIR_der.native_set_id_phasing_MIR_der_refln.set_id!@KAu(CN)2K2HgI4??#0.1.2.3.4.5.6.7. The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no Rigaku RU200Philips fine focus MoNSLS beamline X8Cgi???s#9.:.;.<.=.>.?.` The mean wavelength of the radiation used to measure this data set.float denumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gno  angstroms0.00.0\t.0.0#A.B.C.D.E.F.G.H.[ The temperature in kelvins at which the data set was measured.hfloat phnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nokelvins 0.00.0 .0.0#J.K.L.M.N.O.P.Q.z The measured value of the structure factor for this reflection in this data set in electrons. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons_phasing_set_refln.F_meas_sigma_phasing_set_refln.F_meas_auhassociated_esdconversion_arbitraryENesdy#S.T.U.V.W.X.Y.Z.[.€ The measured value of the structure factor for this reflection in this data set in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnoho arbitrary "_phasing_set_refln.F_meas_sigma_au_phasing_set_refln.F_measmassociated_esdconversion_arbitraryscesde#].^._.`.a.b.c.d.e. The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas in electrons."float$%?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enogi electronsth "_phasing_set_refln.F_meas_phasing_set_refln.F_meas_sigma_autassociated_valueconversion_arbitrary#g.h.i.j.k.l.m.n.ˆ The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas_au in arbitrary units.floatck numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no a arbitrarytal_phasing_set_refln.F_meas_au_phasing_set_refln.F_meas_sigmaassociated_valueconversion_arbitrary#p.q.r.s.t.u.v.w.A Miller index h of this reflection in this data set.t-cintlnumb-?[0-9]+yes_phasing_set_refln.index_k_phasing_set_refln.index_l miller_index#y.z.{.|.}.~..A Miller index k of this reflection in this data set.intnumb-?[0-9]+yes_phasing_set_refln.index_h_phasing_set_refln.index_l miller_index#.‚.ƒ.„.….†.‡.A Miller index l of this reflection in this data set.int.numb-?[0-9]+yes_phasing_set_refln.index_h_phasing_set_refln.index_k miller_index#‰.Š.‹.Œ..Ž..h This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set.idophasing_set_refln.01 phasing_set-_phasing_set.idt#‘.’.“.”.•.–.—.˜.™.š.0 The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ.contact_author_name and _publ.contact_author_address.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thno_publ_contact_author cif_core.dic2.0.19 Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1#œ..ž.Ÿ. .¡.¢.£.¤.¥.¬ The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ngsno_publ_contact_author_address cif_core.dic2.0.1a_pý Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1 wi#§.¨.©.ª.«.¬.­.®.¯.°.* E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.ralinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*,no}'_publ_contact_author_email cif_core.dic2.0.1imaname@host.domain.countryuur5@banjo.bitnet??#².³.´.µ.¶.·.¸.¹.º.».Ä Facsimile telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author_fax cif_core.dic2.0.1 12(34)947733012()349477330 ??ar#½.¾.¿.À.Á.Â.Ã.Ä.Å.Æ.© The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.$%?textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*NSLno X_publ_contact_author_name cif_core.dic2.0.1: Professor George Ferguson#È.É.Ê.Ë.Ì.Í.Î.Ï.Ð.Ñ.ó Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author_phone cif_core.dic2.0.1 12(34)947733012()34947733012(34)9477330x5543??? #Ó.Ô.Õ.Ö.×.Ø.Ù.Ú.Û.Ü.M A letter submitted to the journal editor by the contact author.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iatnoer_publ_contact_letter cif_core.dic2.0.1.#Þ.ß.à.á.â.ã.ä.å.M This data item is a pointer to _entry.id in the ENTRY category.rbicodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes[ _entry.id][+publ1ohoentryrar _entry.idpha#ç.è.é.ê.ë.ì.í.î.ï.ð.· A description of the word-processor package and computer used to create the word-processed manuscript stored as _publ.manuscript_processed.ntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_manuscript_creation)([ cif_core.dic2.0.1-Tex file created by FrameMaker on a Sun 3/280ref#ò.ó.ô.õ.ö.÷.ø.ù.ú.û., The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ.manuscript_creation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*refnoau_publ_manuscript_processed cif_core.dic2.0.1n_a#ý.þ.ÿ./////† The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.no_publ_manuscript_text cif_core.dic2.0.1#/// / / / / /ø The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY the codes indicated for use with these journals should be used.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anoFA_publ_requested_category cif_core.dic2.0.1n.i FAFIFOFMCICOCMEIEOEMADSC $"(86<*(.#Full articleFull submission - inorganic (Acta C)Full submission - organic (Acta C)Full submission - metal-organic (Acta C)CIF-access paper - inorganic (Acta C) (no longer in use)CIF-access paper - organic (Acta C) (no longer in use)CIF-access paper - metal-organic (Acta C) (no longer in use)Electronic submission - inorganic (Acta E)Electronic submission - organic (Acta E)Electronic submission - metal-organic (Acta E)Addenda and Errata (Acta C, Acta E)Short communication#///////////v The name of the co-editor whom the authors would like to handle the submitted manuscript.ralinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no_publ_requested_coeditor_name)_, cif_core.dic2.0.1^-]#///// /!/"/` The name of the journal to which the manuscript is being submitted.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _publ_requested_journal  cif_core.dic2.0.1#$/%/&/'/(/)/*/+/Å The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.hartextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pubnoau_publ_section_abstractic cif_core.dic2.0.1 #-/.///0/1/2/3/4/Í The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m rnoe _publ_section_acknowledgements  cif_core.dic2.0.1is #6/7/8/9/:/;//\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.no_publ_section_comment cif_core.dic2.0.1.#?/@/A/B/C/D/E/F/Ç The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*linnon _publ_section_discussion cif_core.dic2.0.1#H/I/J/K/L/M/N/O/ð The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. The _publ.section_exptl_prep, _publ.section_exptl_solution and _publ.section_exptl_refinement items are preferred for separating the chemical preparation, structure solution and refinement aspects of the description of the experiment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no G_publ_section_experimental cif_core.dic2.0.1#Q/R/S/T/U/V/W/X/Õ The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ithno. _publ_section_exptl_prep cif_core.dic2.0.1nal#Z/[/\/]/^/_/`/a/Ô The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_section_exptl_refinemented cif_core.dic2.0.1tac#c/d/e/f/g/h/i/j/Ò The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.tetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*>()no$%_publ_section_exptl_solution cif_core.dic2.0.1oho#l/m/n/o/p/q/r/s/Ì The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*=*Ano-]_publ_section_figure_captionsipt cif_core.dic2.0.1#u/v/w/x/y/z/{/|/É The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.hartextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thinom _publ_section_introductionn  cif_core.dic2.0.1eat#~//€//‚/ƒ/„/…/Ç The references section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t ano A_publ_section_references cif_core.dic2.0.1{}'#‡/ˆ/‰/Š/‹/Œ//Ž/Å The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.taltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* conote_publ_section_synopsisth cif_core.dic2.0.1#/‘/’/“/”/•/–/—/Ê The table legends section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.n textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ganno) _publ_section_table_legends- cif_core.dic2.0.1se)#™/š/›/œ//ž/Ÿ/ /º The title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* thnor _publ_section_title  cif_core.dic2.0.1itt#¢/£/¤/¥/¦/§/¨/©/Ê The footnote to the title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.natextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_section_title_footnote cif_core.dic2.0.1o #«/¬/­/®/¯/°/±/²/‰ The address of a publication author. If there is more than one author this is looped with _publ_author.name.is textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noan_publ_author_address cif_core.dic2.0.1Þ Department Institute Street City and postcode COUNTRY#´/µ/¶/·/¸/¹/º/»/¼/½/s The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tionous_publ_author_email  cif_core.dic2.3.1 As name@host.domain.countrybm@iucr.org ??pu#¿/À/Á/Â/Ã/Ä/Å/Æ/Ç/È/Ë A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease.hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnos._publ_author_footnoteman cif_core.dic2.0.1pub" On leave from U. Western AustraliaAlso at Department of Biophysics}'??a-#Ê/Ë/Ì/Í/Î/Ï/Ð/Ñ/Ò/Ó/Ó Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).tcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pno _publ_author_id_iucr cif_core.dic2.3p2985#Õ/Ö/×/Ø/Ù/Ú/Û/Ü/Ý/Þ/ The name of a publication author. If there are multiple authors this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_publ_author_nameent cif_core.dic2.0.1cri  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.Aub?????anu#à/á/â/ã/ä/å/æ/ç/è/é/( A text section of a paper.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_body_contents cif_core.dic2.0.1 Th#ë/ì/í/î/ï/ð/ñ/ò/A The functional role of the associated text section.harcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesb_publ_body_elemented cif_core.dic2.0.1tac sectionsubsectionsubsubsectionappendixfootnote?????#ô/õ/ö/÷/ø/ù/ú/û/ü/ý/¤ Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uno_publ_body_formatoho cif_core.dic2.0.1asciiciflatexsgmltextroffno coding for special symbolsCIF conventionLaTeXSGML (ISO 8879)TeXtroff or nroff#ÿ/0000000003 Code identifying the section of text."codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyesn_publ_body_label cif_core.dic2.0.1/11.12.1.3???# 0 0 0 00000006 Title of the associated section of text.natextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_body_title cif_core.dic2.0.10-9#00000000M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesi _entry.idsubpubl_manuscript_incl1e _entrypt_ _entry.id #00 0!0"0#0$0%0&0'0š Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no i _publ_manuscript_incl_extra_defn cif_core.dic2.0.1seenonyesy not a standard CIF data nameabbreviation for "no"a standard CIF data nameabbreviation for "yes"-#)0*0+0,0-0.0/0001020 A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published.intextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*scrnose _publ_manuscript_incl_extra_info cif_core.dic2.0.1Za-!"to emphasise very special sitesrare material from unusual sourcethe limited data is a problem herea new data quantity needed here/????#405060708090:0;0<0=01 Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _publ_manuscript_incl_extra_item cif_core.dic2.0.1pt  _atom_site.symmetry_multiplicity_chemical.compound_source_reflns.d_resolution_high_crystal.magnetic_permeability????#?0@0A0B0C0D0E0F0G0H0p The maximum isotropic displacement parameter (B value) found in the coordinate set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoe angstroms_squareduth#J0K0L0M0N0O0h The mean isotropic displacement parameter (B value) for the coordinate set.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no angstroms_squared #Q0R0S0T0U0V0p The minimum isotropic displacement parameter (B value) found in the coordinate set.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onomaangstroms_squaredSec#X0Y0Z0[0\0]0« The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.floathosnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squaredmatrix#_0`0a0b0c0d0e0« The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.ZfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noroangstroms_squaredo amatrixf #g0h0i0j0k0l0m0« The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. float DinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no{}angstroms_squaredmatrix#o0p0q0r0s0t0u0« The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.ifloatwitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?unoynangstroms_squaredonematrixth#w0x0y0z0{0|0}0« The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.float/numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squaredmatrixA #0€00‚0ƒ0„0…0« The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno,.angstroms_squaredz0-matrix#‡0ˆ0‰0Š0‹0Œ00Ó The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections included in the refinementfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoti&_refine.ebi_Correlation_coeff_Fo_to_Fc,.ebi_extensionsZa1.0i#00‘0’0“0”0•0–0 The correlation coefficient between the observed and calculated structure factors for reflections not included in the refinement (free reflections). The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections not included in the refinement (free reflections)floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noFl+_refine.ebi_Correlation_coeff_Fo_to_Fc_freeiebi_extensions 1.0l#˜0™0š0›0œ00ž0Ÿ0G Description of special aspects of the refinement process.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ionno s_refine_special_detailso cif_core.dic2.0.10#¡0¢0£0¤0¥0¦0§0¨0k The maximum value of the electron density in the final difference Fourier map.ifloatrnanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno>/electrons_per_angstroms_cubed_refine_diff_density_max cif_core.dic2.0.1_refine.diff_density_max_esdassociated_esdsiesde#ª0«0¬0­0®0¯0°0±0²0³0´0µ0q The standard uncertainty (estimated standard deviation) of _refine.diff_density_max.float SpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoueelectrons_per_angstroms_cubed _refine.diff_density_maxassociated_value#·0¸0¹0º0»0¼0½0¾0k The minimum value of the electron density in the final difference Fourier map..floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino.melectrons_per_angstroms_cubed_refine_diff_density_min cif_core.dic2.0.10_refine.diff_density_min_esdassociated_esdesd#À0Á0Â0Ã0Ä0Å0Æ0Ç0È0É0Ê0Ë0q The standard uncertainty (estimated standard deviation) of _refine.diff_density_min.arefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_per_angstroms_cubed_refine.diff_density_minassociated_value#Í0Î0Ï0Ð0Ñ0Ò0Ó0Ô0  The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoe electrons_per_angstroms_cubed _refine_diff_density_rms cif_core.dic2.0.1 _refine.diff_density_rms_esdassociated_esdesd[#Ö0×0Ø0Ù0Ú0Û0Ü0Ý0Þ0ß0à0á0q The standard uncertainty (estimated standard deviation) of _refine.diff_density_rms. float [1numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoifelectrons_per_angstroms_cubed _refine.diff_density_rmsassociated_value#ã0ä0å0æ0ç0è0é0ê0M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest _entry.idverrefine 1ropentrynt  _entry.idref#ì0í0î0ï0ð0ñ0ò0ó0ô0õ0 Residual factor R(Fsqd) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the squares of the observed and calculated structure-factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure-factor amplitudes F~calc~^2^ = squares of the calculated structure-factor amplitudes sum is taken over the specified reflections afloatsplnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0?|.0.0_refine_ls_R_Fsqd_factor cif_core.dic2.0.1_sq#÷0ø0ù0ú0û0ü0ý0þ0ÿ01  Residual factor R(I) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the estimated reflection intensities. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum|I~obs~ - I~calc~| R(I) = --------------------- sum|I~obs~| I~obs~ = the net observed intensities I~calc~ = the net calculated intensities sum is taken over the specified reflections tfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?=no--0.00.0--.0.0_refine_ls_R_I_factorT{s cif_core.dic2.0.1~i~#1111111 1 1 1z Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections--float SnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enotu0.00.0 .0.0 _refine.ls_wR_factor_R_free_refine.ls_R_factor_R_free_error  alternateassociated_errorect# 111111111Ç The estimated error in _refine.ls_R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnosp_refine.ls_R_factor_R_freeassociated_value#1111111u Special aspects of the method used to estimated the error in _refine.ls_R_factor_R_free.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nalnoe #1 1!1"1#1L Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatubenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_refine.ls_wR_factor_R_work alternate#%1&1'1(1)1*1+1,1-1í Residual factor R for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections)?efloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno0.0.00.0e..0.0_refine_ls_R_factor_all cif_core.dic2.0.10_refine.ls_wR_factor_all alternate#/101112131415161718191:1H Residual factor for the reflections (with number given by _reflns.number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. This is the conventional R factor. See also _refine.ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflectionsfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno 0.00.0es0.0._refine_ls_R_factor_gt  cif_core.dic2.3r_refine.ls_R_factor_obsr alternate #<1=1>1?1@1A1B1C1D1E1F1G1  Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno 0.00.0ta.0.0_refine_ls_R_factor_obsa cif_core.dic2.0.1+)[_refine.ls_wR_factor_obs alternate-9]#I1J1K1L1M1N1O1P1Q1R1S1T1Ç The measure of absolute structure (enantiomorph or polarity) as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [0.0:1.0] is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. floats~ numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 1.00.00.0d s1.01.00.0s _refine_ls_abs_structure_Flack s cif_core.dic2.0.1 "_refine.ls_abs_structure_Flack_esdleassociated_esd Sesdb#V1W1X1Y1Z1[1\1]1^1_1`1a1b1w The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Flack.float1numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ls_abs_structure_Flackreassociated_value#d1e1f1g1h1i1j1 The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [-1.0, 1.0] is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0-1.0-1.01.01.0-1.0 _refine_ls_abs_structure_Rogers  cif_core.dic2.0.1 #_refine.ls_abs_structure_Rogers_esdeassociated_esd esds#l1m1n1o1p1q1r1s1t1u1v1w1x1x The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Rogers.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnon _refine.ls_abs_structure_Rogers associated_value#z1{1|1}1~11€1“ The nature of the absolute structure and how it was determined. For example, this may describe the Friedel pairs used. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oulnong _refine_ls_abs_structure_details cif_core.dic2.0.1ted#‚1ƒ1„1…1†1‡1ˆ1‰1¿ The smallest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the highest resolution. floathe numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fyest angstroms 0.00.0 t.0.0_refine_ls_d_res_high cif_core.dic2.0.1]*[#‹1Œ11Ž111‘1’1“1”1•1½ The largest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the lowest resolution.eflfloatsatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesr angstromsw. 0.00.0 .0.0_refine_ls_d_res_low cif_core.dic2.0.1 #—1˜1™1š1›1œ11ž1Ÿ1 1¡1• The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine.ls_extinction_expression and _refine.ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-47, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.nvefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Fnoca_refine_ls_extinction_coef-- cif_core.dic2.0.1 _refine.ls_extinction_coef_esds)associated_esdtuesdm3472&Zachariasen coefficient r* = 0.347 E04-f#£1¤1¥1¦1§1¨1©1ª1«1¬1­1®1¯1s The standard uncertainty (estimated standard deviation) of _refine.ls_extinction_coef. floatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ls_extinction_coefassociated_value#±1²1³1´1µ1¶1·1: A description of or reference to the extinction-correction equation used to apply the data item _refine.ls_extinction_coef. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no a _refine_ls_extinction_expression cif_core.dic2.0.1wer€ Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard.#¹1º1»1¼1½1¾1¿1À1Á1Â1¨ A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine.details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*a Cno 8_refine_ls_extinction_method cif_core.dic2.0.1][0B-C type 2 Gaussian isotropic)? #Ä1Å1Æ1Ç1È1É1Ê1Ë1Ì1Í1ì The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflectionsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no 0.00.0: .0.0_refine_ls_goodness_of_fit_alloa cif_core.dic2.0.1+)["_refine.ls_goodness_of_fit_all_esd[+associated_esdesd#Ï1Ð1Ñ1Ò1Ó1Ô1Õ1Ö1×1Ø1Ù1Ú1Û1w The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_all.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoin_refine.ls_goodness_of_fit_all associated_value#Ý1Þ1ß1à1á1â1ã1t The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns.threshold_expression) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine.ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflectionsfloat1numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0la0.0._refine_ls_goodness_of_fit_gt  cif_core.dic2.3 _refine.ls_goodness_of_fit_obs  alternated t#å1æ1ç1è1é1ê1ë1ì1í1î1ï1ð1< The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see _reflns.observed_criterion) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_obs. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflectionsfloat23,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0((.0.0_refine_ls_goodness_of_fit_obs?[ cif_core.dic2.0.1ne_"_refine.ls_goodness_of_fit_obs_esdassociated_esdefesdn#ò1ó1ô1õ1ö1÷1ø1ù1ú1û1ü1ý1þ1w The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_obs. floatndanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono_refine.ls_goodness_of_fit_obs)[associated_value#2222222K The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflectionsnfloatiasnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onolo0.00.0Za0.0._refine_ls_goodness_of_fit_refs  cif_core.dic2.3p#2 2 2 2 2 22222J Treatment of hydrogen atoms in the least-squares refinement.neucodeixeuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _refine_ls_hydrogen_treatmentals cif_core.dic2.0.1 refallrefxyzrefUnorefconstrmixedundef ""refined all H-atom parametersrefined H-atom coordinates onlyrefined H-atom U's onlyno refinement of H-atom parametersH-atom parameters constrainedsome constrained, some independentH-atom parameters not definedinc#2222222222N Type of matrix used to accumulate the least-squares derivatives.64ucode uchar A.'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnoar_refine_ls_matrix_type}' cif_core.dic2.0.1 fullfullcycleatomblockuserblockdiagonalsparse][0"fullfull with fixed elements per cycleblock diagonal per atomuser-defined blocksdiagonal elements onlyselected elements only#22 2!2"2#2$2%2&2'2‡ The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.details.ointfnumb-?[0-9]+noe 00uc.0ef_refine_ls_number_constraintslat cif_core.dic2.0.1 #)2*2+2,2-2.2/2021222} The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess.intnumb-?[0-9]+noin00st.0on_refine_ls_number_parameters cif_core.dic2.0.1#425262728292:2;2<2=28 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.intbnumb-?[0-9]+no 00--.0--#?2@2A2B2C2D2E29 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.][0intenumb-?[0-9]+no00.0#G2H2I2J2K2L2M2˜ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low.intsnumb-?[0-9]+noa 00 c.0ob#O2P2Q2R2S2T2U2ú The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. int numb-?[0-9]+no 00d .0 _refine_ls_number_reflns cif_core.dic2.0.1 #W2X2Y2Z2[2\2]2^2_2`2µ The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A general description of refinement constraints may appear in _refine.details.odnintonumb-?[0-9]+noe_00e..0_f_refine_ls_number_restraints cif_core.dic2.0.11#b2c2d2e2f2g2h2i2j2k2A The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits. floatinenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enos #m2n2o2p2q2Œ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enonu#s2t2u2v2w2B The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low to the number of crystallographically unique reflections that satisfy the same limits.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nohe#y2z2{2|2}2• The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits.float2numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #2€22‚2ƒ2) The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_all. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraintstrafloatpennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino 0.00.0nu.0.0_refine_ls_restrained_S_all  cif_core.dic2.0.1#…2†2‡2ˆ2‰2Š2‹2Œ22Ž2p The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see _reflns.observed_criterion) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_obs. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraintsfloat2numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0nu.0.0_refine_ls_restrained_S_obsi cif_core.dic2.0.1_re#2‘2’2“2”2•2–2—2˜2™2ª The largest ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation).atfloatresnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no 0.00.0er.0.0_refine_ls_shift/esd_max cif_core.dic2.0.1nt #›2œ22ž2Ÿ2 2¡2¢2£2¤2ª The average ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation).stfloatternumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnoer0.00.0es.0.0_refine_ls_shift/esd_meangy  cif_core.dic2.0.1 #¦2§2¨2©2ª2«2¬2­2®2¯2| The largest ratio of the final least-squares parameter shift to the final standard uncertainty.floatmbenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._refine_ls_shift/su_max cif_core.dic2.3_refine.ls_shift_over_esd_maxns  alternateres#±2²2³2´2µ2¶2·2¸2¹2º2»2¼26 An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure.erfloationnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[0.00.0]+0.0._refine_ls_shift/su_max_lt cif_core.dic2.3_refine.ls_shift_over_su_max alternate#¾2¿2À2Á2Â2Ã2Ä2Å2Æ2Ç2È2É2| The average ratio of the final least-squares parameter shift to the final standard uncertainty.floatritnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnoon0.00.0 0.0._refine_ls_shift/su_mean cif_core.dic2.3[_refine.ls_shift_over_esd_mean[e alternate#Ë2Ì2Í2Î2Ï2Ð2Ñ2Ò2Ó2Ô2Õ2Ö26 An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. floatmitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[0.00.0he0.0._refine_ls_shift/su_mean_lt cif_core.dic2.3_refine.ls_shift_over_su_mean alternate#Ø2Ù2Ú2Û2Ü2Ý2Þ2ß2à2á2â2ã2w Structure-factor coefficient |F|, F^2^ or I used in the least- squares refinement process.rucoded_cuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nnoct _refine_ls_structure_factor_coef cif_core.dic2.0.1FFsqdInet]?| structure-factor magnitudestructure factor squarednet intensity#å2æ2ç2è2é2ê2ë2ì2í2î2N Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionseffloatbernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no) 0.00.0es.0.0_refine.ls_R_factor_R_free  alternate.ls#ð2ñ2ò2ó2ô2õ2ö2÷2ø2O Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections floatestnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no (0.00.0uc.0.0_refine.ls_R_factor_R_worklc alternatets #ú2û2ü2ý2þ2ÿ2333Á Weighted residual factor wR for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections+)[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0noef0.00.0S_.0.0_refine_ls_wR_factor_all cif_core.dic2.0.1_refine.ls_R_factor_all alternate#33333 3 3 3 3 333 Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsfloatesdnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_refine_ls_wR_factor_obs cif_core.dic2.0.1 _refine.ls_R_factor_obsf alternates p#333333333333ú A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine.ls_weighting_scheme is specified as 'calc'.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _refine_ls_weighting_details cif_core.dic2.0.1 l· Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement.#33 3!3"3#3$3%3&3'3è The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine.ls_weighting_details for a preferred approach).ucode)([uchar([e'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no_refine_ls_weighting_schemen cif_core.dic2.0.1sigmaunitcalc_mebased on measured e.s.d.'sunit or no weights appliedcalculated weights applied#)3*3+3,3-3.3/3031323J The maximum value for occupancy found in the coordinate set.unfloathisnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noal0.00.0nt.0.0#435363738393:3J The minimum value for occupancy found in the coordinate set.floatrefnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#<3=3>3?3@3A3B3ë Average figure of merit of phases of reflections not included in the refinement. This value is derived from the likelihood function. FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255.efloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnopl!_refine.ebi_overall_FOM_free_Rset ebi_extensionsac1.0 #D3E3F3G3H3I3J3K3â Average figure of merit of phases of reflections included in the refinement. This value is derived from the likelihood function FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255.y float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino !_refine.ebi_overall_FOM_work_Rseteflebi_extensionsst1.0b#M3N3O3P3Q3R3S3T3ò The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigma~B~)^2 gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma~B~)^2 = 8 ---------------------------------------------- sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^4} SUM_AS = (sigma_A)^2/Sigma^2 N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.htmlf_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ebi_Overall_ESU_B3ebi_extensions1.0#V3W3X3Y3Z3[3\3]3ü The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigma~X~)^2 gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N_a (sigma~X~)^2 = ----------------------------------------------------- 8 pi^2 sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^2} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-{sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of the diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.htmlfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno n_refine.ebi_Overall_ESU_MLreebi_extensions 1.0e#_3`3a3b3c3d3e3f3™ The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 --------- (R_value)^2 (D_min)^2 C^(-2/3) (N_o-N_p) N_a = number of atoms N_o = number of reflections included in refinement N_p = number of refined parameters R_value = conventional crystallographic R value D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html floatluenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no *_refine.ebi_Overall_ESU_R_Cruickshanks_DPIBeebi_extensions 1.0 #h3i3j3k3l3m3n3o3 The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 ----- (R_free)^2 (D_min)^2 C^(-2/3) N_o N_a = number of atoms N_o = number of reflections included in refinement R_free = conventional free crystallographic R value calculated using reflections not included in refinement D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html floate onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ynova_refine.ebi_Overall_ESU_Rfree ebi_extensionsal1.0o#q3r3s3t3u3v3w3x3J Special aspects of the solvent model used during refinement. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*omsno #z3{3|3}3~3¸ The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms. This is one of the two parameters (the other is _refine.solvent_model_param_ksol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno e#€33‚3ƒ3„3Õ The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute. This is one of the two parameters (the other is _refine.solvent_model_param_bsol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.3floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnost#†3‡3ˆ3‰3Š3{ A class of atoms treated similarly for isotropic B-factor (displacement-parameter) refinement.otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*valyes allproteinsolventsugar-phosphate backbone= -????#Œ33Ž333‘3’3à A description of special aspects of the isotropic B-factor (displacement-parameter) refinement for the class of atoms described in _refine_B_iso.class. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no Ù The temperature factors of atoms in the side chain of Arg 92 were held fixed due to unstable behavior in refinement. #”3•3–3—3˜3™3š3™ The treatment of isotropic B-factor (displacement-parameter) refinement for a class of atoms defined in _refine_B_iso.class. = ucodeaceuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fnoan fixedisotropicanisotropicefl??? #œ33ž3Ÿ3 3¡3¢3ß The value of the isotropic B factor (displacement parameter) assigned to a class of atoms defined in _refine_B_iso.class. Meaningful only for atoms with fixed isotropic B factors.lfloatstinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no Cangstroms_squared Cr#¤3¥3¦3§3¨3©3| The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.float stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno  angstroms ex#«3¬3­3®3¯3°3g The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.mfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoed angstroms #²3³3´3µ3¶3·3g The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.,float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms?((#¹3º3»3¼3½3¾3V The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. sfloattainumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno  angstromswit#À3Á3Â3Ã3Ä3Å3Ñ The value of sigma~a~ used in constructing the Luzzati plot for the reflections treated as a test set during refinement. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_free_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono  angstromsuic#Ç3È3É3Ê3Ë3Ì35 Details of the estimation of sigma~a~ for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#Î3Ï3Ð3Ñ3Ò3» The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_obs_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810. float.sonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnool angstroms #Ô3Õ3Ö3×3Ø3Ù3, Special aspects of the estimation of sigma~a~ for the reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#Û3Ü3Ý3Þ3ß36 The value of the high-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.. floatscanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nos^ angstroms-BS0.00.0 .0.0!_refine_analyze.ebi_RG_d_res_highteiebi_extensions: 1.0 #á3â3ã3ä3å3æ3ç3è3é3ê3ë35 The value of the low-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.float)_,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnosp angstroms0.00.0??.0.0 _refine_analyze.ebi_RG_d_res_lowebi_extensions1.0#í3î3ï3ð3ñ3ò3ó3ô3õ3ö3÷3Ú The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low for the free R set of reflections that were excluded from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoor0.00.0 p.0.0_refine_analyze.ebi_RG_free/ebi_extensionsio1.0 #ù3ú3û3ü3ý3þ3ÿ3444ý The observed ratio of RGfree to RGwork. The expected RG ratio is the value that should be achievable at the end of a structure refinement when only random uncorrelated errors exist in the data and the model provided that the observations are properly weighted. When compared with the observed RG ratio it may indicate that a structure has not reached convergence or a model has been over-refined with no corresponding improvement in the model. In an unrestrained refinement, the ratio of RGfree to RGwork with only random uncorrelated errors at convergence depends only on the number of reflections and the number of parameters according to sqrt[(f + m) / (f - m) ] where f = the number of included structure amplitudes and target distances, and m = the number of parameters being refined. In the restrained case, RGfree is calculated from a random selection of residuals including both structure amplitudes and restraints. When restraints are included in the refinement, the RG ratio requires a term for the contribution to the minimized residual at convergence, D~restr~, due to those restraints: D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] where r is the number of geometrical, displacement-parameter and other restraints H is the (m,m) normal matrix given by A^t.W.A W is the (n,n) symmetric weight matrix of the included observations A is the least-squares design matrix of derivatives of order (n,m) a_i is the ith row of A Then the expected RGratio becomes sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] There is no data name for the expected value of RGfree/RGwork yet. Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). Acta Cryst. D54, 547-557. floatf snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno s0.00.0nt.0.0&_refine_analyze.ebi_RG_work_free_ratiospebi_extensions i1.0n#44444 4 4 4 4 4 The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low and for those reflections included in the working set when a free R set of reflections is omitted from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnoct0.00.0n .0.0_refine_analyze.ebi_RG_worksebi_extensions 1.0R#4444444444M This data item is a pointer to _entry.id in the ENTRY category.=*Acodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idrefine_analyze1entry _entry.id#444444 4!4"4#4_ The number of discretely disordered residues in the refined model. floatRefnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[#%4&4'4(4)4c The sum of the occupancies of the hydrogen atoms in the refined model.float3numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #+4,4-4.4/4h The sum of the occupancies of the non-hydrogen atoms in the refined model.float5).numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([#1424344454à The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement.intlnumb-?[0-9]+noe 00it.0by$_ebi_refine_funct_minimized.NumTermsebi_extensionsre1.0e#748494:4;4<4=4>4?4@4p The residual for this term of the function that was minimized during the refinement.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono o0.00.0fa.0.0$_ebi_refine_funct_minimized.Residualebi_extensionss 1.0 #B4C4D4E4F4G4H4I4J4K47 The type of the function being minimized. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes  _ebi_refine_funct_minimized.typeebi_extensions 1.0f#M4N4O4P4Q4R4S4T4v The weight applied to this term of the function that was minimized during the refinement.--float-- numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no5)"_ebi_refine_funct_minimized.weightebi_extensions((1.0|#V4W4X4Y4Z4[4\4]4~ Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections float thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0t[.0.0#_4`4a4b4c4d4e4 Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsrfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nosq0.00.0 D.0.0#g4h4i4j4k4l4m4í Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsnerfloator numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0_d.0.0#o4p4q4r4s4t4u4D Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno s0.00.0ns.0.0#w4x4y4z4{4|4}4â The value of _refine_hist.cycle_id must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes)#4€44‚4ƒ4¶ The lowest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyesn angstromsRY 0.00.0.0.0#…4†4‡4ˆ4‰4Š4‹4Œ4¶ The highest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the lowest resolution.scfloaterenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(yes| angstroms)([0.00.0[+.0.0#Ž444‘4’4“4”4•4f A description of special aspects of this cycle of the refinement process.odtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9]+no[+T Residues 13-17 fit and added to model; substantial rebuilding of loop containing residues 43-48; addition of first atoms to solvent model; ten cycles of Prolsq refinement.#—4˜4™4š4›4œ44y The number of solvent atoms that were included in the model at this cycle of the refinement. int numb-?[0-9]+no, 00d .0 c#Ÿ4 4¡4¢4£4¤4¥4w The total number of atoms that were included in the model at this cycle of the refinement.intnumb-?[0-9]+no00.0#§4¨4©4ª4«4¬4­4< The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.intfnumb-?[0-9]+no00.0#¯4°4±4²4³4´4µ4L The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.inttnumb-?[0-9]+no.o00io.0re#·4¸4¹4º4»4¼4½4« The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. int numb-?[0-9]+no--00 .0 #¿4À4Á4Â4Ã4Ä4Å4 The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion.intnumb-?[0-9]+no00.0#Ç4È4É4Ê4Ë4Ì4Í4º For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no 0.00.0 f0.0._refine_ls_class_R_Fsqd_factor  cif_core.dic2.3y#Ï4Ð4Ñ4Ò4Ó4Ô4Õ4Ö4×4Ø4å For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class.ionfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0--0.0._refine_ls_class_R_I_factor  cif_core.dic2.3r#Ú4Û4Ü4Ý4Þ4ß4à4á4â4ã4§ For each reflection class, the residual factor for all reflections satisfying the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoal0.00.0an0.0._refine_ls_class_R_factor_allr t cif_core.dic2.3s#å4æ4ç4è4é4ê4ë4ì4í4î4( For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.float prnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no0.00.0 0.0._refine_ls_class_R_factor_gt cif_core.dic2.3 #ð4ñ4ò4ó4ô4õ4ö4÷4ø4ù4x The code identifying a certain reflection class. This code must match a _reflns_class.code.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_refine_ls_class_code cif_core.dic2.3 1m1s2nt ???l#û4ü4ý4þ4ÿ455555Ô For each reflection class, the lowest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution.floatt numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._refine_ls_class_d_res_high cif_core.dic2.3#555 5 5 5 5 5555Ô For each reflection class, the highest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution.floatre numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoee angstromsR f0.00.0ho0.0._refine_ls_class_d_res_lowwo cif_core.dic2.3n#55555555555z For each reflection class, the weighted residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. See also the _refine_ls_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno 0.00.0bl0.0._refine_ls_class_wR_factor_allef cif_core.dic2.3 #55 5!5"5#5$5%5&5'5Ç A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement.htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nois> 3\ss.o#)5*5+5,5-5.5/5` For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model.floate tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno 0.00.0 r.0.0#15253545556575â For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. FfloatquanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noth0.00.0r .0.0#95:5;5<5=5>5?5v The number of parameters of this type subjected to restraint in least-squares refinement.intnumb-?[0-9]+no00.0#A5B5C5D5E5F5G5û The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement.ainttnumb-?[0-9]+no 00 .0s)#I5J5K5L5M5N5O5 The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes _refine_ls_restr_type.typest#    #11111.p_bond_dp_angle_dp_planar_dp_xhbond_dp_xhangle_dp_hydrog_dp_special_dp_planarp_chiralp_singtor_nbdp_multtor_nbdp_xyhbond_nbdp_xhyhbond_nbdp_special_torp_planar_torp_staggered_torp_orthonormal_torp_mcbond_itp_mcangle_itp_scbond_itp_scangle_itp_xhbond_itp_xhangle_itp_special_itRESTRAIN_Distances < 2.12RESTRAIN_Distances 2.12 < D < 2.625RESTRAIN_Distances > 2.625RESTRAIN_Peptide PlanesRESTRAIN_Ring and other planesRESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4RESTRAIN_rms diffs for Uiso atoms at dist >2.4# "&!# 0101)*(÷õûÛ÷bond distancebond angle expressed as a distanceplanar 1,4 distanceX-H bond distanceX-H bond angle expressed as a distancehydrogen distancespecial distanceplaneschiral centressingle-torsion non-bonded contactmultiple-torsion non-bonded contactpossible (X...Y) hydrogen bondpossible (X-H...Y) hydrogen bondspecial torsion angleplanar torsion anglestaggered torsion angleorthonormal torsion anglemain-chain bond isotropic displacement parametermain-chain angle isotropic displacement parameterside-chain bond isotropic displacement parameterside-chain angle isotropic displacement parameterX-H bond isotropic displacement parameterX-H angle isotropic displacement parameterspecial isotropic displacement parameter The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes.......#Q5R5S5T5U5V5W5X5s The weighting value applied to this type of restraint in the least-squares refinement.afloat clnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nos #Z5[5\5]5^5n This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.e_codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#`5a5b5c5d5* Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by _refine_ls_restr_ncs.dom_id and equivalent atomic parameters in the domains against which it was restrained.astextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*1/2no #f5g5h5i5j5ô The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained.float thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[angstroms_squared][00.00.0?[.0.0#l5m5n5o5p5q5r5s5Ò The root-mean-square deviation in equivalent atom positions in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained.tlfloatealnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms][ 0.00.0}'.0.0#u5v5w5x5y5z5{5|5k The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent isotropic displacement parameters in the domains against which it was restrained. floats inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#~55€55‚5& The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent atom positions in the domains against which it was restrained.enfloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no#„5…5†5‡5ˆ5v The upper limit in angstroms of the distance range applied to the current restraint type. floatleanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0#Š5‹5Œ55Ž555‘5v The lower limit in angstroms of the distance range applied to the current restraint type.rifloat monumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstromso 0.00.0.0.0#“5”5•5–5—5˜5™5š5r This data item is a pointer to _refine_ls_restr.type in the REFINE_LS_RESTR category. tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyes _refine_ls_restr.typeomprefine_ls_restr_type1es refine_ls_restrn_refine_ls_restr.typerat#œ55ž5Ÿ5 5¡5¢5£5¤5¥5† Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections0-floatms numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0!&_refine_ls_shell.wR_factor_R_free_refine_ls_shell.R_factor_R_free_error alternateassociated_errorsse#§5¨5©5ª5«5¬5­5®5¯5Í The estimated error in _refine_ls_shell.R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details.nglfloatondnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnois _refine_ls_shell.R_factor_R_freeassociated_value#±5²5³5´5µ5¶5·5‡ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsnfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoes0.00.0he.0.0!_refine_ls_shell.wR_factor_R_workpar alternateict#¹5º5»5¼5½5¾5¿5À5Á5õ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections pofloatuctnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"&0.00.0Za.0.0_refine_ls_shell.wR_factor_all alternate#Ã5Ä5Å5Æ5Ç5È5É5Ê5Ë5L Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatrs numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoma0.00.0it.0.0_refine_ls_shell.wR_factor_obs(( alternate]*[#Í5Î5Ï5Ð5Ñ5Ò5Ó5Ô5Õ5§ The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. floatom numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tyes  angstromsins0.00.0tr.0.0#×5Ø5Ù5Ú5Û5Ü5Ý5Þ5§ The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. float vanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?syess angstromsent0.00.0ra.0.0#à5á5â5ã5ä5å5æ5ç5D The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.intrnumb-?[0-9]+no00)[.0[0#é5ê5ë5ì5í5î5ï5E The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. intenumb-?[0-9]+no00.0?|#ñ5ò5ó5ô5õ5ö5÷5³ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low.tinthnumb-?[0-9]+noor00ne.0#ù5ú5û5ü5ý5þ5ÿ5  The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion.n int numb-?[0-9]+noel00nd.0 #6666666\ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the reflection limits.floatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no# 6 6 6 6 6œ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits.float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noat#66666N The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy the same limits.tifloate inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono #66666¥ The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits.oesfloat.00numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#66666Z Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsd_float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0 .0.0 _refine_ls_shell.R_factor_R_free alternate #!6"6#6$6%6&6'6(6)6[ Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsmfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0 _refine_ls_shell.R_factor_R_work alternate nu#+6,6-6.6/606162636É Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsimifloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno o0.00.0 .0.0_refine_ls_shell.R_factor_all, a alternate #5666768696:6;6<6=6  Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsfloat ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ynos_0.00.0nd.0.0_refine_ls_shell.R_factor_obsser alternate #?6@6A6B6C6D6E6F6G6L The class of atoms treated similarly for occupancy refinement.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nuyeslallproteinsolventsugar-phosphate backboneabl????#I6J6K6L6M6N6O6” A description of special aspects of the occupancy refinement for a class of atoms described in _refine_occupancy.class.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no | The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.#Q6R6S6T6U6V6W6t The treatment of occupancies for a class of atoms described in _refine_occupancy.class.ucode ofuchary o'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fnolufixreffixedrefined#Y6Z6[6\6]6^6_6³ The value of occupancy assigned to a class of atoms defined in _refine_occupancy.class. Meaningful only for atoms with fixed occupancy.hfloate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnore1.00.00.0he 1.01.00.0cal1.00.41n?? #a6b6c6d6e6f6g6h6i6 The calculated value of structure-factor component A in electrons. A = |F|cos(phase)floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno s electronstio _refln_A_calcby  cif_core.dic2.0.1_re_refln.A_calc_auconversion_arbitrary#k6l6m6n6o6p6q6r6s6t6u6‡ The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase)[floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary _refln.A_calcconversion_arbitrary#w6x6y6z6{6|6}6~6p The measured value of structure-factor component A in electrons. A = |F|cos(phase)floate unumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no w electronst i _refln_A_meason  cif_core.dic2.0.1or._refln.A_meas_auconversion_arbitrary#€66‚6ƒ6„6…6†6‡6ˆ6‰6Š6… The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase)spefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoud arbitrary  _refln.A_measrefconversion_arbitrary#Œ66Ž666‘6’6“6 The calculated value of structure-factor component B in electrons. B = |F|sin(phase)s_sfloat_R_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons _refln_B_calc cif_core.dic2.0.1 _refln.B_calc_auconversion_arbitrary#•6–6—6˜6™6š6›6œ66ž6Ÿ6‡ The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase)ifloatudenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no a arbitrary De _refln.B_calconsconversion_arbitrary#¡6¢6£6¤6¥6¦6§6¨6p The measured value of structure-factor component B in electrons. B = |F|sin(phase)floattudnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noth electronsitu _refln_B_meas  cif_core.dic2.0.1tur_refln.B_meas_auconversion_arbitrary#ª6«6¬6­6®6¯6°6±6²6³6´6… The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase)float6numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary _refln.B_meas conversion_arbitrary#¶6·6¸6¹6º6»6¼6½6H The calculated value of the structure factor in electrons.float( -numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no Y electronsrve _refln_F_calc by cif_core.dic2.0.1.ls_refln.F_calc_auconversion_arbitrary#¿6À6Á6Â6Ã6Ä6Å6Æ6Ç6È6É6] The calculated value of the structure factor in arbitrary units.0-9float]*[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitraryR_f _refln.F_calclteconversion_arbitrary#Ë6Ì6Í6Î6Ï6Ð6Ñ6Ò6F The measured value of the structure factor in electrons.refloatts numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?wnobs electronsn  _refln_F_measshe cif_core.dic2.0.1 _refln.F_meas_sigma_refln.F_meas_au|associated_esdconversion_arbitrary--esd)#Ô6Õ6Ö6×6Ø6Ù6Ú6Û6Ü6Ý6Þ6ß6L The measured value of the structure factor in arbitrary units.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?qnoht arbitrarysum _refln.F_meas_sigma_au_refln.F_measassociated_esdconversion_arbitrary0-esd+#á6â6ã6ä6å6æ6ç6è6é6s The standard uncertainty (estimated standard deviation) of _refln.F_meas in electrons.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.noxt electrons_refln_F_sigma}' cif_core.dic2.0.1 _refln.F_meas_refln.F_meas_sigma_aupassociated_valueconversion_arbitrary#ë6ì6í6î6ï6ð6ñ6ò6ó6ô6õ6| The standard uncertainty (estimated standard deviation) of _refln.F_meas_au in arbitrary units.float.clnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  arbitrary _refln.F_meas_au_refln.F_meas_sigma associated_valueconversion_arbitrary#÷6ø6ù6ú6û6ü6ý6þ6g The calculated value of the squared structure factor in electrons squared.afloaton.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_squared_refln_F_squared_calc cif_core.dic2.0.1cup#777777777e The measured value of the squared structure factor in electrons squared.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons_squaredcup_refln_F_squared_meastom cif_core.dic2.0.1ne_# 7 7 7 777777† The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared. float6numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_squared_refln_F_squared_sigmaul cif_core.dic2.0.1mpo#777777777B The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_refln_class_code cif_core.dic2.3#77 7!7"7#7$7%7l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyes _refln_crystal_id cif_core.dic2.0.1_exptl_crystal.idrefln62 exptl_crystal6_exptl_crystal.id#'7(7)7*7+7,7-7.7/707172737Í The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression _refln.d_spacing = 2/(_refln.sint/lambda).meafloatonvnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._refln_d_spacing cif_core.dic2.3t#5767778797:7;7<7=7>7?7V The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi. floatculnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no|F0.00.0.0.0#A7B7C7D7E7F7G7µ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. mecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nosi_refln_include_status cif_core.dic2.3- _refln.status9]+ alternate-9]o<-xhltu "&% (lower-case letter o for 'observed') satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low exceeds _reflns.threshold_expression satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low does not exceed _reflns.threshold_expressionsystematically absent reflectionunreliable measurement -- not useddoes not satisfy _refine.ls_d_res_highdoes not satisfy _refine.ls_d_res_low#I7J7K7L7M7N7O7P7Q7R7S7T7Þ Miller index h of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.intnumb-?[0-9]+yes_refln_index_h cif_core.dic2.0.1_refln.index_k_refln.index_l miller_index#V7W7X7Y7Z7[7\7]7^7_7Þ Miller index k of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.int numb-?[0-9]+yesu_refln_index_kon cif_core.dic2.0.1_refln.index_h_refln.index_l miller_index#a7b7c7d7e7f7g7h7i7j7Þ Miller index l of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. intrnumb-?[0-9]+yesi_refln_index_loa cif_core.dic2.0.1+)[_refln.index_h_refln.index_k miller_index#l7m7n7o7p7q7r7s7t7u7n The calculated value of the intensity in the same units as _refln.intensity_meas.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noef_refln_intensity_calc cif_core.dic2.0.10-9#w7x7y7z7{7|7}7~72 The measured value of the intensity.floatiatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refln_intensity_meas cif_core.dic2.0.1#€77‚7ƒ7„7…7†7‡7 The standard uncertainty (derived from measurement) of the intensity in the same units as _refln.intensity_meas.meafloatmeanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refln_intensity_sigma cif_core.dic2.0.1#‰7Š7‹7Œ77Ž777e Mean path length in millimetres through the crystal for this reflection.floatlecnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.00.0._refln_mean_path_length_tbar cif_core.dic2.3#’7“7”7•7–7—7˜7™7š7›7œ7? The calculated structure-factor phase in degrees.]floato numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_refln_phase_calc cif_core.dic2.0.1#ž7Ÿ7 7¡7¢7£7¤7¥7¦7= The measured structure-factor phase in degrees.loafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noecdegrees_refln_phase_meassig cif_core.dic2.0.1.0.#¨7©7ª7«7¬7­7®7¯7°7I Status of a reflection in the structure-refinement process. haucode uchard. '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ono incl_refln_refinement_status cif_core.dic2.0.1 pinclexclextnincluded in ls processexcluded from ls processexcluded due to extinction#²7³7´7µ7¶7·7¸7¹7º7»7¼7r This data item is a pointer to _reflns_scale.group_code in the REFLNS_SCALE category.{}linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyes_refln_scale_group_code cif_core.dic2.0.17_reflns_scale.group_coderefln3 reflns_scale_reflns_scale.group_code#¾7¿7À7Á7Â7Ã7Ä7Å7Æ7Ç7È7É7Ê7f The (sin theta)/lambda value in reciprocal angstroms for this reflection..ifloateflnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.0.0.0_refln_sint/lambda cif_core.dic2.0.1 #Ì7Í7Î7Ï7Ð7Ñ7Ò7Ó7Ô7Õ7Ö7µ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors.ucode.00uchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cno3t_refln_observed_status cif_core.dic2.0.1o<-xhlfeg "&%. satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, unobserved by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliablesystematically absent reflectionunreliable measurement -- not useddoes not satisfy _refine.ls_d_res_highdoes not satisfy _refine.ls_d_res_low satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable, excluded from refinement so as to be included in the calculation of a 'free' R factor #Ø7Ù7Ú7Û7Ü7Ý7Þ7ß7à7á7Í The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.ne.intwnumb-?[0-9]+no481148481_refln_symmetry_epsilon cif_core.dic2.0.1#ã7ä7å7æ7ç7è7é7ê7ë7ì7á The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship.intinumb-?[0-9]+no4811484817_refln_symmetry_multiplicity cif_core.dic2.0.1#î7ï7ð7ñ7ò7ó7ô7õ7ö7÷7ñ The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.dexfloat7numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0 .0.0_refln_wavelengthn.  cif_core.dic2.0.1 #ù7ú7û7ü7ý7þ7ÿ78888} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category.h_rcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_refln_wavelength_id cif_core.dic2.0.1_diffrn_radiation_wavelength.id refln ca1valdiffrn_radiation_wavelengtht_diffrn_radiation_wavelength.ida#8888 8 8 8 8 88888E The measured value of the intensity in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary me_ebi_refln_sys_abs.Iebi_extensions1.0_refln_sys_abs.sigmaI][0associated_esd[eesd]#888888888888ù The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent.float?((numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoty_ebi_refln_sys_abs.I_over_sigma.ebi_extensions1.0# 8!8"8#8$8%8&8'8õ Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.intmnumb-?[0-9]+yesc_ebi_refln_sys_abs.hebi_extensions1.0_refln_sys_abs.index_k_refln_sys_abs.index_l miller_index#)8*8+8,8-8.8/8081828õ Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.intnumb-?[0-9]+yesh_ebi_refln_sys_abs.kebi_extensions1.0b_refln_sys_abs.index_h_refln_sys_abs.index_l miller_index#485868788898:8;8<8=8õ Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.-Zaintonumb-?[0-9]+yesr_ebi_refln_sys_abs.lebi_extensions p1.0_refln_sys_abs.index_h_refln_sys_abs.index_k miller_index#?8@8A8B8C8D8E8F8G8H8| The standard uncertainty (estimated standard deviation) of _refln_sys_abs.I in arbitrary units.floatgornumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrarygro_ebi_refln_sys_abs.sigmaIebi_extensionss_1.0__refln_sys_abs.Iassociated_value#J8K8L8M8N8O8P8Q8R8S8T8ƒ The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot.efloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[noangstroms_squaredl_a#V8W8X8Y8Z8[8w The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item _reflns.number_all. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of _reflns.Friedel_coverage is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, _reflns.Friedel_coverage will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.01.00.01.01.0_reflns_Friedel_coverage cif_core.dic2.3o#]8^8_8`8a8b8c8d8e8f8Í A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nov The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor.f_#h8i8j8k8l8m8n8“ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection floattemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_r0.00.0.0.0#p8q8r8s8t8u8v8â Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?vnoth0.00.0at.0.0#x8y8z8{8|8}8~8Œ The smallest value for the interplanar spacings for the reflection data. This is called the highest resolution.float8numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_reflns_d_resolution_highn.  cif_core.dic2.0.1 #€88‚8ƒ8„8…8†8‡8ˆ8‰8Š8Š The largest value for the interplanar spacings for the reflection data. This is called the lowest resolution.floats.inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_reflns_d_resolution_low cif_core.dic2.0.1ind#Œ88Ž888‘8’8“8”8•8–8_ A description of special aspects of the data-reduction procedures.btextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no‡ Merging and scaling based on only those reflections with I > sig(I).#˜8™8š8›8œ88ž8i The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noœ Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients.# 8¡8¢8£8¤8¥8¦8 A description of reflection data not covered by other data names. This should include details of the Friedel pairs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_reflns_special_details  cif_core.dic2.0.1pic#¨8©8ª8«8¬8­8®8¯8M This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idreflns1entry _entry.id pr#±8²8³8´8µ8¶8·8¸8¹8º8š Maximum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_max. intenumb-?[0-9]+no _reflns_limit_h_maxs cif_core.dic2.0.1bta#¼8½8¾8¿8À8Á8Â8Ã8š Minimum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_min. intlnumb-?[0-9]+no _reflns_limit_h_min0 cif_core.dic2.0.1 #Å8Æ8Ç8È8É8Ê8Ë8Ì8š Maximum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_max.Frint numb-?[0-9]+no h_reflns_limit_k_max  cif_core.dic2.0.1 in#Î8Ï8Ð8Ñ8Ò8Ó8Ô8Õ8š Minimum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_min.upintunumb-?[0-9]+noo _reflns_limit_k_min, cif_core.dic2.0.1 #×8Ø8Ù8Ú8Û8Ü8Ý8Þ8š Maximum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_max.intnumb-?[0-9]+no01_reflns_limit_l_maxe cif_core.dic2.0.1#à8á8â8ã8ä8å8æ8ç8š Minimum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_min.seint numb-?[0-9]+nofa_reflns_limit_l_min cif_core.dic2.0.1{}'#é8ê8ë8ì8í8î8ï8ð8I The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item _reflns.details describes the reflection data.intnumb-?[0-9]+no00.0_reflns_number_total cif_core.dic2.0.1ref#ò8ó8ô8õ8ö8÷8ø8ù8ú8û8 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by _reflns.threshold_expression. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details.intnumb-?[0-9]+no000._reflns_number_gt  cif_core.dic2.3e#ý8þ8ÿ899999994 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used.int numb-?[0-9]+nomp00 o.0 _reflns_number_observed  cif_core.dic2.0.1 ov#9 9 9 9 9 99999¸ The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*llenoor_reflns_observed_criterion  cif_core.dic2.0.1s i"" _reflns.observed_criterion_sigma_F_reflns.observed_criterion_sigma_I_reflns.observed_criterion_I_min_reflns.observed_criterion_I_max_reflns.observed_criterion_F_min_reflns.observed_criterion_F_max alternatealternatealternatealternatealternatealternate >2sigma(I)#999999999999† The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F.0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.0 _reflns.observed_criterion_reflns.observed_criterion_I_max alternateconvention# 9!9"9#9$9%9&9… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F.0-9floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  _reflns.observed_criterion_reflns.observed_criterion_I_min alternateconvention#(9)9*9+9,9-9.9† The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I. mfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nome _reflns.observed_criterion_reflns.observed_criterion_F_max alternateconventiont#09192939495969… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nopt _reflns.observed_criterion_reflns.observed_criterion_F_min T alternateconventionh#8999:9;9<9=9>9ˆ The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnote"_reflns.observed_criterion_reflns.observed_criterion_sigma_I alternateconventiont#@9A9B9C9D9E9F9ˆ The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I).floatis numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enomb"_reflns.observed_criterion_reflns.observed_criterion_sigma_F alternateconvention#H9I9J9K9L9M9N9G The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?uno t0.00.0fo.0.0#P9Q9R9S9T9U9V9D The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns.number_gt. These reflections are used in the calculation of _refine.ls_R_factor_gt.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_reflns_threshold_expression cif_core.dic2.3_reflns.observed_criterion alternateI>2u(I)#X9Y9Z9[9\9]9^9_9`9a9b9c9³ For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.tfloatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno 0.00.0ta0.0._reflns_class_R_Fsqd_factor cif_core.dic2.3#e9f9g9h9i9j9k9l9m9n9æ For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class.float?[0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no0.00.00.0._reflns_class_R_I_factor cif_core.dic2.3#p9q9r9s9t9u9v9w9x9y9Û For each reflection class, the residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.float)_,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nof_0.00.00.0.0._reflns_class_R_factor_allri cif_core.dic2.3c#{9|9}9~99€99‚9ƒ9„9 For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. floatflenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._reflns_class_R_factor_gt([e cif_core.dic2.3#†9‡9ˆ9‰9Š9‹9Œ99Ž99> The code identifying a certain reflection class.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesr_reflns_class_code  cif_core.dic2.3r1m1s2of ??? #‘9’9“9”9•9–9—9˜9™9š9Ö For each reflection class, the smallest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution. floaton numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoe  angstromsloa0.00.00.0._reflns_class_d_res_high cif_core.dic2.3#œ99ž9Ÿ9 9¡9¢9£9¤9¥9¦9Ô For each reflection class, the largest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution.float vanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no]) angstroms)?h0.00.00.0._reflns_class_d_res_lowc cif_core.dic2.3e#¨9©9ª9«9¬9­9®9¯9°9±9²93 Description of each reflection class. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* vanoma_reflns_class_description cif_core.dic2.30"m=1 first order satellitesH0L0 common projection reflections??ri#´9µ9¶9·9¸9¹9º9»9¼9½9€ For each reflection class, the number of significantly intense reflections (see _reflns.threshold_expression) in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details.intnumb-?[0-9]+no00 0.sh_reflns_class_number_gt  cif_core.dic2.3 #¿9À9Á9Â9Ã9Ä9Å9Æ9Ç9È9= For each reflection class, the total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details. ointenumb-?[0-9]+nola00 0.ac_reflns_class_number_totalgn cif_core.dic2.3e#Ê9Ë9Ì9Í9Î9Ï9Ð9Ñ9Ò9Ó9n For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. See also _reflns_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Ino 0.00.0ct0.0._reflns_class_wR_factor_allt cif_core.dic2.3c#Õ9Ö9×9Ø9Ù9Ú9Û9Ü9Ý9Þ9@ The code identifying a scale _reflns_scale.meas_F, _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. These are linked to the REFLN list by the _refln.scale_group_code. These codes need not correspond to those in the DIFFRN_SCALE list.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyes_reflns_scale_group_code cif_core.dic2.0.19]+_refln.scale_group_code]12c1c2????#à9á9â9ã9ä9å9æ9ç9è9é9ê9? A scale associated with _reflns_scale.group_code.float FonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnofi0.00.0 .0.0_reflns_scale_meas_F cif_core.dic2.0.1 #ì9í9î9ï9ð9ñ9ò9ó9ô9õ9? A scale associated with _reflns_scale.group_code.(float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0uc.0.0_reflns_scale_meas_F_squared cif_core.dic2.0.1tud#÷9ø9ù9ú9û9ü9ý9þ9ÿ9:? A scale associated with _reflns_scale.group_code.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_scale_meas_intensity cif_core.dic2.0.1#::::::: : : :‘ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell_Rmerge_F_all cif_core.dic2.0.19# ::::::::::q The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.on floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noom0.00.0000.0._reflns_shell_Rmerge_F_gtigh cif_core.dic2.3_reflns_shell.Rmerge_F_obs alternate9#:::::::: :!:":#:ä Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell_Rmerge_F_obs cif_core.dic2.0.1#%:&:':(:):*:+:,:-:.: The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection float?[0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noic0.00.0.0.0_reflns_shell_Rmerge_I_all cif_core.dic2.0.1#0:1:2:3:4:5:6:7:8:9:r The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._reflns_shell_Rmerge_I_gttio cif_core.dic2.3f_reflns_shell.Rmerge_I_obsec alternate th#;:<:=:>:?:@:A:B:C:D:E:F:b The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell_Rmerge_I_obs cif_core.dic2.0.19#H:I:J:K:L:M:N:O:P:Q:² The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. lfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyesI angstroms0.00.0ar.0.0_reflns_shell_d_res_high cif_core.dic2.0.1ns_#S:T:U:V:W:X:Y:Z:[:\:]:° The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.floatrounumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+yes+ angstroms0.00.000.0.0_reflns_shell_d_res_lowF cif_core.dic2.0.1 #_:`:a:b:c:d:e:f:g:h:i:Ô The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.floatrefnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!_reflns_shell_meanI_over_sigI_all cif_core.dic2.0.1#k:l:m:n:o:p:q:r:A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. floatidunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno b _reflns_shell_meanI_over_sigI_gt cif_core.dic2.3 _reflns_shell.meanI_over_uI_gtj~replaces#t:u:v:w:x:y:z:{:|:}:7 The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.|float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nos_!_reflns_shell_meanI_over_sigI_obs cif_core.dic2.0.1:#:€::‚:ƒ:„:…:†:Ô The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?=notu_reflns_shell_meanI_over_uI_all  cif_core.dic2.3 !_reflns_shell.meanI_over_sigI_all  replacedby r#ˆ:‰:Š:‹:Œ::Ž:::‘:A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.:float:numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no f_reflns_shell_meanI_over_uI_gtsf cif_core.dic2.3  !_reflns_shell.meanI_over_sigI_gt_reflns_shell.meanI_over_sigI_obsll. alternatealternatecr#“:”:•:–:—:˜:™:š:›:œ:U The total number of reflections measured for this shell. int numb-?[0-9]+nofl!_reflns_shell_number_measured_allf t cif_core.dic2.0.1 of#ž:Ÿ: :¡:¢:£:¤:¥:— The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell.intnumb-?[0-9]+no000. _reflns_shell_number_measured_gt cif_core.dic2.3!_reflns_shell.number_measured_obs alternate#§:¨:©:ª:«:¬:­:®:¯:°:±:²: The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.sint numb-?[0-9]+no m!_reflns_shell_number_measured_obss o cif_core.dic2.0.1n i#´:µ:¶:·:¸:¹:º:»:f The number of unique reflections it is possible to measure in this shell.intnumb-?[0-9]+noge00.0_reflns_shell_number_possible: cif_core.dic2.0.1:#½:¾:¿:À:Á:Â:Ã:Ä:Å:Æ:~ The total number of measured reflections which are symmetry- unique after merging for this shell.~jint numb-?[0-9]+no--_reflns_shell_number_unique_all  cif_core.dic2.0.1 #È:É:Ê:Ë:Ì:Í:Î:Ï:î The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell.])int[numb-?[0-9]+no000.0.s__reflns_shell_number_unique_gtic cif_core.dic2.3l_reflns_shell.number_unique_obs alternate:#Ñ:Ò:Ó:Ô:Õ:Ö:×:Ø:Ù:Ú:Û:Ü:Æ The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell.) int-numb-?[0-9]+no _reflns_shell_number_unique_obs  cif_core.dic2.0.1 ob#Þ:ß:à:á:â:ã:ä:å:‰ The percentage of geometrically possible reflections represented by all reflections measured for this shell.float+)[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0s_.0.0"_reflns_shell_percent_possible_all cif_core.dic2.0.1#ç:è:é:ê:ë:ì:í:î:ï:ð:Ü The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell.float]?[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnod_0.00.0100.0c0.0100.0100.0:!_reflns_shell_percent_possible_gt: cif_core.dic2.3"_reflns_shell.percent_possible_obs alternate #ò:ó:ô:õ:ö:÷:ø:ù:ú:û:ü:ý:Å The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.float_d_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0"_reflns_shell_percent_possible_obs cif_core.dic2.0.1 ra#ÿ:;;;;;;;;;b This data item is a pointer to _citation.id in the CITATION category.*[codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_noI_ _citation.idsoftware1.0.citation _citation.id# ; ; ; ;;;;;;;_ The classification of the program according to its major function.eulineionuchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sno  data collectiondata reductionphasingmodel buildingrefinementvalidationothera???????|#;;;;;;;8 The compiler used to compile the software.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noConvex FortrangccDEC C???h#;;; ;!;";#;G The version of the compiler used to compile the software. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 3.12.1 alpha??*[#%;&;';(;);*;+; The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. It should be the person most commonly associated with the code.inlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no T. Alwyn JonesAxel Brunger*[??[0#-;.;/;0;1;2;3;d The e-mail address of the person specified in _software.contact_author.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noThbourne@sdsc.edut#5;6;7;8;9;:;;;1 The date the software was released.s olinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 1991-10-011990-04-30??]+#=;>;?;@;A;B;C;G Any prerequisite software required to run _software.name.tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noPDBlib class library#E;F;G;H;I;J;K;* Description of the software.nulinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no'Uses method of restrained least squares#M;N;O;P;Q;R;S;; The hardware upon which the software was run.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noSun Sparc 10 model 41Dec Alpha 3000 model 500SSilicon Graphics ElanCompaq PC 486/66b????#U;V;W;X;Y;Z;[;Y The major computing language in which the software is coded.lnsulineteruchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0no  AdaassemblerAwkBasicC++C/C++CcshFortranFortran_77Fortran 77Fortran 90JavakshPascalPerlPythonshTclOther????????????????????#];^;_;`;a;b;c;k The URL for an Internet address at which details of the software can be found.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no6$http://rosebud.sdsc.edu/projects/pb/IUCr/software.htmlftp://ftp.sdsc.edu/pub/sdsc/biology/ue?? f#e;f;g;h;i;j;k;O Any noteworthy modifications to the base software, if applicable.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hnomb"Added support for space group F432 #m;n;o;p;q;r;s;' The name of the software.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*uniyesMerlotOXengenX-plorf????#u;v;w;x;y;z;{;\ The name of the operating system under which the software runs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iquno  UltrixOpenVMSDOSWindows 95Windows NTIrixHPUXDEC Unix????????#};~;;€;;‚;ƒ;_ The version of the operating system under which the software runs.otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no3.14.2.1??0-#…;†;‡;ˆ;‰;Š;‹;c The classification of the software according to the most common types.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noenprogramlibrarypackagefilterjiffyotherntep?vA6< individual program with limited functionality used by a program at load time collections of programs with multiple functionality filters input and output streams short, simple program all other kinds of software#;Ž;;;‘;’;“;* The version of the software.eflinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyessv1.0beta3.1-2unknown????#•;–;—;˜;™;š;›;­ The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed.intdnumb-?[0-9]+no112301230230_space_group_IT_number cif_core.dic2.3_symmetry.Int_Tables_number  alternatedin#;ž;Ÿ; ;¡;¢;£;¤;¥;¦;§;¨;ô The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*unopi_space_group_crystal_system cif_core.dic2.3{_symmetry.cell_setting alternate  triclinicmonoclinicorthorhombictetragonaltrigonalhexagonalcubic???????#ª;«;¬;­;®;¯;°;±;²;³;´;µ;I This is the unique identifier for the SPACE_GROUP category.ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_space_group_id cif_core.dic2.3#·;¸;¹;º;»;¼;½;¾;% _space_group.name_H-M_alt allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use _space_group.name_Hall or list the symmetry operations. oflinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*=no|^_space_group_name_H-M_altod  cif_core.dic2.3_symmetry.space_group_name_H-M alternateò loop_ _space_group.name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m'%three examples for space group No. 63a 3#À;Á;Â;Ã;Ä;Å;Æ;Ç;È;É;Ê;Ë;æ Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. _space_group.name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]ntlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_space_group_name_Hall&< cif_core.dic2.3_symmetry.space_group_name_Halls alternatepb/ P 2c -2ac-I 4bd 2ab 3eduequivalent to Pca21equivalent to Ia3d;#Í;Î;Ï;Ð;Ñ;Ò;Ó;Ô;Õ;Ö;×;Ø;n An arbitrary identifier that uniquely labels each symmetry operation in the list.&<codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pyes4_space_group_symop_id; cif_core.dic2.3_symmetry_equiv.id alternate;#Ú;Û;Ü;Ý;Þ;ß;à;á;â;ã;¼ A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enogr _space_group_symop_operation_xyz cif_core.dic2.3 _symmetry_equiv.pos_as_xyz  alternateion x,1/2-y,1/2+z † glide reflection through the plane (x,1/4,z), with glide vector 1/2 c k#å;æ;ç;è;é;ê;ë;ì;í;î;ï;ð;² This must match a particular value of _space_group.id, allowing the symmetry operation to be identified with a particular space group.tacodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_space_group_symop_sg_id cif_core.dic2.3#ò;ó;ô;õ;ö;÷;ø;ù;M This data item is a pointer to _entry.id in the ENTRY category.fincodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yyesh _entry.id structlo1s nentry th _entry.ide b#û;ü;ý;þ;ÿ;<<<<<á A title for the data block. The author should attempt to convey the essence of the structure archived in the CIF in the title, and to distinguish this structural result from others.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nanosy')5'-D(*(I)CP*CP*GP*G)-3T4 lysozyme mutant - S32Ahen egg white lysozyme at -30 degrees Cquail egg white lysozyme at 2 atmospheresh????#<<< < < < <u A description of special aspects of this portion of the contents of the asymmetric unit.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noÌ The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.#<<<<<<<O This data item is a pointer to _entity.id in the ENTITY category.ecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*myesa _entity.id u struct_asymt1 entity H _entity.idbo#<<<<<<<<<<Ü The value of _struct_asym.id must uniquely identify a record in the STRUCT_ASYM list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nyesI_atom_site.label_asym_id_struct_biol_gen.asym_id1A2B3 sp??? #!<"<#<$<%<&<'<(<F A description of special aspects of the biological unit.a textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*augno. Ì The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.#*<+<,<-<.</<0<Ü The value of _struct_biol.id must uniquely identify a record in the STRUCT_BIOL list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_biol_gen.biol_id_struct_biol_keywords.biol_id_struct_biol_view.biol_id_struct_ref.biol_idned#2<3<4<5<6<7<h This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yeso_struct_asym.idestruct_biol_genn1  struct_asymt_struct_asym.idt#9<:<;<<<=<><?<@<A<B<h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*^yes_struct_biol.idpstruct_biol_gen_2 struct_biolm_struct_biol.idH#D<E<F<G<H<I<J<K<L<M<… A description of special aspects of the symmetry generation of this portion of the biological structure.tratextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lisno1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand.#O<P<Q<R<S<T<U<Ì Describes the symmetry operation that should be applied to the atom set specified by _struct_biol_gen.asym_id to generate a portion of the biological structure.symop frchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?posyest47_645 !4th symmetry operation applied7th symm. posn.; +a on x; -b on yn#W<X<Y<Z<[<\<]<h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesi_struct_biol.idsstruct_biol_keywords1ese struct_biolf_struct_biol.id #_<`<a<b<c<d<e<f<g<h<9 Keywords describing this biological entity.ve textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ityesrantibodyantigenenzymecytokinetRNAati?????the#j<k<l<m<n<o<p<h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes _struct_biol.idrstruct_biol_view1  struct_biol _struct_biol.id2#r<s<t<u<v<w<x<y<z<{<¦ A description of special aspects of this view of the biological structure. This data item can be used as a figure legend. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]**|+noÑ The enzyme has been oriented with the molecular twofold axis aligned with the horizontal axis of the figure.#}<~<<€<<‚<ƒ<æ The value of _struct_biol_view.id must uniquely identify a record in the STRUCT_BIOL_VIEW list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cyes Figure 1unliganded enzymeview down enzyme active sitee, ???t#…<†<‡<ˆ<‰<Š<‹<( The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nommmatrixen#<Ž<<<‘<’<( The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#”<•<–<—<˜<™<( The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatn\tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nohematrix t#›<œ<<ž<Ÿ< <( The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatm nnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix&<#¢<£<¤<¥<¦<§<( The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoidmatrix_B#©<ª<«<¬<­<®<( The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noxamatrixat#°<±<²<³<´<µ<( The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no matrixem#·<¸<¹<º<»<¼<( The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix #¾<¿<À<Á<Â<Ã<( The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no matrixfo#Å<Æ<Ç<È<É<Ê<å A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_auth_label_atom_site.auth_asym_id< struct_confZ1]*c atom_site_atom_site.auth_asym_idm#Ì<Í<Î<Ï<Ð<Ñ<Ò<Ó<Ô<Õ<Ö<å A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.TRUcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* notumm_atom_site_auth_label _atom_site.auth_comp_id  struct_confo1tai atom_site _atom_site.auth_comp_id1#Ø<Ù<Ú<Û<Ü<Ý<Þ<ß<à<á<â<ä A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enoe mm_atom_site_auth_labelt_atom_site.auth_seq_idan struct_conf 1 ca atom_site in_atom_site.auth_seq_idL_#ä<å<æ<ç<è<é<ê<ë<ì<í<î<æ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+yesmm_atom_site_label_atom_site.label_asym_id struct_conf1 atom_site_atom_site.label_asym_id#ð<ñ<ò<ó<ô<õ<ö<÷<ø<ù<ú<æ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ioucodes. uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes|mm_atom_site_label= _atom_site.label_comp_id struct_conf 1  atom_site|z|_atom_site.label_comp_id#ü<ý<þ<ÿ<=======å A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.SITintinumb-?[0-9]+yesB_atom_site.label_seq_id  struct_confn1  atom_sitee. _atom_site.label_seq_ida#= = = = = =====r This data item is a pointer to _struct_conf_type.id in the STRUCT_CONF_TYPE category. nucodeuchar+)['[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes_struct_conf_type.id struct_conf3struct_conf_type_struct_conf_type.id#==========N A description of special aspects of the conformation assignment. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* notu#== =!="=ã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.+codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id struct_conf2 atom_site _atom_site.auth_asym_id #$=%=&='=(=)=*=+=,=-=.=ã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nno mm_atom_site_auth_label _atom_site.auth_comp_id  struct_conf2+)[ atom_site9]+_atom_site.auth_comp_id]#0=1=2=3=4=5=6=7=8=9=:=â A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.tecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* notimm_atom_site_auth_labels_atom_site.auth_seq_idct struct_conf 2  atom_site _atom_site.auth_seq_id #<===>=?=@=A=B=C=D=E=F=ä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ryesrmm_atom_site_label _atom_site.label_asym_id struct_confa2ent atom_site _atom_site.label_asym_id#H=I=J=K=L=M=N=O=P=Q=R=ä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode0-9uchar]*['[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_comp_id struct_conf2< atom_site_atom_site.label_comp_id#T=U=V=W=X=Y=Z=[=\=]=^=ã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.iint numb-?[0-9]+yes1_atom_site.label_seq_id~ struct_confn22 2 atom_site _atom_site.label_seq_id #`=a=b=c=d=e=f=g=h=i=Ü The value of _struct_conf.id must uniquely identify a record in the STRUCT_CONF list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyes #k=l=m=n=o=A The criteria used to assign this conformation type.e.atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e.anodmauthor judgementphi=54-74, psi=30-50??#q=r=s=t=u=v=w=Þ The descriptor that categorizes the type of the conformation of the backbone of the polymer (whether protein or nucleic acid). Explicit values for the torsion angles that define each conformation are not given here, but it is expected that the author would provide such information in either the _struct_conf_type.criteria or _struct_conf_type.reference data items, or both.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesp_struct_conf.conf_type_idesi)   HELX_PHELX_OT_PHELX_RH_PHELX_RH_OT_PHELX_RH_AL_PHELX_RH_GA_PHELX_RH_OM_PHELX_RH_PI_PHELX_RH_27_PHELX_RH_3T_PHELX_RH_PP_PHELX_LH_PHELX_LH_OT_PHELX_LH_AL_PHELX_LH_GA_PHELX_LH_OM_PHELX_LH_PI_PHELX_LH_27_PHELX_LH_3T_PHELX_LH_PP_PHELX_NHELX_OT_NHELX_RH_NHELX_RH_OT_NHELX_RH_A_NHELX_RH_B_NHELX_RH_Z_NHELX_LH_NHELX_LH_OT_NHELX_LH_A_NHELX_LH_B_NHELX_LH_Z_NTURN_PTURN_OT_PTURN_TY1_PTURN_TY1P_PTURN_TY2_PTURN_TY2P_PTURN_TY3_PTURN_TY3P_PSTRNr )y—w—""" !(v–!!! '~¾|¾###{½"""&‰ helix with handedness and type not specified (protein) helix with handedness and type that do not conform to an accepted category (protein) right-handed helix with type not specified (protein) right-handed helix with type that does not conform to an accepted category (protein)right-handed alpha helix (protein)right-handed gamma helix (protein)right-handed omega helix (protein)right-handed pi helix (protein)right-handed 2-7 helix (protein)right-handed 3-10 helix (protein)right-handed polyproline helix (protein) left-handed helix with type not specified (protein) left-handed helix with type that does not conform to an accepted category (protein)left-handed alpha helix (protein)left-handed gamma helix (protein)left-handed omega helix (protein)left-handed pi helix (protein)left-handed 2-7 helix (protein)left-handed 3-10 helix (protein)left-handed polyproline helix (protein) helix with handedness and type not specified (nucleic acid) helix with handedness and type that do not conform to an accepted category (nucleic acid) right-handed helix with type not specified (nucleic acid) right-handed helix with type that does not conform to an accepted category (nucleic acid)right-handed A helix (nucleic acid)right-handed B helix (nucleic acid)right-handed Z helix (nucleic acid) left-handed helix with type not specified (nucleic acid) left-handed helix with type that does not conform to an accepted category (nucleic acid)left-handed A helix (nucleic acid)left-handed B helix (nucleic acid)left-handed Z helix (nucleic acid)turn with type not specified (protein) turn with type that does not conform to an accepted category (protein)type I turn (protein)type I prime turn (protein)type II turn (protein)type II prime turn (protein)type III turn (protein)type III prime turn (protein)beta strand (protein)#y=z={=|=}=~==€=€ A literature reference that defines the criteria used to assign this conformation type and subtype.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*intnom_#‚=ƒ=„=…=†=r This data item is a pointer to _struct_conn_type.id in the STRUCT_CONN_TYPE category.ucodeth_uchar='[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_conn_type.id struct_conn3struct_conn_type_struct_conn_type.id#ˆ=‰=Š=‹=Œ==Ž===‘=A A description of special aspects of the connection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*itenols,disulfide bridge C-S-S-C is highly distorted#“=”=•=–=—=˜=™=Ü The value of _struct_conn.id must uniquely identify a record in the STRUCT_CONN list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#›=œ==ž=Ÿ=Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nonfmm_atom_site_auth_label _atom_site.auth_asym_idt struct_connb1d i atom_site _atom_site.auth_asym_idd#¡=¢=£=¤=¥=¦=§=¨=©=ª=«=Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no mm_atom_site_auth_label _atom_site.auth_atom_idp struct_conne1q_i atom_site _atom_site.auth_atom_id#­=®=¯=°=±=²=³=´=µ=¶=·=Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.lycodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noatmm_atom_site_auth_label;_atom_site.auth_comp_id  struct_conn1 atom_site_,._atom_site.auth_comp_id+#¹=º=»=¼=½=¾=¿=À=Á=Â=Ã=Õ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.4-7codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id struct_conn1 atom_site de_atom_site.auth_seq_idty#Å=Æ=Ç=È=É=Ê=Ë=Ì=Í=Î=Ï=Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.rucodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dnomm_atom_site_label()_atom_site.label_alt_id struct_connr1con atom_site_atom_site.label_alt_id#Ñ=Ò=Ó=Ô=Õ=Ö=×=Ø=Ù=Ú=Û=× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.Ncodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*OyesAmm_atom_site_labelRN_atom_site.label_asym_id struct_conn_1_PT atom_site_atom_site.label_asym_id#Ý=Þ=ß=à=á=â=ã=ä=å=æ=ç=Û A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.tatcodecachar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ix yesomm_atom_site_label _atom_site.label_atom_id struct_conn 1igh atom_siteth _atom_site.label_atom_id#é=ê=ë=ì=í=î=ï=ð=ñ=ò=ó=× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.eucode uchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesdmm_atom_site_labeles_atom_site.label_comp_id struct_connn1 ca atom_siteeft_atom_site.label_comp_id#õ=ö=÷=ø=ù=ú=û=ü=ý=þ=ÿ=Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.anint numb-?[0-9]+yes _atom_site.label_seq_ide struct_conn 1  atom_site _atom_site.label_seq_id #>>>>>>>> > >n The chemical or structural role of the first partner in the structure connection. uline uchart-h/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inohtdonoracceptornegativepositivemetalmetal coordination?????? # > >>>>>>Õ Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr1_label* to generate the first partner in the structure connection.) symop char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? no 47_645(p!4th symmetry operation applied7th symm. posn.; +a on x; -b on yn#>>>>>>>Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. tcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*'no*Amm_atom_site_auth_label_atom_site.auth_asym_id struct_conn2 atom_site_atom_site.auth_asym_id#>>>> >!>">#>$>%>&>Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label_atom_site.auth_atom_idt struct_connc2 co atom_site_atom_site.auth_atom_idt#(>)>*>+>,>->.>/>0>1>2>Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.TRcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*;no amm_atom_site_auth_labelf_atom_site.auth_comp_id struct_conn}2-Za atom_site_atom_site.auth_comp_id#4>5>6>7>8>9>:>;><>=>>>Õ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_nolamm_atom_site_auth_labelm_atom_site.auth_seq_id struct_connt2 atom_sitesym_atom_site.auth_seq_id#@>A>B>C>D>E>F>G>H>I>J>Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.arcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nom_mm_atom_site_labelto_atom_site.label_alt_idu struct_conni2tom atom_siteato_atom_site.label_alt_id#L>M>N>O>P>Q>R>S>T>U>V>× A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.ecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyesamm_atom_site_label_atom_site.label_asym_id struct_conn2 atom_site_atom_site.label_asym_id#X>Y>Z>[>\>]>^>_>`>a>b>Û A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.eatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m_ayestmm_atom_site_label.a_atom_site.label_atom_id struct_conn2 de atom_sitee.a_atom_site.label_atom_id#d>e>f>g>h>i>j>k>l>m>n>× A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode_,.uchar`~!'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_yes)mm_atom_site_labellt_atom_site.label_comp_id struct_connt2 atom_sitealt_atom_site.label_comp_id#p>q>r>s>t>u>v>w>x>y>z>Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int&numb-?[0-9]+yes_atom_site.label_seq_idN struct_connl2_id atom_sitenn__atom_site.label_seq_id#|>}>~>>€>>‚>ƒ>„>…>o The chemical or structural role of the second partner in the structure connection. ulinenecuchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onoe donoracceptornegativepositivemetalmetal coordination??????-9#‡>ˆ>‰>Š>‹>Œ>>Ö Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr2_label* to generate the second partner in the structure connection.rtsymopstrchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? tonoe.47_645he!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#>>‘>’>“>”>•>: The criteria used to define the interaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$O to N distance > 2.5 \%A, < 3.2 \%Aauthors judgement of??r #—>˜>™>š>›>œ>>A The chemical or structural type of the interaction.ucodeatoucharseq'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*myes_struct_conn.conn_type_id>  covaledisulfhydrogmetalcmismatsaltbrmodrescovale_basecovale_sugarcovale_phosphate>  *+/covalent bonddisulfide bridgehydrogen bondmetal coordinationmismatched base pairsionic interactioncovalent residue modificationcovalent modification of a nucleotide basecovalent modification of a nucleotide sugarcovalent modification of a nucleotide phosphatea#Ÿ> >¡>¢>£>¤>¥>¦>d A reference that specifies the criteria used to define the interaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*o gnoe #¨>©>ª>«>¬>M This data item is a pointer to _entry.id in the ENTRY category.d7tcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idstruct_keywords1entry _entry.id#®>¯>°>±>²>³>´>µ>¶>·>1 Keywords describing this structure. Atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*z0-noserine proteaseinhibited complexhigh-resolution refinement???#¹>º>»>¼>½>¾>¿>¨ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSCC_all, _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e.anodtdž The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation.??#Á>Â>Ã>Ä>Å>Æ>Ç>¥ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSR_all, _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation.>textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nodž The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation. ??ic#É>Ê>Ë>Ì>Í>Î>Ï>M This data item is a pointer to _entry.id in the ENTRY category.negcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9yes _entry.idstruct_mon_details1entry _entry.id#Ñ>Ò>Ó>Ô>Õ>Ö>×>Ø>Ù>Ú>þ An ideal cis peptide bond would have an omega torsion angle of zero. This data item gives the value in degrees by which the observed torsion angle can differ from 0.0 and still be considered cis.mmfloatn anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees30.0#Ü>Ý>Þ>ß>à>á>â>ã> P is the phase angle of pseudorotation for five-membered rings. For ribose and deoxyribose sugars in nucleic acids (tau4 +tau1)-(tau3+tau0) P = ATAN (-------------------------) 2tau2 (sin 36+sin 72) If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, 1972). Ref: Altona, C. & Sundaralingam, M. (1972). J. Am. Chem. Soc. 94, 8205-8212.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#å>æ>ç>è>é>ê>q The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.{}'floatZa-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no#ì>í>î>ï>ð>„ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nogr#ò>ó>ô>õ>ö>‰ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.onsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_noai#ø>ù>ú>û>ü>… The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. floatF(onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnor #þ>ÿ>??? The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floatt_mnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#?????¯ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. float C.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano# ? ? ? ??´ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno #?????° The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inomo#?????f The value in degrees of the backbone torsion angle alpha (O3'-P-O5'-C5').tafloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no Adegrees #???? ?!?º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.RScodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anon mm_atom_site_auth_labeli_atom_site.auth_asym_id.struct_mon_nucl 1~ - atom_sitep~c_atom_site.auth_asym_id ##?$?%?&?'?(?)?*?+?,?-?º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.hecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anohomm_atom_site_auth_label__atom_site.auth_comp_iddstruct_mon_nuclh1  atom_siteen _atom_site.auth_comp_idt#/?0?1?2?3?4?5?6?7?8?9?¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.]?|codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idstruct_mon_nucl1 atom_site_atom_site.auth_seq_idre#;????@?A?B?C?D?E?e The value in degrees of the backbone torsion angle beta (P-O5'-C5'-C4').~cafloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noobdegrees|#G?H?I?J?K?L?g The value in degrees of the sugar-base torsion angle chi1 (O4'-C1'-N1-C2). floattainumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino >degreesv#N?O?P?Q?R?S?g The value in degrees of the sugar-base torsion angle chi2 (O4'-C1'-N9-C4).efloat, JnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9nodegrees#U?V?W?X?Y?Z?h The value in degrees of the backbone torsion angle delta (C5'-C4'-C3'-O3').floatacenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnothdegreesm#\?]?^?_?`?a?µ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation. floatw tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enotav Part of the phosphodiester backbone not in density.e #c?d?e?f?g?h?i?h The value in degrees of the backbone torsion angle epsilon (C4'-C3'-O3'-P).float][+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#k?l?m?n?o?p?h The value in degrees of the backbone torsion angle gamma (O5'-C5'-C4'-C3').floatum|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?~noaldegrees #r?s?t?u?v?w?º A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. pcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesimm_atom_site_labells_atom_site.label_alt_idtstruct_mon_nucl 1  atom_site.-I_atom_site.label_alt_id #y?z?{?|?}?~??€??‚?ƒ?» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.ecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*vyesrmm_atom_site_labele _atom_site.label_asym_idstruct_mon_nucl 1  atom_site p~_atom_site.label_asym_id#…?†?‡?ˆ?‰?Š?‹?Œ??Ž??» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.uucodes.Rucharare'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nyesemm_atom_site_label i_atom_site.label_comp_idstruct_mon_nucls1o b atom_site _atom_site.label_comp_id#‘?’?“?”?•?–?—?˜?™?š?›?º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+yesh_atom_site.label_seq_idestruct_mon_nucln1  atom_sitelua_atom_site.label_seq_id #?ž?Ÿ? ?¡?¢?£?¤?¥?¦?q The mean value of the isotropic displacement parameter for all atoms in the monomer.~ =floatin numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noai#¨?©?ª?«?¬? The mean value of the isotropic displacement parameter for atoms in the base moiety of the nucleic acid monomer.rucfloat.RSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #®?¯?°?±?²?’ The mean value of the isotropic displacement parameter for atoms in the phosphate moiety of the nucleic acid monomer.vafloats onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#´?µ?¶?·?¸?Ž The mean value of the isotropic displacement parameter for atoms in the sugar moiety of the nucleic acid monomer.r floatntsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #º?»?¼?½?¾?c The value in degrees of the sugar torsion angle nu0 (C4'-O4'-C1'-C2').afloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#À?Á?Â?Ã?Ä?Å?c The value in degrees of the sugar torsion angle nu1 (O4'-C1'-C2'-C3').float\{}numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anodddegreesm#Ç?È?É?Ê?Ë?Ì?c The value in degrees of the sugar torsion angle nu2 (C1'-C2'-C3'-C4').ffloater numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nod degrees #Î?Ï?Ð?Ñ?Ò?Ó?c The value in degrees of the sugar torsion angle nu3 (C2'-C3'-C4'-O4').afloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#Õ?Ö?×?Ø?Ù?Ú?c The value in degrees of the sugar torsion angle nu4 (C3'-C4'-O4'-C1').bfloates|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#Ü?Ý?Þ?ß?à?á?d The value in degrees of the sugar torsion angle tau0 (C4'-O4'-C1'-C2').floategrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ã?ä?å?æ?ç?è?d The value in degrees of the sugar torsion angle tau1 (O4'-C1'-C2'-C3').floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ê?ë?ì?í?î?ï?d The value in degrees of the sugar torsion angle tau2 (C1'-C2'-C3'-C4').floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ñ?ò?ó?ô?õ?ö?d The value in degrees of the sugar torsion angle tau3 (C2'-C3'-C4'-O4').floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degrees #ø?ù?ú?û?ü?ý?d The value in degrees of the sugar torsion angle tau4 (C3'-C4'-O4'-C1').float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nooadegreesb#ÿ?@@@@@^ The maximum amplitude of puckering. This is derived from the pseudorotation value P and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216)float?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#@@@ @ @ @e The value in degrees of the backbone torsion angle zeta (C3'-O3'-P-O5').-ZafloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnodegreesm# @@@@@@e The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.?floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnort#@@@@@v The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.otfloatemenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno#@@@@@v The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.float?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no# @!@"@#@$@€ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.float?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#&@'@(@)@*@¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anore#,@-@.@/@0@¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.+21floatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no#2@3@4@5@6@­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.]?|codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_idstruct_mon_prot1 atom_site_atom_site.auth_asym_id #8@9@:@;@<@=@>@?@@@A@B@­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nop~mm_atom_site_auth_label _atom_site.auth_comp_idistruct_mon_prot 1  atom_sitethe_atom_site.auth_comp_id #D@E@F@G@H@I@J@K@L@M@N@¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*enoctmm_atom_site_auth_label _atom_site.auth_seq_idY.struct_mon_prota1  atom_site199_atom_site.auth_seq_id#P@Q@R@S@T@U@V@W@X@Y@Z@„ The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle.float(linumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noovdegrees #\@]@^@_@`@a@„ The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle.floatalcnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no~ degreesn#c@d@e@f@g@h@„ The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle.floatelenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno degreesv#j@k@l@m@n@o@„ The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle.float@numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#q@r@s@t@u@v@„ The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle.float RSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno <degrees #x@y@z@{@|@}@µ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation.in floatetanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno nãvery poor density The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model. This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain.???#@€@@‚@ƒ@„@…@­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ancodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyes mm_atom_site_labeler_atom_site.label_alt_id struct_mon_proto1aps atom_sitesho_atom_site.label_alt_id_#‡@ˆ@‰@Š@‹@Œ@@Ž@@@‘@® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes[mm_atom_site_label[e_atom_site.label_asym_idstruct_mon_prot1 atom_site_atom_site.label_asym_id#“@”@•@–@—@˜@™@š@›@œ@@® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodeum|ucharlc~'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyes'mm_atom_site_label~ _atom_site.label_comp_idstruct_mon_prot 1ove atom_siterid_atom_site.label_comp_id#Ÿ@ @¡@¢@£@¤@¥@¦@§@¨@©@­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. intnnumb-?[0-9]+yesL_atom_site.label_seq_id struct_mon_prota1 atom_site0-9_atom_site.label_seq_id0#«@¬@­@®@¯@°@±@²@³@´@q The mean value of the isotropic displacement parameter for all atoms in the monomer.s float (1numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #¶@·@¸@¹@º@ The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? non_#¼@½@¾@¿@À@ The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer. floatturnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no?|#Â@Ã@Ä@Å@Æ@I The value in degrees of the main-chain torsion angle omega. float ofnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoymdegrees #È@É@Ê@Ë@Ì@Í@G The value in degrees of the main-chain torsion angle phi.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#Ï@Ð@Ñ@Ò@Ó@Ô@G The value in degrees of the main-chain torsion angle psi.Sfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nom_degrees #Ö@×@Ø@Ù@Ú@Û@­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.onocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_no mm_atom_site_auth_label._atom_site.auth_asym_idstruct_mon_prot_cisa1]*e atom_site_atom_site.auth_asym_id#Ý@Þ@ß@à@á@â@ã@ä@å@æ@ç@­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.angcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nolimm_atom_site_auth_label[_atom_site.auth_comp_id+struct_mon_prot_cis1 atom_site@_atom_site.auth_comp_id#é@ê@ë@ì@í@î@ï@ð@ñ@ò@ó@¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idstruct_mon_prot_cis1 atom_site _atom_site.auth_seq_id o#õ@ö@÷@ø@ù@ú@û@ü@ý@þ@ÿ@­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ayesemm_atom_site_labelon_atom_site.label_alt_id struct_mon_prot_cisu1le. atom_site_atom_site.label_alt_id|#AAAAAAAA A A A® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.oscodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes[mm_atom_site_label[0_atom_site.label_asym_idstruct_mon_prot_cis1@ atom_site@_atom_site.label_asym_id# AAAAAAAAAAA® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.*[ucode][0uchar][+'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyes mm_atom_site_label _atom_site.label_comp_idstruct_mon_prot_cis 1  atom_site co_atom_site.label_comp_id#AAAAAAA A!A"A#A­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. intnumb-?[0-9]+yes_atom_site.label_seq_idstruct_mon_prot_cis1 atom_site_atom_site.label_seq_id#%A&A'A(A)A*A+A,A-A.AÁ A description of special aspects of the structural elements that comprise a domain in an ensemble of domains related by noncrystallographic symmetry.ototextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*@no- The loop between residues 18 and 23 in this domain interacts with a symmetry-related molecule, and thus deviates significantly from the noncrystallographic threefold.#0A1A2A3A4A5A6Aâ The value of _struct_ncs_dom.id must uniquely identify a record in the STRUCT_NCS_DOM list. Note that this item need not be a number; it can be any unique identifier.mpcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesr_struct_ncs_dom_lim.dom_id_struct_ncs_ens_gen.dom_id_1_struct_ncs_ens_gen.dom_id_2ha#8A9A:A;A()/\{}'`~!@#$%A-Za-z0-9*|+-]* noermm_atom_site_auth_labelt_atom_site.auth_asym_idestruct_ncs_dom_lim1 atom_siteesL_atom_site.auth_asym_id #?A@AAABACADAEAFAGAHAIAç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.bcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]nomm_atom_site_auth_label_atom_site.auth_comp_idstruct_ncs_dom_lim1 atom_site_atom_site.auth_comp_id#KALAMANAOAPAQARASATAUAæ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pnoormm_atom_site_auth_labeld_atom_site.auth_seq_idstruct_ncs_dom_lim1+)[ atom_site9]+_atom_site.auth_seq_id9]#WAXAYAZA[A\A]A^A_A`AaAç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_alt_idstruct_ncs_dom_lim d1 th atom_siteion_atom_site.label_alt_id#cAdAeAfAgAhAiAjAkAlAmAè A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes mm_atom_site_label_atom_site.label_asym_idstruct_ncs_dom_lim1 atom_site_atom_site.label_asym_id#oApAqArAsAtAuAvAwAxAyAè A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode_siucharid'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_comp_idstruct_ncs_dom_lim1  atom_site of_atom_site.label_comp_id#{A|A}A~AA€AA‚AƒA„A…Aç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+yes_atom_site.label_seq_idstruct_ncs_dom_lim1 atom_siteomp_atom_site.label_seq_id #‡AˆA‰AŠA‹AŒAAŽAAAn This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.q_codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesa_struct_ncs_dom.idstruct_ncs_dom_lim3struct_ncs_dom_struct_ncs_dom.id#’A“A”A•A–A—A˜A™AšA›Aå A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.n_pcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*|nomm_atom_site_auth_label_atom_site.auth_asym_idstruct_ncs_dom_lim2 atom_siteA_atom_site.auth_asym_id #AžAŸA A¡A¢A£A¤A¥A¦A§Aå A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.e.lcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_idstruct_ncs_dom_lim 2nen atom_siteer _atom_site.auth_comp_id #©AªA«A¬A­A®A¯A°A±A²A³Aä A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idhestruct_ncs_dom_limr.2  atom_siteem _atom_site.auth_seq_idel#µA¶A·A¸A¹AºA»A¼A½A¾A¿Aå A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hyes mm_atom_site_label a_atom_site.label_alt_idystruct_ncs_dom_limlo2ymm atom_siteext_atom_site.label_alt_id,#ÁAÂAÃAÄAÅAÆAÇAÈAÉAÊAËAæ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_asym_idstruct_ncs_dom_limru2m.i atom_siteden_atom_site.label_asym_id#ÍAÎAÏAÐAÑAÒAÓAÔAÕAÖA×Aæ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeAuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes mm_atom_site_labelde_atom_site.label_comp_idstruct_ncs_dom_limnt2oma atom_site _atom_site.label_comp_id#ÙAÚAÛAÜAÝAÞAßAàAáAâAãAå A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+yes_atom_site.label_seq_id struct_ncs_dom_limhe2er  atom_sitet w_atom_site.label_seq_idt#åAæAçAèAéAêAëAìAíAîA? A description of special aspects of the ensemble.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t_nnoá The ensemble has a slight translation between domains 1 and 4, but overall it can accurately be described as point group 222omp#ðAñAòAóAôAõAöAâ The value of _struct_ncs_ens.id must uniquely identify a record in the STRUCT_NCS_ENS list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_ens_gen.ens_id#øAùAúAûAüAýAQ The point group of the ensemble of structural elements related by one or more noncrystallographic symmetry operations. The relationships need not be precise; this data item is intended to give a rough description of the noncrystallographic symmetry relationships.s_dlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 3422non-proper???#ÿABBBBBBæ The identifier for the domain that will remain unchanged by the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.*codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dyesu_struct_ncs_dom.idstruct_ncs_ens_gen1e.lstruct_ncs_dom_struct_ncs_dom.id#BB B B B B BBBBó The identifier for the domain that will be transformed by application of the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.)codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesi_struct_ncs_dom.idrustruct_ncs_ens_gen 2tomstruct_ncs_domsi_struct_ncs_dom.id#BBBBBBBBBBn This data item is a pointer to _struct_ncs_ens.id in the STRUCT_NCS_ENS category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyes _struct_ncs_ens.idstruct_ncs_ens_gen3struct_ncs_enssi_struct_ncs_ens.idru#BBB B!B"B#B$B%B&Bp This data item is a pointer to _struct_ncs_oper.id in the STRUCT_NCS_OPER category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyes_struct_ncs_oper.idstruct_ncs_ens_genZa4]*struct_ncs_operr_struct_ncs_oper.idu#(B)B*B+B,B-B.B/B0B1Bž A code to indicate whether this operator describes a relationship between coordinates all of which are given in the data block (in which case the value of code is 'given'), or whether the operator is used to generate new coordinates from those that are given in the data block (in which case the value of code is 'generate').tecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nogivengeneratewˆ operator relates coordinates given in the data block operator generates new coordinates from those given in the data blockg#3B4B5B6B7B8B9Bk A description of special aspects of the noncrystallographic symmetry operator.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sitnoh The operation is given as a precise threefold rotation, despite the fact the best rms fit between domain 1 and domain 2 yields a rotation of 119.7 degrees and a translation of 0.13 angstroms.#;BB?B@BABä The value of _struct_ncs_oper.id must uniquely identify a record in the STRUCT_NCS_OPER list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyes _struct_ncs_ens_gen.oper_id #CBDBEBFBGBHBx The [1][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatbelnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnod,matrix#JBKBLBMBNBOBx The [1][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floats anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix,.#QBRBSBTBUBVBx The [1][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatAnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnodematrixe #XBYBZB[B\B]Bx The [2][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatom_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noitmatrixto#_B`BaBbBcBdBx The [2][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatds.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_Smatrix#fBgBhBiBjBkBx The [2][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onombmatrixxt#mBnBoBpBqBrBx The [3][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.float benumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#tBuBvBwBxByBx The [3][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosmatrixt_#{B|B}B~BB€Bx The [3][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatstanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoemmatrix #‚BƒB„B…B†B‡B The [1] element of the three-element vector component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?novector #‰BŠB‹BŒBBŽB The [2] element of the three-element vector component of a noncrystallographic symmetry operation.%float]*dnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_dvectortr#B‘B’B“B”B•B The [3] element of the three-element vector component of a noncrystallographic symmetry operation.ffloatatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noNCvector.)#—B˜B™BšB›BœBh This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_struct_biol.idh struct_refpo2_st struct_biolt_struct_biol.idT#žBŸB B¡B¢B£B¤B¥B¦B§B’ The code for this entity or biological unit or for a closely related entity or biological unit in the named database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesh1ABCABCDEFte??cs#©BªB«B¬B­B®B¯B| The name of the database containing reference information about this entity or biological unit.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesPDBCSDGenbankB??? #±B²B³B´BµB¶B·BÍ A description of special aspects of the relationship between the entity or biological unit described in the data block and that in the referenced database entry. thtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_,.no{}#¹BºB»B¼B½BO This data item is a pointer to _entity.id in the ENTITY category.rcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hyesn _entity.id struct_ref1entity _entity.id#¿BÀBÁBÂBÃBÄBÅBÆBÇBÈBÚ The value of _struct_ref.id must uniquely identify a record in the STRUCT_REF list. Note that this item need not be a number; it can be any unique identifier. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*syes _struct_ref_seq.ref_idwe#ÊBËBÌBÍBÎBÏB A flag to indicate the scope of the alignment between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. 'entire' indicates that alignment spans the entire length of both sequences (although point differences may occur and can be annotated using the data items in the STRUCT_REF_SEQ_DIF category). 'partial' indicates a partial alignment. The region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. This data item may also take the value '.', indicating that the reference is not to a sequence.cucoderatucharloa'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[no([completepartial]alignment is completealignment is partialB#ÑBÒBÓBÔBÕBÖB×B„ A flag to indicate the presence ('yes') or absence ('no') of point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. This data item may also take the value '.', indicating that the reference is not to a sequence.ucode[3]ucharhe '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*snoicnonyesythere are no point differencesabbreviation for "no"there are point differenceabbreviation for "yes"r#ÙBÚBÛBÜBÝBÞBßBè The value of _struct_ref_seq.align_id must uniquely identify a record in the STRUCT_REF_SEQ list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ref_seq_dif.align_id#áBâBãBäBåBæBr The sequence position in the referenced database entry at which the alignment begins.[+int numb-?[0-9]+yes#èBéBêBëBìBp The sequence position in the referenced database entry at which the alignment ends.intnumb-?[0-9]+yes-#îBïBðBñBòBI A description of special aspects of the sequence alignment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nonnora#ôBõBöB÷BøBf This data item is a pointer to _struct_ref.id in the STRUCT_REF category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3yest_struct_ref.idpostruct_ref_seq 3all struct_refop_struct_ref.id #úBûBüBýBþBÿBCCCC The sequence position in the entity or biological unit described in the data block at which the alignment begins. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intnumb-?[0-9]+yes0_entity_poly_seq.numstruct_ref_seqtr1Bentity_poly_seq_entity_poly_seq.num#CCCC C C C C CC The sequence position in the entity or biological unit described in the data block at which the alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intnumb-?[0-9]+yes_entity_poly_seq.numstruct_ref_seq 2 [2entity_poly_seqe_entity_poly_seq.num#CCCCCCCCCCu This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesh_struct_ref_seq.align_idstruct_ref_seq_dif 4 struct_ref_seqmm_struct_ref_seq.align_id#CCCCC C!C"C#C$CÍ The monomer type found at this position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._BIucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Zyes _chem_comp.idstrstruct_ref_seq_dif_r1 chem_compt_b _chem_comp.idiol#&C'C(C)C*C+C,C-C.C/Câ A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry.|^textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Bno#1C2C3C4C5Cú The monomer type found at this position in the sequence of the entity or biological unit described in this data block. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.idstruct_ref_seq_difA 2on  chem_comps o _chem_comp.idtwe#7C8C9C:C;CC?C@Cq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intnumb-?[0-9]+yes_entity_poly_seq.numstruct_ref_seq_dif3 entity_poly_seqm_entity_poly_seq.num#BCCCDCECFCGCHCICJCKCA A description of special aspects of the beta-sheet.Btextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#MCNCOCPCQCÞ The value of _struct_sheet.id must uniquely identify a record in the STRUCT_SHEET list. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_hbond.sheet_id_struct_sheet_order.sheet_id_struct_sheet_range.sheet_id_struct_sheet_topology.sheet_id #SCTCUCVCWCXCv The number of strands in the sheet. If a given range of residues bulges out from the strands, it is still counted as one strand. If a strand is composed of two different regions of polypeptide, it is still counted as one strand, as long as the proper hydrogen- bonding connections are made to adjacent strands. intnnumb-?[0-9]+noa #ZC[C\C]C^C< A simple descriptor for the type of the sheet.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no jelly-rollRossmann foldbeta barrel???#`CaCbCcCdCeCfC" A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. satcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]**|+nomm_atom_site_auth_label_atom_site.auth_atom_idostruct_sheet_hbondti1o"t atom_siteffe_atom_site.auth_atom_id#hCiCjCkClCmCnCoCpCqCrC! A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.z0-codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idstruct_sheet_hbond1 atom_site_atom_site.auth_seq_idit#tCuCvCwCxCyCzC{C|C}C~C# A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label_atom_site.label_atom_idstruct_sheet_hbondpt1eci atom_site se_atom_site.label_atom_id#€CC‚CƒC„C…C†C‡CˆC‰CŠC" A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.f.intnumb-?[0-9]+yesu_atom_site.label_seq_id struct_sheet_hbond1 atom_site_atom_site.label_seq_id#ŒCCŽCCC‘C’C“C”C•C! A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodeqchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label_atom_site.auth_atom_idstruct_sheet_hbond2  atom_siteuen_atom_site.auth_atom_ido#—C˜C™CšC›CœCCžCŸC C¡C  A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no mm_atom_site_auth_labelo_atom_site.auth_seq_id_istruct_sheet_hbondRU2Q  atom_site_atom_site.auth_seq_id"&#£C¤C¥C¦C§C¨C©CªC«C¬C­C" A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. Tatcodeischar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oryyesmm_atom_site_label_atom_site.label_atom_idstruct_sheet_hbond2_co atom_sitetru_atom_site.label_atom_id#¯C°C±C²C³C´CµC¶C·C¸C¹C! A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.harint numb-?[0-9]+yes9_atom_site.label_seq_idstruct_sheet_hbond2 atom_site_atom_site.label_seq_id#»C¼C½C¾C¿CÀCÁCÂCÃCÄC# A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Cnomm_atom_site_auth_label_atom_site.auth_atom_idstruct_sheet_hbond3C atom_site _atom_site.auth_atom_ido#ÆCÇCÈCÉCÊCËCÌCÍCÎCÏCÐC" A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. ocodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/no%?mm_atom_site_auth_label_atom_site.auth_seq_idstruct_sheet_hbond3 atom_site_atom_site.auth_seq_id#ÒCÓCÔCÕCÖC×CØCÙCÚCÛCÜC$ A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodelochar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label_atom_site.label_atom_idstruct_sheet_hbond 3he  atom_site in_atom_site.label_atom_id#ÞCßCàCáCâCãCäCåCæCçCèC# A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb-?[0-9]+yes_atom_site.label_seq_id struct_sheet_hbondty3 sh atom_site_atom_site.label_seq_id"#êCëCìCíCîCïCðCñCòCóC" A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. satcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*he no mm_atom_site_auth_label_atom_site.auth_atom_id struct_sheet_hbond*A4^-] atom_site_atom_site.auth_atom_id#õCöC÷CøCùCúCûCüCýCþCÿC! A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.a scodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*qno mm_atom_site_auth_labely_atom_site.auth_seq_idstruct_sheet_hbond$%4*|+ atom_site_atom_site.auth_seq_id#DDDDDDDD D D D# A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.satcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*theyes mm_atom_site_label_atom_site.label_atom_idstruct_sheet_hbond%?40-9 atom_sitees_atom_site.label_atom_id# DDDDDDDDDDD" A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. sint numb-?[0-9]+yeso_atom_site.label_seq_id struct_sheet_hbondat4 atom_siteumb_atom_site.label_seq_id#DDDDDDD D!D"Dv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*syes _struct_sheet_range.idgestruct_sheet_hbond r6 struct_sheet_range _struct_sheet_range.idoi#$D%D&D'D(D)D*D+D,D-Dv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idstruct_sheet_hbond7struct_sheet_range_struct_sheet_range.id #/D0D1D2D3D4D5D6D7D8Dj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*!yes-_struct_sheet.idstruct_sheet_hbondlo5ato struct_sheet_struct_sheet.id#:D;DD?D@DADBDCD„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first.int numb-?[0-9]+noge#EDFDGDHDIDv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.scodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uyeso_struct_sheet_range.iditstruct_sheet_orderel2struct_sheet_range_struct_sheet_range.id#KDLDMDNDODPDQDRDSDTDv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _struct_sheet_range.idstruct_sheet_order[03struct_sheet_rangeel_struct_sheet_range.idbo#VDWDXDYDZD[D\D]D^D_D† A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another.e ucode uchar of'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nno  parallelanti-parallel T??is#aDbDcDdDeDfDgDj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.etcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyes_struct_sheet.idstruct_sheet_order1 struct_sheet_struct_sheet.id#iDjDkDlDmDnDoDpDqDrDá A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.#$%codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*onoh_mm_atom_site_auth_labelo_atom_site.auth_asym_idtstruct_sheet_rangeh_1 atom_siteC_atom_site.auth_asym_id#tDuDvDwDxDyDzD{D|D}D~Dá A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.E ccodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*?no-9mm_atom_site_auth_labela_atom_site.auth_comp_idistruct_sheet_rangeru1hbo atom_site_atom_site.auth_comp_idi#€DD‚DƒD„D…D†D‡DˆD‰DŠDà A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Tno.mm_atom_site_auth_label_atom_site.auth_seq_idtostruct_sheet_range1eet atom_site sh_atom_site.auth_seq_idto#ŒDDŽDDD‘D’D“D”D•D–DÛ A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.dcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Ayestmm_atom_site_label_atom_site.label_asym_idstruct_sheet_range-]1 atom_siteom__atom_site.label_asym_id#˜D™DšD›DœDDžDŸD D¡D¢D× A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.sucodend ucharesi'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesdmm_atom_site_labelat_atom_site.label_comp_idstruct_sheet_rangery1 atom_site_atom_site.label_comp_id#¤D¥D¦D§D¨D©DªD«D¬D­D®Dá A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.or int numb-?[0-9]+yesf_atom_site.label_seq_id struct_sheet_range 1a s atom_site _atom_site.label_seq_ido#°D±D²D³D´DµD¶D·D¸D¹Dà A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_labeln_atom_site.auth_asym_idistruct_sheet_range 2tne atom_siterog_atom_site.auth_asym_idg#»D¼D½D¾D¿DÀDÁDÂDÃDÄDÅDß A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_labeld_atom_site.auth_comp_idtstruct_sheet_range 2 ST atom_sitecat_atom_site.auth_comp_idr#ÇDÈDÉDÊDËDÌDÍDÎDÏDÐDÑDÞ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.s codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Rnoormm_atom_site_auth_label_atom_site.auth_seq_idZastruct_sheet_range2ct_ atom_site_atom_site.auth_seq_id#ÓDÔDÕDÖD×DØDÙDÚDÛDÜDÝDÙ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.\{}codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uyesomm_atom_site_labelru_atom_site.label_asym_idstruct_sheet_range2 atom_site_atom_site.label_asym_id#ßDàDáDâDãDäDåDæDçDèDéDÕ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar '[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tyesemm_atom_site_labelST_atom_site.label_comp_idstruct_sheet_range2>() atom_sitez0-_atom_site.label_comp_id#ëDìDíDîDïDðDñDòDóDôDõDß A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.Rintrnumb-?[0-9]+yes._atom_site.label_seq_id+struct_sheet_rangetr2_ra atom_sitetru_atom_site.label_seq_id#÷DøDùDúDûDüDýDþDÿDEú The value of _struct_sheet_range.id must uniquely identify a range in a given sheet in the STRUCT_SHEET_RANGE list. Note that this item need not be a number; it can be any unique identifier.~!codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yess!!_struct_sheet_hbond.range_id_1_struct_sheet_hbond.range_id_2_struct_sheet_order.range_id_1_struct_sheet_order.range_id_2_struct_sheet_topology.range_id_1_struct_sheet_topology.range_id_2in#EEEEEEj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet.idstruct_sheet_range 3omp struct_sheet_struct_sheet.id# E E E E EEEEEEÙ Describes the symmetry operation that should be applied to the residues delimited by the start and end designators in order to generate the appropriate strand in this sheet.Csymop_sichar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?no#EEEEE„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first.intenumb-?[0-9]+no#EEEEEv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idofstruct_sheet_topologyue 2thestruct_sheet_range r_struct_sheet_range.idhi# E!E"E#E$E%E&E'E(E)Ev This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idstruct_sheet_topologyD3struct_sheet_range_struct_sheet_range.id #+E,E-E.E/E0E1E2E3E4E† A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another.ucodeucharlab'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*unoan parallelanti-parallelom_??si#6E7E8E9E:E;E()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesn_struct_sheet.idstruct_sheet_topologynd 1cha struct_sheet_struct_sheet.id#>E?E@EAEBECEDEEEFEGE; A description of special aspects of the site.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#IEJEKELEMEÜ The value of _struct_site.id must uniquely identify a record in the STRUCT_SITE list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_site_gen.site_id_struct_site_keywords.site_id_struct_site_view.site_id#OEPEQERESETEº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.tecodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nonemm_atom_site_auth_labelo_atom_site.auth_asym_idstruct_site_gen1 atom_site_atom_site.auth_asym_id#VEWEXEYEZE[E\E]E^E_E`Eº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.0-atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*idtnorumm_atom_site_auth_label_atom_site.auth_atom_idistruct_site_gen1D atom_site_atom_site.auth_atom_id#bEcEdEeEfEgEhEiEjEkElEº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.,.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tnomm_atom_site_auth_label_atom_site.auth_comp_idstruct_site_gen1ato atom_sited_atom_site.auth_comp_id#nEoEpEqErEsEtEuEvEwExE¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.\{}codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*unosomm_atom_site_auth_label_atom_site.auth_seq_idstruct_site_gen1 atom_site_atom_site.auth_seq_idid#zE{E|E}E~EE€EE‚EƒE„E€ A description of special aspects of the symmetry generation of this portion of the structural site.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oryno1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand.D#†E‡EˆE‰EŠE‹EŒEä The value of _struct_site_gen.id must uniquely identify a record in the STRUCT_SITE_GEN list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*qyes#ŽEEE‘E’Eº A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. ncodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label$%_atom_site.label_alt_idstruct_site_gen1hee atom_site1_s_atom_site.label_alt_idr#”E•E–E—E˜E™EšE›EœEEžE» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.ncodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes&mm_atom_site_label|+_atom_site.label_asym_idstruct_site_gens1e  atom_site_atom_site.label_asym_id# E¡E¢E£E¤E¥E¦E§E¨E©EªE¿ A component of the identifier for participants in the site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.ratcode ichar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9yes9mm_atom_site_label])_atom_site.label_atom_idstruct_site_gen1 atom_site_atom_site.label_atom_id#¬E­E®E¯E°E±E²E³E´EµE¶E» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oyestmm_atom_site_label _atom_site.label_comp_idstruct_site_gene1har atom_site>()_atom_site.label_comp_id#¸E¹EºE»E¼E½E¾E¿EÀEÁEÂEº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.tointenumb-?[0-9]+yesT_atom_site.label_seq_idstruct_site_gen1>() atom_sitez0-_atom_site.label_seq_idr#ÄEÅEÆEÇEÈEÉEÊEËEÌEÍEh This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesg_struct_site.idastruct_site_gent2the struct_site_struct_site.id#ÏEÐEÑEÒEÓEÔEÕEÖE×EØE» Describes the symmetry operation that should be applied to the atom set specified by _struct_site_gen.label* to generate a portion of the site. symopcatchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?]*enosn47_645ee!4th symmetry operation applied7th symm. posn.; +a on x; -b on y#ÚEÛEÜEÝEÞEßEàEh This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_site.idstruct_site_keywords1 struct_site_struct_site.id#âEãEäEåEæEçEèEéEêEëE, Keywords describing this site.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t_(yes{ active sitebinding pocketCa coordination???t#íEîEïEðEñEòEóE† A description of special aspects of this view of the site. This data item can be used as a figure legend. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noM_Ú The active site has been oriented with the specificity pocket on the right and the active site machinery on the left.#õEöE÷EøEùEúEûEæ The value of _struct_site_view.id must uniquely identify a record in the STRUCT_SITE_VIEW list. Note that this item need not be a number; it can be any unique identifier.arlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ayestFigure 1unliganded enzymeview down enzyme active site???t#ýEþEÿEFFFF' The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noipmatrixte#FFFF F F' The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|-floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono matrix # F FFFFF' The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#FFFFFF' The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|sfloatm_inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no$%matrix*#FFFFFF' The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#!F"F#F$F%F&F' The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|sfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noTEmatrix#(F)F*F+F,F-F' The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yno tmatrixap#/F0F1F2F3F4F' The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatte_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#6F7F8F9F:F;F$ The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no matrixpo#=F>F?F@FAFBFh This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeso_struct_site.idIstruct_site_view1t t struct_sitee_struct_site.idy#DFEFFFGFHFIFJFKFLFMFl Space-group number from International Tables for Crystallography Vol. A (2002).intnumb-?[0-9]+no_symmetry_Int_Tables_number cif_core.dic2.0.1 #OFPFQFRFSFTFUFVF> The cell settings for this space-group symmetry.foucode ucharthe'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _symmetry_cell_settingie cif_core.dic2.0.1   triclinicmonoclinicorthorhombictetragonalrhombohedraltrigonalhexagonalcubic ????????#XFYFZF[F\F]F^F_F`FaFM This data item is a pointer to _entry.id in the ENTRY category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes] _entry.idatrsymmetry1setentry  _entry.idcoo#cFdFeFfFgFhFiFjFkFlFç Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*snohe_symmetry_space_group_name_H-Mat cif_core.dic2.0.1in  P 1 21/m 1P 2/n 2/n 2/n (origin at -1)R -3 2/m ???|#nFoFpFqFrFsFtFuFvFwF8 Space-group symbol as described by Hall (1981). This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981) A37, 921.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Mnogo_symmetry_space_group_name_HallU cif_core.dic2.0.1ati -P 2ac 2n-R 3 2"P 61 2 2 (0 0 -1). T??? #yFzF{F|F}F~FF€FF‚Fæ The value of _symmetry_equiv.id must uniquely identify a record in the SYMMETRY_EQUIV category. Note that this item need not be a number; it can be any unique identifier.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_symmetry_equiv_pos_site_id cif_core.dic2.0.1#„F…F†F‡FˆF‰FŠF‹F­ Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_symmetry_equiv_pos_as_xyz cif_core.dic2.0.1 -y+x,-y,1/3+zF#FŽFFF‘F’F“F”F•F–F© The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.thefloatnvenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  angstroms _valence_param_B cif_core.dic2.3e#˜F™FšF›FœFFžFŸF Fª The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno r angstromsof _valence_param_Roian cif_core.dic2.3a#¢F£F¤F¥F¦F§F¨F©FªFŒ The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes|_valence_param_atom_132  cif_core.dic2.3#¬F­F®F¯F°F±F²F³F„ The valence (formal charge) of the first atom whose bond-valence parameters are given in this category.int numb-?[0-9]+yes _valence_param_atom_1_valencetes cif_core.dic2.3t#µF¶F·F¸F¹FºF»F¼F The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category.|~rcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _valence_param_atom_2 cif_core.dic2.3(#¾F¿FÀFÁFÂFÃFÄFÅF… The valence (formal charge) of the second atom whose bond-valence parameters are given in this category.atrintrnumb-?[0-9]+yesC_valence_param_atom_2_valence ca cif_core.dic2.3 #ÇFÈFÉFÊFËFÌFÍFÎFD Details of or comments on the bond-valence parameters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*2 2note_valence_param_details  cif_core.dic2.3|#ÐFÑFÒFÓFÔFÕFÖF×Fh An identifier for the valence parameters of a bond between the given atoms.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*onoit_valence_param_id  cif_core.dic2.3e#ÙFÚFÛFÜFÝFÞFßFàFÆ An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of _valence_ref.id which it must match.Spcodechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no A_valence_param_ref_idumb cif_core.dic2.3#âFãFäFåFæFçFèFéF‡ An identifier for items in this category. Parent of _valence_param.ref_id, which must have the same value.codechar'[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+yes_valence_ref_ide cif_core.dic2.3c#ëFìFíFîFïFðFñFòF Literature reference from which the valence parameters identified by _valence_param.id were taken.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ntenoy._valence_ref_reference cif_core.dic2.3.#ôFõFöF÷FøFùFúFûF³ The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.lýFØ The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.ÿFM The collection of alpha, beta, and gamma angles of a unit cell. ifG The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. _sGH The collection of a, b, and c axis lengths of a unit cell.G| The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell.G… The collection of x, y, and z components of a position specified with reference to unit cell directions.m  G¹ The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions.ibe G5 The collection of elements of a matrix.itl Gj The collection of h, k, and l components of the Miller index of a reflection., G¶ The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site.0.G“ The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site.G5 The collection of elements of a vector.ymmGß Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category.no  _atom_site.id po1 loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - -‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.s  inclusive_groupatom_group 123456789 atom_site:atom_sites_alt:1atom_site:atom_sites_footnote:2atom_site:atom_type:3atom_site:chem_comp:4atom_site:chem_comp_atom:5atom_site:chemical_conn_atom:6atom_site:entity:7atom_site:entity_poly_seq:8atom_site:struct_asym:9f .........e p .........ntrGGGGGGGGG G Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used.no_atom_site_anisotrop.id? loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ---- Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262].+ inclusive_groupatom_groupm_r12atom_site_anisotrop:atom_site:1atom_site_anisotrop:atom_type:2...."G#G$G%G&G'G(G)G*G+G¾ Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites.$%no|+_atom_sites.entry_idâ _atom_sites.entry_id '5HVP' _atom_sites.Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites.Cartn_transf_matrix[1][1] 58.39 _atom_sites.Cartn_transf_matrix[1][2] 0.00 _atom_sites.Cartn_transf_matrix[1][3] 0.00 _atom_sites.Cartn_transf_matrix[2][1] 0.00 _atom_sites.Cartn_transf_matrix[2][2] 86.70 _atom_sites.Cartn_transf_matrix[2][3] 0.00 _atom_sites.Cartn_transf_matrix[3][1] 0.00 _atom_sites.Cartn_transf_matrix[3][2] 0.00 _atom_sites.Cartn_transf_matrix[3][3] 46.27 _atom_sites.Cartn_transf_vector[1] 0.00 _atom_sites.Cartn_transf_vector[2] 0.00 _atom_sites.Cartn_transf_vector[3] 0.00o ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.st inclusive_groupatom_group 1 z atom_sites:entry:1pe.th . to-G.G/G0G1G2G3G4G5G6G Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block.no_atom_sites_alt.idecš loop_ _atom_sites_alt.id _atom_sites_alt.details . ; Atom sites with the alternative ID set to null are not modeled in alternative conformations ; 1 ; Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor. ; 2 ; Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor. ; 3 ; Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; 4 ; Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ;_s‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.tn inclusive_groupatom_group_si8G9G:G;GH?H@HAHþ Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category.nenoto_chem_link_plane.link_id_chem_link_plane.idMinclusive_groupchem_link_group1chechem_link_plane:chem_link:1e.._ CHDHEHFHGHHHIHJH– Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components.nogr_chem_link_plane_atom.plane_id_chem_link_plane_atom.atom_idinclusive_groupchem_link_group1&chem_link_plane_atom:chem_link_plane:1Da.in .COMLHMHNHOHPHQHRHSH2 Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category. noph_chem_link_tor.link_id_chem_link_tor.id inclusive_groupchem_link_group1Exachem_link_tor:chem_link:1and.ry .or UHVHWHXHYHZH[H\HL Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.nogo_chem_link_tor_value.tor_id inclusive_groupchem_link_groupen1sio#chem_link_tor_value:chem_link_tor:1o. va.tar^H_H`HaHbHcHdHeH· Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. no C_chemical.entry_id4 ‰ _chemical.entry_id '9597gaus' _chemical.name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) { Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767].inclusive_groupchemical_groupm_c1hemchemical:entry:1.mp_.m_cgHhHiHjHkHlHmHnHoHpH Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity.atnos _chemical_conn_atom.numbercoè loop_ _chemical_conn_atom.number _chemical_conn_atom.type_symbol _chemical_conn_atom.display_x _chemical_conn_atom.display_y _chemical_conn_atom.NCA _chemical_conn_atom.NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2Ž Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953].leinclusive_groupchemical_group _c1angchemical_conn_atom:atom_type:1_1. .nk_rHsHtHuHvHwHxHyHzH{H Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms.no_chemical_conn_bond.atom_1_chemical_conn_bond.atom_2M loop_ _chemical_conn_bond.atom_1 _chemical_conn_bond.atom_2 _chemical_conn_bond.type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 singBuiŽ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953].clinclusive_groupchemical_group12bo''chemical_conn_bond:chemical_conn_atom:1chemical_conn_bond:chemical_conn_atom:2....Da}H~HH€HH‚HƒH„H…H†H Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and _chemical_formula.sum. For the data item _chemical_formula.moiety, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for _chemical_formula.moiety formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum.no_chemical_formula.entry_idË _chemical_formula.entry_id 'TOZ' _chemical_formula.moiety 'C18 H25 N O3' _chemical_formula.sum 'C18 H25 N O3' _chemical_formula.weight 303.40sx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277].inclusive_groupchemical_grouptor1chemical_formula:entry:1..ˆH‰HŠH‹HŒHHŽHHH‘H® Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.CInote _citation.idW loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 'J. Biol. Chem.' 265 . 14209 14219 1990 HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 'Nature' 337 . 615 619 1989 NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 'J. Biol. Chem.' 264 . 1919 1921 1989 HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 'J. Biol. Chem.' 264 . 2307 2312 1989 HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ;o‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupcitation_group“H”H•H–H—H˜H« Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list._noNH_citation_author.citation_id_citation_author.name 2 loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name primary 1 'Fitzgerald, P.M.D.' primary 2 'McKeever, B.M.' primary 3 'Van Middlesworth, J.F.' primary 4 'Springer, J.P.' primary 5 'Heimbach, J.C.' primary 6 'Leu, C.-T.' primary 7 'Herber, W.K.' primary 8 'Dixon, R.A.F.' primary 9 'Darke, P.L.' 2 1 'Navia, M.A.' 2 2 'Fitzgerald, P.M.D.' 2 3 'McKeever, B.M.' 2 4 'Leu, C.-T.' 2 5 'Heimbach, J.C.' 2 6 'Herber, W.K.' 2 7 'Sigal, I.S.' 2 8 'Darke, P.L.' 2 9 'Springer, J.P.' 3 1 'McKeever, B.M.' 3 2 'Navia, M.A.' 3 3 'Fitzgerald, P.M.D.' 3 4 'Springer, J.P.' 3 5 'Leu, C.-T.' 3 6 'Heimbach, J.C.' 3 7 'Herber, W.K.' 3 8 'Sigal, I.S.' 3 9 'Darke, P.L.' 4 1 'Darke, P.L.' 4 2 'Leu, C.-T.' 4 3 'Davis, L.J.' 4 4 'Heimbach, J.C.' 4 5 'Diehl, R.E.' 4 6 'Hill, W.S.' 4 7 'Dixon, R.A.F.' 4 8 'Sigal, I.S.' ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ALinclusive_groupcitation_groupion1 citation_author:citation:1IC.TOM. thšH›HœHHžHŸH H¡H¢H£H¾ Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list. no _citation_editor.citation_id_citation_editor.name3 Æ loop_ _citation_editor.citation_id _citation_editor.name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' s& Example 1 - hypothetical example.nginclusive_groupcitation_groupsin1 citation_editor:citation:1 .6 . ¥H¦H§H¨H©HªH«H¬H­H®H´ Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead.no_computing.entry_id_¹ _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing.data_reduction 'CFEO (Solans, 1978)' _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing.molecular_graphics 'ORTEPII (Johnson, 1976)' _computing.publication_material 'PARST (Nardelli, 1983)'tiep Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417].inclusive_groupcomputing_groupe 1 rucomputing:entry:1tio.dat. °H±H²H³H´HµH¶H·H¸H¹HÊ Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs.s noa _database.entry_idniinclusive_groupcompliance_groupp1 database:entry:1.fer.rem»H¼H½H¾H¿HÀHÁHÂH´ Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created.noor_database_2.database_id_database_2.database_codec _database_2.database_id 'PDB' _database_2.database_code '5HVP'p‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupdatabase_groupld ÄHÅHÆHÇHÈHÉH¡ Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.micno.w_database_PDB_caveat.id± loop_ _database_PDB_caveat.id _database_PDB_caveat.text 1 ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS ; 2 ; UNCORRECTABLE AT THIS TIME ;hem& Example 1 - hypothetical example. inclusive_groupdatabase_grouppdb_groupËHÌHÍHÎHÏHÐH— The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file..noci_database_PDB_matrix.entry_idjou inclusive_groupdatabase_grouppdb_groupn.1e database_PDB_matrix:entry:1t.k_i. _ÒHÓHÔHÕHÖH×HØHÙH/ Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.dno _database_PDB_remark.idzÛ loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0) ; 4 ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE THE CHAIN INDICATORS *A* AND *B*. ; # - - - - data truncated for brevity - - - -P‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP..' inclusive_groupdatabase_grouppdb_grouprkÛHÜHÝHÞHßHàHj Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.Dano _database_PDB_rev.num.C. loop_ _database_PDB_rev.num _database_PDB_rev.author_name _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.mod_type 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30 'full release' 0‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupdatabase_grouppdb_groupmsâHãHäHåHæHçHs Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.nno s _database_PDB_rev_record.rev_num_database_PDB_rev_record.typeupcE loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.type _database_PDB_rev_record.details 1 CONECT ; Error fix - incorrect connection between atoms 2312 and 2317 ; 2 MATRIX 'For consistency with 1995-08-04 style-guide' 3 ORIGX 'Based on new data from author'n t& Example 1 - hypothetical example.  inclusive_groupdatabase_grouppdb_groupWA1 al*database_PDB_rev_record:database_PDB_rev:1 c.rog. éHêHëHìHíHîHïHðHñHòH The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file.nooh_database_PDB_tvect.idbl inclusive_groupdatabase_grouppdb_group ôHõHöH÷H Data items in the DIFFRN category record details about the diffraction data and their measurement.no _diffrn.idÚ÷ _diffrn.id 'Set1' _diffrn.ambient_temp 293(3) _diffrn.ambient_environment ; Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air ; _diffrn.crystal_support ; 0.7 mm glass capillary, sealed with dental wax ; _diffrn.crystal_treatment ; Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection ; _diffrn.id 'd1' _diffrn.details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn.ambient_temp 293ori‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277].o  inclusive_groupdiffrn_groupC1amediffrn:exptl_crystal:1ng.hey.n aùHúHûHüHýHþHÿHIIIŠ Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed.bano _diffrn_attenuator.codeaO _diffrn_attenuator.code 1 _diffrn_attenuator.scale 16.976rx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_groupiIIIII IÉ Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. finosh_diffrn_detector.diffrn_idf œ _diffrn_detector.diffrn_id 'd1' _diffrn_detector.detector 'multiwire' _diffrn_detector.type 'Siemens'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.E  inclusive_groupdiffrn_groupe1mpldiffrn_detector:diffrn:1.se_.gro I I IIIIIIII Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. noDB_diffrn_measurement.diffrn_ida dÁ _diffrn_measurement.diffrn_id 'd1' _diffrn_measurement.device '3-circle camera' _diffrn_measurement.device_type 'Supper model x' _diffrn_measurement.device_details 'none' _diffrn_measurement.method 'omega scan' _diffrn_measurement.details ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; _diffrn_measurement.diffrn_id 's1' _diffrn_measurement.device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement.method \q/2\qro‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].ng inclusive_groupdiffrn_group1_PDdiffrn_measurement:diffrn:1_.PDB.d IIIIIIIIII¸ Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data.no.G_diffrn_orient_matrix.diffrn_id „ _diffrn_orient_matrix.diffrn_id set1 _diffrn_orient_matrix.type ; reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles ; _diffrn_orient_matrix.UB[1][1] -0.071479 _diffrn_orient_matrix.UB[1][2] 0.020208 _diffrn_orient_matrix.UB[1][3] 0.039076 _diffrn_orient_matrix.UB[2][1] 0.035372 _diffrn_orient_matrix.UB[2][2] 0.056209 _diffrn_orient_matrix.UB[2][3] 0.078324 _diffrn_orient_matrix.UB[3][1] -0.007470 _diffrn_orient_matrix.UB[3][2] 0.067854 _diffrn_orient_matrix.UB[3][3] -0.017832d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_groupE1 diffrn_orient_matrix:diffrn:1 ..0).AGG!I"I#I$I%I&I'I(I)I*IÚ Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities.nole_diffrn_orient_refln.diffrn_id_diffrn_orient_refln.index_h_diffrn_orient_refln.index_k_diffrn_orient_refln.index_lØ _diffrn_orient_refln.diffrn_id myset1 _diffrn_orient_refln.index_h 2 _diffrn_orient_refln.index_k 0 _diffrn_orient_refln.index_l 2 _diffrn_orient_refln.angle_chi -28.45 _diffrn_orient_refln.angle_kappa -11.32 _diffrn_orient_refln.angle_omega 5.33 _diffrn_orient_refln.angle_phi 101.78 _diffrn_orient_refln.angle_psi 0.00 _diffrn_orient_refln.angle_theta 10.66 # ... data abbreviated ...d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_groupd1DB_diffrn_orient_refln:diffrn:1.s .ase,I-I.I/I0I1I2I3I4I5IU Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. REVnote_diffrn_radiation.diffrn_ida‹ _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.collimation '0.3 mm double pinhole' _diffrn_radiation.monochromator 'graphite' _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.wavelength_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.monochromator 'graphite'.‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].n  inclusive_groupdiffrn_groupa12he.diffrn_radiation:diffrn:1diffrn_radiation:diffrn_radiation_wavelength:2l..se..d:7I8I9I:I;II?I@I9 Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam.rmanohe_diffrn_radiation_wavelength.id ° _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupdiffrn_groupuBICIDIEIFIGI" Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id.(1noan_diffrn_refln.diffrn_id_diffrn_refln.idd€ _diffrn_refln.diffrn_id set1 _diffrn_refln.id 1102 _diffrn_refln.wavelength_id Cu1fixed _diffrn_refln.angle_chi 32.21 _diffrn_refln.angle_kappa 20.12 _diffrn_refln.angle_omega 11.54 _diffrn_refln.angle_phi 176.02 _diffrn_refln.angle_psi 0.00 _diffrn_refln.angle_theta 23.08 _diffrn_refln.attenuator_code 'Ni.005' _diffrn_refln.counts_bg_1 22 _diffrn_refln.counts_bg_2 25 _diffrn_refln.counts_net 3450 _diffrn_refln.counts_peak 321 _diffrn_refln.counts_total 3499 _diffrn_refln.detect_slit_horiz 0.04 _diffrn_refln.detect_slit_vert 0.02 _diffrn_refln.elapsed_time 1.00 _diffrn_refln.index_h 4 _diffrn_refln.index_k 0 _diffrn_refln.index_l 2 _diffrn_refln.intensity_net 202.56 _diffrn_refln.intensity_sigma 2.18 _diffrn_refln.scale_group_code A24 _diffrn_refln.scan_mode om _diffrn_refln.scan_mode_backgd mo _diffrn_refln.scan_rate 1.2 _diffrn_refln.scan_time_backgd 900.00 _diffrn_refln.scan_width 1.0 _diffrn_refln.sint_over_lambda 0.25426 _diffrn_refln.standard_code 1 _diffrn_refln.wavelength 1.54184‰ Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102.tur inclusive_groupdiffrn_group12345_gr *!$diffrn_refln:diffrn:1diffrn_refln:diffrn_attenuator:2diffrn_refln:diffrn_radiation_wavelength:3diffrn_refln:diffrn_scale_group:4diffrn_refln:diffrn_standard_refln:5..... .....ed IIJIKILIMINIOIPIQIRI¼ Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set.nos _diffrn_reflns.diffrn_id inclusive_groupdiffrn_group 1angdiffrn_reflns:diffrn:1fr.men.id TIUIVIWIXIYIZI[I² Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. no _diffrn_reflns_class.codetry} loop_ _diffrn_reflns_class.number _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.code _diffrn_reflns_class.description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites' ¡ Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.ori inclusive_groupdiffrn_groupd]I^I_I`IaIbIj Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set.C5no4._diffrn_scale_group.codeR _diffrn_scale_group.code A24 _diffrn_scale_group.I_net 1.021d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_group dIeIfIgIhIiI“ Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment.inofr_diffrn_source.diffrn_id _diffrn_source.diffrn_id 's1' _diffrn_source.source 'rotating anode' _diffrn_source.type 'Rigaku RU-200' _diffrn_source.power 50 _diffrn_source.current 180 _diffrn_source.size '8mm x 0.4 mm broad-focus' ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.if inclusive_groupdiffrn_group 1ta diffrn_source:diffrn:1xa.bas.-4 kIlImInIoIpIqIrIsItIg Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections.onoza _diffrn_standard_refln.diffrn_id_diffrn_standard_refln.codeañ loop_ _diffrn_standard_refln.diffrn_id _diffrn_standard_refln.code _diffrn_standard_refln.index_h _diffrn_standard_refln.index_k _diffrn_standard_refln.index_l s1 1 3 2 4 s1 1 1 9 1 s1 1 3 0 10holx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_groupi1ngtdiffrn_standard_refln:diffrn:1 .'Cu. _dvIwIxIyIzI{I|I}I~II‚ Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves.no_diffrn_standards.diffrn_id­ _diffrn_standards.diffrn_id 's1' _diffrn_standards.number 3 _diffrn_standards.interval_time 120 _diffrn_standards.decay_% 0urex Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_group 1diffrn_standards:diffrn:1_wa.id . I‚IƒI„I…I†I‡IˆI‰IŠI½ Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit.0.0nofr _entity.idmec loop_ _entity.id _entity.type _entity.formula_weight _entity.details 1 polymer 10916 ; The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. ; 2 non-polymer '762' . 3 water 18 . r‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.n. inclusive_groupentity_groupnŒIIŽIII‘Ib Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used for the STRUCT_BIOL data items and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, not transfer- RNA.denot _entity_keywords.entity_id_entity_keywords.texta‘ loop_ _entity_keywords.entity_id _entity_keywords.text 1 'polypeptide' 2 'natural product, inhibitor, reduced peptide'sts‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ti inclusive_groupentity_group_1ffrentity_keywords:entity:1.up .ang“I”I•I–I—I˜I™IšI›IœIr Data items in the ENTITY_LINK category give details about the links between entities.rynota_entity_link.link_idinclusive_groupchem_link_groupff12345menentity_link:chem_link:1entity_link:entity:2entity_link:entity:3entity_link:entity_poly_seq:4entity_link:entity_poly_seq:5h ....._re.....clažIŸI I¡I¢I£I¤I¥Ic Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin.hno=s_entity_name_com.entity_id_entity_name_com.nameeß loop_ _entity_name_com.entity_id _entity_name_com.name 1 'HIV-1 protease monomer' 1 'HIV-1 PR monomer' 2 'acetyl-pepstatin' 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine' 3 'water'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ca inclusive_groupentity_groups1theentity_name_com:entity:1.mon. §I¨I©IªI«I¬I­I®I¯I°IN Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure.nocl_entity_name_sys.entity_id_entity_name_sys.name˜ loop_ _entity_name_sys.entity_id _entity_name_sys.name 1 'EC 3.4.23.16' 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta' 3 water‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupentity_groupu1 entity_name_sys:entity:1.e.p. ²I³I´IµI¶I·I¸I¹IºI»IÕ Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features._grno_entity_poly.entity_idrnÛ loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_chirality _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type_details 1 polypeptide(L) no no no .a‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. r inclusive_groupentity_groupl1 anentity_poly:entity:1..½I¾I¿IÀIÁIÂIÃIÄIÅIÆI• Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity.updnopi_entity_poly_seq.entity_id_entity_poly_seq.num_entity_poly_seq.mon_idIÏ loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP # - - - - data truncated for brevity - - - -_‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.in inclusive_groupentity_groupd12 entity_poly_seq:chem_comp:1entity_poly_seq:entity_poly:2.. .. [ÈIÉIÊIËIÌIÍIÎIÏIÐIÑIì Data items in the ENTITY_SRC_GEN category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid).noti_entity_src_gen.entity_idof ¤ loop_ _entity_src_gen.entity_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_genus _entity_src_gen.gene_src_species _entity_src_gen.gene_src_strain _entity_src_gen.host_org_common_name _entity_src_gen.host_org_genus _entity_src_gen.host_org_species _entity_src_gen.plasmid_name 1 'HIV-1' '?' '?' 'NY-5' 'bacteria' 'Escherichia' 'coli' 'pB322'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. r inclusive_groupentity_groupy1_SIentity_src_gen:entity:1s. .ibeÓIÔIÕIÖI×IØIÙIÚIÛIÜIÜ Data items in the ENTITY_SRC_NAT category record details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural tissue.no _entity_src_nat.entity_idof – loop_ _entity_src_nat.entity_id _entity_src_nat.common_name _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.details 2 'bacteria' 'Actinomycetes' '?' ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales. ;ti‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupentity_group 1 entity_src_nat:entity:1 . di.; ÞIßIàIáIâIãIäIåIæIçI! There is only one item in the ENTRY category, _entry.id. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block.orynoey _entry.id 21 _entry.id '5HVP' _entry.id 'TOZ'h‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].  inclusive_groupentry_groupphéIêIëIìIíIîI  Data items in the ENTRY_LINK category record the relationships between the current data block identified by _entry.id and other data blocks within the current file which may be referenced in the current data block.no o_entry_link.id_entry_link.entry_ide  loop_ _entry_link.id _entry_link.entry_id _entry_link.details KSE_COM KSE_TEXT 'experimental data common to ref./mod. structures' KSE_REF KSE_TEXT 'reference structure' KSE_MOD KSE_TEXT 'modulated structure'e y Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. inclusive_groupentry_group1entry_link:entry:1..nk:ðIñIòIóIôIõIöI÷IøIùIÛ Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed._nory_exptl.entry_id   _exptl.entry_id datablock1 _exptl.absorpt_coefficient_mu 1.22 _exptl.absorpt_correction_T_max 0.896 _exptl.absorpt_correction_T_min 0.802 _exptl.absorpt_correction_type integration _exptl.absorpt_process_details ; Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 ; _exptl.crystals_number 1 _exptl.details ; Enraf-Nonius LT2 liquid nitrogen variable-temperature device used ; _exptl.method 'single-crystal x-ray diffraction' _exptl.method_details ; graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used ;D Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. inclusive_groupexptl_group 1a i exptl:entry:1ME_.ory.he ûIüIýIþIÿIJJJJJÅ Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density..nocl_exptl_crystal.idsysuX* _exptl_crystal.id xst2l _exptl_crystal.colour 'pale yellow' _exptl_crystal.density_diffrn 1.113 _exptl_crystal.density_Matthews 1.01 _exptl_crystal.density_meas 1.11 _exptl_crystal.density_meas_temp 294.5 _exptl_crystal.density_method 'neutral buoyancy' _exptl_crystal.density_percent_sol 0.15 # P = 1 - (1.23*N*MMass) / V _exptl_crystal.description 'hexagonal rod, uncut' _exptl_crystal.F_000 202 _exptl_crystal.preparation ; hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time ; _exptl_crystal.size_max 0.30 _exptl_crystal.size_mid 0.20 _exptl_crystal.size_min 0.05 _exptl_crystal.size_rad 0.025 _exptl_crystal.density_meas_gt 2.5 _exptl_crystal.density_meas_lt 5.0 _exptl_crystal.density_meas_temp_lt 300DDcz Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. Example 2 - using separate items to define upper and lower limits for a value. Example 3 - here the density was measured at some unspecified temperature below room temperature.he  inclusive_groupexptl_groupeqJJJ J J Jo Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces.uno c_exptl_crystal_face.crystal_id_exptl_crystal_face.index_h_exptl_crystal_face.index_k_exptl_crystal_face.index_lr‹ _exptl_crystal_face.crystal_id xstl1 _exptl_crystal_face.index_h 1 _exptl_crystal_face.index_k 0 _exptl_crystal_face.index_l 0 _exptl_crystal_face.diffr_chi 42.56 _exptl_crystal_face.diffr_kappa 30.23 _exptl_crystal_face.diffr_phi -125.56 _exptl_crystal_face.diffr_psi -0.34 _exptl_crystal_face.perp_dist 0.025Iv Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4 for the 100 face of crystal xstl1. A inclusive_groupexptl_groupev1 -_"exptl_crystal_face:exptl_crystal:1y .lab.eco JJJJJJJJJJ” Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal.no [_exptl_crystal_grow.crystal_ide _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'hanging drop' _exptl_crystal_grow.apparatus 'Linbro plates' _exptl_crystal_grow.atmosphere 'room air' _exptl_crystal_grow.pH 4.7 _exptl_crystal_grow.temp 18(3) _exptl_crystal_grow.time 'approximately 2 days'd, ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.is inclusive_groupexptl_groupy_1nti"exptl_crystal_grow:exptl_crystal:1_g._id.ityJJJJJJJJ J!JÜ Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be given in _exptl_crystal_grow_comp.details using the solutions described in EXPTL_CRYSTAL_GROW_COMP.noob#_exptl_crystal_grow_comp.id_exptl_crystal_grow_comp.crystal_id a` loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide ; 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide' 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide' 1 4 2 'Na Acetate' '0.053 ml' '100 mM' ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ha inclusive_groupexptl_grouppe1o t'exptl_crystal_grow_comp:exptl_crystal:1t.. #J$J%J&J'J(J)J*J+J,JÇ Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular geometry as calculated from the contents of the ATOM, CELL and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they provide a check on the correctness of both sets of data and enable the most important geometric data to be identified for publication by setting the appropriate publication flag.nok._geom.entry_ide  inclusive_groupgeom_group 1lin geom:entry:1.tai.SE_.J/J0J1J2J3J4J5J» Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. no m_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3_geom_angle.site_symmetry_1_geom_angle.site_symmetry_2_geom_angle.site_symmetry_3ù loop_ _geom_angle.atom_site_id_1 _geom_angle.atom_site_id_2 _geom_angle.atom_site_id_3 _geom_angle.value _geom_angle.value_esd _geom_angle.site_symmetry_1 _geom_angle.site_symmetry_2 _geom_angle.site_symmetry_3 _geom_angle.publ_flag C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes C2 C3 H3 107 1 1_555 1_555 1_555 no N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - -xptx Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupgeom_groupxpt123 geom_angle:atom_site:1geom_angle:atom_site:2geom_angle:atom_site:3fr...;...e7J8J9J:J;JJ?J@J» Data items in the GEOM_BOND category record details about the bond lengths as calculated from the contents of the ATOM, CELL and SYMMETRY data. noTA_geom_bond.atom_site_id_1_geom_bond.atom_site_id_2_geom_bond.site_symmetry_1_geom_bond.site_symmetry_2suq loop_ _geom_bond.atom_site_id_1 _geom_bond.atom_site_id_2 _geom_bond.dist _geom_bond.dist_esd _geom_bond.site_symmetry_1 _geom_bond.site_symmetry_2 _geom_bond.publ_flag O1 C2 1.342 0.004 1_555 1_555 yes O1 C5 1.439 0.003 1_555 1_555 yes C2 C3 1.512 0.004 1_555 1_555 yes C2 O21 1.199 0.004 1_555 1_555 yes C3 N4 1.465 0.003 1_555 1_555 yes C3 C31 1.537 0.004 1_555 1_555 yes C3 H3 1.00 0.03 1_555 1_555 no N4 C5 1.472 0.003 1_555 1_555 yes # - - - - data truncated for brevity - - - -02 x Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupgeom_group_ex12zegeom_bond:atom_site:1geom_bond:atom_site:2 ..ex..zeBJCJDJEJFJGJHJIJJJKJ Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the contents of the ATOM, CELL and SYMMETRY data.b(noTH_geom_contact.atom_site_id_1_geom_contact.atom_site_id_2_geom_contact.site_symmetry_1_geom_contact.site_symmetry_2ty5 loop_ _geom_contact.atom_site_id_1 _geom_contact.atom_site_id_2 _geom_contact.dist _geom_contact.dist_esd _geom_contact.site_symmetry_1 _geom_contact.site_symmetry_2 _geom_contact.publ_flag O(1) O(2) 2.735 0.003 . . yes H(O1) O(2) 1.82 . . . no… Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. inclusive_groupgeom_group 12tlgeom_contact:atom_site:1geom_contact:atom_site:2.. .._fMJNJOJPJQJRJSJTJUJVJº Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data.nole_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H_geom_hbond.site_symmetry_A_geom_hbond.site_symmetry_D_geom_hbond.site_symmetry_He} loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888 1.921 2.801 169.6 yes OW HO2 O7 0.917 1.923 2.793 153.5 yes OW HO1 N10 0.894 1.886 2.842 179.7 yes  Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].w inclusive_groupgeom_groupal_123 geom_hbond:atom_site:1geom_hbond:atom_site:2geom_hbond:atom_site:3 ...o...dXJYJZJ[J\J]J^J_J`JaJÏ Data items in the GEOM_TORSION category record details about torsion angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. The vector direction _geom_torsion.atom_site_id_2 to _geom_torsion.atom_site_id_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.ino _geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4_geom_torsion.site_symmetry_1_geom_torsion.site_symmetry_2_geom_torsion.site_symmetry_3_geom_torsion.site_symmetry_4 loop_ _geom_torsion.atom_site_id_1 _geom_torsion.atom_site_id_2 _geom_torsion.atom_site_id_3 _geom_torsion.atom_site_id_4 _geom_torsion.value _geom_torsion.site_symmetry_1 _geom_torsion.site_symmetry_2 _geom_torsion.site_symmetry_3 _geom_torsion.site_symmetry_4 _geom_torsion.publ_flag C(9) O(2) C(7) C(2) 71.8 . . . . yes C(7) O(2) C(9) C(10) -168.0 . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7 . . . . yes C(8) O(3) C(10) C(9) -69.7 . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5 . . . . no O(1) C(1) C(2) C(7) -0.6 . . . . nouc„ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. inclusive_groupgeom_groupmM 1234geom_torsion:atom_site:1geom_torsion:atom_site:2geom_torsion:atom_site:3geom_torsion:atom_site:4........cJdJeJfJgJhJiJjJkJlJ‰ Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a data block submitted for publication. The creator of a data block will not normally specify these data. The data names are not defined in the dictionary because they are for journal use only. nory_journal.entry_iddan¾ _journal.entry_id 'TOZ' _journal.date_recd_electronic 1991-04-15 _journal.date_from_coeditor 1991-04-18 _journal.date_accepted 1991-04-18 _journal.date_printers_first 1991-08-07 _journal.date_proofs_out 1991-08-07 _journal.coeditor_code HL0007 _journal.techeditor_code C910963 _journal.coden_ASTM ACSCEE _journal.name_full 'Acta Crystallographica Section C' _journal.year 1991 _journal.volume 47 _journal.issue NOV91 _journal.page_first 2276 _journal.page_last 2277 oŠ Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277].it inclusive_groupiucr_groupm_a1_syjournal:entry:1e._3. nJoJpJqJrJsJtJuJvJwJé Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a data block will not normally specify these data items._55no1__journal_index.type_journal_index.term5 : loop_ _journal_index.type _journal_index.term _journal_index.subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . 1y Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069].kwi inclusive_groupiucr_groupt. yJzJ{J|J}J~J# Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories. nod _phasing.methodr8 loop_ _phasing.method 'mir' 'averaging'& Example 1 - hypothetical example..a inclusive_groupphasing_group€JJ‚JƒJ„J…JÞ Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved. 1no5 _phasing_MAD.entry_id003( _phasing_MAD.entry_id 'NCAD'k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].  inclusive_groupphasing_group1 C3phasing_MAD:entry:1 . .5 ‡JˆJ‰JŠJ‹JŒJJŽJJJ½ Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases.no_phasing_MAD_clust.expt_id_phasing_MAD_clust.id¶ loop_ _phasing_MAD_clust.id _phasing_MAD_clust.expt_id _phasing_MAD_clust.number_set '4 wavelength' 1 4 '5 wavelength' 1 5 '5 wavelength' 2 5mik Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. inclusive_groupphasing_group1tac$phasing_MAD_clust:phasing_MAD_expt:1.nta.ymm’J“J”J•J–J—J˜J™JšJ›J Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases.anoas_phasing_MAD_expt.idS loop_ _phasing_MAD_expt.id _phasing_MAD_expt.number_clust _phasing_MAD_expt.R_normal_all _phasing_MAD_expt.R_normal_anom_scat _phasing_MAD_expt.delta_delta_phi _phasing_MAD_expt.delta_phi_sigma _phasing_MAD_expt.mean_fom 1 2 0.063 0.451 58.5 20.3 0.88 2 1 0.051 0.419 36.8 18.2 0.93ck Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].  inclusive_groupphasing_groupJžJŸJ J¡J¢J× Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution.dno_i_phasing_MAD_ratio.clust_id_phasing_MAD_ratio.expt_id_phasing_MAD_ratio.wavelength_1_phasing_MAD_ratio.wavelength_2  loop_ _phasing_MAD_ratio.expt_id _phasing_MAD_ratio.clust_id _phasing_MAD_ratio.wavelength_1 _phasing_MAD_ratio.wavelength_2 _phasing_MAD_ratio.d_res_low _phasing_MAD_ratio.d_res_high _phasing_MAD_ratio.ratio_two_wl _phasing_MAD_ratio.ratio_one_wl _phasing_MAD_ratio.ratio_one_wl_centric 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . . 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . . 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . . 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . . 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . . 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . . 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . . 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . . 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . . 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . . 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . . 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . . 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . . 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . . 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . . 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . . 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . . 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . . 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . . 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . . 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . . 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . . 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . . 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . . 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . . 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . . 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . . 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . . 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . . 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . . 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . . 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . . 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . . 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . . 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . . 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . . 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . . 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . . 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . . 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . . 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . . 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . . 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].  inclusive_groupphasing_group1234%$##phasing_MAD_ratio:phasing_MAD_clust:1phasing_MAD_ratio:phasing_MAD_expt:2phasing_MAD_ratio:phasing_MAD_set:3phasing_MAD_ratio:phasing_MAD_set:4N........¤J¥J¦J§J¨J©JªJ«J¬J­J¦ Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment.no _phasing_MAD_set.expt_id_phasing_MAD_set.clust_id_phasing_MAD_set.set_id_phasing_MAD_set.wavelengtht( loop_ _phasing_MAD_set.expt_id _phasing_MAD_set.clust_id _phasing_MAD_set.set_id _phasing_MAD_set.wavelength _phasing_MAD_set.wavelength_details _phasing_MAD_set.d_res_low _phasing_MAD_set.d_res_high _phasing_MAD_set.f_prime _phasing_MAD_set.f_double_prime 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00 -12.48 3.80 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00 -31.22 17.20 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00 -13.97 29.17 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00 -6.67 17.34 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00 -28.33 14.84 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00 -21.50 30.23 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00 -10.71 20.35 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00 -14.45 11.84 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00 -9.03 9.01 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90 -21.10 4.08 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90 -34.72 7.92 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90 -24.87 10.30 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90 -17.43 9.62 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90 -13.26 8.40k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].n inclusive_groupphasing_group123 #"phasing_MAD_set:phasing_MAD_clust:1phasing_MAD_set:phasing_MAD_expt:2phasing_MAD_set:phasing_set:338... ...'¯J°J±J²J³J´JµJ¶J·J¸Jú Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). no4 _phasing_MIR.entry_id00 S _phasing_MIR.method ; Standard phase refinement (Blow & Crick, 1959) ; n Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]..  inclusive_groupphasing_group1.00phasing_MIR:entry:14.th'..38ºJ»J¼J½J¾J¿JÀJÁJÂJÃJ) Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via _phasing_MIR_der.der_set_id and _phasing_MIR_der.native_set_id. nove_phasing_MIR_der.id e loop_ _phasing_MIR_der.id _phasing_MIR_der.number_of_sites _phasing_MIR_der.details KAu(CN)2 3 'major site interpreted in difference Patterson' K2HgI4 6 'sites found in cross-difference Fourier' K3IrCl6 2 'sites found in cross-difference Fourier' All 11 'data for all three derivatives combined'ngtn Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738].'5 inclusive_groupphasing_group12. phasing_MIR_der:phasing_set:1phasing_MIR_der:phasing_set:21 .. 1..4.ÅJÆJÇJÈJÉJÊJËJÌJÍJÎJ{ Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness.0no84_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_k_phasing_MIR_der_refln.index_l_phasing_MIR_der_refln.der_id_phasing_MIR_der_refln.set_idh _phasing_MIR_der_refln.index_h 6 _phasing_MIR_der_refln.index_k 1 _phasing_MIR_der_refln.index_l 25 _phasing_MIR_der_refln.der_id HGPT1 _phasing_MIR_der_refln.set_id 'NS1-96' _phasing_MIR_der_refln.F_calc_au 106.66 _phasing_MIR_der_refln.F_meas_au 204.67 _phasing_MIR_der_refln.F_meas_sigma 6.21 _phasing_MIR_der_refln.HL_A_iso -3.15 _phasing_MIR_der_refln.HL_B_iso -0.76 _phasing_MIR_der_refln.HL_C_iso 0.65 _phasing_MIR_der_refln.HL_D_iso 0.23 _phasing_MIR_der_refln.phase_calc 194.48} Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1.0.0 inclusive_groupphasing_group120 '#phasing_MIR_der_refln:phasing_MIR_der:1phasing_MIR_der_refln:phasing_set:2 ..h'.. ÐJÑJÒJÓJÔJÕJÖJ×JØJÙJ` Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.)no_e !_phasing_MIR_der_shell.der_id_phasing_MIR_der_shell.d_res_low_phasing_MIR_der_shell.d_res_high loop_ _phasing_MIR_der_shell.der_id _phasing_MIR_der_shell.d_res_low _phasing_MIR_der_shell.d_res_high _phasing_MIR_der_shell.ha_ampl _phasing_MIR_der_shell.loc KAu(CN)2 15.0 8.3 54 26 KAu(CN)2 8.3 6.4 54 20 KAu(CN)2 6.4 5.2 50 20 KAu(CN)2 5.2 4.4 44 23 KAu(CN)2 4.4 3.8 39 23 KAu(CN)2 3.8 3.4 33 21 KAu(CN)2 3.4 3.0 28 17 KAu(CN)2 15.0 3.0 38 21 K2HgI4 15.0 8.3 149 87 K2HgI4 8.3 6.4 121 73 K2HgI4 6.4 5.2 95 61 K2HgI4 5.2 4.4 80 60 K2HgI4 4.4 3.8 73 63 K2HgI4 3.8 3.4 68 57 K2HgI4 3.4 3.0 63 46 K2HgI4 15.0 3.0 79 58 K3IrCl6 15.0 8.3 33 27 K3IrCl6 8.3 6.4 40 23 K3IrCl6 6.4 5.2 31 22 K3IrCl6 5.2 4.4 27 23 K3IrCl6 4.4 3.8 22 23 K3IrCl6 3.8 3.4 19 20 K3IrCl6 3.4 3.0 16 20 K3IrCl6 15.0 3.0 23 21 ± Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit.e 1 inclusive_groupphasing_group1 'phasing_MIR_der_shell:phasing_MIR_der:14.'5 .h' ÛJÜJÝJÞJßJàJáJâJãJäJ> Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_site.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) 0noe'_phasing_MIR_der_site.der_id_phasing_MIR_der_site.ido loop_ _phasing_MIR_der_site.der_id _phasing_MIR_der_site.id _phasing_MIR_der_site.atom_type_symbol _phasing_MIR_der_site.occupancy _phasing_MIR_der_site.fract_x _phasing_MIR_der_site.fract_y _phasing_MIR_der_site.fract_z _phasing_MIR_der_site.B_iso KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0 KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9 KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7 K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7 K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7 K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2 K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7 K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4 K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9 K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8 K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9 ¶ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional.  inclusive_groupphasing_group12ou &phasing_MIR_der_site:atom_type:1phasing_MIR_der_site:phasing_MIR_der:2gl.. ..soæJçJèJéJêJëJìJíJîJïJà Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution. no. _phasing_MIR_shell.d_res_low_phasing_MIR_shell.d_res_highupp< loop_ _phasing_MIR_shell.d_res_low _phasing_MIR_shell.d_res_high _phasing_MIR_shell.reflns _phasing_MIR_shell.FOM 15.0 8.3 80 0.69 8.3 6.4 184 0.73 6.4 5.2 288 0.72 5.2 4.4 406 0.65 4.4 3.8 554 0.54 3.8 3.4 730 0.53 3.4 3.0 939 0.50± Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit.e s inclusive_groupphasing_groupñJòJóJôJõJöJ  Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved.IR_not__phasing_averaging.entry_iddB _phasing_averaging.entry_id 'EXAMHYPO' _phasing_averaging.method ; Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle. ; _phasing_averaging.details ; The position of the threefold axis was redetermined every five cycles. ; f& Example 1 - hypothetical example.  inclusive_groupphasing_group1phasing_averaging:entry:1ape.tti.J. øJùJúJûJüJýJþJÿJKKü Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases.noR__phasing_isomorphous.entry_id # _phasing_isomorphous.parent 'PDB entry 5HVP' _phasing_isomorphous.details ; The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed. ;p‚ Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV.HA inclusive_groupphasing_group1siophasing_isomorphous:entry:1 . .t nKKKKKK K K K KV Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block.ofnoS1_phasing_set.idvÌ _phasing_set.id 'NS1-96' _phasing_set.cell_angle_alpha 90.0 _phasing_set.cell_angle_beta 90.0 _phasing_set.cell_angle_gamma 90.0 _phasing_set.cell_length_a 38.63 _phasing_set.cell_length_b 38.63 _phasing_set.cell_length_c 82.88 _phasing_set.radiation_wavelength 1.5145 _phasing_set.detector_type 'image plate' _phasing_set.detector_specific 'RXII'd Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. inclusive_groupphasing_groupKKKKKKf Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; _phasing_set_refln.set_id indicates the data set to which a given record corresponds.lonosi_phasing_set_refln.index_h_phasing_set_refln.index_k_phasing_set_refln.index_l_phasing_set_refln.set_id  _phasing_set_refln.set_id 'NS1-96' _phasing_set_refln.index_h 15 _phasing_set_refln.index_k 15 _phasing_set_refln.index_l 32 _phasing_set_refln.F_meas_au 181.79 _phasing_set_refln.F_meas_sigma_au 3.727 Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1.  inclusive_groupphasing_group1I4 phasing_set_refln:phasing_set:15. 79. KKKKKKKKKKKs Data items in the PUBL category are used when submitting a manuscript for publication. no _publ.entry_id 6 _publ.section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one ; _publ.section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; _publ.section_title ; Hemiasterlin methyl ester ; _publ.section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ;tex“ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527].  inclusive_groupiucr_group_MI1e.a publ:entry:1.MIR..oc K!K"K#K$K%K&K'K(K)KŒ Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication.no0._publ_author.name25.ø loop_ _publ_author.name _publ_author.address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ;x Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupiucr_group 0.+K,K-K.K/K0Kä Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.nost_publ_body.element_publ_body.labella¶Q loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.format _publ_body.contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ;yv€ Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407].en inclusive_groupiucr_groupJ2K3K4K5K6K7K Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software.sonont_publ_manuscript_incl.entry_idouï _publ_manuscript_incl.entry_id 'EXAMHYPO' _publ_manuscript_incl.extra_item '_atom_site.symmetry_multiplicity' _publ_manuscript_incl.extra_info 'to emphasise special sites' _publ_manuscript_incl.extra_defn yes & Example 1 - hypothetical example.as inclusive_groupiucr_groupeco1he publ_manuscript_incl:entry:1.B e..HA9K:K;KK?K@KAKBKx Data items in the REFINE category record details about the structure-refinement parameters.no i_refine.entry_id!ž _refine.entry_id '5HVP' _refine.ls_number_reflns_obs 12901 _refine.ls_number_restraints 6609 _refine.ls_number_parameters 7032 _refine.ls_R_factor_obs 0.176 _refine.ls_weighting_scheme calc _refine.ls_weighting_details ; Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement ; _refine.details sfls:_F_calc_weight_full_matrix _refine.ls_structure_factor_coef F _refine.ls_matrix_type full _refine.ls_weighting_scheme calc _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine.ls_hydrogen_treatment 'refxyz except H332B noref' _refine.ls_extinction_method Zachariasen _refine.ls_extinction_coef 3514 _refine.ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine.ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine.ls_abs_structure_Flack 0 _refine.ls_number_reflns_obs 1408 _refine.ls_number_parameters 272 _refine.ls_number_restraints 0 _refine.ls_number_constraints 0 _refine.ls_R_factor_all .038 _refine.ls_R_factor_obs .034 _refine.ls_wR_factor_all .044 _refine.ls_wR_factor_obs .042 _refine.ls_goodness_of_fit_all 1.462 _refine.ls_goodness_of_fit_obs 1.515 _refine.ls_shift_over_esd_max .535 _refine.ls_shift_over_esd_mean .044 _refine.diff_density_min -.108 _refine.diff_density_max .131o‚y Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].p inclusive_grouprefine_grouph1_rerefine:entry:1NS. _p.t_rDKEKFKGKHKIKJKKKLKMKº Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement.ecnohe_refine_B_iso.classe’ loop_ _refine_B_iso.class _refine_B_iso.treatment 'protein' isotropic 'solvent' isotropic 'inhibitor' isotropic‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.bm inclusive_grouprefine_grouppOKPKQKRKSKTK> Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names.leno a_refine_analyze.entry_id› loop_ _refine_analyze.entry_id _refine_analyze.Luzzati_coordinate_error_obs _refine_analyze.Luzzati_d_res_low_obs 5HVP 0.056 2.51r‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.C  inclusive_grouprefine_groupl12-mrefine_analyze:entry:1py. .anaVKWKXKYKZK[K\K]K^K_K´ Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement.noCo_refine_funct_minimized.typeq loop_ _refine_funct_minimized.type _refine_funct_minimized.number_terms _refine_funct_minimized.residual 'sum(W*Delta(Amplitude)^2' 3009 1621.3 'sum(W*Delta(Plane+Rigid)^2' 85 56.68 'sum(W*Delta(Distance)^2' 1219 163.59 'sum(W*Delta(U-tempfactors)^2' 1192 69.338pub^ Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd.th inclusive_grouprefine_groupeaKbKcKdKeKfKô Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics.no _refine_hist.cycle_id wiï _refine_hist.cycle_id C134 _refine_hist.d_res_high 1.85 _refine_hist.d_res_low 20.0 _refine_hist.number_atoms_solvent 217 _refine_hist.number_atoms_total 808 _refine_hist.number_reflns_all 6174 _refine_hist.number_reflns_obs 4886 _refine_hist.number_reflns_R_free 476 _refine_hist.number_reflns_R_work 4410 _refine_hist.R_factor_all .265 _refine_hist.R_factor_obs .195 _refine_hist.R_factor_R_free .274 _refine_hist.R_factor_R_work .160 _refine_hist.details ; Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules. ;ap Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. inclusive_grouprefine_groupfhKiKjKkKlKmKà Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately.tnoel_refine_ls_class.code .  loop_ _refine_ls_class.R_factor_gt _refine_ls_class.code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2'odv Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263].pe inclusive_grouprefine_group oKpKqKrKsKtKÈ Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement.no_refine_ls_restr.typein # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal_target _refine_ls_restr.dev_ideal _refine_ls_restr.number _refine_ls_restr.criterion _refine_ls_restr.rejects 'bond_d' 0.020 0.018 1654 '> 2\s' 22 'angle_d' 0.030 0.038 2246 '> 2\s' 139 'planar_d' 0.040 0.043 498 '> 2\s' 21 'planar' 0.020 0.015 270 '> 2\s' 1 'chiral' 0.150 0.177 278 '> 2\s' 2 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0 'planar_tor' 3.0 2.6 203 '> 2\s' 9 'staggered_tor' 15.0 17.4 298 '> 2\s' 31 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1I‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.re inclusive_grouprefine_groupVvKwKxKyKzK{Kè Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains.no _refine_ls_restr_ncs.dom_idFô _refine_ls_restr_ncs.dom_id d2 _refine_ls_restr_ncs.weight_position 300.0 _refine_ls_restr_ncs.weight_B_iso 2.0 _refine_ls_restr_ncs.rms_dev_position 0.09 _refine_ls_restr_ncs.rms_dev_B_iso 0.16 _refine_ls_restr_ncs.ncs_model_details ; NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \%A^2^) and isotropic B weight coefficient given in \%A^2^. ;a Example 1 - based on laboratory records for the collagen-like peptide, HYP-.g f inclusive_grouprefine_group_}K~KK€KK‚K› Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement.ano _refine_ls_restr_type.typeac¥ loop_ _refine_ls_restr.type _refine_ls_restr.number _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target 'RESTRAIN_Distances < 2.12' 509 0.005 0.022 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037 'RESTRAIN_Distances > 2.625' 39 0.034 0.043 'RESTRAIN_Peptide Planes' 59 0.002 0.010 'RESTRAIN_Ring and other planes' 26 0.014 0.010 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 212 0.106 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 288 0.101 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 6 0.077 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 10 0.114 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 215 0.119 . 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 461 0.106 . loop_ _refine_ls_restr_type.type _refine_ls_restr_type.distance_cutoff_low _refine_ls_restr_type.distance_cutoff_high 'RESTRAIN_Distances < 2.12' . 2.12 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625 'RESTRAIN_Distances > 2.625' 2.625 . 'RESTRAIN_Peptide Planes' . . 'RESTRAIN_Ring and other planes' . . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 1.2 1.4 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 1.4 1.6 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 1.8 2.0 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 2.0 2.2 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 2.2 2.4 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 2.4 .^ Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd.Da inclusive_grouprefine_groupc1eco&refine_ls_restr_type:refine_ls_restr:1 t.he .min„K…K†K‡KˆK‰KŠK‹KŒKK¾ Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution. no _refine_ls_shell.d_res_low_refine_ls_shell.d_res_high6.6y loop_ _refine_ls_shell.d_res_low _refine_ls_shell.d_res_high _refine_ls_shell.number_reflns_obs _refine_ls_shell.R_factor_obs 8.00 4.51 1226 0.196 4.51 3.48 1679 0.146 3.48 2.94 2014 0.160 2.94 2.59 2147 0.182 2.59 2.34 2127 0.193 2.34 2.15 2061 0.203 2.15 2.00 1647 0.188ate‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.o  inclusive_grouprefine_group KK‘K’K“K”K’ Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement.y no _refine_occupancy.classe# loop_ _refine_occupancy.class _refine_occupancy.treatment _refine_occupancy.value _refine_occupancy.details 'protein' fix 1.00 . 'solvent' fix 1.00 . 'inhibitor orientation 1' fix 0.65 . 'inhibitor orientation 2' fix 0.35 ; The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. ; ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.Ad inclusive_grouprefine_groupo–K—K˜K™KšK›K Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.tionopa_refln.index_h_refln.index_k_refln.index_l loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_squared_calc _refln.F_squared_meas _refln.F_squared_sigma _refln.status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o pa‡ Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354].. inclusive_grouprefln_grouprg123e#refln:diffrn_radiation_wavelength:1refln:exptl_crystal:2refln:reflns_scale:3...d... KžKŸK K¡K¢K£K¤K¥K¦KÅ Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group.d' no _refln_sys_abs.index_h_refln_sys_abs.index_k_refln_sys_abs.index_l 3 loop_ _refln_sys_abs.index_h _refln_sys_abs.index_k _refln_sys_abs.index_l _refln_sys_abs.I _refln_sys_abs.sigmaI _refln_sys_abs.I_over_sigmaI 0 3 0 28.32 22.95 1.23 0 5 0 14.11 16.38 0.86 0 7 0 114.81 20.22 5.67 0 9 0 32.99 24.51 1.35u& Example 1 - hypothetical example. inclusive_grouprefln_group¨K©KªK«K¬K­Kž Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.e nonc_reflns.entry_id‰â _reflns.entry_id '5HVP' _reflns.data_reduction_method ; Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit. ; _reflns.data_reduction_details ; Merging and scaling based on only those reflections with I > \s(I). ; _reflns.d_resolution_high 2.00 _reflns.d_resolution_low 8.00 _reflns.limit_h_max 22 _reflns.limit_h_min 0 _reflns.limit_k_max 46 _reflns.limit_k_min 0 _reflns.limit_l_max 57 _reflns.limit_l_min 0 _reflns.number_obs 7228 _reflns.observed_criterion '> 1 \s(I)' _reflns.details none _reflns.limit_h_min 0 _reflns.limit_h_max 6 _reflns.limit_k_min 0 _reflns.limit_k_max 17 _reflns.limit_l_min 0 _reflns.limit_l_max 22 _reflns.number_all 1592 _reflns.number_obs 1408 _reflns.observed_criterion F_>_6.0_\s(F) _reflns.d_resolution_high 0.8733 _reflns.d_resolution_low 11.9202 ‚y Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].0 inclusive_grouprefln_groupat1st reflns:entry:1 . . ¯K°K±K²K³K´KµK¶K·K¸K¼ Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class.noST_reflns_class.codeomŸ loop_ _reflns_class.number_gt _reflns_class.code 584 'Main' 226 'Sat1' 50 'Sat2'_ Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. 2 inclusive_grouprefln_group5'ºK»K¼K½K¾K¿KÕ Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through _refln.scale_group_code.o anost_reflns_scale.group_codeJ _reflns_scale.group_code SG1 _reflns_scale.meas_F 4.0 1p Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. inclusive_grouprefln_group ÁKÂKÃKÄKÅKÆKÎ Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution.asnoRA_reflns_shell.d_res_high_reflns_shell.d_res_lowx loop_ _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.meanI_over_sigI_obs _reflns_shell.number_measured_obs _reflns_shell.number_unique_obs _reflns_shell.percent_possible_obs _reflns_shell.Rmerge_F_obs 31.38 3.82 69.8 9024 2540 96.8 1.98 3.82 3.03 26.1 7413 2364 95.1 3.85 3.03 2.65 10.5 5640 2123 86.2 6.37 2.65 2.41 6.4 4322 1882 76.8 8.01 2.41 2.23 4.3 3247 1714 70.4 9.86 2.23 2.10 3.1 1140 812 33.3 13.99 ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_grouprefln_group94ÈKÉKÊKËKÌKÍKÓ Data items in the SOFTWARE category record details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation. These data items allow computer programs to be referenced in more detail than data items in the COMPUTING category do.noe__software.name_software.versioniü loop_ _software.name _software.version _software.date _software.type _software.contact_author _software.contact_author_email _software.location _software.classification _software.citation_id _software.language _software.compiler_name _software.compiler_version _software.hardware _software.os _software.os_version _software.dependencies _software.mods _software.description Prolsq unknown . program 'Wayne A. Hendrickson' ? 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/' refinement ref5 Fortran 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1 'Requires that Protin be run first' optimized 'restrained least-squares refinement'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. dinclusive_groupcomputing_groupit1 tosoftware:citation:1 . .e iÏKÐKÑKÒKÓKÔKÕKÖK×KØK Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary.no_space_group.idÕ _space_group.id 1 _space_group.name_H-M_alt 'C 2/c' _space_group.IT_number 15 _space_group.name_Hall '-C 2yc' _space_group.crystal_system monoclinicoupF Example 1 - the monoclinic space group No. 15 with unique axis b.efinclusive_groupsymmetry_group _ÚKÛKÜKÝKÞKßKc Contains information about the symmetry operations of the space group.0no22_space_group_symop.id1  loop_ _space_group_symop.id _space_group_symop.operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+zpC Example 1 - The symmetry operations for the space group P21/c. inclusive_groupsymmetry_groupecoáKâKãKäKåKæK† Data items in the STRUCT category record details about the description of the crystallographic structure.n nots_struct.entry_id} _struct.entry_id '5HVP' _struct.title ; HIV-1 protease complex with acetyl-pepstatin ;onc‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ra inclusive_groupstruct_groupS1 struct:entry:1pa.inn.1-pèKéKêKëKìKíKîKïKðKñKˆ Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit.no _struct_asym.id.2 loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme' C 2 'one partially occupied position for the inhibitor' D 2 'one partially occupied position for the inhibitor' _‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_group 1 _struct_asym:entity:1. .imióKôKõKöK÷KøKùKúKûKüK Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit.in no_C_struct_biol.idt÷ loop_ _struct_biol.id _struct_biol.details 1 ; significant deviations from twofold symmetry exist in this dimeric enzyme ; 2 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit. ; 3 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ;h‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.as inclusive_groupstruct_group-þKÿKLLLLH Data items in the STRUCT_BIOL_GEN category record details about the generation of each biological unit. The STRUCT_BIOL_GEN data items provide the specifications of the components that constitute that biological unit, which may include symmetry elements.noio_struct_biol_gen.biol_id_struct_biol_gen.asym_id_struct_biol_gen.symmetrylooò loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 B 1_555 2 A 1_555 2 B 1_555 2 C 1_555 3 A 1_555 3 B 1_555 3 D 1_555.3‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_group 12.4struct_biol_gen:struct_asym:1struct_biol_gen:struct_biol:2 8..9 ..xaLLLL L L L L LL€ Data items in the STRUCT_BIOL_KEYWORDS category record keywords that describe each biological unit.no_struct_biol_keywords.biol_id_struct_biol_keywords.texttX loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'aspartyl-protease' 1 'aspartic-protease' 1 'acid-protease' 1 'aspartyl-proteinase' 1 'aspartic-proteinase' 1 'acid-proteinase' 1 'enzyme' 1 'protease' 1 'proteinase' 1 'dimer' 2 'drug-enzyme complex' 2 'inhibitor-enzyme complex' 2 'drug-protease complex' 2 'inhibitor-protease complex' 3 'drug-enzyme complex' 3 'inhibitor-enzyme complex' 3 'drug-protease complex' 3 'inhibitor-protease complex'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _ inclusive_groupstruct_groupm1sio"struct_biol_keywords:struct_biol:1 .re..n LLLLLLLLLL¶ Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure.8.noC2_struct_biol_view.biol_id_struct_biol_view.idirsœ _struct_biol_view.biol_id c1 _struct_biol_view.id 1 _struct_biol_view.rot_matrix[1][1] 0.132 _struct_biol_view.rot_matrix[1][2] 0.922 _struct_biol_view.rot_matrix[1][3] -0.363 _struct_biol_view.rot_matrix[2][1] 0.131 _struct_biol_view.rot_matrix[2][2] -0.380 _struct_biol_view.rot_matrix[2][3] -0.916 _struct_biol_view.rot_matrix[3][1] -0.982 _struct_biol_view.rot_matrix[3][2] 0.073 _struct_biol_view.rot_matrix[3][3] -0.172 _struct_biol_view.details ; This view highlights the ATAT-Netropsin interaction in the DNA-drug complex. ;© Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320].giv inclusive_groupstruct_groupe1stastruct_biol_view:struct_biol:1 .s o.ce LLLLL L!L"L#L$L Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations. no s_struct_conf.idi­ loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.details HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 . HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 . STRN1 STRN_P PRO A 1 LEU A 5 . STRN2 STRN_P CYS B 295 PHE B 299 . STRN3 STRN_P CYS A 95 PHE A 299 . STRN4 STRN_P PRO B 201 LEU B 205 . # - - - - data truncated for brevity - - - - TURN1 TURN_TY1P_P ILE A 15 GLN A 18 . TURN2 TURN_TY2_P GLY A 49 GLY A 52 . TURN3 TURN_TY1P_P ILE A 55 HIS A 69 . TURN4 TURN_TY1_P THR A 91 GLY A 94 . # - - - - data truncated for brevity - - - -p‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupstruct_group123 struct_conf:atom_site:1struct_conf:atom_site:2struct_conf:struct_conf_type:3... ...&L'L(L)L*L+L,L-L.L/Lº Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer. nour_struct_conf_type.id^ loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'author judgement' . STRN_P 'author judgement' . TURN_TY1_P 'author judgement' . TURN_TY1P_P 'author judgement' . TURN_TY2_P 'author judgement' . TURN_TY2P_P 'author judgement' . ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. ' inclusive_groupstruct_group 1L2L3L4L5L6LV Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections.no_struct_conn.id Ú loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.details C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1 negative 1_555 . C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O acceptor 1_555 . # - - - - data truncated for brevity - - - -se‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.si inclusive_groupstruct_groupt123 struct_conn:atom_site:1struct_conn:atom_site:2struct_conn:struct_conn_type:3...s...i8L9L:L;LL?L@LALº Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure.wono s_struct_conn_type.idþ loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference saltbr 'negative to positive distance > 2.5 \%A, < 3.2 \%A' . hydrog 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .y ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupstruct_groupCLDLELFLGLHLŒ Data items in the STRUCT_KEYWORDS category specify keywords that describe the chemical structure in this entry.noom_struct_keywords.entry_idituÑ loop_ _struct_keywords.entry_id _struct_keywords.text '5HVP' 'enzyme-inhibitor complex' '5HVP' 'aspartyl protease' '5HVP' 'structure-based drug design' '5HVP' 'static disorder'en.‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_group 1555struct_keywords:entry:1 .1 -. PDJLKLLLMLNLOLPLQLRLSLs Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on.enoic_struct_mon_details.entry_id inclusive_groupstruct_groupe1xttstruct_mon_details:entry:1l_.bio._stULVLWLXLYLZL[L\Lþ Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category. onoy _struct_mon_nucl.label_alt_id_struct_mon_nucl.label_asym_id_struct_mon_nucl.label_comp_id_struct_mon_nucl.label_seq_id loop_ _struct_mon_nucl.label_comp_id _struct_mon_nucl.label_seq_id _struct_mon_nucl.label_asym_id _struct_mon_nucl.label_alt_id _struct_mon_nucl.alpha _struct_mon_nucl.beta _struct_mon_nucl.gamma _struct_mon_nucl.delta _struct_mon_nucl.epsilon _struct_mon_nucl.zeta C 1 A . . . 29.9 131.9 222.1 174.2 G 2 A . 334.0 130.6 33.1 125.6 167.6 270.9 T 3 A . 258.2 178.7 101.0 114.6 216.6 259.3 # ---- abbreviated list -----ot_/ Example 1 - based on NDB structure BDL028.x inclusive_groupstruct_group.1x[1struct_mon_nucl:atom_site:1e.rix. ^L_L`LaLbLcLdLeLfLgLþ Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category.ivnouc_struct_mon_prot.label_alt_id_struct_mon_prot.label_asym_id_struct_mon_prot.label_comp_id_struct_mon_prot.label_seq_idß _struct_mon_prot.label_comp_id ARG _struct_mon_prot.label_seq_id 35 _struct_mon_prot.label_asym_id A _struct_mon_prot.label_alt_id . _struct_mon_prot.chi1 -67.9 _struct_mon_prot.chi2 -174.7 _struct_mon_prot.chi3 -67.7 _struct_mon_prot.chi4 -86.3 _struct_mon_prot.chi5 4.2 _struct_mon_prot.RSCC_all 0.90 _struct_mon_prot.RSR_all 0.18 _struct_mon_prot.mean_B_all 30.0 _struct_mon_prot.mean_B_main 25.0 _struct_mon_prot.mean_B_side 35.1 _struct_mon_prot.omega 180.1 _struct_mon_prot.phi -60.3 _struct_mon_prot.psi -46.0  Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35.S inclusive_groupstruct_groupT1 struct_mon_prot:atom_site:1 .a t.foriLjLkLlLmLnLoLpLqLrLR Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in _struct_mon_details.prot_cis.g nory!""!_struct_mon_prot_cis.label_alt_id_struct_mon_prot_cis.label_asym_id_struct_mon_prot_cis.label_comp_id_struct_mon_prot_cis.label_seq_idty loop_ _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id PRO 8 L . PRO 77 L . PRO 95 L . PRO 141 L . # ----- abbreviated -----sˆ Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. inclusive_groupstruct_group_1r jstruct_mon_prot_cis:atom_site:1r.t' .TURtLuLvLwLxLyLzL{L|L}L¦ Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain. noon_struct_ncs_dom.idofy loop_ _struct_ncs_dom.id _struct_ncs_dom.details d1 'Chains A, B, and C' d2 'Chains D, E, and F'_COa Example 1 - based on laboratory records for the collagen-like peptide, HYP-. inclusive_groupstruct_group_L€LL‚LƒL„L  Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry._conoab $%%$$%%$_struct_ncs_dom_lim.dom_id_struct_ncs_dom_lim.beg_label_alt_id_struct_ncs_dom_lim.beg_label_asym_id_struct_ncs_dom_lim.beg_label_comp_id_struct_ncs_dom_lim.beg_label_seq_id_struct_ncs_dom_lim.end_label_alt_id_struct_ncs_dom_lim.end_label_asym_id_struct_ncs_dom_lim.end_label_comp_id_struct_ncs_dom_lim.end_label_seq_id -G loop_ _struct_ncs_dom_lim.dom_id _struct_ncs_dom_lim.beg_label_alt_id _struct_ncs_dom_lim.beg_label_asym_id _struct_ncs_dom_lim.beg_label_comp_id _struct_ncs_dom_lim.beg_label_seq_id _struct_ncs_dom_lim.end_label_alt_id _struct_ncs_dom_lim.end_label_asym_id _struct_ncs_dom_lim.end_label_comp_id _struct_ncs_dom_lim.end_label_seq_id d1 . A PRO 1 . A GLY 29 d1 . B PRO 31 . B GLY 59 d1 . C PRO 61 . B GLY 89 d2 . D PRO 91 . D GLY 119 d2 . E PRO 121 . E GLY 149 d2 . F PRO 151 . F GLY 179oa Example 1 - based on laboratory records for the collagen-like peptide, HYP-..cr inclusive_groupstruct_group 123e#struct_ncs_dom_lim:atom_site:1struct_ncs_dom_lim:atom_site:2struct_ncs_dom_lim:struct_ncs_dom:3 ...'...a†L‡LˆL‰LŠL‹LŒLLŽLL[ Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description.ino_struct_ncs_ens.idwo¡ _struct_ncs_ens.id en1 _struct_ncs_ens.details ; The ensemble represents the pseudo-twofold symmetry between domains d1 and d2. ;ic a Example 1 - based on laboratory records for the collagen-like peptide, HYP-.  inclusive_groupstruct_groupV‘L’L“L”L•L–Lµ Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator.taino _struct_ncs_ens_gen.ens_id_struct_ncs_ens_gen.dom_id_1_struct_ncs_ens_gen.dom_id_2_struct_ncs_ens_gen.oper_ides. _struct_ncs_ens_gen.dom_id_1 d1 _struct_ncs_ens_gen.dom_id_2 d2 _struct_ncs_ens_gen.ens_id en1 _struct_ncs_ens_gen.oper_id ncsop1oica Example 1 - based on laboratory records for the collagen-like peptide, HYP-.n_d inclusive_groupstruct_groupt1234###$struct_ncs_ens_gen:struct_ncs_dom:1struct_ncs_ens_gen:struct_ncs_dom:2struct_ncs_ens_gen:struct_ncs_ens:3struct_ncs_ens_gen:struct_ncs_oper:4 a ........˜L™LšL›LœLLžLŸL L¡L& Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations.no_struct_ncs_oper.idiÀ _struct_ncs_oper.id ncsop1 _struct_ncs_oper.code given _struct_ncs_oper.matrix[1][1] 0.247 _struct_ncs_oper.matrix[1][2] 0.935 _struct_ncs_oper.matrix[1][3] 0.256 _struct_ncs_oper.matrix[2][1] 0.929 _struct_ncs_oper.matrix[2][2] 0.153 _struct_ncs_oper.matrix[2][3] 0.337 _struct_ncs_oper.matrix[3][1] 0.276 _struct_ncs_oper.matrix[3][2] 0.321 _struct_ncs_oper.matrix[3][3] -0.906 _struct_ncs_oper.vector[1] -8.253 _struct_ncs_oper.vector[2] -11.743 _struct_ncs_oper.vector[3] -1.782 _struct_ncs_oper.details ; Matrix and translation vector for pseudo-twofold operation. ;A Example 1 - based on laboratory records for the protein NS1.  inclusive_groupstruct_group£L¤L¥L¦L§L¨LH Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item _struct_ref.seq_align is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of _struct_ref.seq_dif is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category.no _struct_ref.idB_´ loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 . 'Genbank' '12345' 'entire' 'yes' . 2 . 2 'PDB' '1ABC' . . ; The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin ;‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.e  inclusive_groupstruct_group 12onstruct_ref:entity:1struct_ref:struct_biol:2t.. ..tiªL«L¬L­L®L¯L°L±L²L³LL Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry.no_c_struct_ref_seq.align_id[ _struct_ref_seq.align_id alg1 _struct_ref_seq.ref_id seqdb1 _struct_ref_seq.seq_align_beg 36 _struct_ref_seq.seq_align_end 288 _struct_ref_seq.db_align_beg 18 _struct_ref_seq.db_align_end 276 _struct_ref_seq.details ; The alignment contains 3 gaps larger than 2 residues ; Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276).  inclusive_groupstruct_groupg123i struct_ref_seq:entity_poly_seq:1struct_ref_seq:entity_poly_seq:2struct_ref_seq:struct_ref:3t...y... µL¶L·L¸L¹LºL»L¼L½L¾L@ Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry.no -_struct_ref_seq_dif.align_id_struct_ref_seq_dif.seq_nump) _struct_ref_seq_dif.align_id algn2 _struct_ref_seq_dif.seq_num 181 _struct_ref_seq_dif.db_mon_id GLU _struct_ref_seq_dif.mon_id PHE _struct_ref_seq_dif.details ; A point mutation was introduced in the CAP at position 181 substituting PHE for GLU. ;domA Example 1 - based on laboratory records for CAP-DNA complex.ic  inclusive_groupstruct_group1234$#struct_ref_seq_dif:chem_comp:1struct_ref_seq_dif:chem_comp:2struct_ref_seq_dif:entity_poly_seq:3struct_ref_seq_dif:struct_ref_seq:4_........ÀLÁLÂLÃLÄLÅLÆLÇLÈLÉLj Data items in the STRUCT_SHEET category record details about the beta-sheets._snodo_struct_sheet.id©Ñ _struct_sheet.id sheet_1 _struct_sheet.type 'beta-barrel' _struct_sheet.number_strands 8 _struct_sheet.details . _struct_sheet.id sheet_2 _struct_sheet.type 'five stranded, mixed-sense' _struct_sheet.number_strands 5 _struct_sheet.details 'strand_d is in two pieces' Í[ Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N inclusive_groupstruct_group ËLÌLÍLÎLÏLÐLÒ Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet.erno _struct_sheet_hbond.sheet_id_struct_sheet_hbond.range_id_1_struct_sheet_hbond.range_id_2‰ loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N sheet_1 strand_h strand_a 151 N 10 O 159 O 180 N loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 Nit$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand. inclusive_groupstruct_groupU1234567 !''struct_sheet_hbond:atom_site:1struct_sheet_hbond:atom_site:2struct_sheet_hbond:atom_site:3struct_sheet_hbond:atom_site:4struct_sheet_hbond:struct_sheet:5struct_sheet_hbond:struct_sheet_range:6struct_sheet_hbond:struct_sheet_range:7.............. ÒLÓLÔLÕLÖL×LØLÙLÚLÛLÁ Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described.no_struct_sheet_order.sheet_id_struct_sheet_order.range_id_1_struct_sheet_order.range_id_2&í loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_2 strand_a strand_b +1 anti-parallel sheet_2 strand_b strand_c +1 parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_c strand_d2 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_d2 strand_e +1 anti-parallelt$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand. inclusive_groupstruct_group123i!''struct_sheet_order:struct_sheet:1struct_sheet_order:struct_sheet_range:2struct_sheet_order:struct_sheet_range:3...t... ÝLÞLßLàLáLâLãLäLåLæLj Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range.N no _struct_sheet_range.sheet_id_struct_sheet_range.id !« loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_1 strand_a ala A 20 ala A 30 1_555 sheet_1 strand_b ala A 40 ala A 50 1_555 sheet_1 strand_c ala A 60 ala A 70 1_555 sheet_1 strand_d ala A 80 ala A 90 1_555 sheet_1 strand_e ala A 100 ala A 110 1_555 sheet_1 strand_f ala A 120 ala A 130 1_555 sheet_1 strand_g ala A 140 ala A 150 1_555 sheet_1 strand_h ala A 160 ala A 170 1_555 loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_2 strand_a ala A 10 ala A 18 1_555 sheet_2 strand_b ala A 110 ala A 119 1_555 sheet_2 strand_c ala A 30 ala A 41 1_555 sheet_2 strand_d1 ala A 50 ala A 52 1_555 sheet_2 strand_d2 ala A 90 ala A 97 1_555 sheet_2 strand_e ala A 70 ala A 80 1_555$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand.1 inclusive_groupstruct_group 123 !struct_sheet_range:atom_site:1struct_sheet_range:atom_site:2struct_sheet_range:struct_sheet:3O ... ...-èLéLêLëLìLíLîLïLðLñLƒ Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets.no!!_struct_sheet_topology.sheet_id_struct_sheet_topology.range_id_1_struct_sheet_topology.range_id_2bon5Ë loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_2 strand_a strand_c +2 anti-parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_e strand_d2 -1 anti-parallel sheet_2 strand_d2 strand_b -2 anti-parallel$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand.5 inclusive_groupstruct_group_123_$**struct_sheet_topology:struct_sheet:1struct_sheet_topology:struct_sheet_range:2struct_sheet_topology:struct_sheet_range:3... ...1óLôLõLöL÷LøLùLúLûLüL  Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites)._snot__struct_site.id_‚ loop_ _struct_site.id _struct_site.details 'P2 site C' ; residues with a contact < 3.7 \%A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C ; 'P2 site D' ; residues with a contact < 3.7 \%A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D) ;ee‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.tr inclusive_groupstruct_groupOþLÿLMMMMÇ Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites.no7 _struct_site_gen.id_struct_site_gen.site_id_ò loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.symmetry _struct_site_gen.details 1 1 VAL A 32 1_555 . 2 1 ILE A 47 1_555 . 3 1 VAL A 82 1_555 . 4 1 ILE A 84 1_555 . 5 2 VAL B 232 1_555 . 6 2 ILE B 247 1_555 . 7 2 VAL B 282 1_555 . 8 2 ILE B 284 1_555 .. ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. T inclusive_groupstruct_groupl12hestruct_site_gen:atom_site:1struct_site_gen:struct_site:2..ts..edMMMM M M M M MMq Data items in the STRUCT_SITE_KEYWORDS category record keywords describing the site.strnoor_struct_site_keywords.site_id_struct_site_keywords.text_G loop_ _struct_site_keywords.site_id _struct_site_keywords.text 'P2 site C' 'binding site' 'P2 site C' 'binding pocket' 'P2 site C' 'P2 site' 'P2 site C' 'P2 pocket' 'P2 site D' 'binding site' 'P2 site D' 'binding pocket' 'P2 site D' 'P2 site' 'P2 site D' 'P2 pocket'_‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.sh inclusive_groupstruct_groupo1e_i"struct_site_keywords:struct_site:1ru.ord. MMMMMMMMMM¦ Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site.trno1 _struct_site_view.id] _struct_site_view.id 1 _struct_site_view.rot_matrix[1][1] 0.132 _struct_site_view.rot_matrix[1][2] 0.922 _struct_site_view.rot_matrix[1][3] -0.363 _struct_site_view.rot_matrix[2][1] 0.131 _struct_site_view.rot_matrix[2][2] -0.380 _struct_site_view.rot_matrix[2][3] -0.916 _struct_site_view.rot_matrix[3][1] -0.982 _struct_site_view.rot_matrix[3][2] 0.073 _struct_site_view.rot_matrix[3][3] -0.172 _struct_site_view.details ; This view highlights the site of ATAT-Netropsin interaction. ; ¨ Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. inclusive_groupstruct_group1struct_site_view:struct_site:1t_.ge..MMMMM M!M"M#M$Mo Data items in the SYMMETRY category record details about the space-group symmetry.nnoel_symmetry.entry_idraÏ _symmetry.entry_id '5HVP' _symmetry.cell_setting orthorhombic _symmetry.Int_Tables_number 18 _symmetry.space_group_name_H-M 'P 21 21 2'b‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupsymmetry_group a10 symmetry:entry:1. A.a &M'M(M)M*M+M,M-M.M/M‚ Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. noee_symmetry_equiv.id › loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,z' 3 '1/2+x,1/2-y,-z' 4 '1/2-x,1/2+y,-z'd‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.etinclusive_groupsymmetry_group5551M2M3M4M5M6MF Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken.no_valence_param.atom_1_valence_param.atom_1_valence_valence_param.atom_2_valence_param.atom_2_valenceo loop_ _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.Ro _valence_param.B _valence_param.ref_id _valence_param.details Cu 2 O -2 1.679 0.37 a . Cu 2 O -2 1.649 0.37 j . Cu 2 N -3 1.64 0.37 m '2-coordinate N' Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref.id _valence_ref.reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'_L Example 1 - a bond-valence parameter list with accompanying references.inclusive_groupchemical_group8M9M:M;MIXcr}Œ•¤­¶ÃÎØãíø !+6@KU_it~‰“ž¨³½ÇÔÜäìôý!,5?JXbpzˆ’š¦³ÀÍÚåñþ -:EP[iw™§±¿É×áïù)7AOYgqˆ–£±»ÅÏÙãí÷ )4?IS]gq{…™£­·ÂÍØáçðöý"-8CO[gq{…™£­·ÁËÕàêõþ  (3>IR[doz…›¤­µÇÒäï "->IZev‘šª³ÃÌÛäóü  # , 7 D M X a p y … ‘ ¨ ³ ¾ Ê Ò Ú ã ë ñ ù     # + 3 ; C K T ` l x ƒ š ¦ ± · ¾ É Õ á ì ø    ( 3 ? K V b m v ~ ‰ ” › ¡ § ¯ ¹ Â Í Ø ã ê ð û    # ) / : E L W c o { ‡ ’ ™ ¥ ° » Ç Ò Ý ã ì õ þ     ' 3 > J U ^ g n u € Œ —   ¨ ° ¶ ½ È Î Ô Ü æ ï ÷ ý !'-5;FOXajqx†˜¤¯»ÆÑÜçòþ %0;FQ\gx‘¡²»ËÛæñÿ #1@O[fq|‡’¨³¼ÅÎÙäíø $0;FOZcny„–¡¬ºÅÎÜçðû'0;FOZep{†‘œ§²½ÈÑÚäîôú %-5=EMU]emu}…•¥­µ½ÅËÑÙßçïöü %+19AIRajx†•›¤²ÀÎÖáêñû$/:ENYdoz…›¤®¸ÂÌÖàêôÿ)4?JU`kvŒ˜¤¯»ÆÑÜçòþ  *4>HR`itŠ• ¬¸ÃÏÕàëö '2=GQ]iwƒ‘œ§²½ÆÏØáêóþ !+5?IS]gq{†“ «·ÃÎÙäðú#.<GR\hs~‰”ŸªµÁÌ×äêòù "-8CNYdlw‡“›£«³»ÃÎ×âëöþ $,4:BJRX`hny‰‘™¡«´¿ÈÔßêõ '/:ER_lr}Œ•¥µÂÉ×çðø ".:FQ[eoy„𦮶ÁÉÑÙãïø#+3>FNV^foz†’žª¶ÂÎÚæòþ  ( 7 C O [ g s  ‹ — £ ¯ » Ç Ò Ý è ó ÿ !!$!-!9!E!Q!]!i!u!!!œ!«!·!Ã!Ï!Û!ç!ó!ÿ! ""!"0"9"D"P"\"e"q"}"‰"•"¡"­"¹"Å"Ô"ã"ï"û"###+#7#C#N#Y#h#q#|#ˆ#”#£#¬#¸#Ä#Ð#Ü#è#ô#$ $$$$0$<$K$Z$i$u$$$™$¥$±$½$É$Õ$á$í$ù$%%%)%2%A%J%Y%b%m%y%…%‘%%©%µ%Á%Í%Ù%å%ñ%ý% &&!&-&9&E&Q&`&o&~&&™&¥&±&½&É&Õ&á&í&ù&''')'5'A'M'X'c'n'y'„''œ'¨'´'Á'Ê'Ó'Ü'å'î'÷'( ((($(-(6(?(H(Q(Z(c(l(u(~(‰(’(›(¤(­(¶(¿(È(Ñ(Ú(ã(ì(õ(þ()))")+)4)=)E)K)V)\)g)n)t)z)€)†)Ž)–))£)©)´)º)À)Ë)Ñ)×)Ý)è)ó)þ)* ***!*,*3*;*F*Q*\*h*t*z*…*‹*–*¡*¬*·*Â*Í*Ø*á*ê*õ*û*+++ +++6+A+L+T+]+f+p+z+ƒ+Œ+’+˜+ž+¤+¯+·+¿+Ç+Î+Ù+á+é+ò+û+,,,,$,,,4,>,G,S,^,j,u,,Œ,—,¢,ª,µ,¿,Ê,Ô,ß,é,ï,ø,---&-.-9-D-L-T-]-f-n-t-|-„--—-¢-¨-³-¹-Á-Ì-Ô-Ú-æ-ò-þ- ...'./.8.@.I.R.\.f.o.x.€.ˆ..›.¦.±.¼.Ç.Ò.Ý.æ.ñ.ü.///#/,/5/>/G/P/Y/b/k/t/}/†//˜/¡/ª/³/¾/É/Ô/ß/ê/ó/þ/ 000(030>0I0P0W0^0f0n0v0~0†0Ž0—0 0©0¶0¿0Ì0Õ0â0ë0ö01 111$1.1;1H1U1c1k1y11Š1–1¢1°1¸1Ã1Î1Ü1ä1ñ1ÿ1222(232>2F2N2V2a2l2r2x2~2„22š2¥2°2½2Ê2×2ä2ï2ù2333(333;3C3L3U3^3g3p3y33…3‹3“3›3£3ª3±3¸3¿3Æ3Í3Ó3Ú3à3ì3ø3444$4*40464A4L4U4^4f4n4v4~4„44–4ž4¦4®4¶4¾4Æ4Î4Ù4ä4ï4ú4555(50585@5H5P5Y5_5e5k5t5}5ƒ5‰5’5›5¦5°5¸5Â5Ì5Ö5ß5è5ð5ø566666 6*646>6H6P6X6`6j6v66‹6”6 6©6µ6¾6Ê6Ó6à6ê6ö6ÿ6 777&747@7H7U7`7k7v77ˆ7‘77§7±7½7Ë7×7â7í7ø7888(838>8I8U8\8g8o8w88‹8—8Ÿ8§8°8»8Ä8Í8Ö8ß8è8ñ8ü8999'9/979?9G9O9W9d9o9z9…99›9§9³9¾9É9Ô9ß9ë9ö9: ::$:/:::G:R:^:j:s:~:‡:’::¦:³:¼:Ç:Ð:Ý:æ:ñ:þ: ;;;$;,;4;<;D;L;T;\;d;l;t;|;„;Œ;”;œ;©;¶;¿;Ì;Ù;ä;ñ;ú;< << <)<1<8<C<N<V<^<i<q<|<„<Œ<“<š<¡<¨<¯<¶<½<Ä<Ë<×<ã<ï<û<===#=/=;=G=S=_=j=p=x==‡=’=š= =¬=¸=Ä=Ð=Ü=è=ô=> >>>'>3>?>K>W>c>o>{>†>Ž>–>ž>§>­>¸>À>È>Ð>Û>ä>ë>ñ>÷>ý>? ????"?.?:?F?M?T?[?b?j?q?x?„??œ?§?­?³?¹?¿?Æ?Í?Ô?Û?â?é?ð?÷?þ?@ @@@@%@+@1@7@C@O@[@b@i@p@w@~@†@’@ž@ª@µ@»@Á@Ç@Î@Õ@Ü@è@ô@A AA$A/A7A>AJAVAbAnAzA†A‘AœA¨A´AÀAÌAØAäAïA÷AþABBB'B2B:BBBIBPBWB^BeBlBsBzBBˆBB–BB¨B°B¸B¾BÉBÐBØBàBçBíBóBùBCCC%C0C6CACLCRCYC_CgCsCC‹C–C¢C®CºCÅCÑCÝCéCôCD DD#D.D9DDDJDUD`DhDsDD‹D—D£D¯DºDÆDÒDÞDêDöDEEEEE*E5E=EHENEUEaEmEyE…EE“EŸE«E·EÃEÎEÙEáEìEôEüEF FFF F'F.F5FGEGPGWG^GeGlGsGzGGŒG—GžG©G´G¿GÊGÕGàGéGôGÿG HHH%H0H9HBHKHTH]HfHqH|H‡H’H™H¤H¯HºHÃHÊHÑHÚHáHèHóHøHI II I+I6IAIHISI\IcIjIuI€I‹I’II¦I±I¼IÇIÒIÝIèIïIúIJ JJ"J-J6JAJLJWJbJmJxJJ†J‘JœJ£J®J¹JÄJÏJÚJåJðJ÷JK KKK*K1K8KCKNKUK`KgKnKuK|KƒKŽK•KœK§K®K¹KÀKÇKÎKÙKàKçKòKýKLLL%L0L7LBLILTL]LhLsL~L…LL—L¢L©L´L¿LÊLÑLÜLçLòLýLMMM%M0M7M>MCM mmcif_std.diclis2.0.11esL This data block holds the mmCIF data dictionary, standard definitions.{0.1.10.1.20.1.30.1.40.1.50.1.60.1.70.1.80.1.90.1.100.1.110.1.120.1.130.1.140.1.150.1.160.1.171.1.180.2.10.2.20.2.30.2.40.2.50.2.60.2.70.2.80.3.10.3.20.3.30.3.40.3.50.3.60.3.70.3.80.3.90.3.100.3.110.3.120.3.130.3.140.4.10.4.20.4.30.5.10.5.20.5.30.5.40.5.50.6.10.6.20.6.30.6.40.6.50.6.60.6.70.6.80.6.90.6.100.6.110.6.120.6.130.6.140.7.10.7.20.7.30.7.40.7.50.7.60.7.70.7.80.7.90.7.100.7.110.7.120.7.130.7.140.7.150.7.160.7.170.7.180.7.190.7.200.7.210.7.220.7.230.7.240.7.250.7.260.7.270.7.280.7.290.7.300.7.310.7.320.7.330.7.340.8.00.8.010.8.020.8.030.8.040.8.050.8.060.8.070.8.080.8.090.8.100.8.110.8.120.9.00.9.011.0.002.0.012.0.022.0.032.0.042.0.052.0.062.0.072.0.082.0.092.0.102.0.11{ 1993-02-111993-02-111993-02-111993-02-111993-03-241993-03-241993-03-241993-03-251993-03-261993-03-281993-04-031993-04-061993-04-071993-04-071993-05-091993-05-101993-05-111993-05-121993-05-131993-05-181993-05-191993-05-201993-05-201993-06-021993-08-011993-08-031993-08-081993-08-111993-08-121993-09-011993-09-081993-10-101993-11-161993-11-301993-12-021993-12-151993-12-221993-12-231994-01-131994-01-261994-02-041994-02-251994-03-281994-10-101994-11-091994-11-131994-11-141994-11-151994-11-211994-11-281994-11-301994-12-011994-12-021994-12-061994-12-071994-12-081994-12-091994-12-131994-12-141994-12-151994-12-161994-12-191994-12-191994-12-201994-12-221995-01-121995-01-131995-01-171995-01-181995-01-251995-01-301995-02-031995-02-071995-02-091995-04-201995-05-031995-05-181995-05-181995-05-221995-07-201995-07-231995-08-021995-08-081995-08-091995-08-101995-08-211995-08-311995-09-251995-09-271995-10-061995-12-111996-01-291996-02-121996-02-171996-02-191996-02-201996-03-061996-03-121996-03-181996-04-031996-11-041996-11-111996-11-131996-12-181997-01-061997-01-071997-01-221997-01-221997-01-281997-01-301997-01-311997-10-142000-10-172000-10-242000-11-092004-04-212004-08-042005-03-032005-03-032005-04-062005-06-272006-02-242007-05-30{15? 5 ¼pA2I5.Ó~9ZÔL(oì&\Rì¡̲Š‚‘oBÑÞ2ƒe @îïé:oWœ¹2~=k0å»|…ƒ¬Ê 8…O¨¡ÓmzËÍÂ*`Ýdí3Í ;º‚ËyL¶]õ +|§Ù¡å- {§6`A/‡ß*9Q¼¯4 Highlighted all notes with # %%%%% surrounds. Started moving examples to *_appendix data items. Started moving core data names to the *_appendix data items Added example for _symmetry_ Finished moving examples to *_appendix data items Dealt with many issues raised by SR Hall. Some were merely typographical. Changed temp to B_iso Changed occ to occupancy Changed special_details to details. Changed asl to label everywhere. Shuffled data names in _struct_conf_ and _struct_conn_ Tested for Cyclops compliance - most problems are names that are too long. Changed crystal_preparation to crystal_prep Changed d_resolution to d_res Many other such changes Still testing for Cyclops compliance - reveal many additional syntax problems Also verified with new tool by RG Ball - still more errors fixed Dealt with issue raised by PE Bourne - amongst changes Rewrote _database_ section completely Changed _audit_contact_author_ to _audit_contact_author_name _audit_contact_author_address Removed _struct_topol_ section until it gets straightened out Filled in examples for several data categories Syntax checked using tools of Peter Murray-Rust - many problems fixed More syntax problems fixed a la Peter Murray-Rust Introduced _exptl_crystal_grow_ data names Experiment with refers_to, category and part_of_key in entity_conn_atom_ and entity_conn_bond_ sections. Discovered horror show with nonconcurrent versions on different computers - not yet resolved. Reconciled nonconcurrent versions Removed trailing blanks Made corrections based on email suggestions from P. Bourne Made corrections based on written comments from K. Watenpaugh Made corrections/additions based on discussions at Rutgers Changed _atom_site_label_component_? to new nomenclature Introduced category DDL throughout Introduced refers_to DDL throughout Introduced part_of_key DDL throughout Mandated that _list must be in each data definition Standardized 'need not be unique' statements Standardized example headers Looped out authors and editors in citation list Verified with RGB tools Some style consistency imposed Fleshed out category definitions and imposed style Updated "sets of data item" at beginning of document Checked alphabetical order of data names - moved id's Major rethinking of _entity_ data based following discussions of 1993-05-10 meeting Style consistency and proof reading changes throughout Make page numbers general to articles and chapters in citation Added *_method to all phasing categories Looped out keywords from _struct_site_ list Added _atom_site_label_ definitions as per H. Berman Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne Added _atom_sites_alt_ data items to formally handle alternative conformations Verified with Cyclops and RGB tools Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon DDL adjustment from down under ):-(> A general merging of updates from PMR, BMcM and SRH Fixed typographical and stylistic problems a la BMcM Fixed _atom_site_ example (_entity_poly_seq_num) Removed _list_link_parent from _entity_mon_atom_atom_id a _entity_nonp_atom_atom_id Added real APS coordinates to _atom_site_ example Rewrote _atom_sites_footnote_ example Redesigned phasing_MIR definitions More work on phasing_MIR Created phasing_MIR_der and phasing_MIR_der_shell categories Began implementing DDL v0.7 Cleaning up of stray notes Syntax and consistency checks - SRH Added _type of null for appendix items. Added _struct_conn_ptnr1_label_alt_id and _struct_conn_ptnr2_label_alt_id Corrected definitions for _struct_conn_ptnr2_ items Added _struct_site_gen_label_alt_id Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis Change _database_PDB_rev_ example to _loop construction Added _PDB_remark category (data items _PDB_remark_num and _PDB_remark_text) Added 'obsolete' to enumeration list for _database_PDB_rev_status Added _database_PDB_rev_replaces data item Added missing _diffrn_orient_matrix_UB_33 (in appendix) Added missing _phasing_MIR_der_shell_der_id to appropriate example Changed *_appendix to *_[mm] throughout Removed 'Need example here' from _chemical_[mm] Removed 'Need example here' from _chemical_conn_atom_[mm] Removed 'Need example here' from _chemical_conn_bond_[mm] Moved _PDB to end of all relevant data names (except _[mm]) Added _database_rev_record_details_PDB data name Changed _refine_occupancy_limit_high to _refine_occupancy_max Changed _refine_occupancy_limit_low to _refine_occupancy_min Changed _refine_B_iso_limit_high to _refine_B_iso_max Changed _refine_B_iso_limit_low to _refine_B_iso_min Changed all definitions and examples in _refine_iso_B_ category to _refine_B_iso_ equivalents Changed form of dates in _update_history to CIF style Changed ? to . in examples, where appropriate Added _example_detail to _refine_ls_restr_type Expanded definition of _refine_ls_restr_type Moved _audit_author_, _citation_ categories to CIF core Definitions and small-molecule examples removed from *_[mm] sections that don't extend core categories - BMcM Deleted section summarizing categories - PMDF Returned definitions for most *_[mm] sections - PMDF Added _list and _list_level to global - PMDF Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF Checked lists of data items in core, fixing some problems with missing names and alphabetization - PMDF Resorted some categories to correct alphabetization - PMDF Changed form and definitions of _database_remark_num_PDB and _database_remark_text_PDB - PMDF Added data item _database_rev_replaced_by_PDB - PMDF Reordered data items in _citation example - PMDF Added data item _exptl_crystal_density_%_sol - PMDF Various changes following suggestions from BMcM Refined definition of _atoms_site_label_atom_id - PMDF Removed _atom_sites_fract_tran (moved to core) - PMDF Changed _diffrn_crystal_physical_device to _diffrn_crystal_support - PMDF Changed _diffrn_measure_device_part to _diffrn_measure_device_specific - PMDF Changed _diffrn_rad_detector_part to _diffrn_rad_detector_specific - PMDF Changed _diffrn_rad_source_part to _diffrn_rad_source_specific - PMDF Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF Fixed several occurrences of \&A instead of \%A - PMDF Made a number of fixes relayed by PEB from MS AND RH _type of _atom_site_footnote_id (numb->char) - PMDF _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF _atom_sites_fract_tran_matrx to _matrix - PMDF _type of _phasing_MIR_site_details (numb->char) - PMDF _example of _struct_conf_type_reference - PMDF Broke out examples from intro sections to loop_ _item_examples.case _example_detail construction - BMcM Rationalization of categories between mm and core dicts - BMcM Deleted _diffrn_crystal_environment (same as core _diffrn_ambient_environment) and moved other _diffrn_crystal items to core - BMcM Fixed typos, removed hyphenation ("be kind to ciftex") - BMcM Some re-alphabetization - BMcM Lots more re-alphabetization - PMDF Changed non_s to nstd throughout - PMDF Changed nonp to npol throughout - PMDF Removed all multiple spaces - PMDF Fixed a couple of alignment problems - PMDF Major modifications of _entity_ subcategories - PMDF Added angles, planes, torsion angles and chiral centers to _entity_mon_ and _entity_npol_ Added many missing definitions Added many missing examples Corrected spelling errors found by BMcM - PMDF Various changes following suggestions by IDB - PMDF Changed _entity_mon_angle_value to _entity_mon_angle_value_angle in example Changed _entity_npol_bond_value to _entity_npol_bond_value_dist Changed nonp to npol in _entity_npol_tor_value category Reworded angle _enumeration_details in _refine_ls_restr_type Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm] Reworded definitions of _struct_conn_symmetry_* _struct_site_gen_symmetry _struct_biol_gen_symmetry Split _struct_conn_symmetry_* into _struct_conn_ptnr1_symmetry and _struct_conn_ptnr2_symmetry Split _struct_conn_role_* into _struct_conn_ptnr1_role and _struct_conn_ptnr2_role Removed _list_link_child from _struct_conn_conn_type_id Added _list_link_child to _struct_conn_type_id Implementation of Treaty of Brussels - PMDF Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary dated 1994-05-20. The history records for the core dictionary are included here to identify the version of the core that was merged: _dictionary_name cifdic.c94 _dictionary_version 2.0 _dictionary_update 1994-03-01 _dictionary_history 1991-05-27 Created from CIF Dictionary text. SRH 1991-05-30 Validated with CYCLOPS & CIF ms. SRH 1991-06-03 Adjustments to some definitions. SRH 1991-06-06 Adjustments a la B. McMahon. SRH 1991-06-18 Additions & some redefinitions. SRH 1991-07-04 Corrected 90:0 in *_detect_slit_. SRH 1991-09-20 Additions & some redefinitions. SRH 1991-09-20 Final published version. IUCr 1991-11-12 Add _diffrn_ambient_environment. SRH 1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH 1993-02-23 Apply global_ and 'unknown' -> '?' SRH 1993-03-05 Changes resulting from MM dictionary. SRH 1993-05-20 Changes arising from new DDL commands. SRH 1993-08-05 Additional fine tuning pre-Beijing. SRH 1993-12-22 Introductory sections added to categories. BMcM 1993-12-22 Additional categories from mm work: _audit_author, _citation, _atom_sites_fract_tran_matrix. BMcM 1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM 1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM 1994-03-01 Add 'atom_site_aniso_ratio'. BMcM -------------- Removed all mm sections that enumeration items present in core but not present in mm dictionary. Fixed errors with missing trailing _'s in some category headers Also unbalanced ##'s in same place Removed "End of Example" statement everywhere Standardized syntax for missing examples Standardized syntax and style for category _definition data items. Added a bunch of ending dashed lines where they were missing. Merged [] and [mm] category explanation sections. Made HIV example always example 1, moved examples from core (where they were different from the HIV example) to higher numbers. Changed data_ to save_ everywhere Changed _name to _item.name everywhere Added _item.mandatory_code everywhere Added save_ everywhere Moved _description to top of _save frame everywhere Changed _example to _item_examples.case everywhere Changed _example_detail to _item_examples.detail everywhere Changed _description to _item.description.description everywhere Removed _list yes everywhere Removed _list_reference everywhere Changed _enumeration_range to enumeration_limit.minimum and enumeration_limit.maximum everywhere Implementation of DDL 2.0.7 dictionary wide - PMDF Changed _enumeration to _enumeration.code Changed _enumeration_detail to _enumeration.code_detail Changed _enumeration_default to _enumeration_default.code Put .'s in item names (incomplete) Moved _PDB back to appropriate place in item names in the _database_remark_PDB_ and _database_rev_PDB_ and _database_rev_record_PDB_ categories Changed database_rev_PDB to database_PDB_rev Changed database_remark_PDB to database_PDB_remark Changed database_rev_record_PDB to database_PDB_rev_record Changed category items from item to category Began getting rid of *_whatever construction in category and item descriptions Implementation of DDL 2.0.7 dictionary wide - PMDF Finished putting .'s in itme names Changed _diffrn_measure_ to _diffrn_measurement. Changed _diffrn_rad_ to _diffrn_radiation. Implemented category and ID pointers for entity category. Found all sorts of errors while doing this, and attempted to fix them consistently. Did not remove child data Items, even though they don't have to be specified - they should help keep all of this straight during the transition. Some silly reformatting to ensure that data values always have the first alphabetic character in column 33. More silly reformatting to put each example in an example loop on a separate line. Changes (JDW): + Converted dictionary and dictionary_history categories. Incorporated core dictionary history list into the new history list in the revision 0.5.1 where the dictionary merger is firsted discussed. Changes (PMDF): + Made loop_ _item.name data items into separate data items This involved rewriting the definitions of most of them. In doing so I continued to eliminate the a.b_* construction. Added unit type of degrees. Added unit type of minutes. Added unit type of electrons. Changes (PMDF): + Finished conversion of units data items Added a number of unit types to the table Conversation table still need to be fleshed out Removed _list_mandatory and changed _item_mandatory.code to yes for those data items Changes (PMDF): + Began conversion of _list_link_parent items to appropriate new DDL relationships Changes (PMDF): + Began implementation of new scheme for relationships in the entity category All entities will be treated as polymers - non-polymers will have a number of monomers of 1 All data items in ENTITY_NPOL categories are eliminated All data items in ENTITY_POLY category are moved to ENTITY Changes (PMDF): + Finished conversion of _list_link_parent items to appropriate new DDL relationships Filled out category_key.id items in each category Had to add diffrn_refln.id item, as cannot use h k l in that category (perfectly valid to measure same reflection more than once). Used _diffrn_standard_refln.code in that category - this may cause a problem with old files, as example file did not give this data item Moved _entity_poly items back to _entity category Moved _entity_poly.formula_weight to entity.formula_weight Used _exptl_crystal.id in that category - this may cause a problem with old files, as example file did not give this data item Added _exptl_crystal_grow.crystal_id in that category Added _symmetry_equiv.id in that category - this may cause a problem with old files, as this is a new data item Changes (PMDF): + Created DATABASE_NEW category to solve logical problems with old DATABASE category. Need to think some more about how old data items are handled. Added aliases for remaining c91 data items Changed geom_angle to geom_angle.value (aliased to original name) Changed geom_torsion to geom_torsion.value (aliased to original name) Returned ATOM_SITE items taken out during ATOM_SITE_MM transition Changes (PMDF): + Created ATOM_SITE_ANISOTROP category to provide for ability to have anisotropic data is a separate loop, if desired. Checked and fixed a bunch of style things Added item_units.code of degrees in data items with degrees in the description but not in the ddl Added item_units.code of kelvin in data items with kelvin in the description but not in the ddl (and added 'in degrees kelvin' to the description of those with item_units.code of kelvin but no corresponding phrase in the description) Added item_units.code of microseconds to _diffrn_radiation.detector_dtime (added to units list at same time) Added 'in minutes' to description of _diffrn_refln.elapsed_time Added 'in kilopascals' to to the description of those with item_units.code of kilopascals but no corresponding phrase in the description Added BLOCK category Added appropriate pointers (in category key, and with a data item pointing to _data_block.id) in all categories that needed them Changes (PMDF): + Added _esd data items where needed Rationalized descriptions for all of the coordinate data items Changes (PMDF): + Established check-list for unfinished tasks and began dealing with them Added enumeration limits of 0 and 1 and enumeration default of 1.0 to occupancy data items Left heavy-atom maximum with an enumeration of ? Added enumeration default of 1_555 to all _symmetry data items where it was missing Changed 'connect type' to 'interaction' in _struct_conn_type data items. Filled out sub_category ddl items for cartesian coordinates, fractional coordinates, cartesian coordinates esds, and Miller indices. Changes (PMDF): + Fixed R-Kraut reference Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol Included full formula for this calculation in description Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target Improved wording of all definitions in REFINE_LS_RESTR Explained sums in _reflns_shell.Rmerge_I_obs and related data items Changes (PMDF): + Changed _enumeration_default.code to _item_default.value Changed _enumeration_default.value to _item_default.value Changed _enumeration.code to _item_enumeration.value Changed _enumeration.detail to _item_enumeration.detail Changed _enumeration.case to _item_enumeration.value Changed _enumeration_limit.maximum to _item_range.maximum Changed _enumeration_limit.minimum to _item_range.minimum Checked that matrix were properly labeled as either rw_rowwise or just plan rowwise. Reworded matrix descriptions for consistency. Got rid of the last of the a.b_* constructions in descriptions Added cell_length, cell_length_esd, cell_angle and cell_angle_esd subcategories Changed special_details to details for core items - original names retained in aliases Added atom_site.id Added mm_atom_site_label subcategory Commented out _atom_site.label_component until it can be dealt with properly Changed 'SIF' to 'data block' in a number of descriptions. Changes (PMDF): + Added data item _refln.R_free_status Added data item _reflns.R_free_details Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs Added _refine_ls_shell.number_R_free Added _refine_ls_shell.number_all Added _refine_ls_shell.R_factor_R_free Added _refine_ls_shell.wR_factor_R_free Tidied up the count and R-factor descriptions in REFINE_LS_SHELL Added appropriate item_related names to the R-factors in REFINE_LS_SHELL Changed 'count' to 'number' in several data names Changed _reflns.number_total to _reflns.number_all Changed _reflns.number_observed to _reflns.number.obs Added _refine.ls_R_factor_R_free Added _refine.ls_wR_factor_R_free Edited descriptions of the other R-factor data items in the REFINE category to conform to the style in REFINE_LS_SHELL Re-alphabetized the things I changed yesterday from special_details to details - I had forgotten to do that yesterday Changes (PMDF): + Changed refine.ls_number_reflns to refine.ls_number_reflns_obs Added refine.ls_number_reflns_all Added refine.ls_number_reflns_R_free Changed _refln.observed_status to refln.status Expanded enumeration list to include resolution limits and R-free flag Rewrote definition Eliminated refln.R_free_status Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs Changed _refine_ls_shell.number_R_free to _refine_ls_shell.number_reflns_R_free Added PHASING category Filled in and reformatted units conversion table Changes (JDW): + First pass through SIFLIB checking tools. Corrected syntax errors and missing parent references. Changes (PMDF): + Merged JDW changes with version 0.6.12 Changed _item_type.code of numb to either int or float Changed _item_description.description to category.description where appropriate Fixed a bunch of pure syntax errors Removed 'refln_scale_group' from list of category groups. Changed _refln_scale_group_code to _refln.scale_group_code somewhere Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere Reformatted CATEGORY_GROUP_LIST items to match style of other header categories Ensures that all _category data items obey they rule of first alphabetic character is column 34 (most didn't before this check) Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the rest) data items, and added wording to description that these items are only there for compliance via the alias (but left in the one _item_related thing that made the matrix element data item alternate exclusive to the full matrix data item Added language about compliance to _atom_sites.Cartn_tran_matrix Added language about compliance to _diffrn_orient_matrix.UB Added language about compliance to _diffrn_reflns.transf_matrix Removed matrix element data items for _atom_sites.fract_tran_matrix - this wasn't in c91 and so doesn't need aliasing Changes (PMDF): + Fixed things turned up by JDW checking of 0.7.2 Couple of small typos Added angstroms_cubed to units list and conversion tables Added _phasing_MIR_site.atom_type_symbol and added this reference to the table until _atom_type.symbol Added _entity_mon_atom.substruct_code Began adding STRUCT_MON_PROT, but this is not yet complete Changes (PMDF): + Finished working on STRUCT_MON_PROT category Added STRUCT_MON_DETAILS category Added STRUCT_MON_PROT_CIS category Added STRUCT_NCS_ENS category Added STRUCT_NCS_ENS_OPER category Added STRUCT_NCS_DOM category Added STRUCT_NCS_DOM_GEN category Added equations to definitions of _phasing_MIR_der_shell.fom and _phasing_MIR_shell.fom Added REFINE_HIST category Changes (PMDF): + Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id part of the category key and by adding the data item _entity_poly_seq.hetero as a flag Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer in referenced data items. Added _entity_mon_atom.alt_atom_id. Added COMP_PROG category Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR) Changes (PMDF): + Added ENTITY_SRC_NAT category Added ENTITY_SRC_GEN category Added ENTITY_NAM_COM category Added ENTITY_NAM_SYS category Added _entity.src_method data item Moved other entity data items to new categories as appropriate Changes (PMDF): + Added PHASING_MIR_REFLN category Changes (PMDF): + Added _entity_mon.type, _entity_mon.number_atoms_all, _entity_mon.number_atoms_nh, _entity_mon.one_letter_code Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd, _entity_mon_bond.value_dist_esd Added _entity_mon_atom.type_energy, but since this is intended to be a pointer to a category (_atom_type_energy) that doesn't exist yet, have left it commented out Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and _entity_mon_chir.volume_flag Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh Added _entity_mon_chir_atom.dev Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd Added ENTITY_LINK category Added ENTITY_LINK_ANGLE category Added ENTITY_LINK_BOND category Changes (HB et al.): + Added STRUCT_MON_NUCL category Changes (PMDF): + Added label links from STRUCT_MON_NUCL to rest of dictionary Added label links from STRUCT_MON_PROT as well (forget them initially) Changes (PMDF): + Fixed syntax errors unearthed by checking of JW and PDB Changes (PMDF): + Removed loop_ construction from loop_ or order one, except not for category examples and not for parent/child loops Standardized style of yes/no enumeration lists Made style of all enumeration lists more standard (still not happy here) Standardized style of examples Standardized style of references in definitions Began standardizing style of equations in definitions Changes (PMDF): + Finished standardizing style of equations in definitions Moved ITEM_TYPE_LIST to bottom of dictionary Moved ITEM_UNITS_LIST to bottom of dictionary Moved ITEM_STRUCTURE_LIST to bottom of dictionary Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up to the top with version 1.0.0) Rewrote dictionary header comments to reflect this dictionary Changes (JDW): + Changed _atom_site.label_res_id to _atom_site.label_comp_id which is a child of _chem_comp.id. + Changed all children items named label_res_id to label_comp_id + Changed descriptions of many label_comp_id to reference correct parent item. (_atom_site.label_comp_id rather than comp_comp.id). + Changed ENTITY_MON to CHEM_COMP and removed polymer component specific terminology. + Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific terminology. + Added data type for yyyy-mm-dd and applied this where appropriate. + Added chem_comp_group and chem_link_group to the category group list. + Added '_' prefix to all data item save frame names. Changes (PMDF): + Changed all matrices back to element by element representation. + Reworded definitions of B and U matrices to clarify alternate exclusive relationship + Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in data values. + Changed 'CIF' to 'data bock' where appropriate. + Made changes according to notes from last Rutgers meeting. Mostly this is clearer wording of definitions. Made formal Ref: for scattering factors. Changed atom_site.description to atom_site.details Expanded definitions for the components of the atom site label. Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories. Changed _atom_type.analytical_mass_% to _atom_type.analytical_mass_percent Expanded definition of AUDIT category Added separate esd data items to examples in CELL category Added real formula in definition of _cell.volume Moved disclaimer to the top in CHEMICAL categories Changed enumeration to example in _chem_comp.one_letter_code Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma and adjusted definition to style of other esd definitions. Added type condition esd to _phasing_MIR_refln.F_meas Changed refln.observed_status to refln.status in example Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to style of other esd definitions. Added type condition esd to _refln.F_meas Changes (PMDF): + Fixed definitions of _phasing_MIR_refln.index_k and _phasing_MIR_refln.index_l Changes (PMDF): + Added DDL linking data names that are value to the data names that are esds of those values Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd to _geom_bond.dist_esd Changed _geom_contact.distance to _geom_contact.dist and _geom_contact.distance_esd to _geom_contact.dist_esd Changed _cell_measurement.temperature to _cell_measurement.temp and _cell_measurement.temperature_esd to _cell_measurement.temp_esd Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd Changes (PMDF): + Added _item.name DDL to those data items that didn't have it Wrote program to check that the added names were all correct Fixed problems that turned up (including one missing . in _diffrn_radiation_detector_details Changes (PMDF): + Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma and adjusted appropriate _item.related DDL Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above Added _phasing_MIR_refln.F_calc_au and adjusted as above Added _refln.F_calc_au and adjusted as above Added _refln.A_calc_au and adjusted as above Added _refln.B_calc_au and adjusted as above Added _refln.A_meas_au and adjusted as above Added _refln.B_meas_au and adjusted as above Changed _item_related.function_code from 'replace' to 'alternate_exclusive' in database_2 data items Added _item_related DDL to appropriate _database data items Changes (JDW): + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen. + Changed category block to entry. + Added _dictionary.datablock_id + Replace publ_group and journal_group with category group named iucr_group + Added category group named pdb_group + Removed all the _atom_site.label references and repointed any references to this item to _atom_site.id. + Added optional atom identifiers to all of the GEOM categories. + Added translation vector to transformations in ATOM_SITES + Created subcategories for matrices and vectors + Moved _struct.keywords to a new category STRUCT_KEYWORDS + Added pointer to exptl_crystal.id as part of key in category EXPTL_CRYSTAL_GROW_COMP. + Restructured DATABASE_PDB_REMARK category + Changed alternate_exclusive to replaces and replacedby in DATABASE and DATABASE_2 + Restructured examples in _chem_comp.one_letter_code ... + Added data item _chem_comp.three_letter_code + Made atom_site.label_alt_id and its children an optional item + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_* and _atom_sites.Cartn_tran_* _atom_site.Cartn_transf_* + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id + Added all of the GEOM category atom label items to their appropriate parent data items. + 'arbitrary' added to list of item_units_list.code's + Fixed conflicting mandatory codes... Changes (JDW & PMDF): + Minor corrections in sheet example and version update. + Removed illegal characters from data item names. Changed any "/" in data item names to "_over_". Changes (PMDF): + Enforced 80 character per line limit throughout. + Realphabetized _geom_angle.value and _geom_angle.value_esd. + Realphabetized _geom_torsion.value and _geom_torsion.value_esd. + Removed trailing blanks. + Fixed a couple of problems with missing terminal '. Changes (PMDF): + Added _citation_author.ordinal and updated examples to reflect this addition. + Changed _item.mandatory_code for _citation_author.name to 'yes'. + First pass at checking the dictionary for spelling - lots of little changes in lots of places. + Removed many occurrences of 'with with' in definitions. Changes (PMDF): + Added definitions for _chem_link_angle.link_id and _chem_link_bond.link_id + Straighted out spacing inconsistencies with _item.mandatory_code + Another quick pass at spell checking Changes (PMDF): + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id in _atom_site.label_seq_id tree + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree + Removed alias in definitionof _refln.A_meas_au + Removed _item.category_id from _chem_link.type_comp_1 _chem_link.type_comp_2 _phasing_mad_clust.expt_id _phasing_mad_set.clust_id _phasing_mad_set.expt_id _phasing_mad_set.set_id _phasing_mad_ratio.expt_id _phasing_mad_ratio.clust_id _phasing_mad_ratio.wavelength_1 _phasing_mad_ratio.wavelength_2 + Removed _item_type.code from most of the above (it wasn't there in all of them). + Added _item.mandatory_code to _phasing_mir_der.der_set_id + Corrected _item.name for _phasing_mad_ratio.wavelength_2 Changes (PMDF): + Corrected category.id for data items in the DIFFRN_STANDARDS category + Corrected category.id for data items in the PHASING_MAD_EXPT category + Corrected category.id for selected data items in the PHASING_SET category + Corrected alias for _atom_site.thermal_displace_type + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id + Introduced alias of _atom_site_aniso_type_symbol for _atom_site_anisotrop.type_symbol Changes (PMDF): + Eliminated duplicate line in _entry_id parent/child table + Changed the three occurrences of _item_type.code text to char _atom_sites_alt.details _atom_sites_alt_ens.details _database_PDB_remark.text + Fixed Klyne and Prelog reference in GEOM_TORSION category description + Added data item _chem_comp_chir.atom_config + Added hyphen in non-crystallographic in definition sof _struct_ncs_ens.point_group + Changed Data Base to Database when referring to the CSD + Fixed four occurrances of 'the the' in definitions + Added _item_range.maximum and _item_range.minimum DDL items to _refine.ls_abs_structure_Flack and removed discussion of limits from the definition. + Changed two occurances of 'will be' to 'are' in the definition of _entity.type. + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type. + Changes ATOM to HETATM for APS coordinates in Example 1 for the ATOM_SITE category + Corrected _item.category_id for _struct_mon_details.prot_cis. + Corrected _item.category_id for _refine_hist.details. + Rewrote header comments to emphasize use of the mmCIF listserver as the forum for the dictionary review process. Changes (PMDF): + Put single quotes around 5HVP in those examples where they were missing. + Fixed registration of '5VHP' in examples. + Fixed typos in definition of _diffrn_measurement.device_specific. + Added _item.name loop and parent-child tree to _chem_comp.type + Fixed _item.name for _phasing_mir_der.der_set_id + Fixed _item.name for _phasing_mir_der.native_set_id + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child tree of _phasing_set.id + Fixed two misspellings of reference (refence). Changes (JDW & SH): + Added _item_aliases.dictionary and _item_aliases.version to all alias items. + Added several missing aliases from cifdic.C94. + Added a few missing data type codes in chem_link_* + Modified all _item_range items to reflect the correction in DDL 2.1.1. Checked all of the boundary conditions on ranges. + Made corrections in virtually all of the regular expressions. + Added data types 'ucode' and 'uchar'. These are case insensitive character types for words and single line strings, respectively. The regular expressions for these items will match characters of upper and lower case but the primitive type is uchar so all comparisons are performed in upper case. This avoids problems with case, where case is really not important. + Reviewed all items with character data types and made the following changes (hopefully uniformly): - Data items with single word enumerates were set to type 'ucode'. - Data items with multi word enumerates were set to type 'uchar'. - Any item which could potentially exceed 80 characters was set to type text. - Items which are restricted to single words were set to type 'code'. - Items which are short strings which may not span lines were set to type 'char'. + Moved aliases for anisotropic temperature factors from category ATOM_SITE to ATOM_SITE_ANISOTROP + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX matrices/vectors. + Modified the defintions of data types 'char1' and 'char3' to permit leading '+' to indicate a modification. + Checked dictionary with SIFLIB and returned to Paula ... Changes (PMDF): + Removed loop from category example for DATABASE_2 + Fixed data names in category example for STRUCT_KEYWORDS + Rewrote enumeration list for _struct_conf_type.id + Removed references to chemical_formula.appendix and replaced them with reference to the CHEMICAL_FORMULA category description + Added data items _chem_comp.formula and _chem_comp.formula_weight + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1 + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2 + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3 + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1 + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2 + Realphabetized to accomodation the above changes + Added CHEM_LINK_CHIR category + Added CHEM_LINK_CHIR_ATOM category + Added CHEM_LINK_PLANE category + Added CHEM_LINK_PLANE_ATOM category + Added CHEM_LINK_TOR category + Added CHEM_LINK_TOR_VALUE category + Added entries to parent/child table for _chem_link.id for reflect the addition of the new categories. + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and CHEM_LINK_ANGLE + Realphabetized categories in PHASING_MAD section Changes (JDW): + Added _item_type.code's for _chem_link_chir*.atom_id and _chem_link_tor.atom_id_*. Changes (PMDF): + Changes to my title and Brian's in header information. + Enhanced description of the 'Hill system' of element ordering in the definition of _chem_comp.formula. + Added _item.mandatory_code to _phasing_mir_der.native_set_id + Added DATABASE_PDB_CAVEAT category. + Changed supercedes to superseded in DATABASE category description. + Changed DATABASE_NEW to DATABASE_2 in category description. + Changed SRUCT_SHEET_TOPOLOGY to STRUCT_SHEET_TOPOLOGY in category description. + Changed examples for STRUCT_SHEET_RANGE to contain only _struct_sheet_range.symmetry, not _struct_sheet_range.beg_symmetry and _struct_sheet_range.end_symmetry + Added cell.Z_PDB data item + Changed _atoms_sites.Cartn_tran_matrix to atom_sites.Cartn_transf_matrix in definition of _atom_sites.Cartn_transform_axes + Changed _chem_comp.nstd_class to _chem_comp.mon_nstd_class in definition of _chem_comp.mon_nstd_flag + Added data items for _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd + Changed reference to _chemical_formula.appendix to CHEMICAL_FORMULA category description in definition of _chemical_formula.moiety + Changed _comp.prog.version to _comp_prog.version and _comp.prog.citation_id to _comp_prog.citation_id in COMP_PROG example + Changed reference to _computing.phasing_mir in _phasing_mir.method to a reference to the COMP_PROG category. Similarly with _computing.phasing_averaging in _phasing_averaging.method and _computing.phasing_mad in _phasing_mad.method and _computing.save_reduction in _reflns.data_reduction_method + Changed _entity.name_com.name to _entity_name_com.name in ENTITY_NAME_COM example + Changed reference to _exptl_crystal.face_ to data items in the EXPTL_CRYSTAL_FACE category in the definition of _exptl_crystal.description. + Changed _diffrn.attenuator_code to _diffrn_attenuator.code in the definition of _diffrn_refln.attenuator_code + Changed _exptl.crystal_preparation to _exptl_crystal.preparation in the definition of _exptl.details + Changed _geom_bond.distance to _geom_bond.dist in the definition of _geom_bond.dist_esd + Added data items for _refine.ls_d_res_high and _refine.ls_d_res_low + Changed _refine.d_res_high to _refine.ls_d_res_high and _refine.d_res_low to _refine.ls_d_res_low in the definition of _refln.status + Changed _reflns_scale_group.code to _reflns_scale.group_code in the definition of _refln.scale_group_code + Changed _struct_site_view_details to _struct_biol_view.details in the rotation matrix element definitions in the STRUCT_BIOL_VIEW category (even though I realize that this isn't really correct in terms of the definition of _struct_biol_view.details) + Changed _symmetry.equiv_pos_as_xyz to _symmetry_equiv.pos_as_xyz in the definition of _symmetry.space_group_name_H-M + Changed _struct_mon.details_RSSR to _struct_mon_details.RSSR and _struct_mon.details_RSR to _struct_mon_details.RSR in a number of definitions in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories + Changed _reflns_shell.possible_%_obs to _reflns_shell.percent_possible_obs in the REFLNS_SHELL example + Corrected alphabetical order of data items in the REFLNS_SHELL category + Changed _struct_sheet.number_details to _struct_sheet.details in the STRUCT_SHEET examples + Replaced _struct_sheet_range.beg_symmetry and _struct_sheet_range.end_symmetry with _struct_sheet_range.symmetry in the STRUCT_SHEET_RANGE category and fixed example itself + Changed _refine.ls_number_reflns to _refine.ls_number_reflns_obs in the definitions of _refine.ls_restrained_S_all and _refine.ls_restrained_S_obs + Changed _refine_ls_shell.reflns to _refine_ls_shell.number_reflns_obs in the REFINE_LS_SHELL example + Removed example from DATABASE category as it was not longer valid Changes (PMDF, HB, JDW): + Added data items for pseudorotation in STRUCT_MON_NUCL. + Globally changed future tense usage to present tense (eg. will be -> is) + Added _citation.book_publisher_city. + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD. + Added _citation.journal_coden_CAS. + Generalized the defintion of _atom_site.calc_flag. + Corrections to definitions defining beginning and ends of ranges in category STRUCT_SHEET_HBOND. + Added data items _diffrn_refln.scan_rate and _diffrn_refln.scan_time_backgd + Added HELX_LH_27_P and HELX_RH_27_P helix enumeration types. + Added figure of merit data item _refln.fom. Changes (JDW): + Added data items for _database_pdb_matrix.tvect_matrix[][] and _database_pdb_matrix.tvect_vector[]. + Generalized category CHEM_LINK to handle descriptions of a any type of linkage. Created CHEM_COMP_LINK to describe linkages between components, and ENTITY_LINK to describe linkages between entities (and within entities between nonsequential components). Both CHEM_COMP_LINK and ENTITY_LINK reference the linkage description in the CHEM_LINK_* categories. Changes (JDW): + atom_site.entity_id renamed atom_site.label_entity_id. + atom_site.entity_seq_num deleted. + added items _atom_site.auth_asym_id, _atom_site.auth_atom_id, _atom_site.auth_comp_id, and _atom_site.auth_seq_id. These items provide placeholders for alternative nomenclature that may be used by the author. + Set the parentage for _atom_site.label_seq_id to _entity_poly_seq.num. All components of the atom site label (_atom_site.label_*) are now linked to the mmCIF hierarchical description of structure. The data items in _atom_site.auth_* may be used by authors to provide alternative identifiers in the atom site which conform with the scheme that is used in the publication of the structure. + added category group mm_atom_site_auth_label + added auth_asym_id, auth_atom_id, auth_comp_id, and auth_seq_id child data items to the categories: GEOM_ANGLE,GEOM_BOND, GEOM_CONTACT, STRUCT_CONF, STRUCT_CONN, STRUCT_MON_NUCL, STRUCT_PROT, STRUCT_PROT_CIS, STRUCT_NCS_DOM_GEN, STRUCT_SHEET_HBOND, STRUCT_SHEET_RANGE, and STRUCT_SITE_GEN. Changes (JDW): + Replaced category COMP_PROG with category SOFTWARE supplied by P. Bourne. + Fine tuned some values of _item_type.code. Fixed regular expression for code and ucode. Changes (JDW): + Integrated STRUCT_REF, STRUCT_REF_SEQ and STRUCT_REF_SEQ_DIF from PMDF. + Removed ENTITY_REFERENCE and ENTITY_POLY_SEQ_DIF. + Integrated modified categories STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, and STRUCT_NCS_OPER from PMDF. + changed _item_type.code's 'char' and 'uchar' to 'line' and 'uline'. Changes (PMDF, HB, JDW): + Added unit type 8pi2_angstroms_squared B anisotropic temperature factors, and added conversion factor for this new unit type in the ITEM_UNITS_CONVERSION category. + Changed _item_type.code for _symmetry_equiv.id to 'code' + Added default value 'no' to _chem_comp.mon_nstd_flag. Changes (PMDF): + Added missing circumflex to definition of _exptl_crystal.density_percent_sol. + Fixed erroneous reference to _atom_site.entity_seq_num in definition of _atom_site.auth_seq_id. + Changed _chem_comp_link.id to _chem_link.id in definition of _chem_comp_link.link_id. + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD in citation category example + Changed _entity_link.id to _chem_link.id in definition of _entity_link.link_id. + Changed _chem_link.type_comp_1 to _chem_comp_link.type_comp_1 in _item_name and parent/child tables for _chem_comp.type. The same change was made for component 2. Changes (PMDF): + Changed category from chem_comp to chem_comp_link for data items _chem_comp_link.type_comp_1 and _chem_comp_link.type_comp_1 in the parent/child tree for the chem_comp.type data item. + Added _struct_ref_seq.seq_align_beg and _struct_ref_seq.seq_aling_end to the mandatory code table for _entity_poly_seq.num. + Added _struct_ref_seq_dif.seq_num to both the parent/child and mandatory code tables for _entity_poly_seq.num. + Added data item _struct_ncs_oper.code. + Changed units type to 8pi2_angstroms_squares for _atom_site.B_iso_or_equiv and _atom_site.B_iso_or_equiv_esd. + Moved TVECT vector from DATABASE_PDB_MATRIX to a new category DATABASE_PDB_TVECT and added a identifier and details item to this new category. The matrix component of TVECT has been removed. Changes (PMDF): + Began implementing changes to bring this dictionary into alignment with the current version of the CIF core dictionary. These differences were provided by Brian McMahon and I. David Brown. As most of these changes are matters of style and not substance, they will not be noted individually here. Anything that does involve substance will be. + Changed specification of the format of names to included that provision for a dynanastic modifier. Changes (PMDF): + Changed format of references in data item definitions to match style of extended core. + Changed format of matrices in data item definitions to match style of extended core, with the addition of more rigorous definition of style agreed to by PMDF, JDW and HB. + Changed format of equivations in data item definitions to match style of extended core, with the addition of more rigorous definition of style agreed to by PMDF, JDW and HB. + Added aliases to data items where they were missing to establish correspondence with extended core. + Changed frac to fract in _atom_site.frac... data items. + Added _citation_editor_ordinal. + Added JOURNAL_INDEX data items, as well as _journal.language and _journal.paper_category. + Added _diffrn_measurement_specimen_support _diffrn_orient_refln_angle_omega _diffrn_orient_refln_angle_theta + Added PUBL_BODY category and data items. + Added _publ.contact_author_address _publ.contact_author_name + Added _publ.section_exptl_solution _publ.section_synopsis _publ.section_title_footnote + Added AUDIT_CONFORM category and data items. + Added GEOM_HBOND category and data items. Changes (PMDF): + More changes to bring this dictionary into alignement with the extended core + Added _chemical_forumula.iupac + Added _atom_site.B_equiv_geom_mean (and its esd) + Added _atom_site.U_equiv_geom_mean (and its esd) + Added _atom_type.scat_length_neutron Changes (JDW): + Reorganized categories in the DIFFRN group to formally support multiple diffraction data sets. Changes (PMDF): + Removed single quote from value of DDL items where they were not needed + Cleaned up style of range minimum/maximum data value + Cleaned up alignment of various DDL items + Deleted _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd Changes (PMDF): + Added R_work data items to the various REFINE categories + Rewrote definitions for existing R-factor definitions to distinguish between R_work, R_free and conventional R Changes (JDW) (retrieved from earlier, misplaced version): + Added data item _chem_comp.mon_nstd_parent_comp_id to provide explicit reference between a nonstandard component and the parent component. + Changed _item_type.code for _chem_comp.id and all of its children to 'ucode'. + Changed char3 and char1 to uchar3 and uchar1 to be consistent with other case insensitive data type codes. Corrected the regular expressions and primitive codes for these data types. + Added _chem_comp_atom.partial_charge. + Corrected the descriptions for _chem_comp_tor.comp_id, _chem_comp_bond.comp_id and _chem_comp_angle.comp_id. + Added _chem_comp_tor_value.comp_id as a key for category CHEM_COMP_TOR_VALUE. + Added _chem_comp_plane_atom.comp_id as a key in category CHEM_COMP_PLANE_ATOM. + Miscellaneous corrections in item descriptions in CHEM_COMP_GROUP categories. + Added item _chem_comp_plane_atom.dist_esd Changes (PMDF): + More changes to align with new core: Changed _citation.book_coden_ISBN to _citation.book_id_ISBN Changed _citation.journal_coden_ASTM to _citation.journal_id_ASTM Changed _citation.journal_coden_CAS to _citation.abstract_id_ASTM Changed _citation.journal_coden_CSD to _citation.journal_id_CSD Changed _citation.journal_coden_ISSN to _citation.journal_id_ISSN Changed _citation.medline_AN to _citation.database_id_Medline Added _publ.requested_category Corrected alias for _atom_type.scat_length_neutron Added _journal.data_validation_number Changed _diffrn_detector.detector_specific to _diffrn_detector.type Deleted _diffrn_detector.detector_type Added _diffrn_radiation.probe Adjusted definition of _diffrn_radiation.type Changed _diffrn_source.source_specific to _diffrn_source.type Deleted old _diffrn_source.type Changed _diffrn_radiation_wavelength.wavelength_wt to _diffrn_radiation_wavelength.wt Added _diffrn_radiation.xray_symbol Aliased both versions 1.0 and 2.0 of the core for _diffrn_detector.detector _diffrn_detector.dtime _diffrn_source.source Changes (PMDF): + Still more changes to align with new core: Added _refine.ls_R_Fsqd_factor_obs Added _refine.ls_R_I_factor_obs Added _atom_site.disorder_assembly Added new definition of _atom_site.disorder_group Many more style and wording changes Changes to provide compatibility with PDB Remark 3 Added _chem_comp_chir_atom.comp_id Added _diffrn.ambient_temp_details Added _exptl_crystal_grow.temp_details Enlarged enumeration list of _phasing.method Added _reflns.Rmerge_F_all Added _reflns.Rmerge_F_obs Added _reflns.B_iso_Wilson_estimate Added _reflns.percent_possible_obs Added _refine_ls_restr.weight Added _refine.aniso_B data items Added _exptl_crystal.density_matthews Added _refine.ls_percent_reflns_R_free Added _refine_ls_shell.percent_reflns_R_free Added _refine.Luzzati_coordinate_error_obs Added _refine.Luzzati_d_res_low_obs Added _refine.Luzzati_sigma_a_obs Added _refine.Luzzati_sigma_a_obs_details Added _refine.Luzzati_coordinate_error_free Added _refine.Luzzati_d_res_low_free Added _refine.Luzzati_sigma_a_free Added _refine.Luzzati_sigma_a_free_details Added _refine.number_disordered_residues Added _refine.occupancy_sum_hydrogen Added _refine.occupancy_sum_non_hydrogen Changes (PMDF): Enforced style of only one space at the end of a sentence and after a ; Enforced stye in the categories section Enforced style of Need example 1 + More changes to provide compatibility for PDB Remark 3 Added _refine.B_iso_mean Added _refine.ls_percent_reflns_obs Added _refine.ls_R_factor_R_free_error Added _refine.ls_R_factor_R_free_error_details Added _refine_ls_shell.percent_reflns_obs Added _refine_ls_shell.R_factor_R_free_error Added _refine_ls_shell.redundancy_reflns_all Added _refine_ls_shell.redundancy_reflns_obs Added _refine.ls_redundancy_reflns_all Added _refine.ls_redundancy_reflns_obs Added _reflns.observed_criterion_sigma_F Added _reflns.observed_criterion_sigma_I Added REFINE_LS_RESTR_NCS category Added _refine.solvent_model_details Added _refine.solvent_model_param_bsol Added _refine.solvent_model_param_ksol Changes (JDW): Replaced all tabs with spaces. Fixed instances of lines > 80 characters. Added 'GLX' to the enumeration list for _chem_comp.three_letter_code. Added 'B' and 'Z' to the enumeration list for _chem_comp.one_letter_code. Corrected definition for _cell_measurement.wavelength. Corrected definitions for _atom_type.scat_dispersion_imag and _atom_type.scat_dispersion_real. Corrected examples for categories: CITATION, DIFFRN_DETECTOR, DIFFRN_MEASUREMENT, DIFFRN_SOURCE, GEOM_HBOND, REFINE_ANALYZE, REFINE_LS_RESTR, Corrected definition for _reflns_shell.Rmerge_F_obs. Corrected definition for _reflns_scale.group_code. Changed _refine_ls_restr_ncs.weight_iso_B to _refine_ls_restr_ncs.weight_B_iso. Corrected definitions in: _diffrn_refln.angle_[chi-theta]. Using experimental data kindly provided by Tom Emge, Shri Jain, Rachel Kramer, Jinsong Liu, and Gary Parkinson examples were added for the following categories: DIFFRN_ORIENT_MATRIX, DIFFRN_ORIENT_REFLN, DIFFRN_REFLN, DIFFRN_SCALE_GROUP, EXPTL, EXPTL_CRYSTAL, EXPTL_CRYSTAL_FACE, STRUCT_REF_SEQ, STRUCT_REF_SEQ_DIF, STRUCT_NCS_OPER, STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, REFINE_LS_RESTR_NCS, PHASING_MIR_DER_REFLN, PHASING_SET, PHASING_SET_REFLN, STRUCT_MON_NUCL, STRUCT_MON_PROT, REFINE_HIST, ATOM_SITE_ANISOTROP, CHEM_COMP_LINK, JOURNAL, PUBL, CELL_MEASUREMENT_REFLN, CHEMICAL, CHEMICAL_CONN_ATOM, CHEMICAL_CONN_BOND, STRUCT_BIOL_VIEW, STRUCT_SITE_VIEW, STRUCT_MON_PROT_CIS. Added _exptl_crystal_face.crystal_id. Added items: _reflns.observed_criterion_I_min _reflns.observed_criterion_I_max _reflns.observed_criterion_F_max _reflns.observed_criterion_F_min. Changed dictionary tile and data block name to the conforming name recommended by SRH/BMcM, cif_mm.dic. Restore consistency to the 'arbitrary units' suffix: Changed _phasing_set_refln.F_meas_au_sigma to _phasing_set_refln.F_meas_sigma_au Changed _phasing_mir_der_refln.F_meas_au_sigma to _phasing_mir_der_refln.F_meas_sigma_au Changed _phasing_set_refln.F_meas_au_sigma to _phasing_set_refln.F_meas_sigma_au Changed _refln.F_meas_au_sigma to _refln.F_meas_sigma_au Although data item names and category names are not case sensitive, as a matter of style certain abbreviations are consistently expressed in upper case (e.g. B, MIR, MAD, PDB). Corrected definition for category DATABASE. Added category ENTRY_LINK and corresponding aliases to CIF core category audit_link. Corrected alias name _refine_ls_R_I_factor. Added core CIF alias _diffrn_refln_crystal_id to data item _diffrn.crystal_id. Changes (PMDF): + Corrected _reflns_observed_criterion to _reflns.observed_criterion in a number of places + Aligned enumeration lists in this dictionary with those in version 2.0 of the core dictionary. This involved changes in: _citation.coordinate_linkage _diffrn_radiation.xray_symbol _diffrn_refln.scan_mode _diffrn_refln.scan_mode_backgd _exptl.absorpt_correction_type _publ_manuscript_incl.extra_defn _refine.ls_hydrogen_treatment _refine.ls_structure_factor_coef + A number of corrections to errors pointed out by H. Bernstein Added category.id to _database_PDB_tvect.id Fixed spelling of _publ.section_exptl_soltuion Corrected _refine.ls_R_factor_work to _refine.ls_R_factor_R_work in description Corrected spelling of _refine_analyze.Luzaatti_d_res_low_obs in example Corrected spelling of _refine_analyze.Luzzatti_coordinate_error_obs in example Corrected _geom_hbond.atom_site_label_id_D to _geom_hbond.atom_site_id_D in example Corrected _geom_hbond.atom_site_label_id_H to _geom_hbond.atom_site_id_H in example Corrected _geom_hbond.atom_site_label_id_A to _geom_hbond.atom_site_id_A in example Corrected _entry_link.description to _entry_link.details Corrected _DIFFRN_SCALE_GROUP to DIFFRN_SCALE_GROUP in description Corrected _refine_ls_restr_ncs.model_details to _refine_ls_restr_ncs.ncs_model_details in example Corrected _refln.observed_criterion to _reflns.observed_criterion in description Corrected _struct_biol_view.view_id to _struct_biol_view.id in example Corrected _chem_comp_link.id to _chem_comp_link.link_id in example Corrected _chem_comp_link.comp_type_1 to _chem_comp_link.type_comp_1 Corrected _chem_comp_link.comp_type_1 to _chem_comp_link.type_comp_1 Corrected _entry_link.link_id to _entry_link.entry_id in description Changes (JDW): Corrections to REFINE_HIST category example and removal of a few misplaced colons. Changes (PMDF): + Removed occurrance of two or more blank lines + Enforced rule of no apostrophes around values for _item_sub_category.id + Enforced rule of no apostrophes around values for_item_default.value + Enforced rule of no apostrophes around values for_item.mandatory_code and fixed one alignment problem + Enforced rule of no apostrophes around values for _item_related.function_code and fixed a few alignment problems + Added _item.mandatory_code for _diffrn_refln.wavelength_id + Changed cifdic.c94 to cif_core.dic in _item_aliases.dictionary everywhere + Changed 2.0 to 2.0.1 in _item_aliases.version everywhere + Changed to consistent usage of kelvins instead of kelvin, got rid of capitalized versions + Removed capitalized usages of angstroms + Enforced rule of no apostrophes around values for _item_units.code + Fixed alignment problems with a few _category_key.name values Changes (PMDF): + Editorial changes in light of proof-reading by B. McMahon and I.D. Brown + No data names or enumeration values have changed, with the exception of the addition of the enumeration value 'other' to exptl.method + The bulk of the changes, which are too numerous to list there, were fixing spelling and grammar errors, and providing missing definitions + In a few cases, data definitions were reworded for clarity + Replaced erroneous occurances of Y~calc~ with Y~obs~ in the defintions of weighted R factors (Ian Tickle) Changes (JDW): + Integrated new definitions and extensions to existing categories. Additional data definitions submitted by Kim Henrick. Content of phasing definitions reviewed by Paula Fitgerald. Content of refinement definitions reviewed by Dale Tronrud. Editorial review by Helen Berman, John Westbrook, and Paula Fitzgerald. New Items included in this version: _phasing_MIR.d_res_high, _phasing_MIR.d_res_low, _phasing_MIR.FOM, _phasing_MIR.FOM_acentric, _phasing_MIR.FOM_centric, _phasing_MIR.reflns, _phasing_MIR.reflns_acentric, _phasing_MIR.reflns_centric, _phasing_MIR.reflns_criterion, _phasing_MIR_der.power_acentric, _phasing_MIR_der.power_centric, _phasing_MIR_der.R_cullis_acentric, _phasing_MIR_der.R_cullis_anomalous, _phasing_MIR_der.R_cullis_centric, _phasing_MIR_der.reflns_acentric, _phasing_MIR_der.reflns_anomalous, _phasing_MIR_der.reflns_centric, _phasing_MIR_der_site.occupancy_anom, _phasing_MIR_der_site.occupancy_anom_su, _phasing_MIR_der_site.occupancy_iso, _phasing_MIR_der_site.occupancy_iso_su, _phasing_MIR_shell.FOM_acentric, _phasing_MIR_shell.FOM_centric, _phasing_MIR_shell.reflns_acentric, _phasing_MIR_shell.reflns_anomalous, _phasing_MIR_shell.reflns_centric, _refine.correlation_coeff_Fo_to_Fc, _refine.correlation_coeff_Fo_to_Fc_free, _refine.overall_SU_B, _refine.overall_SU_ML, _refine.overall_SU_R_Cruickshank_DPI, _refine.overall_SU_R_free, _refine.overall_FOM_free_R_set, _refine.overall_FOM_work_R_set, _refine_analyze.RG_d_res_high, _refine_analyze.RG_d_res_low, _refine_analyze.RG_free, _refine_analyze.RG_work, and _refine_analyze.RG_free_work_ratio. + New categories included in this version: REFINE_FUNCT_MINIMIZED,REFINE_LS_RESTR_TYPE, REFLN_SYS_ABS. + Modification of examples for _refine_ls_restr.type + Contributed editorial and typographical corrections. + Corrected incomplete keys in categories PHASING_MAD_SET and DATABASE_PDB_REV_RECORD. + _exptl.method enumerations moved to examples. + Added database codes for RCSB and EBI. + Fixed item examples in _publ_body.label. Changes (JDW): + Updated enumerations for _database_PDB_rev.mod_type. + Updated enumerations for _struct_conn_type.id + Corrected data type of _refine_ls_shell.percent_reflns_obs from int to float + Updated preliminary description of _database_PDB_rev.status. + Changed regular expression for float to accept trailing decimal (ie. dd.) + Add () to regular expressions for code and ucode. + Added L-saccharide, D-saccharide, saccharide to enumerants for _chem_comp.type to handle monosaccarided components where linking cannot be inferred. Changes (JDW): + Relax regular expression for atom names to accept blanks in atom names in order to support nomenclature used in many existing macromolecular data files. Data type "atcode" has been assigned to _chem_comp_atom.atom_id, _atom_site.auth_atom_id and all related items. Changes (JDW): + Changed working name and packaging of dictionary. + _reflns_shell_number_possible range data type error fixed + Fix syntax errors in category examples. + Remove nonsense zero value default values + Remove all default values from *_esd items + Make _atom_site.label_* mandatory + Make _atom_site.auth_asym_id mandatory + Make _software.citation_id optional Changes (JDW): + Changed data type of _refine.ls_redundancy_reflns_all, _refine.ls_redundancy_reflns_obs, _refine_ls_shell.redundancy_reflns_all, _refine_ls_shell.redundancy_reflns_obs from int to float. Changes (JDW): + The following data items added to maintain data item correspondence with the CIF CORE dictionary V 2.3. All aliases in section 1 updated to version 2.3. _atom_site.adp_type _atom_site.refinement_flags _atom_site.refinement_flags_adp _atom_site.refinement_flags_occupancy _atom_site.refinement_flags_posn _atom_sites.special_details _atom_type.scat_dispersion_source _audit_link.block_code _audit_link.block_description _cell.reciprocal_angle_alpha _cell.reciprocal_angle_beta _cell.reciprocal_angle_gamma _cell.reciprocal_angle_alpha_esd _cell.reciprocal_angle_beta_esd _cell.reciprocal_angle_gamma_esd _cell.reciprocal_length_a _cell.reciprocal_length_b _cell.reciprocal_length_c _cell.reciprocal_length_a_esd _cell.reciprocal_length_b_esd _cell.reciprocal_length_c_esd _cell.special_details _chemical.absolute_configuration _chemical.melting_point_gt _chemical.melting_point_lt _chemical.optical_rotation _chemical.properties_biological _chemical.properties_physical _chemical.temperature_decomposition _chemical.temperature_decomposition_esd _chemical.temperature_decomposition_gt _chemical.temperature_decomposition_lt _chemical.temperature_sublimation _chemical.temperature_sublimation_esd _chemical.temperature_sublimation_gt _chemical.temperature_sublimation_lt _citation.database_id_CSD _database.CSD_history _database.code_CAS _database.code_CSD _database.code_ICSD _database.code_MDF _database.code_NBS _database.code_PDB _database.code_PDF _database.code_depnum_ccdc_fiz _database.code_depnum_ccdc_journal _database.code_depnum_ccdc_archive _diffrn.ambient_pressure _diffrn.ambient_pressure_esd _diffrn.ambient_pressure_gt _diffrn.ambient_pressure_lt _diffrn.ambient_temperature _diffrn.ambient_temperature_esd _diffrn.ambient_temperature_gt _diffrn.ambient_temperature_lt _diffrn_attenuator.material _diffrn_detector.area_resol_mean _diffrn_detector.dtime _diffrn_refln.class_code _diffrn_refln.intensity_u _diffrn_reflns.av_unetI/netI _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.av_sgI/I _diffrn_reflns_class.av_uI/I _diffrn_reflns_class.code _diffrn_reflns_class.description _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.number _diffrn_source.take-off_angle _diffrn_standards.scale_u _exptl_crystal.colour_lustre _exptl_crystal.colour_modifier _exptl_crystal.colour_primary _exptl_crystal.density_meas _exptl_crystal.density_meas_esd _exptl_crystal.density_meas_gt _exptl_crystal.density_meas_lt _exptl_crystal.density_meas_temp _exptl_crystal.density_meas_temp_esd _exptl_crystal.density_meas_temp_gt _exptl_crystal.density_meas_temp_lt _geom_bond.valence _publ_author.id_iucr _refine.ls_R_factor_gt _refine.ls_goodness_of_fit_gt _refine.ls_goodness_of_fit_ref _refine.ls_shift/esd_max _refine.ls_shift/esd_mean _refine.ls_shift/su_max _refine.ls_shift/su_max_lt _refine.ls_shift/su_mean _refine.ls_shift/su_mean_lt _refine_ls_class.code _refine_ls_class.d_res_high _refine_ls_class.d_res_low _refine_ls_class.R_factor_gt _refine_ls_class.R_factor_all _refine_ls_class.R_Fsqd_factor _refine_ls_class.R_I_factor _refine_ls_class.wR_factor_all _refln.class_code _refln.d_spacing _refln.include_status _refln.mean_path_length_tbar _refln.observed_status _refln.sint/lambda _reflns.Friedel_coverage _reflns.number_gt _reflns_class.code _reflns_class.description _reflns_class.d_res_high _reflns_class.d_res_low _reflns_class.number_gt _reflns_class.number_total _reflns_class.R_factor_all _reflns_class.R_factor_gt _reflns_class.R_Fsqd_factor _reflns_class.R_I_factor _reflns_class.wR_factor_all _reflns_shell.meanI_over_sigI_gt _reflns_shell.meanI_over_uI_all _reflns_shell.meanI_over_uI_gt _reflns_shell.number_measured_gt _reflns_shell.number_unique_gt _reflns_shell.percent_possible_gt _reflns_shell.Rmerge_F_gt _reflns_shell.Rmerge_I_gt _space_group.crystal_system _space_group.id _space_group.IT_number _space_group.name_Hall _space_group.name_H-M_alt _space_group_symop.id _space_group_symop.operation_xyz _space_group_symop.sg_id _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.B _valence_param.details _valence_param.id _valence_param.ref_id _valence_param.Ro _valence_ref.id _valence_ref.reference Changes (BM): 2005-03-03 Editorial changes to accompany International Tables Volume G publication (B. McMahon): + Fixed broken example loop for _phasing_MAD_ratio.* + Expanded the definitions for _phasing_MIR_der_refln.HL_A_iso (and B, C and D terms) and provided literature reference + Abbreviation .FOM (for figure-of-merit) consistently rendered lowercase + Expanded the definitions for _refine.solvent_model_param_bsol (and *_ksol) and provided literature reference + Rearranged the order of entries in the REFINE_ANALYZE category to preserve strict alphabetisation + Removed _refine_ls_restr_type.U_sigma_weights from example in REFINE_LS_RESTR_TYPE category + Commented out the incorrect example for the CHEM_COMP_LINK category + For the example in the ENTITY_NAME_SYS category supplied the EC number and the systematic name "water"; also trimmed the irrelevant last line of the definition. + Changed the vague 'x,x-pyranoside' example of _entity_name_sys.name to 'hydroquinone-beta-D-pyranoside' and matched this with 'arbutin' for _entity_name_com.name + Removed the CAVEAT and REMARK terms (and PDB code trailers) from the contents pf the _database_PDB_caveat.* and *_remark.* examples in accordance with current PDB practice + Updated reference to Tickle et al. in _refine_analyze.RG_free_work_ratio + Fixed few minor typos + Cosmetic reflowing of textual examples to aid typesetting + Added Engh & Huber and Priestle references to example details + Changed upper enumeration limit of _atom_site_attached_hydrogens to 8 in line with current Core dictionary + Added URL of PDB format description to _database_PDB_rev.mod_type + Extended enumeration list of _publ.requested_category for Acta E papers + Updated definition of _refine.ls_abs_structure_Flack and *_Rogers to reflect the more correct wording of the current Core dictionary. + Added _item_range.maximum and *minimum to _refine.ls_abs_structure_Rogers in line with new wording of definition. Changes (NJA): 2005-03-03 + Commented out duplicate save frames for following items with _item_aliases.version 2.0.1: _atom_site.refinement flags, _database.code_CAS, _database.code_CSD _database.code_ICSD, _database.code_MDF, _database.code_NBS _database.code_PDF, _diffrn.ambient_pressure, _diffrn.ambient_pressure.esd _diffrn_detector.dtime, _exptl_crystal.density.meas _exptl_crystal.density_meas_temp, _refln.mean_path_length_tbar Changes (BM): 2005-03-03 + Fixed erroneous _item.name in save__diffrn.ambient_pressure_esd + Removed erroneous aliases to *_esd quantities in coreCIF 2.3: _cell_reciprocal_angle_alpha_esd, _cell_reciprocal_angle_beta_esd _cell_reciprocal_angle_gamma_esd, _cell_reciprocal_length_a_esd _cell_reciprocal_length_b_esd, _cell_reciprocal_length_c_esd _chemical_temperature_decomposition_esd _chemical_temperature_sublimation_esd _diffrn.ambient_pressure_esd, _diffrn_ambient_temperature_esd _exptl_crystal_density_meas_esd, _exptl_crystal_density_meas_temp_esd + Removed redundant aliases: _cell.special_details ( = _cell.details) _diffrn.ambient_temperature ( = _diffrn.ambient_temp) _refine.ls_shift/esd_max ( = _refine.ls_shift_over_esd_max) _refine.ls_shift/esd_mean ( = _refine.ls_shift_over_esd_mean) _refln.observed_status ( = _refln.status) _refln.sint/lambda ( = _refln.sint_over_lambda) + Changed _refine.ls_shift/su_max to _refine.ls_shift_over_su_max and likewise for *_lt, *_mean and *_max_lt Changes (NJA): 2005-03-07 + Changed _reflns.class_d_res_low to _reflns_class.d_res_low in description of _reflns_class.wR_factor_all + Added [][] to _atom_sites.Cartn_transf_matrix, _diffrn_reflns.transf_matrix and _diffrn_orient_matrix.UB for consistency throughout. + Changed _chem_comp_link.type_1 and _2 to _chem_comp_link.type_comp_1 and 2 in _chem_link_angle.atom_id_1 and _2 + Changed all occurences of _diffrn.ambient_temperature to _diffrn.ambient_temp + Changed _diffrn_reflns.class_code to _diffrn_reflns_class.code in _diffrn_refln.class_code + Changed _geom_bond.distance to _geom_bond.dist in description of _geom_bond.valence. + Changed _refln.observed_status to _refln.status in refln.include_status + Changed _reflns.special_details to _reflns.details in _reflns.number_gt and _reflns_class.number_gt + Created new entry for _reflns.threshold_expression, as no entry existed and many item descriptions referred to _reflns_threshold_expression (these were then changed to _reflns.threshold_expression). + Changed _struct_mon_prot.alt_id, _struct_mon_prot.asym_id, _struct_mon_prot.comp_id and _struct_mon_prot.seq_id to _struct_mon_prot.label_alt_id, _struct_mon_prot.label_asym_id, _struct_mon_prot.label_comp_id and _struct_mon_prot.label_seq_id in Example 1 of _struct_mon_prot. + Changed _struct_site_view.view_id to _struct_site_view.id in Example 1 of _struct_site_view. Changes (JDW) 2005-03-08 + Changed related references to _diffrn.ambient_temperature to _diffrn.ambient_temp + Changed related references to _refln.observed_status to _refln.status + Restore original case to FOM - although case is not an issue for mmCIF it is an issue for XML translations. Changes (JDW) 2005-04-06 + Added mandatory code _cell.reciprocal_angle_beta Internal dates used for housekeeping prior to release 2005-04-13 Changes (NJA) 2005-04-13 + Minor corrections to spelling and punctuation. + pdb_group definition: Brookhaven Protein Data Bank changed to Protein Data Bank. 2005-04-14 Changes (NJA) 2005-04-14 + Minor corrections to spelling and punctuation. + _atom_sites.solution_* descriptions edited so each appropriate to the particular data name. +_chem_comp.formula description edited to match that in core dictionary +_chem_comp.three_letter_code: several typing errors in amino-acid and base names corrected. +_chem_comp_atom.model_Cartn_z: 'The x component ...' changed to 'The z component...' +_chemical.melting_point_* descriptions edited so each appropriate to the particular data name. +_chemical.temperature_decomposition_* descriptions edited so each appropriate to the particular data name. +_chemical.temperature_sublimation_* descriptions edited so each appropriate to the particular data name. 2005-04-15 Changes (NJA) 2005-04-15 + Minor corrections to spelling and punctuation. +_citation.journal_id_CSD description, Brookhaven Protein Data Bank changed to Protein Data Bank. +_database.code_* entries edited so each is relevant to the particular data name +_database_PDB_matrix.scale[3][3]: description changed from 'The [1][1] element of the PDB SCALE matrix.' to 'The [3][3] element of the PDB SCALE matrix.' +_diffrn.ambient_pressure_gt and _lt, descriptions edited so each is relevant to the particular data name. +_diffrn.ambient_temp_gt and _lt, descriptions edited so each is relevant to the particular data name. +_diffrn_attenuator.scale description changed to match that in the core dictionary. +_diffrn_radiation_wavelength.id: _diffrn_radiation_wavelength in description changed to _diffrn_radiation_wavelength.wavelength +_diffrn_reflns_class.av_sgI/I description [sum|u(net I)|/sum|net I|] changed to [sum|sigma(net I)|/sum|net I|] +_diffrn_reflns_class.d_res_high and _low descriptions changed to match those in the core dictionary +diffrn_source Example 1 _diffrn_source.power '50 kw, 180 mA' changed to _diffrn_source.power 50 and _diffrn_source.current 180 +_exptl_crystal.density_Matthews year of reference corrected from 1960 to 1968 +_exptl_crystal.density_meas_gt and _lt descriptions edited so each is relevant to the particular data name. +_exptl_crystal.density_meas_temp_gt and _lt descriptions edited so each is relevant to the particular data name. +geom_contact and geom_bond Example 1 year for reference corrected from 1991 to 1992 +_phasing_MAD_ratio.d_res_high and low ; _phasing_MAD_set.d_res_high and _low; _phasing_MIR.d_res_high and low; _phasing_MIR_der.d_res_high and low; _phasing_MIR_der_shell.d_res_high and low; _phasing_MIR_shell.d_res_high and low and _refine.ls_d_res_high and low rephrased to correspond to similar terms in the core dictionary. +Spelling of Lattman corrected in references to Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. +Temperature factor replaced by displacement parameter throughout. +refine Example 2 _refine.ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0004F^2^)' split into _refine.ls_weighting_scheme and _refine.ls_weighting_details +_refine.ls_extinction_coef and _refine.ls_extinction_method reference to Becker and Coppens corrected to 129-147, 148-153 (is two articles). +_refine.ls_restrained_S_all and _obs: Y~calc~ = the observed coefficients changed toY~calc~ = the calculated coefficients 2005-04-18 Changes (NJA) 2005-04-18 + Minor corrections to spelling and punctuation. + temperature factor changed to displacement parameter throughout + _refine_ls_class.R_factor_all 'and for significantly intense reflections (see _reflns.threshold_expression) ' removed from description. + _refine_ls_class.R_factor_gt 'for all reflections' removed from description. + _refine_ls_class.d_res_high and _low, _refine_analyze.RG_d_res_high and _low, _refine_ls_shell.d_res_high and _low, _reflns.d_resolution_high and low, _reflns_class.d_res_high and _low, _reflns_shell.d_res_high and _low definitions edited to match related definitions in the core dictionary + _refln.intensity_calc _meas, _sigma edited to match corresponding entries in the core dictionary + _reflns.Friedel_coverage in description _reflns_number_total changed to _reflns.number_all. + _reflns_class.R_factor_all 'and for significantly intense reflections (see _reflns.threshold_expression)' removed from description. + _reflns_class.R_factor_gt 'all reflections, and for' removed from description + _reflns_class.number_total in description: _reflns_special_details changed to _reflns.details 2005-04-19 Changes (NJA) 2005-04-19 + Minor corrections to spelling and punctuation. + _valence_param.ref_id description: _valence_ref_id changed to _valence_ref.id + References to International Tables updated. 2005-04-22 Changes (NJA) 2005-04-22 + _cell.reciprocal_angle_alpha, beta and gamma: descriptions edited so each appropriate to the particular data name. + _cell.reciprocal_length_a, b and c: descriptions edited so each appropriate to the particular data name. + _struct_mon_nucl.chi1 and _chi2; descriptions edited from `... sugar-base torsion angle chi...' to '... sugar-base torsion angle chi1' and '... sugar-base torsion angle chi2' 2005-05-03 Changes (NJA) 2005-05-03 + several data items *_esd edited so that the description reads 'the standard uncertainly of *', not 'the standard uncertainty of *_esd' + several DDL1 datanames in descriptions changed to DDL2 datanames 2005-05-10 Changes (NJA) 2005-05-10 + _citation.journal_id_CSD example changed from 070 to 0070 + Mursudov and Dodson (1997) references corrected + References to Cruickshank DPI updated + References to Luzzati (1952) corrected 2005-06-23 Changes (NJA) 2005-06-23 _publ_author.email added. Corrections for IT G Chapter 4.5 included. 2005-06-25 (BM) ITEM_UNITS_LIST: cosmetic changes to definitions of some units ITEM_UNITS_CONVERSION: multipliers in electrons per cubed terms fixed 2005-06-27 (BM) Some minor editorial changes to ensure consistency with latest pdbx dictionary version. Only significant change: + in _citation.id the listing for _software.citation_id has _item.mandatory_code changed to "no" to match the value in save__software.citation_id and to match pdbx Changes (jdw): + Added category groups to audit_link, diffrn_reflns_class, refine_ls_class, reflns_class, space_group, space_group_symop, valence_param, valence_ref. Changes (jdw): + Make all key items mandatory. §                                   atom_siteatom_site_anisotropatom_sitesatom_sites_altatom_sites_alt_ensatom_sites_alt_genatom_sites_footnoteatom_typeauditaudit_authoraudit_conformaudit_contact_authoraudit_linkcellcell_measurementcell_measurement_reflnchem_compchem_comp_anglechem_comp_atomchem_comp_bondchem_comp_chirchem_comp_chir_atomchem_comp_linkchem_comp_planechem_comp_plane_atomchem_comp_torchem_comp_tor_valuechem_linkchem_link_anglechem_link_bondchem_link_chirchem_link_chir_atomchem_link_planechem_link_plane_atomchem_link_torchem_link_tor_valuechemicalchemical_conn_atomchemical_conn_bondchemical_formulacitationcitation_authorcitation_editorcomputingdatabasedatabase_2database_PDB_caveatdatabase_PDB_matrixdatabase_PDB_remarkdatabase_PDB_revdatabase_PDB_rev_recorddatabase_PDB_tvectdiffrndiffrn_attenuatordiffrn_detectordiffrn_measurementdiffrn_orient_matrixdiffrn_orient_reflndiffrn_radiationdiffrn_radiation_wavelengthdiffrn_reflndiffrn_reflnsdiffrn_reflns_classdiffrn_scale_groupdiffrn_sourcediffrn_standard_reflndiffrn_standardsentityentity_keywordsentity_linkentity_name_comentity_name_sysentity_polyentity_poly_seqentity_src_genentity_src_natentryentry_linkexptlexptl_crystalexptl_crystal_faceexptl_crystal_growexptl_crystal_grow_compgeomgeom_anglegeom_bondgeom_contactgeom_hbondgeom_torsionjournaljournal_indexphasingphasing_MADphasing_MAD_clustphasing_MAD_exptphasing_MAD_ratiophasing_MAD_setphasing_MIRphasing_MIR_derphasing_MIR_der_reflnphasing_MIR_der_shellphasing_MIR_der_sitephasing_MIR_shellphasing_averagingphasing_isomorphousphasing_setphasing_set_reflnpublpubl_authorpubl_bodypubl_manuscript_inclrefinerefine_B_isorefine_analyzerefine_funct_minimizedrefine_histrefine_ls_classrefine_ls_restrrefine_ls_restr_ncsrefine_ls_restr_typerefine_ls_shellrefine_occupancyreflnrefln_sys_absreflnsreflns_classreflns_scalereflns_shellsoftwarespace_groupspace_group_symopstructstruct_asymstruct_biolstruct_biol_genstruct_biol_keywordsstruct_biol_viewstruct_confstruct_conf_typestruct_connstruct_conn_typestruct_keywordsstruct_mon_detailsstruct_mon_nuclstruct_mon_protstruct_mon_prot_cisstruct_ncs_domstruct_ncs_dom_limstruct_ncs_ensstruct_ncs_ens_genstruct_ncs_operstruct_refstruct_ref_seqstruct_ref_seq_difstruct_sheetstruct_sheet_hbondstruct_sheet_orderstruct_sheet_rangestruct_sheet_topologystruct_sitestruct_site_genstruct_site_keywordsstruct_site_viewsymmetrysymmetry_equivvalence_paramvalence_ref    cartesian_coordinatecartesian_coordinate_esdcell_anglecell_angle_esdcell_lengthcell_length_esdfractional_coordinatefractional_coordinate_esdmatrixmiller_indexmm_atom_site_auth_labelmm_atom_site_labelvectoru(n    %               %%%%%%%%%""" %%%%%%%%%""""!       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 inclusive_groupatom_groupaudit_groupcell_groupchemical_groupchem_comp_groupchem_link_groupcitation_groupcomputing_groupcompliance_groupdatabase_groupdiffrn_groupentity_groupentry_groupexptl_groupgeom_groupiucr_grouppdb_groupphasing_grouprefine_grouprefln_groupstruct_groupsymmetry_groupru.inclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_grouprF?`5LHe?bvM9?JM²/2Nb< Categories that belong to the macromolecular dictionary. Categories that describe the properties of atoms. Categories that describe dictionary maintenance and identification. Categories that describe the unit cell. Categories that describe chemical properties and nomenclature. Categories that describe components of chemical structure. Categories that describe links between components of chemical structure. Categories that provide bibliographic references. Categories that describe the computational details of the experiment. Categories that are included in this dictionary specifically to comply with previous dictionaries. Categories that hold references to entries in databases that contain related information. Categories that describe details of the diffraction experiment. Categories that describe chemical entities. Categories that pertain to the entire data block. Categories that hold details of the experimental conditions. Categories that hold details of molecular and crystal geometry. Categories that are used for manuscript submission and internal processing by the staff of the International Union of Crystallography. Categories that pertain to the file-format or data-processing codes used by the Protein Data Bank. Categories that describe phasing. Categories that describe refinement. Categories that describe the details of reflection measurements. Categories that contain details about the crystallographic structure. Categories that describe symmetry information.u codeucodelineulinetextintfloatnameidnameanyyyyy-mm-dduchar3uchar1symopatcodecharucharcharucharcharnumbnumbucharucharcharcharucharucharcharchar_s''//1C! -%9-[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-?[0-9]+-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+[_A-Za-z0-9]+.*[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9][+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9][+]?[A-Za-z0-9]([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_.B4F3qf.0=.//â5 code item types/single words ... code item types/single words (case insensitive) ... char item types / multi-word items ... char item types / multi-word items (case insensitive)... text item types / multi-line text ... int item types are the subset of numbers that are the negative or positive integers. float item types are the subset of numbers that are the floating numbers. name item types take the form... idname item types take the form... A catch all for items that may take any form... Standard format for CIF dates. data item for 3 character codes data item for 1 character codes symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. Character data type for atom names ...ee(      centimetresmillimetresnanometresangstromspicometresfemtometresreciprocal_metresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresnanometres_squaredangstroms_squared8pi2_angstroms_squaredpicometres_squarednanometres_cubedangstroms_cubedpicometres_cubedkilopascalsgigapascalshoursminutessecondsmicrosecondsdegreesdegrees_per_minutecelsiuskelvinselectronselectrons_squaredelectrons_per_nanometres_cubedelectrons_per_angstroms_cubedelectrons_per_picometres_cubedkilowattsmilliampereskilovoltsmegagrams_per_cubic_metrepixels_per_millimetrearbitraryg(11111((/(&&&    DCD centimetres (metres * 10^( -2))millimetres (metres * 10^( -3))nanometres (metres * 10^( -9))angstroms (metres * 10^(-10))picometres (metres * 10^(-12))femtometres (metres * 10^(-15))reciprocal metres (metres^(-1))reciprocal centimetres ((metres * 10^( -2))^(-1))reciprocal millimetres ((metres * 10^( -3))^(-1))reciprocal nanometres ((metres * 10^( -9))^(-1))reciprocal angstroms ((metres * 10^(-10))^(-1))reciprocal picometres ((metres * 10^(-12))^(-1))nanometres squared (metres * 10^( -9))^2angstroms squared (metres * 10^(-10))^28pi^2 * angstroms squared (metres * 10^(-10))^2picometres squared (metres * 10^(-12))^2nanometres cubed (metres * 10^( -9))^3angstroms cubed (metres * 10^(-10))^3picometres cubed (metres * 10^(-12))^3kilopascalsgigapascalshoursminutessecondsmicrosecondsdegrees (of arc)degrees (of arc) per minutedegrees (of temperature) Celsiusdegrees (of temperature) Kelvinelectronselectrons squared electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3)) electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3)) electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))kilowattsmilliampereskilovoltsmegagrams per cubic metrepixels per millimetre arbitrary system of units.stU********************************************************************/**//*///-+******xyzU1.0E+011.0E+071.0E+081.0E+101.0E+131.0E-011.0E+061.0E+071.0E+091.0E+121.0E-071.0E-061.0E+011.0E+031.0E+061.0E-081.0E-071.0E-011.0E+021.0E+051.0E-101.0E-091.0E-031.0E-021.0E+031.0E-131.0E-121.0E-061.0E-051.0E-031.0E-011.0E-071.0E-081.0E-101.0E+011.0E-061.0E-071.0E-091.0E+071.0E+061.0E-011.0E-031.0E+081.0E+071.0E+011.0E-021.0E+101.0E+091.0E+031.0E+011.0E+021.0E+061.0E-021.0E+0478.95681.0E-061.0E-041.0E+031.0E+091.0E-031.0E+061.0E-091.0E-061.0E-061.0E+066.0E+013.6E+033.6E+096.0E+016.0E+016.0E+073.6E+036.0E+011.0E+063.6E+096.0E+071.0E+06273.0273.01.0E+031.0E+091.0E-031.0E+061.0E-091.0E-06oU   centimetrescentimetrescentimetrescentimetrescentimetresmillimetresmillimetresmillimetresmillimetresmillimetresnanometresnanometresnanometresnanometresnanometresangstromsangstromsangstromsangstromsangstromspicometrespicometrespicometrespicometrespicometresfemtometresfemtometresfemtometresfemtometresfemtometresreciprocal_centimetresreciprocal_centimetresreciprocal_centimetresreciprocal_centimetresreciprocal_millimetresreciprocal_millimetresreciprocal_millimetresreciprocal_millimetresreciprocal_nanometresreciprocal_nanometresreciprocal_nanometresreciprocal_nanometresreciprocal_angstromsreciprocal_angstromsreciprocal_angstromsreciprocal_angstromsreciprocal_picometresreciprocal_picometresreciprocal_picometresreciprocal_picometresnanometres_squarednanometres_squaredangstroms_squaredangstroms_squaredangstroms_squaredpicometres_squaredpicometres_squarednanometres_cubednanometres_cubedangstroms_cubedangstroms_cubedpicometres_cubedpicometres_cubedkilopascalsgigapascalshourshourshoursminutesminutesminutessecondssecondssecondsmicrosecondsmicrosecondsmicrosecondscelsiuskelvinselectrons_per_nanometres_cubedelectrons_per_nanometres_cubedelectrons_per_angstroms_cubedelectrons_per_angstroms_cubedelectrons_per_picometres_cubedelectrons_per_picometres_cubedafU     millimetresnanometresangstromspicometresfemtometrescentimetresnanometresangstromspicometresfemtometrescentimetresmillimetresangstromspicometresfemtometrescentimetresmillimetresnanometrespicometresfemtometrescentimetresmillimetresnanometresangstromsfemtometrescentimetresmillimetresnanometresangstromspicometresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsangstroms_squaredpicometres_squarednanometres_squaredpicometres_squared8pi2_angstroms_squarednanometres_squaredangstroms_squaredangstroms_cubedpicometres_cubednanometres_cubedpicometres_cubednanometres_cubedangstroms_cubedgigapascalskilopascalsminutessecondsmicrosecondshourssecondsmicrosecondshoursminutesmicrosecondshoursminutessecondskelvinscelsiuselectrons_per_angstroms_cubedelectrons_per_picometres_cubedelectrons_per_nanometres_cubedelectrons_per_picometres_cubedelectrons_per_nanometres_cubedelectrons_per_angstroms_cubede#DMEMFMGMHMIMJMKMLMMMNMOMPMQMRMSMTMUMVMWMXMYMZM[M\M]M mmcif_std.dic are the subset of numbers that are the negative or positive integers. float item types are the subset of numbers that are the floating numbers. name item types take the form... idname item types take the form... A catch all for items that may take any form... Standard format for CIF dates. data item for 3 character codes data item for 1 character codes symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. Character data type for atom names ...ee(       %(4 D  PKLœ  ¨ ÈÜì$$$ 4HH|-0¬  ¸ H}€È Ø  äKL0  < \DD /0Ð `ììL \  h KL´  À  à !$  ( BDl -0œ  ¨ 8 z|´ Ä  Ð KL  (  H BDŒ /0¼ L T d  pKL¼  ÈÜø  00L l„   ¬ <st° À  ÌKL  $888pŒ¤  Ä T\ l  xKLÄ  Ðä $00T tŒ¨  ´ Dst¸ È  ÔKL   ,@88x”¬  Ì \d t  €KLÌ  Øì ,00\ |”°  ¼ LstÀ Ð  ÜKL(  4H88€œ´  Ô dRT¸ È  ÔKL   ,Hd€$$¤¸ ÈHH-0@  L Ü}€\ l  xKLÄ  ÐìDD0/0` ðóôä ô  KLL  Xt¬!$Ðä ôBD8-0h  t z|€   œKLè  ôBDT/0„   ´  À  Ì78   !$4 H X è ƒ„l  x  „ /0´  À Ü ð  ü (($ 8 <<t {|ð € ÖØX h  tKLÀ  Ì ì¼¼¨‰Œ4D  P ày|\ l  xKLÄ  Ð ðÌ̼‹ŒHX èÖØÀ Ð  ÜKL(  4 T¼¼‰Œœ¬  ¸ Hy|Ä Ô  àKL,  8 XÌÌ$‹Œ°À PÖØ( 8  DKL  œ ¼¼¼x‰Œ    °y|, <  HKL”    ÀÌÌŒ‹Œ( ¸ÖØ    ¬ KLø    $ ¼¼à ‰Œl  x y|„ ”   KLì  ø ÌÌ䋌p€ ÖØè ø  KLP  \ |¼¼8‰ŒÄÔ  à py|ì ü  KLT  ` €ÌÌL‹ŒØè xÖØP `  lKL¸  Ä ä¼¼ ‰Œ,<  H Øy|T d  pKL¼  È èÌÌ´‹Œ@P à    KLh  t¼¼L ‰ŒØ è  ô „ y|    KLh  t  ÌÌ\ ‹Œè ø ˆ  ¨ ¸  ÄKL  8¼¼ô‰Œ€  Œ y|˜ ¨  ´KL   (ÌÌô‹Œ€   @ P  \KL¨  ´Ð¼¼Œ‰Œ(  4 Äy|@ P  \KL¨  ´ÐÌÌœ‹Œ(8 È è ø  KLP  \x¼¼4‰ŒÀÐ  Ü ly|è ø  KLP  \xÌÌD‹ŒÐà p     ¬ KLø    ¼¼Ü ‰Œh x  „  y|    ¬ KLø   ÌÌ싌xˆ  8 H  TKL   ¬È¼¼„‰Œ   , ¼y|8 H  TKL   ¬ÈÌÌ”‹Œ 0 Ày|< L  XKL¤  °ÄÔ"$ø ¤ÉÌp  |  ˆ˜  ¤¸Ì%(ô ,<<h øçèà  ì  ø/0(  4 TîðD Ôçè¼Ì  Ø58   <eh¤ 4çè  (  4 /0d  p   îð€ ‹Œœ  ¨  ´/0ä  ð   0„´  À  Ì/0ü  %(0D T ä24 ( 8/0h  t¤ ´ Ô t ‚„ˆ  ”   °  ¼'(äø "$,@  Lh"$Œ ÒÔð  ü  78@  L l€ ¨° @y|¼  È  Ô9<   <P `x€ .0@  L  X/0ˆ  ”$$¸Ì Ü lÜÜH  T  ` /0  œ  ¨ !$Ì à ð € ®°0  <  H /0x  „  ¤ ¸  Ä à    z|   ( KLt  € œ ° À 00ð  ( H  T ästX h  tKLÀ  Ì88 8!$\ ìz|h x  „KLÐ  Üø  00L l„ ¤  ° @st´ Ä  ÐKL  (88`|”!$¸ Hz|Ä Ô  àKL,  8Th x00¨ Èà     œst    ,KLx  „88¼Øð!$ ¤ÚÜ€  Œ  ˜/0È  Ôìü Œùüˆ  ”   /0Ð  Üô ÍÐè[\D,,p     ,  8/0h  t\\ì  (@\ ì     /0L  X t |”¨  ´Èà p½À0@  L58„  ¬z|( H\  h€   0®°à ð /00  <X`xŒ  ˜¬Ä TWX¬  ¸  Ä/0ô  (  4DX èy|d  p  |Œ  ˜®° H d x  „ œ ¸ Háä ,  <  HKL ”     ¬ È Ü  ì   $  0 Àux 8  H  TKL    ¬ È à p‰Œ ü     /0 D  P #$ t  ˆ  ” tt  (( 0 '( X  h ø    ˜  ¤  ° /0 à  ì '(   (  4 #$ X  l  € ˆˆ  ˜‘” ,  8  D/0 t  €-0 ° Ä  Ð#$ ô   !$ 8 Ș˜ `  l  x/0 ¨  ´(( Ü ð  ü#$  4`` ”’” ( ¸ÕØ   œ  ¨9< ä  ð  $  4!$ X ` 𦨠˜  ¤  ° À  Ì ä ü(( $ 8  H ؃„ \  l  |/0 ¬  ¸(( à ô  << @{| ¼ Lpp ¼  È  Ô/0    0 D  T p „   ¤ À PÖØ (  8  DKL   œ ¼ Ü ð  ¼¼ ¼‰Œ H X  d ô}€ t  „  KL Ü  è ÌÌ Ô‹Œ ` p ÖØ Ø  è  ô KL @  L  l  Œ     ° ¼¼ l ‰Œ ø     ¤}€ $  4  @KL Œ  ˜ ¸ÌÌ „‹Œ   °ÖØ ˆ  ˜  ¤KL ð  ü  < P  `¼¼ ‰Œ ¨ ¸  Ä T}€ Ô  ä  ðKL <  H hÌÌ 4‹Œ À Ð `ÖØ 8  H  TKL    ¬ Ì ì  ¼¼ ̉Œ X h  t }€ „  ”   KL ì  ø ÌÌ ä‹Œ p € ÖØ è  ø   KL P  \  |  œ  °  À ¼¼ | ‰Œ     $ ´ }€ 4  D  P KL œ  ¨  È ÌÌ ” ‹Œ  0 ÀÖØ ˜  ¨  ´KL    , L `  p¼¼ ,‰Œ ¸ È  Ô d}€ ä  ô  KL L  X xÌÌ D‹Œ Ð à p       ¬KL ø    @ T  d¼¼ ‰Œ ¬ ¼  È X}€ Ø  è  ôKL @  L hÌÌ 4‹Œ À Ð `  €    œKL è  ô  0 D  T¼¼ ‰Œ œ ¬  ¸ H}€ È  Ø  äKL 0  < XÌÌ $ ‹Œ °  À P   p  €  Œ KL Ø  ä    4  D¼¼ ‰Œ Œ œ  ¨ 8}€ ¸  È  ÔKL   , HÌÌ ‹Œ   ° @  `  p  |KL È  Ô ð  $  4¼¼ ð‰Œ | Œ  ˜ (}€ ¨  ¸  ÄKL    8ÌÌ ‹Œ    0  P  `  lKL ¸  Ä à    $¼¼ à‰Œ l |  ˆ }€ ˜  ¨  ´KL    (ÌÌ ô‹Œ €    @  P  \KL ¨  ´ Ð ð    ¼¼ Ð ‰Œ \  l  x  }€ ˆ  ˜  ¤ KL ð  ü   ÌÌ ä ‹Œ p ll l  x  „/0 ´  À à ô    8  D X p y| |  Œ  ˜KL ä  ð   4 H  X x ” $pp ”     ¬/0 Ü  è$$    0 L h  t ˆ ¤ 4bd ˜  ¨  ´KL   (( 4 H  X h øbd \  l  xKL Ä  Ð(( ø    , ¼bd   0  <KL ˆ  ”(( ¼ Ð  à ð €bdä ô  KLL  X((€” ¤´ Dbd¨ ¸  ÄKL  ((DX hx bdl |  ˆ KLÔ  à ((  , < Ì bd0 @  L KL˜  ¤ ((Ì à ð  bdô   KL\  h((¤ ´Ä Tbd¸ È  ÔKL   ,((Th xˆ kl„ ”   KLì  ø'( 4 DT äklP `  lKL¸  Ä'(ì   °kl ,  8KL„  '(¸Ì Üì |âä`  l  x9<´  À((èü  24@H ØUX0  <  H/0x  „˜¬  ¸ ÈÜ lbdÐ à  ìKL8  D((l€   0 bd” ¤  ° KLü   ((0 D T d ô bdX h  tKLÀ  Ì((ô ( ¸bd ,  8KL„  ((¸Ì Üì |bdà ð  üKLH  T((|  ° @bd¤ ´  ÀKL   ((@T dt bdh x  „KLÐ  Ü(( (8 Èbd, <  HKL”   ((ÈÜ ìü Œbdð    KLX  d((Œ  °À Phh¸ È  Ô KL  , '(T h x ˆ  hh€   œ KLè  ô '(0 @P àhhH X  dKL°  ¼'(äø  ¨ÚÜ„ ” ¤/0Ô  à&( ,GHtÝàT äÞàÄ Ô ä/0   $$DX hGH°Ýà  < L \/0Œ  ˜&(ÀÔ äGH,Ýà  œxx     ,9<h  t#$˜¬  ¸ H}€È  Ô  à9<  ( ¸êì¤  °  ¼/0ì  ø=@8%(`p ’””     ¬9<è  ô „òôx  „  /0À  Ì"$ð €vxø    /0@  Lh„  ¨Ä T~€Ô  à  ì/0  ( Hd  pŒ ¬ < :<x  „   /0À  Ì  ì   ¬ ``    $ 9<`  l ü WXT d  p KL¼  È Ü ì $$$ 4 Ä24ø    9<L  X xŒ œ"$ÀÐ `OP°  ¼  ÈØ  äô!$(< L ÜPP,  8  DT  `  l„˜#$¼Ð à pppà ð  üKLH  Th„  ÀÔ ä tppä ô  KLL  Xlˆ¤!$ÈÜ ì |ƒ„   KLh  t&(œ° ÀÔ dƒ„è ø  KLP  \&(„˜ ¨¼ Lƒ„Ð à  ìKL8  D&(l€ ¤ 4ƒ„¸ È  ÔKL   ,&(Th xŒ ƒ„  °  ¼ KL   &(< P ` t  ƒ„ˆ ˜  ¤ KLð  ü &($8 H\ 샄p €  ŒKLØ  ä&(   0D Ôƒ„X h  tKLÀ  Ì&(ô , ¼‚„@ P  \KL¨  ´%(Üð  ¤àà„ ”   KLì  ø'( 4 D'(l üÚÜØ è  ôKL@  L'(tˆ ˜'(À P ð  ü  9<D  P),|  œ00ÌÔ dº¼   ,  89<t  €”&(¼Ð à p…ˆø    9<L  X xŒ œ14ÐØ hÿh  t  €9<¼  È((ð  ¤ˆˆ,  8  D /0t  € œ ° À ®°p ,,œ  ¼ L kl¸ Ì  Ø 58   8 L \ p x QT\  h  t9<°  ¼ Üð #$$, ¼wx4  @  L/0|  ˆ  ”œ ,ðð  (  49<p  |˜¬ ¼-0ìô „¸¸<  H  T9<  œ ¼Ð àæèÈÐ `=@   ¬  ¸78ð  ü, <bd  À Pà  ì  ø9<4  @$$dx ˆ €˜  ¤  °9<ì  ø  , < Ìst@  L  X9<”   #$ÄØ è x„„ü    9<P  \%(„˜ ¨æè˜ (©¬Ô  à  ì78$  0#$Th x/0¨¸ HXX   ¬  ¸78ð  ü!$ 4 D&(l|     ,  878p  |"$ ´ Äbd(  H Ø ‡ˆ`  l  x 78°  ¼ #$à ô  <<@ T ä  ð  ü  /08  D dx  „ €”     ¬9<è  ô%(0  < ÌST   ,  8H  Tdt QTX h  tKLÀ  Ì  Øè $@T d-0” ´Ìà  ì |rtð    KLX  dt58¬Èàø ˆPPØ è  ôKL@  L  Xh„ ¤¼Ð à.0,DX  d ôqth x  „KLÐ  Üì68$<Tl üQTP `  lKL¸  Ä  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 bìKLb8  bD !$bh b€  bŒ b   b  b0  b<KLbˆ  b”"$b¸bÐ  bÜ bl¡¤b b   b,KLbx  b„24b¸bÐ  bÜ bl'(c” c¤  c°KLcü  c%(c0cH  cT cäRTc8  cD  cP9<cŒ  c˜ c(ÀÀcè cø  cKLcP  c\ cìÝàcÌ cÜ  cè KLc4  c@ cÐ ƒ„cT  c`  cl 9<c¨  c´ =@cô c cœ ËÌch  ct  c€ 9<c¼  cÈ áäc¬c´ cD¡¤cè cø c/0c8  cD),cpc„ cçècü c   cKLcd  cpcŒ c„„c  c°  c¼KLc  cc( c¸opc( c8  cDKLc  cœc° c@opc° cÀ  cÌKLc  c$c8 cÈ^`c( c8  cDKLc  cœc° c@ÙÜc c,  c8KLc„  cc¤ d4=@dt  d€  dŒ9<dÈ  dÔ ddÃÄd( d8  dDKLd  dœd° d@44dt  d€  dŒ9<dÈ  dÔ dd>@d¤ d´  dÀKLd  d d, d@ dP ),d| d”  d  d0 =@dp d€  dŒ KLdØ  dä dø d d ((dD d\  dh dø âädÜ dì  døKLdD  dPdddt#$d˜d°  d¼ dL  dT dd  dpKLd¼  dÈdÜdì.0dd4  d@ dÐ eð e  e KLeX  edexeˆ#$e¬eÄ  eÐ e`UXe¸  eÄ  eÐ/0e  e e e8  eD eTeh eøghe` ep  e|KLeÈ  eÔ ed kleÐ eà  eì KLe8  eD eÔ ppeD eT  e` KLe¬  e¸ eH èèe0  e<  eH eX  ed et e„ ,,e° eÈ  eÔ edxxeÜ eì  eøKLeD  ePedet,,e e¸  eÄ eT?@e”  e   e¬78eä  eð((ee0  e< eÌ~€eL e\  ehKLe´  eÀ*,eìe  e e †ˆe( e8  eDKLe  eœe°eÀ eP‡ˆeØ eè  eôKLe@  eLe`ep eõøeø e  eKLe`  ele€e f LLfl f|  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 u(78u`  ul!$uu¤  u°&(uØuìúüuè-0u u¨îðu˜  u¤  u°78uè  uô uu(  u4'(u\up!$u”14uÈ uXvxuÐ  uÜ  uè/0u  u$ uDuX  udu€u” u$ÄÄvè  vô  v78v8  vD((vlv€  vŒ"$v°vÄvÜŽvl vüº¼v¸  vÄ  vÐ/0v  v   v,v@  vL vÜUXv4  v@  vL/0v|  vˆvœv¬  v¸ vÈvÜ vléìvX  vd  vp9<v¬  v¸“”vLvd vô}€vt  v€  vŒ 9<vÈ  vÔ ÔÔv¨ v° v@ WXv˜  v¤  v° /0và  vì v v  v v0 vD vÔ ääv¸  vÄ  vÐ/0v  v <<vHv`vt vNPvT  v`  vl9<v¨  v´ÔÔvˆv v ääv  v  v78vT  v`uxvØ vhppvØ  vä  vð/0v   v,vDv\  vhv|v” v$ppv”  v   v¬78vä  vðvv   v,v@vX vèvx  v„  v9<vÌ  vØ9<vv v¬ÔÔv€ v  vœADvà  vìvKLvL vÜppvL  vX  vd78vœ  v¨vÀvÜ  vèvüv v¤ADvè  vô  w9<w<  wH9<w„ w¤ w4ppw¤  w°  w¼78wô  www0  w<wPwh wø®°w¨  w´  wÀ9<wü  wÙÜwäwì w|îðwl  wx  w„78w¼  wÈEHww$ w´00wä wô  w KLwL  wX wh wø 00w( w8  wD KLw  wœ w¬ w<00wl w|  wˆKLwÔ  wàwð w€00w° wÀ  wÌKLw  w$w4 wÄ00wô w  wKLw\  whwx w00w8 wH  wTKLw   w¬w¼ wL00w| wŒ  w˜KLwä  wðw w00xÀ xÐ  xÜKLx(  x4xD xÔ00x x  x KLxl  xxxˆ xíðx  x  x /0xP  x\ x| xœx°  x¼xÐ xð x€íðxp  x|  xˆ/0x¸  xÄ xä x x  x$ x8  xX xè ììxÔ  xà  xì /0x  x(  xH  xh x| 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~mp~t ~„  ~KL~Ü  ~è~ø ~ˆop~ø ~  ~KL~`  ~l~| ~ op~| ~Œ  ~˜ KL~ä  ~ð ~ ~ pp~ ~  ~ KL~h  ~t ~„ ~ ½À~Ô ~ä  ~ð KL~<  ~H ~€~È ~Ð ~`pp~Ð ~à  ~ìKL~8  ~D~T ~äpp~T ~d  ~pKL~¼  ~È~Ø ~hÂÄ~,  ~8  ~D/0~t  ~€~œ ~¼~Ô  ~à~ô ~ ~¤ÃÄ~h  ~t  ~€/0~°  ~¼~Ø  ~ø~  ~~0  ~P ~àÃÄ~¤ ~´ ~Ä/0~ô  ~~  ~<~T  ~`~t  ~” ~$ÂÄ~è  ~ô  ~~  ~ ~<~T  ~`~t ~” ~$y|~  ~°  ~¼KL~  ~ ~¤•˜~< ~L  ~XKL~¤  ~° ~@šœ~Ü ~ì  ~øKL~D  ~P ~à–˜~x ~ˆ  ~”KL~à  ~ì |klè ø  KLP  \l üklh x  „KLÐ  Üì |klè ø  KLP  \l üklh x  „KLÐ  Üì |klè ø  KLP  \l üllh x  „KLÐ  Üì | llè ø   KLP  \ l ü llh x  „ KLÐ  Ü ì | llè ø   KLP  \ l ü llh x  „KLÐ  Üì |fhä ô  KLL  Xh ømph x  „KLÐ  Üì |mpì ü  KLT  ` ð~€p €  ŒKLØ  ä t~€€ô €  €KL€\  €h €øˆˆ€€ €  €œKL€è  €ô €„©¬€0 €@  €L KL€˜  €¤ €4 ©¬€à €ð  €üKL€H  €T €äµ¸€œ  €¨  €´/0€ä  €ð € €0€H  €T€h €ˆ €µ¸€Ð  €Ü  €è/0€  €$ €D €d€|  €ˆ€œ €¼ €L´´€  €   €/0€H  €T €t €”€¬  €¸€Ì €ì €|ŒŒ€ €  €$KL€p  €|€Œ €ŒŒ€¨ €¸  €ÄKL€  €€, €¼ŒŒ€H €X  €dKL€°  €¼€Ì €\ŒŒ€è €ø  €KL€P  €\€l €üŒŒ€ˆ €˜  €¤KL€ð  €ü œ½À\ l  xKLÄ  Ð  Üð €µ¸8  D  P/0€  Œ¨ Èà  ì  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§xx§wx§€TT§Ô),§< <§<—˜§Ô  §à§ø),§$ < <§` , ,¨Œ8 8¨Ä   ¨d¨|¨ŒTT¨àœœ¨| ¾À¨<lLlL³¨ð 𠳘 ³  ÖÜØÜºx ~€ºø «¬º¤ ã予ŒŒº‚„º˜_`ºørtºlûü»hvx»à­°» §¨»8 BD»|GH»Ä »T »\£(ŠŒ£´ £Ä 78£ü '(£$  £0 #$£T  £`  £l < <£¨ £°  £¼ ŠŒ£H çè£0‡ˆ£¸'(£à  £ì#$£  £  £(< <£dZ\£À  £Ìšœ£h£€£'(£8  £D'(£l  £x  £„< <£À®°£p  £|£˜„£il£ˆ'(£°< <£ì£  £fh£xOP£Èil£4'(£\£pop£à£ô£< <£Dcd¤¨  ¤´¤Ð©¬¤|il¤è'(¤< <¤L½À¤   ¤„¤œ¥¨¤Dil¤°'(¤Ø¤ð¡¤¤”¤¬¤Ä< <¤.0¤0  ¤<¤XÈȤ IL¤l '(¤” < <¤Ð PP¤   ¤,¤D¼¼¤ŠŒ¤Œ'(¤´¤Ä78¤ü¤ ¤< <¤XTT¤¬  ¤¸  ¤Øcd¤<•˜¤Ô'(¤ü¤kl¤|¤¤¤< <¤àHH¤(  ¤4CD¤x14¤¬IL¤ø'(¤ ¤8—˜¤Ð¤è¤< <¤<rt¤°  ¤¼¤Ô†ˆ¤\4 4 ¥'(¥¸< <¥ôÚܥР ¥Ü hh¥D šœ¥à{|¥\'(¥„'(¥¬¥´'(¥Ü'(¥< <¥@ÉÌ¥   ¥hh¥€ ¥ {|¥'(¥D¥X€¥Ø¥ì¥< <¥<rt¥°  ¥¼>@¥üØØ¦Ô{|¦P'(¦x¦Œmp¦ü¦¦$< <¦`‹Œ¦ì  ¦øqt¦l  ¦x {|¦ô '(¦ ¦0 ˆˆ¦¸ ¦Ì ¦à < <¦¦0  core-wrapper-v1.005-prod-src/dict-obj-file/test/test.sh0000755007671600274300000000125712231222074023011 0ustar vladimirrcsbdev#!/bin/sh # Save test start time START_TIME=$(date +%s) # Execute all tests echo echo "Creating mmCIF/DDL object dictionary" rm -f ./mmcif_std.odb ../bin/DictObjFileCreator -dictSdbFile ./mmcif_std.sdb \ -o ./mmcif_std.odb 2>&1 | tee ./mmcif_std.log chmod 644 ./mmcif_std.odb echo echo 'Running reading test 1' ../bin/DictObjFileReader mmcif_std.odb mmcif_std.dic > builder1.out echo 'Running reading test 2' ../bin/DictObjFileSelectiveReader mmcif_std.odb mmcif_std.dic > builder2.out # Save test end time END_TIME=$(date +%s) DIFF_TIME=$(( $END_TIME - $START_TIME )) echo "Tests execution time is $DIFF_TIME seconds." > exectime.txt echo echo cat exectime.txt echo echo core-wrapper-v1.005-prod-src/dict-obj-file/test/mmcif_std.sdb0000644007671600274300000704000012231222074024126 0ustar vladimirrcsbdev°2`#1V9 datablock Lmmcif_std.dic This data block holds the mmCIF data dictionary, standard definitions. iddescriptionindex_0V9 dictionary  mmcif_std.dic2.0.11mmcif_std.dic titleversiondatablock_idV9dictionary_history{ 10.1.11993-02-11 Highlighted all notes with # %%%%% surrounds. 50.1.21993-02-11 Started moving examples to *_appendix data items. ?0.1.31993-02-11 Started moving core data names to the *_appendix data items 0.1.41993-02-11 Added example for _symmetry_ 50.1.51993-03-24 Finished moving examples to *_appendix data items 0.1.61993-03-24 Dealt with many issues raised by SR Hall. Some were merely typographical. Changed temp to B_iso Changed occ to occupancy Changed special_details to details. Changed asl to label everywhere. Shuffled data names in _struct_conf_ and _struct_conn_ ¼0.1.71993-03-24 Tested for Cyclops compliance - most problems are names that are too long. Changed crystal_preparation to crystal_prep Changed d_resolution to d_res Many other such changes p0.1.81993-03-25 Still testing for Cyclops compliance - reveal many additional syntax problems Also verified with new tool by RG Ball - still more errors fixed Dealt with issue raised by PE Bourne - amongst changes Rewrote _database_ section completely Changed _audit_contact_author_ to _audit_contact_author_name _audit_contact_author_address A0.1.91993-03-26 Removed _struct_topol_ section until it gets straightened out 20.1.101993-03-28 Filled in examples for several data categories I0.1.111993-04-03 Syntax checked using tools of Peter Murray-Rust - many problems fixed 50.1.121993-04-06 More syntax problems fixed a la Peter Murray-Rust .0.1.131993-04-07 Introduced _exptl_crystal_grow_ data names Ó0.1.141993-04-07 Experiment with refers_to, category and part_of_key in entity_conn_atom_ and entity_conn_bond_ sections. Discovered horror show with nonconcurrent versions on different computers - not yet resolved. ~0.1.151993-05-09 Reconciled nonconcurrent versions Removed trailing blanks Made corrections based on email suggestions from P. Bourne 0.1.161993-05-10 Made corrections based on written comments from K. Watenpaugh Made corrections/additions based on discussions at Rutgers 90.1.171993-05-11 Changed _atom_site_label_component_? to new nomenclature Introduced category DDL throughout Introduced refers_to DDL throughout Introduced part_of_key DDL throughout Mandated that _list must be in each data definition Standardized 'need not be unique' statements Standardized example headers 1.1.181993-05-12 Looped out authors and editors in citation list Verified with RGB tools Some style consistency imposed Fleshed out category definitions and imposed style Updated "sets of data item" at beginning of document Checked alphabetical order of data names - moved id's Z0.2.11993-05-13 Major rethinking of _entity_ data based following discussions of 1993-05-10 meeting Ô0.2.21993-05-18 Style consistency and proof reading changes throughout Make page numbers general to articles and chapters in citation Added *_method to all phasing categories Looped out keywords from _struct_site_ list Added _atom_site_label_ definitions as per H. Berman Added _struct_biol_view_ and struct_site_view_ items as per P. Bourne Added _atom_sites_alt_ data items to formally handle alternative conformations Verified with Cyclops and RGB tools L0.2.31993-05-19 Fixed based on problems unearthed by Peter Murray-Rust and Brian McMahon (0.2.41993-05-20 DDL adjustment from down under ):-(> o0.2.51993-05-20 A general merging of updates from PMR, BMcM and SRH Fixed typographical and stylistic problems a la BMcM ì0.2.61993-06-02 Fixed _atom_site_ example (_entity_poly_seq_num) Removed _list_link_parent from _entity_mon_atom_atom_id a _entity_nonp_atom_atom_id Added real APS coordinates to _atom_site_ example Rewrote _atom_sites_footnote_ example &0.2.71993-08-01 Redesigned phasing_MIR definitions \0.2.81993-08-03 More work on phasing_MIR Created phasing_MIR_der and phasing_MIR_der_shell categories 0.3.11993-08-08 Began implementing DDL v0.7 0.3.21993-08-11 Cleaning up of stray notes R0.3.31993-08-12 Syntax and consistency checks - SRH Added _type of null for appendix items. ì0.3.41993-09-01 Added _struct_conn_ptnr1_label_alt_id and _struct_conn_ptnr2_label_alt_id Corrected definitions for _struct_conn_ptnr2_ items Added _struct_site_gen_label_alt_id Fixed Cullis reference in _phasing_MIR_der_shell_R_Cullis Change _database_PDB_rev_ example to _loop construction Added _PDB_remark category (data items _PDB_remark_num and _PDB_remark_text) Added 'obsolete' to enumeration list for _database_PDB_rev_status Added _database_PDB_rev_replaces data item 0.3.51993-09-08 Added missing _diffrn_orient_matrix_UB_33 (in appendix) Added missing _phasing_MIR_der_shell_der_id to appropriate example ¡0.3.61993-10-10 Changed *_appendix to *_[mm] throughout Removed 'Need example here' from _chemical_[mm] Removed 'Need example here' from _chemical_conn_atom_[mm] Removed 'Need example here' from _chemical_conn_bond_[mm] Moved _PDB to end of all relevant data names (except _[mm]) Added _database_rev_record_details_PDB data name Changed _refine_occupancy_limit_high to _refine_occupancy_max Changed _refine_occupancy_limit_low to _refine_occupancy_min Changed _refine_B_iso_limit_high to _refine_B_iso_max Changed _refine_B_iso_limit_low to _refine_B_iso_min Changed all definitions and examples in _refine_iso_B_ category to _refine_B_iso_ equivalents Ì0.3.71993-11-16 Changed form of dates in _update_history to CIF style Changed ? to . in examples, where appropriate Added _example_detail to _refine_ls_restr_type Expanded definition of _refine_ls_restr_type ²0.3.81993-11-30 Moved _audit_author_, _citation_ categories to CIF core Definitions and small-molecule examples removed from *_[mm] sections that don't extend core categories - BMcM Š0.3.91993-12-02 Deleted section summarizing categories - PMDF Returned definitions for most *_[mm] sections - PMDF Added _list and _list_level to global - PMDF Changed form of dates from yy-mm-dd to yyyy-mm-dd - PMDF Checked lists of data items in core, fixing some problems with missing names and alphabetization - PMDF Resorted some categories to correct alphabetization - PMDF Changed form and definitions of _database_remark_num_PDB and _database_remark_text_PDB - PMDF Added data item _database_rev_replaced_by_PDB - PMDF Reordered data items in _citation example - PMDF Added data item _exptl_crystal_density_%_sol - PMDF ‚0.3.101993-12-15 Various changes following suggestions from BMcM Refined definition of _atoms_site_label_atom_id - PMDF Removed _atom_sites_fract_tran (moved to core) - PMDF Changed _diffrn_crystal_physical_device to _diffrn_crystal_support - PMDF Changed _diffrn_measure_device_part to _diffrn_measure_device_specific - PMDF Changed _diffrn_rad_detector_part to _diffrn_rad_detector_specific - PMDF Changed _diffrn_rad_source_part to _diffrn_rad_source_specific - PMDF Changed *_par1* and *_par2* to *_ptnr* in _struct_conn* - PMDF Fixed several occurrences of \&A instead of \%A - PMDFna ‘0.3.111993-12-22 Made a number of fixes relayed by PEB from MS AND RH _type of _atom_site_footnote_id (numb->char) - PMDF _type of _database_rev_record_rev_num_PDB (char->numb) - PMDF _type of _phasing_MIR_der_number_of_sites (char->numb) - PMDF _atom_sites_fract_tran_matrx to _matrix - PMDF _type of _phasing_MIR_site_details (numb->char) - PMDF _example of _struct_conf_type_reference - PMDF199 o0.3.121993-12-23 Broke out examples from intro sections to loop_ _item_examples.case _example_detail construction - BMcM  B0.3.131994-01-13 Rationalization of categories between mm and core dicts - BMcM Deleted _diffrn_crystal_environment (same as core _diffrn_ambient_environment) and moved other _diffrn_crystal items to core - BMcM Fixed typos, removed hyphenation ("be kind to ciftex") - BMcM Some re-alphabetization - BMcM d Ñ0.3.141994-01-26 Lots more re-alphabetization - PMDF Changed non_s to nstd throughout - PMDF Changed nonp to npol throughout - PMDF Removed all multiple spaces - PMDF Fixed a couple of alignment problems - PMDFrat Þ0.4.11994-02-04 Major modifications of _entity_ subcategories - PMDF Added angles, planes, torsion angles and chiral centers to _entity_mon_ and _entity_npol_ Added many missing definitions Added many missing examplesror 20.4.21994-02-25 Corrected spelling errors found by BMcM - PMDFaba ƒ0.4.31994-03-28 Various changes following suggestions by IDB - PMDF Changed _entity_mon_angle_value to _entity_mon_angle_value_angle in example Changed _entity_npol_bond_value to _entity_npol_bond_value_dist Changed nonp to npol in _entity_npol_tor_value category Reworded angle _enumeration_details in _refine_ls_restr_type Reworded definitions in _struct_asym_[mm] and _struct_biol_[mm] Reworded definitions of _struct_conn_symmetry_* _struct_site_gen_symmetry _struct_biol_gen_symmetry Split _struct_conn_symmetry_* into _struct_conn_ptnr1_symmetry and _struct_conn_ptnr2_symmetry Split _struct_conn_role_* into _struct_conn_ptnr1_role and _struct_conn_ptnr2_role Removed _list_link_child from _struct_conn_conn_type_id Added _list_link_child to _struct_conn_type_idbl e 0.5.11994-10-10 Implementation of Treaty of Brussels - PMDF Merged CIF core dated 1994-03-01 (from BMcM) with mm dictionary dated 1994-05-20. The history records for the core dictionary are included here to identify the version of the core that was merged: _dictionary_name cifdic.c94 _dictionary_version 2.0 _dictionary_update 1994-03-01 _dictionary_history 1991-05-27 Created from CIF Dictionary text. SRH 1991-05-30 Validated with CYCLOPS & CIF ms. SRH 1991-06-03 Adjustments to some definitions. SRH 1991-06-06 Adjustments a la B. McMahon. SRH 1991-06-18 Additions & some redefinitions. SRH 1991-07-04 Corrected 90:0 in *_detect_slit_. SRH 1991-09-20 Additions & some redefinitions. SRH 1991-09-20 Final published version. IUCr 1991-11-12 Add _diffrn_ambient_environment. SRH 1991-11-12 Allow 'c' for _atom_site_calc_flag. SRH 1993-02-23 Apply global_ and 'unknown' -> '?' SRH 1993-03-05 Changes resulting from MM dictionary. SRH 1993-05-20 Changes arising from new DDL commands. SRH 1993-08-05 Additional fine tuning pre-Beijing. SRH 1993-12-22 Introductory sections added to categories. BMcM 1993-12-22 Additional categories from mm work: _audit_author, _citation, _atom_sites_fract_tran_matrix. BMcM 1994-03-01 Add 'undef' to _refine_ls_hydrogen_treatment. BMcM 1994-03-01 Add '_publ_section_exptl_prep' and '*_refinement'. BMcM 1994-03-01 Add 'atom_site_aniso_ratio'. BMcM -------------- Removed all mm sections that enumeration items present in core but not present in mm dictionary. Fixed errors with missing trailing _'s in some category headers Also unbalanced ##'s in same place Removed "End of Example" statement everywhere Standardized syntax for missing examples Standardized syntax and style for category _definition data items. Added a bunch of ending dashed lines where they were missing. Merged [] and [mm] category explanation sections. Made HIV example always example 1, moved examples from core (where they were different from the HIV example) to higher numbers. Changed data_ to save_ everywhere Changed _name to _item.name everywhere Added _item.mandatory_code everywhere Added save_ everywhere Moved _description to top of _save frame everywhere Changed _example to _item_examples.case everywhere Changed _example_detail to _item_examples.detail everywhere Changed _description to _item.description.description everywhere Removed _list yes everywhere Removed _list_reference everywhere Changed _enumeration_range to enumeration_limit.minimum and enumeration_limit.maximum everywhere 'N ï0.5.41994-11-14 Implementation of DDL 2.0.7 dictionary wide - PMDF Changed _enumeration to _enumeration.code Changed _enumeration_detail to _enumeration.code_detail Changed _enumeration_default to _enumeration_default.code Put .'s in item names (incomplete) Moved _PDB back to appropriate place in item names in the _database_remark_PDB_ and _database_rev_PDB_ and _database_rev_record_PDB_ categories Changed database_rev_PDB to database_PDB_rev Changed database_remark_PDB to database_PDB_remark Changed database_rev_record_PDB to database_PDB_rev_record Changed category items from item to category Began getting rid of *_whatever construction in category and item descriptions _r 0.5.51994-11-15 Implementation of DDL 2.0.7 dictionary wide - PMDF Finished putting .'s in itme names Changed _diffrn_measure_ to _diffrn_measurement. Changed _diffrn_rad_ to _diffrn_radiation. Implemented category and ID pointers for entity category. Found all sorts of errors while doing this, and attempted to fix them consistently. Did not remove child data Items, even though they don't have to be specified - they should help keep all of this straight during the transition. Some silly reformatting to ensure that data values always have the first alphabetic character in column 33. More silly reformatting to put each example in an example loop on a separate line. ab é0.6.11994-11-21 Changes (JDW): + Converted dictionary and dictionary_history categories. Incorporated core dictionary history list into the new history list in the revision 0.5.1 where the dictionary merger is firsted discussed. :0.6.21994-11-28 Changes (PMDF): + Made loop_ _item.name data items into separate data items This involved rewriting the definitions of most of them. In doing so I continued to eliminate the a.b_* construction. Added unit type of degrees. Added unit type of minutes. Added unit type of electrons. Ch 0.6.31994-11-30 Changes (PMDF): + Finished conversion of units data items Added a number of unit types to the table Conversation table still need to be fleshed out Removed _list_mandatory and changed _item_mandatory.code to yes for those data items  o0.6.41994-12-01 Changes (PMDF): + Began conversion of _list_link_parent items to appropriate new DDL relationshipsde W0.6.51994-12-02 Changes (PMDF): + Began implementation of new scheme for relationships in the entity category All entities will be treated as polymers - non-polymers will have a number of monomers of 1 All data items in ENTITY_NPOL categories are eliminated All data items in ENTITY_POLY category are moved to ENTITY13 œ0.6.61994-12-06 Changes (PMDF): + Finished conversion of _list_link_parent items to appropriate new DDL relationships Filled out category_key.id items in each category Had to add diffrn_refln.id item, as cannot use h k l in that category (perfectly valid to measure same reflection more than once). Used _diffrn_standard_refln.code in that category - this may cause a problem with old files, as example file did not give this data item Moved _entity_poly items back to _entity category Moved _entity_poly.formula_weight to entity.formula_weight Used _exptl_crystal.id in that category - this may cause a problem with old files, as example file did not give this data item Added _exptl_crystal_grow.crystal_id in that category Added _symmetry_equiv.id in that category - this may cause a problem with old files, as this is a new data itemg ¹0.6.71994-12-07 Changes (PMDF): + Created DATABASE_NEW category to solve logical problems with old DATABASE category. Need to think some more about how old data items are handled. Added aliases for remaining c91 data items Changed geom_angle to geom_angle.value (aliased to original name) Changed geom_torsion to geom_torsion.value (aliased to original name) Returned ATOM_SITE items taken out during ATOM_SITE_MM transition 20.6.81994-12-08 Changes (PMDF): + Created ATOM_SITE_ANISOTROP category to provide for ability to have anisotropic data is a separate loop, if desired. Checked and fixed a bunch of style things Added item_units.code of degrees in data items with degrees in the description but not in the ddl Added item_units.code of kelvin in data items with kelvin in the description but not in the ddl (and added 'in degrees kelvin' to the description of those with item_units.code of kelvin but no corresponding phrase in the description) Added item_units.code of microseconds to _diffrn_radiation.detector_dtime (added to units list at same time) Added 'in minutes' to description of _diffrn_refln.elapsed_time Added 'in kilopascals' to to the description of those with item_units.code of kilopascals but no corresponding phrase in the description Added BLOCK category Added appropriate pointers (in category key, and with a data item pointing to _data_block.id) in all categories that needed themfin ~0.6.91994-12-09 Changes (PMDF): + Added _esd data items where needed Rationalized descriptions for all of the coordinate data itemsers =0.6.101994-12-13 Changes (PMDF): + Established check-list for unfinished tasks and began dealing with them Added enumeration limits of 0 and 1 and enumeration default of 1.0 to occupancy data items Left heavy-atom maximum with an enumeration of ? Added enumeration default of 1_555 to all _symmetry data items where it was missing Changed 'connect type' to 'interaction' in _struct_conn_type data items. Filled out sub_category ddl items for cartesian coordinates, fractional coordinates, cartesian coordinates esds, and Miller indices.dro k0.6.111994-12-14 Changes (PMDF): + Fixed R-Kraut reference Changed _reflns_shell.possible_&_all to _reflns_shell.percent_possible_all Changed _reflns_shell.possible_&_obs to _reflns_shell.percent_possible_obs Changed _exptl_crystal.density_%_sol to _exptl_crystal.density_percent_sol Included full formula for this calculation in description Changed _refine_ls_restr.model _refine_ls_restr.dev_ideal Changed _refine_ls_restr.target _refine_ls_restr.dev_ideal_target Improved wording of all definitions in REFINE_LS_RESTR Explained sums in _reflns_shell.Rmerge_I_obs and related data items_ 00.6.121994-12-15 Changes (PMDF): + Changed _enumeration_default.code to _item_default.value Changed _enumeration_default.value to _item_default.value Changed _enumeration.code to _item_enumeration.value Changed _enumeration.detail to _item_enumeration.detail Changed _enumeration.case to _item_enumeration.value Changed _enumeration_limit.maximum to _item_range.maximum Changed _enumeration_limit.minimum to _item_range.minimum Checked that matrix were properly labeled as either rw_rowwise or just plan rowwise. Reworded matrix descriptions for consistency. Got rid of the last of the a.b_* constructions in descriptions Added cell_length, cell_length_esd, cell_angle and cell_angle_esd subcategories Changed special_details to details for core items - original names retained in aliases Added atom_site.id Added mm_atom_site_label subcategory Commented out _atom_site.label_component until it can be dealt with properly Changed 'SIF' to 'data block' in a number of descriptions. å0.6.131994-12-16 Changes (PMDF): + Added data item _refln.R_free_status Added data item _reflns.R_free_details Changed _refine_ls_shell.reflns to refine_ls_shell.number_obs Added _refine_ls_shell.number_R_free Added _refine_ls_shell.number_all Added _refine_ls_shell.R_factor_R_free Added _refine_ls_shell.wR_factor_R_free Tidied up the count and R-factor descriptions in REFINE_LS_SHELL Added appropriate item_related names to the R-factors in REFINE_LS_SHELL Changed 'count' to 'number' in several data names Changed _reflns.number_total to _reflns.number_all Changed _reflns.number_observed to _reflns.number.obs Added _refine.ls_R_factor_R_free Added _refine.ls_wR_factor_R_free Edited descriptions of the other R-factor data items in the REFINE category to conform to the style in REFINE_LS_SHELL Re-alphabetized the things I changed yesterday from special_details to details - I had forgotten to do that yesterdaye_  »0.6.141994-12-19 Changes (PMDF): + Changed refine.ls_number_reflns to refine.ls_number_reflns_obs Added refine.ls_number_reflns_all Added refine.ls_number_reflns_R_free Changed _refln.observed_status to refln.status Expanded enumeration list to include resolution limits and R-free flag Rewrote definition Eliminated refln.R_free_status Changed _refine_ls_shell.number_all to _refine_ls_shell.number_reflns_all Changed _refine_ls_shell.number_obs to _refine_ls_shell.number_reflns_obs Changed _refine_ls_shell.number_R_free to _refine_ls_shell.number_reflns_R_free Added PHASING category Filled in and reformatted units conversion tabler |0.7.11994-12-19 Changes (JDW): + First pass through SIFLIB checking tools. Corrected syntax errors and missing parent references.  …0.7.21994-12-20 Changes (PMDF): + Merged JDW changes with version 0.6.12 Changed _item_type.code of numb to either int or float Changed _item_description.description to category.description where appropriate Fixed a bunch of pure syntax errors Removed 'refln_scale_group' from list of category groups. Changed _refln_scale_group_code to _refln.scale_group_code somewhere Changed REFLN_SCALE_GROUP_CODE to _refln.scale_group_code somewhere Reformatted CATEGORY_GROUP_LIST items to match style of other header categories Ensures that all _category data items obey they rule of first alphabetic character is column 34 (most didn't before this check) Removed _item_related stuff from _atom_site.aniso_U[1][1] (at the rest) data items, and added wording to description that these items are only there for compliance via the alias (but left in the one _item_related thing that made the matrix element data item alternate exclusive to the full matrix data item Added language about compliance to _atom_sites.Cartn_tran_matrix Added language about compliance to _diffrn_orient_matrix.UB Added language about compliance to _diffrn_reflns.transf_matrix Removed matrix element data items for _atom_sites.fract_tran_matrix - this wasn't in c91 and so doesn't need aliasing ƒ0.7.31994-12-22 Changes (PMDF): + Fixed things turned up by JDW checking of 0.7.2 Couple of small typos Added angstroms_cubed to units list and conversion tables Added _phasing_MIR_site.atom_type_symbol and added this reference to the table until _atom_type.symbol Added _entity_mon_atom.substruct_code Began adding STRUCT_MON_PROT, but this is not yet complete.i ¬0.7.41995-01-12 Changes (PMDF): + Finished working on STRUCT_MON_PROT category Added STRUCT_MON_DETAILS category Added STRUCT_MON_PROT_CIS category Added STRUCT_NCS_ENS category Added STRUCT_NCS_ENS_OPER category Added STRUCT_NCS_DOM category Added STRUCT_NCS_DOM_GEN category Added equations to definitions of _phasing_MIR_der_shell.fom and _phasing_MIR_shell.fom Added REFINE_HIST categoryh Ê0.7.51995-01-13 Changes (PMDF): + Provided for sequence microheterogeneity by making _entity_poly_seq.mon_id part of the category key and by adding the data item _entity_poly_seq.hetero as a flag Added ENTITY_POLY_SEQ_DIF category - this meant adjusting some pointer in referenced data items. Added _entity_mon_atom.alt_atom_id. Added COMP_PROG category Removed non-c91 COMPUTING data items (phasing averaging, MAD, MIR and MR)ire 0.7.61995-01-17 Changes (PMDF): + Added ENTITY_SRC_NAT category Added ENTITY_SRC_GEN category Added ENTITY_NAM_COM category Added ENTITY_NAM_SYS category Added _entity.src_method data item Moved other entity data items to new categories as appropriate' t 80.7.71995-01-18 Changes (PMDF): + Added PHASING_MIR_REFLN category  …0.7.81995-01-25 Changes (PMDF): + Added _entity_mon.type, _entity_mon.number_atoms_all, _entity_mon.number_atoms_nh, _entity_mon.one_letter_code Added _entity_mon_angle.value_angle_esd, _entity_mon_angle.value_dist_esd, _entity_mon_bond.value_dist_esd Added _entity_mon_atom.type_energy, but since this is intended to be a pointer to a category (_atom_type_energy) that doesn't exist yet, have left it commented out Added _entity_mon_chir.volume_three, _entity_mon_chir.volume_three_esd and _entity_mon_chir.volume_flag Added _entity_mon_plane.number_atoms_all, _entity_mon_plane.number_atoms_nh Added _entity_mon_chir.number_atoms_all, _entity_mon_chir.number_atoms_nh Added _entity_mon_chir_atom.dev Added _entity_mon_tor_value.angle_esd, _entity_mon_tor_value.dist_esd Added ENTITY_LINK category Added ENTITY_LINK_ANGLE category Added ENTITY_LINK_BOND category Changes (HB et al.): + Added STRUCT_MON_NUCL category Changes (PMDF): + Added label links from STRUCT_MON_NUCL to rest of dictionary Added label links from STRUCT_MON_PROT as well (forget them initially) O0.7.91995-01-30 Changes (PMDF): + Fixed syntax errors unearthed by checking of JW and PDBer ¨0.7.101995-02-03 Changes (PMDF): + Removed loop_ construction from loop_ or order one, except not for category examples and not for parent/child loops Standardized style of yes/no enumeration lists Made style of all enumeration lists more standard (still not happy here) Standardized style of examples Standardized style of references in definitions Began standardizing style of equations in definitions ¡0.7.111995-02-07 Changes (PMDF): + Finished standardizing style of equations in definitions Moved ITEM_TYPE_LIST to bottom of dictionary Moved ITEM_UNITS_LIST to bottom of dictionary Moved ITEM_STRUCTURE_LIST to bottom of dictionary Moved DICTIONARY_HISTORY to bottom of dictionary (it will come back up to the top with version 1.0.0) Rewrote dictionary header comments to reflect this dictionaryang Ó0.7.121995-02-09 Changes (JDW): + Changed _atom_site.label_res_id to _atom_site.label_comp_id which is a child of _chem_comp.id. + Changed all children items named label_res_id to label_comp_id + Changed descriptions of many label_comp_id to reference correct parent item. (_atom_site.label_comp_id rather than comp_comp.id). + Changed ENTITY_MON to CHEM_COMP and removed polymer component specific terminology. + Changed ENTITY_LINK to CHEM_LINK and removed polymer component specific terminology. + Added data type for yyyy-mm-dd and applied this where appropriate. + Added chem_comp_group and chem_link_group to the category group list. + Added '_' prefix to all data item save frame names.n 0.7.131995-04-20 Changes (PMDF): + Changed all matrices back to element by element representation. + Reworded definitions of B and U matrices to clarify alternate exclusive relationship + Changed 'miller' to 'Miller' in some definitions, but left it 'miller' in data values. + Changed 'CIF' to 'data bock' where appropriate. + Made changes according to notes from last Rutgers meeting. Mostly this is clearer wording of definitions. Made formal Ref: for scattering factors. Changed atom_site.description to atom_site.details Expanded definitions for the components of the atom site label. Added disclaimer to some records in ATOM_SITE and ATOM_SITES categories. Changed _atom_type.analytical_mass_% to _atom_type.analytical_mass_percent Expanded definition of AUDIT category Added separate esd data items to examples in CELL category Added real formula in definition of _cell.volume Moved disclaimer to the top in CHEMICAL categories Changed enumeration to example in _chem_comp.one_letter_code Changed _phasing_MIR_refln.F_sigma to _phasing_MIR_refln.F_meas_sigma and adjusted definition to style of other esd definitions. Added type condition esd to _phasing_MIR_refln.F_meas Changed refln.observed_status to refln.status in example Changed _refln.F_sigma to _refln.F_meas_sigma and adjusted definition to style of other esd definitions. Added type condition esd to _refln.F_meast m0.7.141995-05-03 Changes (PMDF): + Fixed definitions of _phasing_MIR_refln.index_k and _phasing_MIR_refln.index_lhel z0.7.151995-05-18 Changes (PMDF): + Added DDL linking data names that are value to the data names that are esds of those values Changed _geom_bond.distance to _geom_bond.dist and _geom_bond.distance_esd to _geom_bond.dist_esd Changed _geom_contact.distance to _geom_contact.dist and _geom_contact.distance_esd to _geom_contact.dist_esd Changed _cell_measurement.temperature to _cell_measurement.temp and _cell_measurement.temperature_esd to _cell_measurement.temp_esd Changed _diffrn.ambient_temperature to _diffrn.ambient_temp and _diffrn.ambient_temperature_esd to _diffrn.ambient_temp_esd.  0.7.161995-05-18 Changes (PMDF): + Added _item.name DDL to those data items that didn't have it Wrote program to check that the added names were all correct Fixed problems that turned up (including one missing . in _diffrn_radiation_detector_detailsms  Ë0.7.171995-05-22 Changes (PMDF): + Added _phasing_MIR_refln.F_meas_au and _phasing_MIR_refln.F_meas_au_sigma and adjusted appropriate _item.related DDL Added _refln.F_meas_au and _refln.F_meas_au_sigma and adjusted as above Added _phasing_MIR_refln.F_calc_au and adjusted as above Added _refln.F_calc_au and adjusted as above Added _refln.A_calc_au and adjusted as above Added _refln.B_calc_au and adjusted as above Added _refln.A_meas_au and adjusted as above Added _refln.B_meas_au and adjusted as above Changed _item_related.function_code from 'replace' to 'alternate_exclusive' in database_2 data items Added _item_related DDL to appropriate _database data itemsi Í0.7.181995-07-20 Changes (JDW): + Added '_struct_biol_gen.symmetry' to the key on struct_biol_gen. + Changed category block to entry. + Added _dictionary.datablock_id + Replace publ_group and journal_group with category group named iucr_group + Added category group named pdb_group + Removed all the _atom_site.label references and repointed any references to this item to _atom_site.id. + Added optional atom identifiers to all of the GEOM categories. + Added translation vector to transformations in ATOM_SITES + Created subcategories for matrices and vectors + Moved _struct.keywords to a new category STRUCT_KEYWORDS + Added pointer to exptl_crystal.id as part of key in category EXPTL_CRYSTAL_GROW_COMP. + Restructured DATABASE_PDB_REMARK category + Changed alternate_exclusive to replaces and replacedby in DATABASE and DATABASE_2 + Restructured examples in _chem_comp.one_letter_code ... + Added data item _chem_comp.three_letter_code + Made atom_site.label_alt_id and its children an optional item + Changed item names _atom_sites.frac_tran_* _atom_site.frac_transf_* and _atom_sites.Cartn_tran_* _atom_site.Cartn_transf_* + Changed the key of ATOM_SITE_ANISOTROP to _atom_site_anisotrop.id + Added all of the GEOM category atom label items to their appropriate parent data items. + 'arbitrary' added to list of item_units_list.code's + Fixed conflicting mandatory codes...Y_S Â0.7.191995-07-23 Changes (JDW & PMDF): + Minor corrections in sheet example and version update. + Removed illegal characters from data item names. Changed any "/" in data item names to "_over_".8  *0.7.201995-08-02 Changes (PMDF): + Enforced 80 character per line limit throughout. + Realphabetized _geom_angle.value and _geom_angle.value_esd. + Realphabetized _geom_torsion.value and _geom_torsion.value_esd. + Removed trailing blanks. + Fixed a couple of problems with missing terminal '.nd `0.7.211995-08-08 Changes (PMDF): + Added _citation_author.ordinal and updated examples to reflect this addition. + Changed _item.mandatory_code for _citation_author.name to 'yes'. + First pass at checking the dictionary for spelling - lots of little changes in lots of places. + Removed many occurrences of 'with with' in definitions. Ý0.7.221995-08-09 Changes (PMDF): + Added definitions for _chem_link_angle.link_id and _chem_link_bond.link_id + Straighted out spacing inconsistencies with _item.mandatory_code + Another quick pass at spell checkingLIN d0.7.231995-08-10 Changes (PMDF): + Changed _struct_sheet_gen.label_seq_id to _struct_site_gen.label_seq_id in _atom_site.label_seq_id tree + Removed duplicate entry of _phasing_MIR.entry_id in _entry.id tree + Removed alias in definitionof _refln.A_meas_au + Removed _item.category_id from _chem_link.type_comp_1 _chem_link.type_comp_2 _phasing_mad_clust.expt_id _phasing_mad_set.clust_id _phasing_mad_set.expt_id _phasing_mad_set.set_id _phasing_mad_ratio.expt_id _phasing_mad_ratio.clust_id _phasing_mad_ratio.wavelength_1 _phasing_mad_ratio.wavelength_2 + Removed _item_type.code from most of the above (it wasn't there in all of them). + Added _item.mandatory_code to _phasing_mir_der.der_set_id + Corrected _item.name for _phasing_mad_ratio.wavelength_2 í0.7.241995-08-21 Changes (PMDF): + Corrected category.id for data items in the DIFFRN_STANDARDS category + Corrected category.id for data items in the PHASING_MAD_EXPT category + Corrected category.id for selected data items in the PHASING_SET category + Corrected alias for _atom_site.thermal_displace_type + Introduced alias of _atom_site_aniso_label for _atom_site_anistrop.id + Introduced alias of _atom_site_aniso_type_symbol for _atom_site_anisotrop.type_symbolild 0.7.251995-08-31 Changes (PMDF): + Eliminated duplicate line in _entry_id parent/child table + Changed the three occurrences of _item_type.code text to char _atom_sites_alt.details _atom_sites_alt_ens.details _database_PDB_remark.text + Fixed Klyne and Prelog reference in GEOM_TORSION category description + Added data item _chem_comp_chir.atom_config + Added hyphen in non-crystallographic in definition sof _struct_ncs_ens.point_group + Changed Data Base to Database when referring to the CSD + Fixed four occurrances of 'the the' in definitions + Added _item_range.maximum and _item_range.minimum DDL items to _refine.ls_abs_structure_Flack and removed discussion of limits from the definition. + Changed two occurances of 'will be' to 'are' in the definition of _entity.type. + Changed ENTITY_NPOL to CHEM_COMP in definition of _entity.type. + Changes ATOM to HETATM for APS coordinates in Example 1 for the ATOM_SITE category + Corrected _item.category_id for _struct_mon_details.prot_cis. + Corrected _item.category_id for _refine_hist.details. + Rewrote header comments to emphasize use of the mmCIF listserver as the forum for the dictionary review process. 30.7.261995-09-25 Changes (PMDF): + Put single quotes around 5HVP in those examples where they were missing. + Fixed registration of '5VHP' in examples. + Fixed typos in definition of _diffrn_measurement.device_specific. + Added _item.name loop and parent-child tree to _chem_comp.type + Fixed _item.name for _phasing_mir_der.der_set_id + Fixed _item.name for _phasing_mir_der.native_set_id + Added _phasing_mir_der_refln.set_id to _item.name loops and parent-child tree of _phasing_set.id + Fixed two misspellings of reference (refence).  Í0.7.271995-09-27 Changes (JDW & SH): + Added _item_aliases.dictionary and _item_aliases.version to all alias items. + Added several missing aliases from cifdic.C94. + Added a few missing data type codes in chem_link_* + Modified all _item_range items to reflect the correction in DDL 2.1.1. Checked all of the boundary conditions on ranges. + Made corrections in virtually all of the regular expressions. + Added data types 'ucode' and 'uchar'. These are case insensitive character types for words and single line strings, respectively. The regular expressions for these items will match characters of upper and lower case but the primitive type is uchar so all comparisons are performed in upper case. This avoids problems with case, where case is really not important. + Reviewed all items with character data types and made the following changes (hopefully uniformly): - Data items with single word enumerates were set to type 'ucode'. - Data items with multi word enumerates were set to type 'uchar'. - Any item which could potentially exceed 80 characters was set to type text. - Items which are restricted to single words were set to type 'code'. - Items which are short strings which may not span lines were set to type 'char'. + Moved aliases for anisotropic temperature factors from category ATOM_SITE to ATOM_SITE_ANISOTROP + Added category DATABASE_PDB_MATRIX to hold the SCALE and ORIGX matrices/vectors. + Modified the defintions of data types 'char1' and 'char3' to permit leading '+' to indicate a modification. + Checked dictionary with SIFLIB and returned to Paula ...cal  0.7.281995-10-06 Changes (PMDF): + Removed loop from category example for DATABASE_2 + Fixed data names in category example for STRUCT_KEYWORDS + Rewrote enumeration list for _struct_conf_type.id + Removed references to chemical_formula.appendix and replaced them with reference to the CHEMICAL_FORMULA category description + Added data items _chem_comp.formula and _chem_comp.formula_weight + Changed _chem_link_angle.atom_1_atom_id to _chem_link_angle.atom_id_1 + Changed _chem_link_angle.atom_2_atom_id to _chem_link_angle.atom_id_2 + Changed _chem_link_angle.atom_3_atom_id to _chem_link_angle.atom_id_3 + Changed _chem_link_bond.atom_1_atom_id to _chem_link_bond.atom_id_1 + Changed _chem_link_bond.atom_2_atom_id to _chem_link_bond.atom_id_2 + Realphabetized to accomodation the above changes + Added CHEM_LINK_CHIR category + Added CHEM_LINK_CHIR_ATOM category + Added CHEM_LINK_PLANE category + Added CHEM_LINK_PLANE_ATOM category + Added CHEM_LINK_TOR category + Added CHEM_LINK_TOR_VALUE category + Added entries to parent/child table for _chem_link.id for reflect the addition of the new categories. + Added Engh and Huber/Priestle examples to CHEM_LINK_BOND and CHEM_LINK_ANGLE + Realphabetized categories in PHASING_MAD section Changes (JDW): + Added _item_type.code's for _chem_link_chir*.atom_id and _chem_link_tor.atom_id_*. ;0.7.291995-12-11 Changes (PMDF): + Changes to my title and Brian's in header information. + Enhanced description of the 'Hill system' of element ordering in the definition of _chem_comp.formula. + Added _item.mandatory_code to _phasing_mir_der.native_set_id + Added DATABASE_PDB_CAVEAT category. + Changed supercedes to superseded in DATABASE category description. + Changed DATABASE_NEW to DATABASE_2 in category description. + Changed SRUCT_SHEET_TOPOLOGY to STRUCT_SHEET_TOPOLOGY in category description. + Changed examples for STRUCT_SHEET_RANGE to contain only _struct_sheet_range.symmetry, not _struct_sheet_range.beg_symmetry and _struct_sheet_range.end_symmetry + Added cell.Z_PDB data item + Changed _atoms_sites.Cartn_tran_matrix to atom_sites.Cartn_transf_matrix in definition of _atom_sites.Cartn_transform_axes + Changed _chem_comp.nstd_class to _chem_comp.mon_nstd_class in definition of _chem_comp.mon_nstd_flag + Added data items for _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd + Changed reference to _chemical_formula.appendix to CHEMICAL_FORMULA category description in definition of _chemical_formula.moiety + Changed _comp.prog.version to _comp_prog.version and _comp.prog.citation_id to _comp_prog.citation_id in COMP_PROG example + Changed reference to _computing.phasing_mir in _phasing_mir.method to a reference to the COMP_PROG category. Similarly with _computing.phasing_averaging in _phasing_averaging.method and _computing.phasing_mad in _phasing_mad.method and _computing.save_reduction in _reflns.data_reduction_method + Changed _entity.name_com.name to _entity_name_com.name in ENTITY_NAME_COM example + Changed reference to _exptl_crystal.face_ to data items in the EXPTL_CRYSTAL_FACE category in the definition of _exptl_crystal.description. + Changed _diffrn.attenuator_code to _diffrn_attenuator.code in the definition of _diffrn_refln.attenuator_code + Changed _exptl.crystal_preparation to _exptl_crystal.preparation in the definition of _exptl.details + Changed _geom_bond.distance to _geom_bond.dist in the definition of _geom_bond.dist_esd + Added data items for _refine.ls_d_res_high and _refine.ls_d_res_low + Changed _refine.d_res_high to _refine.ls_d_res_high and _refine.d_res_low to _refine.ls_d_res_low in the definition of _refln.status + Changed _reflns_scale_group.code to _reflns_scale.group_code in the definition of _refln.scale_group_code + Changed _struct_site_view_details to _struct_biol_view.details in the rotation matrix element definitions in the STRUCT_BIOL_VIEW category (even though I realize that this isn't really correct in terms of the definition of _struct_biol_view.details) + Changed _symmetry.equiv_pos_as_xyz to _symmetry_equiv.pos_as_xyz in the definition of _symmetry.space_group_name_H-M + Changed _struct_mon.details_RSSR to _struct_mon_details.RSSR and _struct_mon.details_RSR to _struct_mon_details.RSR in a number of definitions in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories + Changed _reflns_shell.possible_%_obs to _reflns_shell.percent_possible_obs in the REFLNS_SHELL example + Corrected alphabetical order of data items in the REFLNS_SHELL category + Changed _struct_sheet.number_details to _struct_sheet.details in the STRUCT_SHEET examples + Replaced _struct_sheet_range.beg_symmetry and _struct_sheet_range.end_symmetry with _struct_sheet_range.symmetry in the STRUCT_SHEET_RANGE category and fixed example itself + Changed _refine.ls_number_reflns to _refine.ls_number_reflns_obs in the definitions of _refine.ls_restrained_S_all and _refine.ls_restrained_S_obs + Changed _refine_ls_shell.reflns to _refine_ls_shell.number_reflns_obs in the REFINE_LS_SHELL example + Removed example from DATABASE category as it was not longer valida º0.7.301996-01-29 Changes (PMDF, HB, JDW): + Added data items for pseudorotation in STRUCT_MON_NUCL. + Globally changed future tense usage to present tense (eg. will be -> is) + Added _citation.book_publisher_city. + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD. + Added _citation.journal_coden_CAS. + Generalized the defintion of _atom_site.calc_flag. + Corrections to definitions defining beginning and ends of ranges in category STRUCT_SHEET_HBOND. + Added data items _diffrn_refln.scan_rate and _diffrn_refln.scan_time_backgd + Added HELX_LH_27_P and HELX_RH_27_P helix enumeration types. + Added figure of merit data item _refln.fom.s  0.7.311996-02-12 Changes (JDW): + Added data items for _database_pdb_matrix.tvect_matrix[][] and _database_pdb_matrix.tvect_vector[]. + Generalized category CHEM_LINK to handle descriptions of a any type of linkage. Created CHEM_COMP_LINK to describe linkages between components, and ENTITY_LINK to describe linkages between entities (and within entities between nonsequential components). Both CHEM_COMP_LINK and ENTITY_LINK reference the linkage description in the CHEM_LINK_* categories. ‚0.7.321996-02-17 Changes (JDW): + atom_site.entity_id renamed atom_site.label_entity_id. + atom_site.entity_seq_num deleted. + added items _atom_site.auth_asym_id, _atom_site.auth_atom_id, _atom_site.auth_comp_id, and _atom_site.auth_seq_id. These items provide placeholders for alternative nomenclature that may be used by the author. + Set the parentage for _atom_site.label_seq_id to _entity_poly_seq.num. All components of the atom site label (_atom_site.label_*) are now linked to the mmCIF hierarchical description of structure. The data items in _atom_site.auth_* may be used by authors to provide alternative identifiers in the atom site which conform with the scheme that is used in the publication of the structure. + added category group mm_atom_site_auth_label + added auth_asym_id, auth_atom_id, auth_comp_id, and auth_seq_id child data items to the categories: GEOM_ANGLE,GEOM_BOND, GEOM_CONTACT, STRUCT_CONF, STRUCT_CONN, STRUCT_MON_NUCL, STRUCT_PROT, STRUCT_PROT_CIS, STRUCT_NCS_DOM_GEN, STRUCT_SHEET_HBOND, STRUCT_SHEET_RANGE, and STRUCT_SITE_GEN. + Ë0.7.331996-02-19 Changes (JDW): + Replaced category COMP_PROG with category SOFTWARE supplied by P. Bourne. + Fine tuned some values of _item_type.code. Fixed regular expression for code and ucode.  y0.7.341996-02-20 Changes (JDW): + Integrated STRUCT_REF, STRUCT_REF_SEQ and STRUCT_REF_SEQ_DIF from PMDF. + Removed ENTITY_REFERENCE and ENTITY_POLY_SEQ_DIF. + Integrated modified categories STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, and STRUCT_NCS_OPER from PMDF. + changed _item_type.code's 'char' and 'uchar' to 'line' and 'uline'._2  L0.8.01996-03-06 Changes (PMDF, HB, JDW): + Added unit type 8pi2_angstroms_squared B anisotropic temperature factors, and added conversion factor for this new unit type in the ITEM_UNITS_CONVERSION category. + Changed _item_type.code for _symmetry_equiv.id to 'code' + Added default value 'no' to _chem_comp.mon_nstd_flag.d ¶0.8.011996-03-12 Changes (PMDF): + Added missing circumflex to definition of _exptl_crystal.density_percent_sol. + Fixed erroneous reference to _atom_site.entity_seq_num in definition of _atom_site.auth_seq_id. + Changed _chem_comp_link.id to _chem_link.id in definition of _chem_comp_link.link_id. + Changed _citation.journal_coden_PDB to _citation.journal_coden_CSD in citation category example + Changed _entity_link.id to _chem_link.id in definition of _entity_link.link_id. + Changed _chem_link.type_comp_1 to _chem_comp_link.type_comp_1 in _item_name and parent/child tables for _chem_comp.type. The same change was made for component 2.of ]0.8.021996-03-18 Changes (PMDF): + Changed category from chem_comp to chem_comp_link for data items _chem_comp_link.type_comp_1 and _chem_comp_link.type_comp_1 in the parent/child tree for the chem_comp.type data item. + Added _struct_ref_seq.seq_align_beg and _struct_ref_seq.seq_aling_end to the mandatory code table for _entity_poly_seq.num. + Added _struct_ref_seq_dif.seq_num to both the parent/child and mandatory code tables for _entity_poly_seq.num. + Added data item _struct_ncs_oper.code. + Changed units type to 8pi2_angstroms_squares for _atom_site.B_iso_or_equiv and _atom_site.B_iso_or_equiv_esd. + Moved TVECT vector from DATABASE_PDB_MATRIX to a new category DATABASE_PDB_TVECT and added a identifier and details item to this new category. The matrix component of TVECT has been removed.  õ0.8.031996-04-03 Changes (PMDF): + Began implementing changes to bring this dictionary into alignment with the current version of the CIF core dictionary. These differences were provided by Brian McMahon and I. David Brown. As most of these changes are matters of style and not substance, they will not be noted individually here. Anything that does involve substance will be. + Changed specification of the format of names to included that provision for a dynanastic modifier.mpu 0.8.041996-11-04 Changes (PMDF): + Changed format of references in data item definitions to match style of extended core. + Changed format of matrices in data item definitions to match style of extended core, with the addition of more rigorous definition of style agreed to by PMDF, JDW and HB. + Changed format of equivations in data item definitions to match style of extended core, with the addition of more rigorous definition of style agreed to by PMDF, JDW and HB. + Added aliases to data items where they were missing to establish correspondence with extended core. + Changed frac to fract in _atom_site.frac... data items. + Added _citation_editor_ordinal. + Added JOURNAL_INDEX data items, as well as _journal.language and _journal.paper_category. + Added _diffrn_measurement_specimen_support _diffrn_orient_refln_angle_omega _diffrn_orient_refln_angle_theta + Added PUBL_BODY category and data items. + Added _publ.contact_author_address _publ.contact_author_name + Added _publ.section_exptl_solution _publ.section_synopsis _publ.section_title_footnote + Added AUDIT_CONFORM category and data items. + Added GEOM_HBOND category and data items.ct_ +0.8.051996-11-11 Changes (PMDF): + More changes to bring this dictionary into alignement with the extended core + Added _chemical_forumula.iupac + Added _atom_site.B_equiv_geom_mean (and its esd) + Added _atom_site.U_equiv_geom_mean (and its esd) + Added _atom_type.scat_length_neutronN |0.8.061996-11-13 Changes (JDW): + Reorganized categories in the DIFFRN group to formally support multiple diffraction data sets. 0.8.071996-12-18 Changes (PMDF): + Removed single quote from value of DDL items where they were not needed + Cleaned up style of range minimum/maximum data value + Cleaned up alignment of various DDL items + Deleted _chem_link_bond.value_angle and _chem_link_bond.value_angle_esd  §0.8.081997-01-06 Changes (PMDF): + Added R_work data items to the various REFINE categories + Rewrote definitions for existing R-factor definitions to distinguish between R_work, R_free and conventional R Changes (JDW) (retrieved from earlier, misplaced version): + Added data item _chem_comp.mon_nstd_parent_comp_id to provide explicit reference between a nonstandard component and the parent component. + Changed _item_type.code for _chem_comp.id and all of its children to 'ucode'. + Changed char3 and char1 to uchar3 and uchar1 to be consistent with other case insensitive data type codes. Corrected the regular expressions and primitive codes for these data types. + Added _chem_comp_atom.partial_charge. + Corrected the descriptions for _chem_comp_tor.comp_id, _chem_comp_bond.comp_id and _chem_comp_angle.comp_id. + Added _chem_comp_tor_value.comp_id as a key for category CHEM_COMP_TOR_VALUE. + Added _chem_comp_plane_atom.comp_id as a key in category CHEM_COMP_PLANE_ATOM. + Miscellaneous corrections in item descriptions in CHEM_COMP_GROUP categories. + Added item _chem_comp_plane_atom.dist_esdr Ù0.8.091997-01-07 Changes (PMDF): + More changes to align with new core: Changed _citation.book_coden_ISBN to _citation.book_id_ISBN Changed _citation.journal_coden_ASTM to _citation.journal_id_ASTM Changed _citation.journal_coden_CAS to _citation.abstract_id_ASTM Changed _citation.journal_coden_CSD to _citation.journal_id_CSD Changed _citation.journal_coden_ISSN to _citation.journal_id_ISSN Changed _citation.medline_AN to _citation.database_id_Medline Added _publ.requested_category Corrected alias for _atom_type.scat_length_neutron Added _journal.data_validation_number Changed _diffrn_detector.detector_specific to _diffrn_detector.type Deleted _diffrn_detector.detector_type Added _diffrn_radiation.probe Adjusted definition of _diffrn_radiation.type Changed _diffrn_source.source_specific to _diffrn_source.type Deleted old _diffrn_source.type Changed _diffrn_radiation_wavelength.wavelength_wt to _diffrn_radiation_wavelength.wt Added _diffrn_radiation.xray_symbol Aliased both versions 1.0 and 2.0 of the core for _diffrn_detector.detector _diffrn_detector.dtime _diffrn_source.sourceof  ¡0.8.101997-01-22 Changes (PMDF): + Still more changes to align with new core: Added _refine.ls_R_Fsqd_factor_obs Added _refine.ls_R_I_factor_obs Added _atom_site.disorder_assembly Added new definition of _atom_site.disorder_group Many more style and wording changes Changes to provide compatibility with PDB Remark 3 Added _chem_comp_chir_atom.comp_id Added _diffrn.ambient_temp_details Added _exptl_crystal_grow.temp_details Enlarged enumeration list of _phasing.method Added _reflns.Rmerge_F_all Added _reflns.Rmerge_F_obs Added _reflns.B_iso_Wilson_estimate Added _reflns.percent_possible_obs Added _refine_ls_restr.weight Added _refine.aniso_B data items Added _exptl_crystal.density_matthews Added _refine.ls_percent_reflns_R_free Added _refine_ls_shell.percent_reflns_R_free Added _refine.Luzzati_coordinate_error_obs Added _refine.Luzzati_d_res_low_obs Added _refine.Luzzati_sigma_a_obs Added _refine.Luzzati_sigma_a_obs_details Added _refine.Luzzati_coordinate_error_free Added _refine.Luzzati_d_res_low_free Added _refine.Luzzati_sigma_a_free Added _refine.Luzzati_sigma_a_free_details Added _refine.number_disordered_residues Added _refine.occupancy_sum_hydrogen Added _refine.occupancy_sum_non_hydrogenrcu å0.8.111997-01-22 Changes (PMDF): Enforced style of only one space at the end of a sentence and after a ; Enforced stye in the categories section Enforced style of Need example 1 + More changes to provide compatibility for PDB Remark 3 Added _refine.B_iso_mean Added _refine.ls_percent_reflns_obs Added _refine.ls_R_factor_R_free_error Added _refine.ls_R_factor_R_free_error_details Added _refine_ls_shell.percent_reflns_obs Added _refine_ls_shell.R_factor_R_free_error Added _refine_ls_shell.redundancy_reflns_all Added _refine_ls_shell.redundancy_reflns_obs Added _refine.ls_redundancy_reflns_all Added _refine.ls_redundancy_reflns_obs Added _reflns.observed_criterion_sigma_F Added _reflns.observed_criterion_sigma_I Added REFINE_LS_RESTR_NCS category Added _refine.solvent_model_details Added _refine.solvent_model_param_bsol Added _refine.solvent_model_param_ksolly_ - 0.8.121997-01-28 Changes (JDW): Replaced all tabs with spaces. Fixed instances of lines > 80 characters. Added 'GLX' to the enumeration list for _chem_comp.three_letter_code. Added 'B' and 'Z' to the enumeration list for _chem_comp.one_letter_code. Corrected definition for _cell_measurement.wavelength. Corrected definitions for _atom_type.scat_dispersion_imag and _atom_type.scat_dispersion_real. Corrected examples for categories: CITATION, DIFFRN_DETECTOR, DIFFRN_MEASUREMENT, DIFFRN_SOURCE, GEOM_HBOND, REFINE_ANALYZE, REFINE_LS_RESTR, Corrected definition for _reflns_shell.Rmerge_F_obs. Corrected definition for _reflns_scale.group_code. Changed _refine_ls_restr_ncs.weight_iso_B to _refine_ls_restr_ncs.weight_B_iso. Corrected definitions in: _diffrn_refln.angle_[chi-theta]. Using experimental data kindly provided by Tom Emge, Shri Jain, Rachel Kramer, Jinsong Liu, and Gary Parkinson examples were added for the following categories: DIFFRN_ORIENT_MATRIX, DIFFRN_ORIENT_REFLN, DIFFRN_REFLN, DIFFRN_SCALE_GROUP, EXPTL, EXPTL_CRYSTAL, EXPTL_CRYSTAL_FACE, STRUCT_REF_SEQ, STRUCT_REF_SEQ_DIF, STRUCT_NCS_OPER, STRUCT_NCS_DOM, STRUCT_NCS_DOM_LIM, STRUCT_NCS_ENS, STRUCT_NCS_ENS_GEN, REFINE_LS_RESTR_NCS, PHASING_MIR_DER_REFLN, PHASING_SET, PHASING_SET_REFLN, STRUCT_MON_NUCL, STRUCT_MON_PROT, REFINE_HIST, ATOM_SITE_ANISOTROP, CHEM_COMP_LINK, JOURNAL, PUBL, CELL_MEASUREMENT_REFLN, CHEMICAL, CHEMICAL_CONN_ATOM, CHEMICAL_CONN_BOND, STRUCT_BIOL_VIEW, STRUCT_SITE_VIEW, STRUCT_MON_PROT_CIS. Added _exptl_crystal_face.crystal_id. Added items: _reflns.observed_criterion_I_min _reflns.observed_criterion_I_max _reflns.observed_criterion_F_max _reflns.observed_criterion_F_min. Changed dictionary tile and data block name to the conforming name recommended by SRH/BMcM, cif_mm.dic. Restore consistency to the 'arbitrary units' suffix: Changed _phasing_set_refln.F_meas_au_sigma to _phasing_set_refln.F_meas_sigma_au Changed _phasing_mir_der_refln.F_meas_au_sigma to _phasing_mir_der_refln.F_meas_sigma_au Changed _phasing_set_refln.F_meas_au_sigma to _phasing_set_refln.F_meas_sigma_au Changed _refln.F_meas_au_sigma to _refln.F_meas_sigma_au Although data item names and category names are not case sensitive, as a matter of style certain abbreviations are consistently expressed in upper case (e.g. B, MIR, MAD, PDB). Corrected definition for category DATABASE. Added category ENTRY_LINK and corresponding aliases to CIF core category audit_link. Corrected alias name _refine_ls_R_I_factor. Added core CIF alias _diffrn_refln_crystal_id to data item _diffrn.crystal_id. _c {0.9.01997-01-30 Changes (PMDF): + Corrected _reflns_observed_criterion to _reflns.observed_criterion in a number of places + Aligned enumeration lists in this dictionary with those in version 2.0 of the core dictionary. This involved changes in: _citation.coordinate_linkage _diffrn_radiation.xray_symbol _diffrn_refln.scan_mode _diffrn_refln.scan_mode_backgd _exptl.absorpt_correction_type _publ_manuscript_incl.extra_defn _refine.ls_hydrogen_treatment _refine.ls_structure_factor_coef + A number of corrections to errors pointed out by H. Bernstein Added category.id to _database_PDB_tvect.id Fixed spelling of _publ.section_exptl_soltuion Corrected _refine.ls_R_factor_work to _refine.ls_R_factor_R_work in description Corrected spelling of _refine_analyze.Luzaatti_d_res_low_obs in example Corrected spelling of _refine_analyze.Luzzatti_coordinate_error_obs in example Corrected _geom_hbond.atom_site_label_id_D to _geom_hbond.atom_site_id_D in example Corrected _geom_hbond.atom_site_label_id_H to _geom_hbond.atom_site_id_H in example Corrected _geom_hbond.atom_site_label_id_A to _geom_hbond.atom_site_id_A in example Corrected _entry_link.description to _entry_link.details Corrected _DIFFRN_SCALE_GROUP to DIFFRN_SCALE_GROUP in description Corrected _refine_ls_restr_ncs.model_details to _refine_ls_restr_ncs.ncs_model_details in example Corrected _refln.observed_criterion to _reflns.observed_criterion in description Corrected _struct_biol_view.view_id to _struct_biol_view.id in example Corrected _chem_comp_link.id to _chem_comp_link.link_id in example Corrected _chem_comp_link.comp_type_1 to _chem_comp_link.type_comp_1 Corrected _chem_comp_link.comp_type_1 to _chem_comp_link.type_comp_1 Corrected _entry_link.link_id to _entry_link.entry_id in description Changes (JDW): Corrections to REFINE_HIST category example and removal of a few misplaced colons.et §0.9.011997-01-31 Changes (PMDF): + Removed occurrance of two or more blank lines + Enforced rule of no apostrophes around values for _item_sub_category.id + Enforced rule of no apostrophes around values for_item_default.value + Enforced rule of no apostrophes around values for_item.mandatory_code and fixed one alignment problem + Enforced rule of no apostrophes around values for _item_related.function_code and fixed a few alignment problems + Added _item.mandatory_code for _diffrn_refln.wavelength_id + Changed cifdic.c94 to cif_core.dic in _item_aliases.dictionary everywhere + Changed 2.0 to 2.0.1 in _item_aliases.version everywhere + Changed to consistent usage of kelvins instead of kelvin, got rid of capitalized versions + Removed capitalized usages of angstroms + Enforced rule of no apostrophes around values for _item_units.code + Fixed alignment problems with a few _category_key.name valuess 61.0.001997-10-14 Changes (PMDF): + Editorial changes in light of proof-reading by B. McMahon and I.D. Brown + No data names or enumeration values have changed, with the exception of the addition of the enumeration value 'other' to exptl.method + The bulk of the changes, which are too numerous to list there, were fixing spelling and grammar errors, and providing missing definitions + In a few cases, data definitions were reworded for clarity + Replaced erroneous occurances of Y~calc~ with Y~obs~ in the defintions of weighted R factors (Ian Tickle)  `2.0.012000-10-17 Changes (JDW): + Integrated new definitions and extensions to existing categories. Additional data definitions submitted by Kim Henrick. Content of phasing definitions reviewed by Paula Fitgerald. Content of refinement definitions reviewed by Dale Tronrud. Editorial review by Helen Berman, John Westbrook, and Paula Fitzgerald. New Items included in this version: _phasing_MIR.d_res_high, _phasing_MIR.d_res_low, _phasing_MIR.FOM, _phasing_MIR.FOM_acentric, _phasing_MIR.FOM_centric, _phasing_MIR.reflns, _phasing_MIR.reflns_acentric, _phasing_MIR.reflns_centric, _phasing_MIR.reflns_criterion, _phasing_MIR_der.power_acentric, _phasing_MIR_der.power_centric, _phasing_MIR_der.R_cullis_acentric, _phasing_MIR_der.R_cullis_anomalous, _phasing_MIR_der.R_cullis_centric, _phasing_MIR_der.reflns_acentric, _phasing_MIR_der.reflns_anomalous, _phasing_MIR_der.reflns_centric, _phasing_MIR_der_site.occupancy_anom, _phasing_MIR_der_site.occupancy_anom_su, _phasing_MIR_der_site.occupancy_iso, _phasing_MIR_der_site.occupancy_iso_su, _phasing_MIR_shell.FOM_acentric, _phasing_MIR_shell.FOM_centric, _phasing_MIR_shell.reflns_acentric, _phasing_MIR_shell.reflns_anomalous, _phasing_MIR_shell.reflns_centric, _refine.correlation_coeff_Fo_to_Fc, _refine.correlation_coeff_Fo_to_Fc_free, _refine.overall_SU_B, _refine.overall_SU_ML, _refine.overall_SU_R_Cruickshank_DPI, _refine.overall_SU_R_free, _refine.overall_FOM_free_R_set, _refine.overall_FOM_work_R_set, _refine_analyze.RG_d_res_high, _refine_analyze.RG_d_res_low, _refine_analyze.RG_free, _refine_analyze.RG_work, and _refine_analyze.RG_free_work_ratio. + New categories included in this version: REFINE_FUNCT_MINIMIZED,REFINE_LS_RESTR_TYPE, REFLN_SYS_ABS. + Modification of examples for _refine_ls_restr.type + Contributed editorial and typographical corrections. + Corrected incomplete keys in categories PHASING_MAD_SET and DATABASE_PDB_REV_RECORD. + _exptl.method enumerations moved to examples. + Added database codes for RCSB and EBI. + Fixed item examples in _publ_body.label. A2.0.022000-10-24 Changes (JDW): + Updated enumerations for _database_PDB_rev.mod_type. + Updated enumerations for _struct_conn_type.id + Corrected data type of _refine_ls_shell.percent_reflns_obs from int to float + Updated preliminary description of _database_PDB_rev.status. + Changed regular expression for float to accept trailing decimal (ie. dd.) + Add () to regular expressions for code and ucode. + Added L-saccharide, D-saccharide, saccharide to enumerants for _chem_comp.type to handle monosaccarided components where linking cannot be inferred._NU /2.0.032000-11-09 Changes (JDW): + Relax regular expression for atom names to accept blanks in atom names in order to support nomenclature used in many existing macromolecular data files. Data type "atcode" has been assigned to _chem_comp_atom.atom_id, _atom_site.auth_atom_id and all related items.i ‡2.0.042004-04-21 Changes (JDW): + Changed working name and packaging of dictionary. + _reflns_shell_number_possible range data type error fixed + Fix syntax errors in category examples. + Remove nonsense zero value default values + Remove all default values from *_esd items + Make _atom_site.label_* mandatory + Make _atom_site.auth_asym_id mandatory + Make _software.citation_id optional  2.0.052004-08-04 Changes (JDW): + Changed data type of _refine.ls_redundancy_reflns_all, _refine.ls_redundancy_reflns_obs, _refine_ls_shell.redundancy_reflns_all, _refine_ls_shell.redundancy_reflns_obs from int to float.g ß*2.0.062005-03-03 Changes (JDW): + The following data items added to maintain data item correspondence with the CIF CORE dictionary V 2.3. All aliases in section 1 updated to version 2.3. _atom_site.adp_type _atom_site.refinement_flags _atom_site.refinement_flags_adp _atom_site.refinement_flags_occupancy _atom_site.refinement_flags_posn _atom_sites.special_details _atom_type.scat_dispersion_source _audit_link.block_code _audit_link.block_description _cell.reciprocal_angle_alpha _cell.reciprocal_angle_beta _cell.reciprocal_angle_gamma _cell.reciprocal_angle_alpha_esd _cell.reciprocal_angle_beta_esd _cell.reciprocal_angle_gamma_esd _cell.reciprocal_length_a _cell.reciprocal_length_b _cell.reciprocal_length_c _cell.reciprocal_length_a_esd _cell.reciprocal_length_b_esd _cell.reciprocal_length_c_esd _cell.special_details _chemical.absolute_configuration _chemical.melting_point_gt _chemical.melting_point_lt _chemical.optical_rotation _chemical.properties_biological _chemical.properties_physical _chemical.temperature_decomposition _chemical.temperature_decomposition_esd _chemical.temperature_decomposition_gt _chemical.temperature_decomposition_lt _chemical.temperature_sublimation _chemical.temperature_sublimation_esd _chemical.temperature_sublimation_gt _chemical.temperature_sublimation_lt _citation.database_id_CSD _database.CSD_history _database.code_CAS _database.code_CSD _database.code_ICSD _database.code_MDF _database.code_NBS _database.code_PDB _database.code_PDF _database.code_depnum_ccdc_fiz _database.code_depnum_ccdc_journal _database.code_depnum_ccdc_archive _diffrn.ambient_pressure _diffrn.ambient_pressure_esd _diffrn.ambient_pressure_gt _diffrn.ambient_pressure_lt _diffrn.ambient_temperature _diffrn.ambient_temperature_esd _diffrn.ambient_temperature_gt _diffrn.ambient_temperature_lt _diffrn_attenuator.material _diffrn_detector.area_resol_mean _diffrn_detector.dtime _diffrn_refln.class_code _diffrn_refln.intensity_u _diffrn_reflns.av_unetI/netI _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.av_sgI/I _diffrn_reflns_class.av_uI/I _diffrn_reflns_class.code _diffrn_reflns_class.description _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.number _diffrn_source.take-off_angle _diffrn_standards.scale_u _exptl_crystal.colour_lustre _exptl_crystal.colour_modifier _exptl_crystal.colour_primary _exptl_crystal.density_meas _exptl_crystal.density_meas_esd _exptl_crystal.density_meas_gt _exptl_crystal.density_meas_lt _exptl_crystal.density_meas_temp _exptl_crystal.density_meas_temp_esd _exptl_crystal.density_meas_temp_gt _exptl_crystal.density_meas_temp_lt _geom_bond.valence _publ_author.id_iucr _refine.ls_R_factor_gt _refine.ls_goodness_of_fit_gt _refine.ls_goodness_of_fit_ref _refine.ls_shift/esd_max _refine.ls_shift/esd_mean _refine.ls_shift/su_max _refine.ls_shift/su_max_lt _refine.ls_shift/su_mean _refine.ls_shift/su_mean_lt _refine_ls_class.code _refine_ls_class.d_res_high _refine_ls_class.d_res_low _refine_ls_class.R_factor_gt _refine_ls_class.R_factor_all _refine_ls_class.R_Fsqd_factor _refine_ls_class.R_I_factor _refine_ls_class.wR_factor_all _refln.class_code _refln.d_spacing _refln.include_status _refln.mean_path_length_tbar _refln.observed_status _refln.sint/lambda _reflns.Friedel_coverage _reflns.number_gt _reflns_class.code _reflns_class.description _reflns_class.d_res_high _reflns_class.d_res_low _reflns_class.number_gt _reflns_class.number_total _reflns_class.R_factor_all _reflns_class.R_factor_gt _reflns_class.R_Fsqd_factor _reflns_class.R_I_factor _reflns_class.wR_factor_all _reflns_shell.meanI_over_sigI_gt _reflns_shell.meanI_over_uI_all _reflns_shell.meanI_over_uI_gt _reflns_shell.number_measured_gt _reflns_shell.number_unique_gt _reflns_shell.percent_possible_gt _reflns_shell.Rmerge_F_gt _reflns_shell.Rmerge_I_gt _space_group.crystal_system _space_group.id _space_group.IT_number _space_group.name_Hall _space_group.name_H-M_alt _space_group_symop.id _space_group_symop.operation_xyz _space_group_symop.sg_id _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.B _valence_param.details _valence_param.id _valence_param.ref_id _valence_param.Ro _valence_ref.id _valence_ref.reference Changes (BM): 2005-03-03 Editorial changes to accompany International Tables Volume G publication (B. McMahon): + Fixed broken example loop for _phasing_MAD_ratio.* + Expanded the definitions for _phasing_MIR_der_refln.HL_A_iso (and B, C and D terms) and provided literature reference + Abbreviation .FOM (for figure-of-merit) consistently rendered lowercase + Expanded the definitions for _refine.solvent_model_param_bsol (and *_ksol) and provided literature reference + Rearranged the order of entries in the REFINE_ANALYZE category to preserve strict alphabetisation + Removed _refine_ls_restr_type.U_sigma_weights from example in REFINE_LS_RESTR_TYPE category + Commented out the incorrect example for the CHEM_COMP_LINK category + For the example in the ENTITY_NAME_SYS category supplied the EC number and the systematic name "water"; also trimmed the irrelevant last line of the definition. + Changed the vague 'x,x-pyranoside' example of _entity_name_sys.name to 'hydroquinone-beta-D-pyranoside' and matched this with 'arbutin' for _entity_name_com.name + Removed the CAVEAT and REMARK terms (and PDB code trailers) from the contents pf the _database_PDB_caveat.* and *_remark.* examples in accordance with current PDB practice + Updated reference to Tickle et al. in _refine_analyze.RG_free_work_ratio + Fixed few minor typos + Cosmetic reflowing of textual examples to aid typesetting + Added Engh & Huber and Priestle references to example details + Changed upper enumeration limit of _atom_site_attached_hydrogens to 8 in line with current Core dictionary + Added URL of PDB format description to _database_PDB_rev.mod_type + Extended enumeration list of _publ.requested_category for Acta E papers + Updated definition of _refine.ls_abs_structure_Flack and *_Rogers to reflect the more correct wording of the current Core dictionary. + Added _item_range.maximum and *minimum to _refine.ls_abs_structure_Rogers in line with new wording of definition. Changes (NJA): 2005-03-03 + Commented out duplicate save frames for following items with _item_aliases.version 2.0.1: _atom_site.refinement flags, _database.code_CAS, _database.code_CSD _database.code_ICSD, _database.code_MDF, _database.code_NBS _database.code_PDF, _diffrn.ambient_pressure, _diffrn.ambient_pressure.esd _diffrn_detector.dtime, _exptl_crystal.density.meas _exptl_crystal.density_meas_temp, _refln.mean_path_length_tbar Changes (BM): 2005-03-03 + Fixed erroneous _item.name in save__diffrn.ambient_pressure_esd + Removed erroneous aliases to *_esd quantities in coreCIF 2.3: _cell_reciprocal_angle_alpha_esd, _cell_reciprocal_angle_beta_esd _cell_reciprocal_angle_gamma_esd, _cell_reciprocal_length_a_esd _cell_reciprocal_length_b_esd, _cell_reciprocal_length_c_esd _chemical_temperature_decomposition_esd _chemical_temperature_sublimation_esd _diffrn.ambient_pressure_esd, _diffrn_ambient_temperature_esd _exptl_crystal_density_meas_esd, _exptl_crystal_density_meas_temp_esd + Removed redundant aliases: _cell.special_details ( = _cell.details) _diffrn.ambient_temperature ( = _diffrn.ambient_temp) _refine.ls_shift/esd_max ( = _refine.ls_shift_over_esd_max) _refine.ls_shift/esd_mean ( = _refine.ls_shift_over_esd_mean) _refln.observed_status ( = _refln.status) _refln.sint/lambda ( = _refln.sint_over_lambda) + Changed _refine.ls_shift/su_max to _refine.ls_shift_over_su_max and likewise for *_lt, *_mean and *_max_lt Changes (NJA): 2005-03-07 + Changed _reflns.class_d_res_low to _reflns_class.d_res_low in description of _reflns_class.wR_factor_all + Added [][] to _atom_sites.Cartn_transf_matrix, _diffrn_reflns.transf_matrix and _diffrn_orient_matrix.UB for consistency throughout. + Changed _chem_comp_link.type_1 and _2 to _chem_comp_link.type_comp_1 and 2 in _chem_link_angle.atom_id_1 and _2 + Changed all occurences of _diffrn.ambient_temperature to _diffrn.ambient_temp + Changed _diffrn_reflns.class_code to _diffrn_reflns_class.code in _diffrn_refln.class_code + Changed _geom_bond.distance to _geom_bond.dist in description of _geom_bond.valence. + Changed _refln.observed_status to _refln.status in refln.include_status + Changed _reflns.special_details to _reflns.details in _reflns.number_gt and _reflns_class.number_gt + Created new entry for _reflns.threshold_expression, as no entry existed and many item descriptions referred to _reflns_threshold_expression (these were then changed to _reflns.threshold_expression). + Changed _struct_mon_prot.alt_id, _struct_mon_prot.asym_id, _struct_mon_prot.comp_id and _struct_mon_prot.seq_id to _struct_mon_prot.label_alt_id, _struct_mon_prot.label_asym_id, _struct_mon_prot.label_comp_id and _struct_mon_prot.label_seq_id in Example 1 of _struct_mon_prot. + Changed _struct_site_view.view_id to _struct_site_view.id in Example 1 of _struct_site_view.  92.0.072005-03-03 Changes (JDW) 2005-03-08 + Changed related references to _diffrn.ambient_temperature to _diffrn.ambient_temp + Changed related references to _refln.observed_status to _refln.status + Restore original case to FOM - although case is not an issue for mmCIF it is an issue for XML translations.al. Q2.0.082005-04-06 Changes (JDW) 2005-04-06 + Added mandatory code _cell.reciprocal_angle_beta _cr ¼2.0.092005-06-27 Internal dates used for housekeeping prior to release 2005-04-13 Changes (NJA) 2005-04-13 + Minor corrections to spelling and punctuation. + pdb_group definition: Brookhaven Protein Data Bank changed to Protein Data Bank. 2005-04-14 Changes (NJA) 2005-04-14 + Minor corrections to spelling and punctuation. + _atom_sites.solution_* descriptions edited so each appropriate to the particular data name. +_chem_comp.formula description edited to match that in core dictionary +_chem_comp.three_letter_code: several typing errors in amino-acid and base names corrected. +_chem_comp_atom.model_Cartn_z: 'The x component ...' changed to 'The z component...' +_chemical.melting_point_* descriptions edited so each appropriate to the particular data name. +_chemical.temperature_decomposition_* descriptions edited so each appropriate to the particular data name. +_chemical.temperature_sublimation_* descriptions edited so each appropriate to the particular data name. 2005-04-15 Changes (NJA) 2005-04-15 + Minor corrections to spelling and punctuation. +_citation.journal_id_CSD description, Brookhaven Protein Data Bank changed to Protein Data Bank. +_database.code_* entries edited so each is relevant to the particular data name +_database_PDB_matrix.scale[3][3]: description changed from 'The [1][1] element of the PDB SCALE matrix.' to 'The [3][3] element of the PDB SCALE matrix.' +_diffrn.ambient_pressure_gt and _lt, descriptions edited so each is relevant to the particular data name. +_diffrn.ambient_temp_gt and _lt, descriptions edited so each is relevant to the particular data name. +_diffrn_attenuator.scale description changed to match that in the core dictionary. +_diffrn_radiation_wavelength.id: _diffrn_radiation_wavelength in description changed to _diffrn_radiation_wavelength.wavelength +_diffrn_reflns_class.av_sgI/I description [sum|u(net I)|/sum|net I|] changed to [sum|sigma(net I)|/sum|net I|] +_diffrn_reflns_class.d_res_high and _low descriptions changed to match those in the core dictionary +diffrn_source Example 1 _diffrn_source.power '50 kw, 180 mA' changed to _diffrn_source.power 50 and _diffrn_source.current 180 +_exptl_crystal.density_Matthews year of reference corrected from 1960 to 1968 +_exptl_crystal.density_meas_gt and _lt descriptions edited so each is relevant to the particular data name. +_exptl_crystal.density_meas_temp_gt and _lt descriptions edited so each is relevant to the particular data name. +geom_contact and geom_bond Example 1 year for reference corrected from 1991 to 1992 +_phasing_MAD_ratio.d_res_high and low ; _phasing_MAD_set.d_res_high and _low; _phasing_MIR.d_res_high and low; _phasing_MIR_der.d_res_high and low; _phasing_MIR_der_shell.d_res_high and low; _phasing_MIR_shell.d_res_high and low and _refine.ls_d_res_high and low rephrased to correspond to similar terms in the core dictionary. +Spelling of Lattman corrected in references to Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. +Temperature factor replaced by displacement parameter throughout. +refine Example 2 _refine.ls_weighting_scheme 'calc w=1/(\s^2^(F)+0.0004F^2^)' split into _refine.ls_weighting_scheme and _refine.ls_weighting_details +_refine.ls_extinction_coef and _refine.ls_extinction_method reference to Becker and Coppens corrected to 129-147, 148-153 (is two articles). +_refine.ls_restrained_S_all and _obs: Y~calc~ = the observed coefficients changed toY~calc~ = the calculated coefficients 2005-04-18 Changes (NJA) 2005-04-18 + Minor corrections to spelling and punctuation. + temperature factor changed to displacement parameter throughout + _refine_ls_class.R_factor_all 'and for significantly intense reflections (see _reflns.threshold_expression) ' removed from description. + _refine_ls_class.R_factor_gt 'for all reflections' removed from description. + _refine_ls_class.d_res_high and _low, _refine_analyze.RG_d_res_high and _low, _refine_ls_shell.d_res_high and _low, _reflns.d_resolution_high and low, _reflns_class.d_res_high and _low, _reflns_shell.d_res_high and _low definitions edited to match related definitions in the core dictionary + _refln.intensity_calc _meas, _sigma edited to match corresponding entries in the core dictionary + _reflns.Friedel_coverage in description _reflns_number_total changed to _reflns.number_all. + _reflns_class.R_factor_all 'and for significantly intense reflections (see _reflns.threshold_expression)' removed from description. + _reflns_class.R_factor_gt 'all reflections, and for' removed from description + _reflns_class.number_total in description: _reflns_special_details changed to _reflns.details 2005-04-19 Changes (NJA) 2005-04-19 + Minor corrections to spelling and punctuation. + _valence_param.ref_id description: _valence_ref_id changed to _valence_ref.id + References to International Tables updated. 2005-04-22 Changes (NJA) 2005-04-22 + _cell.reciprocal_angle_alpha, beta and gamma: descriptions edited so each appropriate to the particular data name. + _cell.reciprocal_length_a, b and c: descriptions edited so each appropriate to the particular data name. + _struct_mon_nucl.chi1 and _chi2; descriptions edited from `... sugar-base torsion angle chi...' to '... sugar-base torsion angle chi1' and '... sugar-base torsion angle chi2' 2005-05-03 Changes (NJA) 2005-05-03 + several data items *_esd edited so that the description reads 'the standard uncertainly of *', not 'the standard uncertainty of *_esd' + several DDL1 datanames in descriptions changed to DDL2 datanames 2005-05-10 Changes (NJA) 2005-05-10 + _citation.journal_id_CSD example changed from 070 to 0070 + Mursudov and Dodson (1997) references corrected + References to Cruickshank DPI updated + References to Luzzati (1952) corrected 2005-06-23 Changes (NJA) 2005-06-23 _publ_author.email added. Corrections for IT G Chapter 4.5 included. 2005-06-25 (BM) ITEM_UNITS_LIST: cosmetic changes to definitions of some units ITEM_UNITS_CONVERSION: multipliers in electrons per cubed terms fixed 2005-06-27 (BM) Some minor editorial changes to ensure consistency with latest pdbx dictionary version. Only significant change: + in _citation.id the listing for _software.citation_id has _item.mandatory_code changed to "no" to match the value in save__software.citation_id and to match pdbx ¯2.0.102006-02-24 Changes (jdw): + Added category groups to audit_link, diffrn_reflns_class, refine_ls_class, reflns_class, space_group, space_group_symop, valence_param, valence_ref.. 42.0.112007-05-30 Changes (jdw): + Make all key items mandatory. versionupdaterevisioned tindex_0rV9Ch sub_category ³cartesian_coordinate The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.sØcartesian_coordinate_esd The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.…fractional_coordinate The collection of x, y, and z components of a position specified with reference to unit cell directions.in¹fractional_coordinate_esd The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions.ef5matrix The collection of elements of a matrix.F jmiller_index The collection of h, k, and l components of the Miller index of a reflection. ( Hcell_length The collection of a, b, and c axis lengths of a unit cell.0|cell_length_esd The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell.i Mcell_angle The collection of alpha, beta, and gamma angles of a unit cell.0cell_angle_esd The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell.t¶mm_atom_site_auth_label The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site.del“mm_atom_site_label The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site.l.t5vector The collection of elements of a vector.  iddescriptionl.ttiindex_0dV9tecategory_group_listtFinclusive_group. Categories that belong to the macromolecular dictionary.ou ?atom_groupinclusive_group Categories that describe the properties of atoms. `audit_groupinclusive_group Categories that describe dictionary maintenance and identification.1] 5cell_groupinclusive_group Categories that describe the unit cell.ifLchemical_groupinclusive_group Categories that describe chemical properties and nomenclature.t_tHchem_comp_groupinclusive_group Categories that describe components of chemical structure.crechem_link_groupinclusive_group Categories that describe links between components of chemical structure.o?citation_groupinclusive_group Categories that provide bibliographic references.bcomputing_groupinclusive_group Categories that describe the computational details of the experiment.compliance_groupinclusive_group Categories that are included in this dictionary specifically to comply with previous dictionaries._Mvdatabase_groupinclusive_group Categories that hold references to entries in databases that contain related information.n Mdiffrn_groupinclusive_group Categories that describe details of the diffraction experiment. 9entity_groupinclusive_group Categories that describe chemical entities. ?entry_groupinclusive_group Categories that pertain to the entire data block.w;  Jexptl_groupinclusive_group Categories that hold details of the experimental conditions. Mgeom_groupinclusive_group Categories that hold details of molecular and crystal geometry. o ²iucr_groupinclusive_group Categories that are used for manuscript submission and internal processing by the staff of the International Union of Crystallography.s pdb_groupinclusive_group Categories that pertain to the file-format or data-processing codes used by the Protein Data Bank.i /phasing_groupinclusive_group Categories that describe phasing.. 2refine_groupinclusive_group Categories that describe refinement.Y~c Nrefln_groupinclusive_group Categories that describe the details of reflection measurements. bstruct_groupinclusive_group Categories that contain details about the crystallographic structure. re<symmetry_groupinclusive_group Categories that describe symmetry information._gt idparent_iddescription rindex_0rV9_hitem_type_listre'.codechar[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words ..._re'Bucodeuchar[_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* code item types/single words (case insensitive) ... /4linechar[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items ...d/Fulineuchar[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* char item types / multi-word items (case insensitive)...d13textchar[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* text item types / multi-line text ...qintnumb-?[0-9]+ int item types are the subset of numbers that are the negative or positive integers.Cffloatnumb-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? float item types are the subset of numbers that are the floating numbers..r!.nameuchar_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+ name item types take the form... 0idnameuchar[_A-Za-z0-9]+ idname item types take the form...=anychar.* A catch all for items that may take any form...su -.yyyy-mm-ddchar[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] Standard format for CIF dates. %/uchar3uchar[+]?[A-Za-z0-9][A-Za-z0-9][A-Za-z0-9] data item for 3 character codesn/uchar1uchar[+]?[A-Za-z0-9] data item for 1 character codescha9âsymopchar([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided.-5atcodechar[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* Character data type for atom names ... codeprimitive_codeconstructdetailoupindex_0V9Chitem_units_lista( centimetrescentimetres (metres * 10^( -2))at millimetresmillimetres (metres * 10^( -3))0r nanometresnanometres (metres * 10^( -9)) angstromsangstroms (metres * 10^(-10)) picometrespicometres (metres * 10^(-12))d  femtometresfemtometres (metres * 10^(-15))l reciprocal_metresreciprocal metres (metres^(-1))1reciprocal_centimetresreciprocal centimetres ((metres * 10^( -2))^(-1))f1reciprocal_millimetresreciprocal millimetres ((metres * 10^( -3))^(-1))o1reciprocal_nanometresreciprocal nanometres ((metres * 10^( -9))^(-1))ac1reciprocal_angstromsreciprocal angstroms ((metres * 10^(-10))^(-1))tio1reciprocal_picometresreciprocal picometres ((metres * 10^(-12))^(-1))ac(nanometres_squarednanometres squared (metres * 10^( -9))^2d (angstroms_squaredangstroms squared (metres * 10^(-10))^2 sp/8pi2_angstroms_squared8pi^2 * angstroms squared (metres * 10^(-10))^2x (picometres_squaredpicometres squared (metres * 10^(-12))^2_i&nanometres_cubednanometres cubed (metres * 10^( -9))^3Mi&angstroms_cubedangstroms cubed (metres * 10^(-10))^3th &picometres_cubedpicometres cubed (metres * 10^(-12))^3ce kilopascalskilopascals  gigapascalsgigapascalsedhourshoursf minutesminutes secondssecondsce microsecondsmicrosecondsdegreesdegrees (of arc)adegrees_per_minutedegrees (of arc) per minuted  celsiusdegrees (of temperature) Celsiusvkelvinsdegrees (of temperature) Kelvinma electronselectronselectrons_squaredelectrons squaredolDelectrons_per_nanometres_cubed electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3))tiCelectrons_per_angstroms_cubed electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3))Delectrons_per_picometres_cubed electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3)) a kilowattskilowatts  milliamperesmilliamperes kilovoltskilovoltsmegagrams_per_cubic_metremegagrams per cubic metre0dpixels_per_millimetrepixels per millimetre arbitrary arbitrary system of units.codedetailcrarindex_0V9ouitem_units_conversion thU centimetresmillimetres*1.0E+01pi centimetresnanometres*1.0E+07ibe centimetresangstroms*1.0E+08 centimetrespicometres*1.0E+10rou centimetresfemtometres*1.0E+13el millimetrescentimetres*1.0E-01  millimetresnanometres*1.0E+06ert millimetresangstroms*1.0E+07 millimetrespicometres*1.0E+09at  millimetresfemtometres*1.0E+12 nanometrescentimetres*1.0E-07  nanometresmillimetres*1.0E-06 of nanometresangstroms*1.0E+01 nanometrespicometres*1.0E+03 nanometresfemtometres*1.0E+06 angstromscentimetres*1.0E-08 angstromsmillimetres*1.0E-07 angstromsnanometres*1.0E-01 angstromspicometres*1.0E+02  angstromsfemtometres*1.0E+05 picometrescentimetres*1.0E-10th  picometresmillimetres*1.0E-09gro picometresnanometres*1.0E-03 picometresangstroms*1.0E-02  picometresfemtometres*1.0E+03 femtometrescentimetres*1.0E-13or femtometresmillimetres*1.0E-12im femtometresnanometres*1.0E-06  femtometresangstroms*1.0E-05 femtometrespicometres*1.0E-03 reciprocal_centimetresreciprocal_millimetres*1.0E-01reciprocal_centimetresreciprocal_nanometres*1.0E-07sreciprocal_centimetresreciprocal_angstroms*1.0E-08oureciprocal_centimetresreciprocal_picometres*1.0E-10oreciprocal_millimetresreciprocal_centimetres*1.0E+01reciprocal_millimetresreciprocal_nanometres*1.0E-06rreciprocal_millimetresreciprocal_angstroms*1.0E-07streciprocal_millimetresreciprocal_picometres*1.0E-09oreciprocal_nanometresreciprocal_centimetres*1.0E+07creciprocal_nanometresreciprocal_millimetres*1.0E+06ireciprocal_nanometresreciprocal_angstroms*1.0E-01reciprocal_nanometresreciprocal_picometres*1.0E-03nereciprocal_angstromsreciprocal_centimetres*1.0E+08rireciprocal_angstromsreciprocal_millimetres*1.0E+07reciprocal_angstromsreciprocal_nanometres*1.0E+01ilsreciprocal_angstromsreciprocal_picometres*1.0E-02reciprocal_picometresreciprocal_centimetres*1.0E+10mreciprocal_picometresreciprocal_millimetres*1.0E+09 reciprocal_picometresreciprocal_nanometres*1.0E+03reciprocal_picometresreciprocal_angstroms*1.0E+01\{}nanometres_squaredangstroms_squared*1.0E+02dnanometres_squaredpicometres_squared*1.0E+06angstroms_squarednanometres_squared*1.0E-02iangstroms_squaredpicometres_squared*1.0E+04{angstroms_squared8pi2_angstroms_squared*78.9568rpicometres_squarednanometres_squared*1.0E-06picometres_squaredangstroms_squared*1.0E-04wnanometres_cubedangstroms_cubed*1.0E+03rnanometres_cubedpicometres_cubed*1.0E+09angstroms_cubednanometres_cubed*1.0E-03angstroms_cubedpicometres_cubed*1.0E+06opicometres_cubednanometres_cubed*1.0E-09picometres_cubedangstroms_cubed*1.0E-06* kilopascalsgigapascals*1.0E-06  gigapascalskilopascals*1.0E+06hahoursminutes*6.0E+01hoursseconds*3.6E+03 hoursmicroseconds*3.6E+09iteminuteshours/6.0E+01minutesseconds*6.0E+01id minutesmicroseconds*6.0E+07secondshours/3.6E+03secondsminutes/6.0E+01 secondsmicroseconds*1.0E+06] microsecondshours/3.6E+09rd  microsecondsminutes/6.0E+07a microsecondsseconds/1.0E+06 celsiuskelvins-273.0kelvinscelsius+273.0electrons_per_nanometres_cubedelectrons_per_angstroms_cubed*1.0E+03aelectrons_per_nanometres_cubedelectrons_per_picometres_cubed*1.0E+09electrons_per_angstroms_cubedelectrons_per_nanometres_cubed*1.0E-03pelectrons_per_angstroms_cubedelectrons_per_picometres_cubed*1.0E+06ielectrons_per_picometres_cubedelectrons_per_nanometres_cubed*1.0E-09electrons_per_picometres_cubedelectrons_per_angstroms_cubed*1.0E-06  from_codeto_codeoperatorfactor index_0 V9 category§ß  Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category.atom_sitenommcif_std.dicr Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used.atom_site_anisotropnommcif_std.dicl ¾  Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites.atom_sitesnommcif_std.dico Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block.atom_sites_altnommcif_std.dictÅ Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs.atom_sites_alt_ensnommcif_std.dic­ Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure.atom_sites_alt_gennommcif_std.dic‘ Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites.atom_sites_footnotenommcif_std.dicsÄ  Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors.atom_typenommcif_std.dic² Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block.auditnommcif_std.dicetz  Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block.audit_authornommcif_std.dicnveÆ  Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant.audit_conformnommcif_std.dicntÎ Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block.audit_contact_authornommcif_std.dicesfw Data items in the CELL category record details about the crystallographic cell parameters.cellnommcif_std.dictr– Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters.cell_measurementnommcif_std.dic1.06 Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data.cell_measurement_reflnnommcif_std.dic˜  Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components.chem_compnommcif_std.dict Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both.chem_comp_anglenommcif_std.dicŠ Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories.chem_comp_atomnommcif_std.dici Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both.chem_comp_bondnommcif_std.dicý Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category.chem_comp_chirnommcif_std.dic” Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component.chem_comp_chir_atomnommcif_std.dicco€ Data items in the CHEM_COMP_LINK category give details about the links between chemical components.chem_comp_linknommcif_std.dicÞ Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category.chem_comp_planenommcif_std.dicˆ Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component.chem_comp_plane_atomnommcif_std.dic   Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category.chem_comp_tornommcif_std.dicL Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.chem_comp_tor_valuenommcif_std.dicre{  Data items in the CHEM_LINK category give details about the links between chemical components.chem_linknommcif_std.dic_Š Data items in the CHEM_LINK_ANGLE category record details about angles in a link between chemical components.chem_link_anglenommcif_std.dic™ Data items in the CHEM_LINK_BOND category record details about bonds in a link between components in the chemical structure.chem_link_bondnommcif_std.dicm  Data items in the CHEM_LINK_CHIR category provide details about the chiral centres in a link between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category.chem_link_chirnommcif_std.dic± Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components.chem_link_chir_atomnommcif_std.dicaþ Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category.chem_link_planenommcif_std.dic– Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components.chem_link_plane_atomnommcif_std.diceco2  Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category.chem_link_tornommcif_std.dic L Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.chem_link_tor_valuenommcif_std.dic· Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values.chemicalnommcif_std.dicca Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity.chemical_conn_atomnommcif_std.dich Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms.chemical_conn_bondnommcif_std.dic   Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and _chemical_formula.sum. For the data item _chemical_formula.moiety, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for _chemical_formula.moiety formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum.chemical_formulanommcif_std.dicto® Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.citationnommcif_std.dic « Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list.citation_authornommcif_std.dicemi¾ Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list.citation_editornommcif_std.dic´  Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead.computingnommcif_std.dicÊ Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs.databasenommcif_std.dic ´  Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created.database_2nommcif_std.dic¡ Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.database_PDB_caveatnommcif_std.dic_— The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.database_PDB_matrixnommcif_std.dicory/ Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.database_PDB_remarknommcif_std.dic prj Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.database_PDB_revnommcif_std.dicEMIs Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.database_PDB_rev_recordnommcif_std.dictio The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file.database_PDB_tvectnommcif_std.dicin  Data items in the DIFFRN category record details about the diffraction data and their measurement.diffrnnommcif_std.dicŠ Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed.diffrn_attenuatornommcif_std.dics.É Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation.diffrn_detectornommcif_std.dicf Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured.diffrn_measurementnommcif_std.dic¸ Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data.diffrn_orient_matrixnommcif_std.dicaÚ Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities.diffrn_orient_reflnnommcif_std.dicU Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. diffrn_radiationnommcif_std.dic9 Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam.diffrn_radiation_wavelengthnommcif_std.dicn"  Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id.diffrn_reflnnommcif_std.dicuct¼  Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set.diffrn_reflnsnommcif_std.dicj Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set.diffrn_scale_groupnommcif_std.dic “  Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment.diffrn_sourcenommcif_std.dicig Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections.diffrn_standard_reflnnommcif_std.dic.‚ Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves.diffrn_standardsnommcif_std.dic ½ Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit.entitynommcif_std.dicgob Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used for the STRUCT_BIOL data items and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, not transfer- RNA.entity_keywordsnommcif_std.dicr  Data items in the ENTITY_LINK category give details about the links between entities.entity_linknommcif_std.dicc Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin.entity_name_comnommcif_std.dic N Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure.entity_name_sysnommcif_std.dicÕ  Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features.entity_polynommcif_std.dics• Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity.entity_poly_seqnommcif_std.dicFì Data items in the ENTITY_SRC_GEN category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid).entity_src_gennommcif_std.dicemsÜ Data items in the ENTITY_SRC_NAT category record details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural tissue.entity_src_natnommcif_std.dicems! There is only one item in the ENTRY category, _entry.id. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block.entrynommcif_std.dictio   Data items in the ENTRY_LINK category record the relationships between the current data block identified by _entry.id and other data blocks within the current file which may be referenced in the current data block.entry_linknommcif_std.dicychÛ Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed.exptlnommcif_std.dic_Å  Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density.exptl_crystalnommcif_std.dicinto Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces.exptl_crystal_facenommcif_std.dic” Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal.exptl_crystal_grownommcif_std.dicer Ü Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be given in _exptl_crystal_grow_comp.details using the solutions described in EXPTL_CRYSTAL_GROW_COMP.exptl_crystal_grow_compnommcif_std.dic Ç Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular geometry as calculated from the contents of the ATOM, CELL and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they provide a check on the correctness of both sets of data and enable the most important geometric data to be identified for publication by setting the appropriate publication flag.geomnommcif_std.dic. »  Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the contents of the ATOM, CELL and SYMMETRY data.geom_anglenommcif_std.dic»  Data items in the GEOM_BOND category record details about the bond lengths as calculated from the contents of the ATOM, CELL and SYMMETRY data.geom_bondnommcif_std.dicv  Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the contents of the ATOM, CELL and SYMMETRY data.geom_contactnommcif_std.dicly º  Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data.geom_hbondnommcif_std.dicaÏ  Data items in the GEOM_TORSION category record details about torsion angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. The vector direction _geom_torsion.atom_site_id_2 to _geom_torsion.atom_site_id_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.geom_torsionnommcif_std.dic i‰ Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a data block submitted for publication. The creator of a data block will not normally specify these data. The data names are not defined in the dictionary because they are for journal use only.journalnommcif_std.dické  Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a data block will not normally specify these data items.journal_indexnommcif_std.dicply# Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories.phasingnommcif_std.diclin  Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved.phasing_averagingnommcif_std.dicphaü Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases.phasing_isomorphousnommcif_std.diccoÞ  Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved.phasing_MADnommcif_std.dic½ Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases.phasing_MAD_clustnommcif_std.dicate Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases.phasing_MAD_exptnommcif_std.dic × Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution.phasing_MAD_rationommcif_std.dic ¦ Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment.phasing_MAD_setnommcif_std.dicú  Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS).phasing_MIRnommcif_std.dic) Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via _phasing_MIR_der.der_set_id and _phasing_MIR_der.native_set_id.phasing_MIR_dernommcif_std.dicf{ Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness.phasing_MIR_der_reflnnommcif_std.dicv` Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.)phasing_MIR_der_shellnommcif_std.dic> Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_site.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.)phasing_MIR_der_sitenommcif_std.dic ATà Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution.phasing_MIR_shellnommcif_std.dicMV  Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block.phasing_setnommcif_std.dicf Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; _phasing_set_refln.set_id indicates the data set to which a given record corresponds.phasing_set_reflnnommcif_std.dicess Data items in the PUBL category are used when submitting a manuscript for publication.publnommcif_std.dicŒ  Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication.publ_authornommcif_std.dic wä  Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.publ_bodynommcif_std.dic Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software.publ_manuscript_inclnommcif_std.dicoutx Data items in the REFINE category record details about the structure-refinement parameters.refinenommcif_std.dicng_> Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names.refine_analyzenommcif_std.dicaº  Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement.refine_B_isonommcif_std.dicAD_´ Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement.refine_funct_minimizednommcif_std.dicg_Mô  Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics.refine_histnommcif_std.dic iÈ Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement.refine_ls_restrnommcif_std.dic è Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains.refine_ls_restr_ncsnommcif_std.dicde› Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement.refine_ls_restr_typenommcif_std.dic ¾ Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution.refine_ls_shellnommcif_std.dic’ Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement.refine_occupancynommcif_std.dic ca Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.reflnnommcif_std.dicfinÅ  Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group.refln_sys_absnommcif_std.dic ž Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.reflnsnommcif_std.dic Õ  Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through _refln.scale_group_code.reflns_scalenommcif_std.dicÎ  Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution.reflns_shellnommcif_std.dics iÓ Data items in the SOFTWARE category record details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation. These data items allow computer programs to be referenced in more detail than data items in the COMPUTING category do.softwarenommcif_std.dic† Data items in the STRUCT category record details about the description of the crystallographic structure.structnommcif_std.dichˆ  Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit.struct_asymnommcif_std.dic a  Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit.struct_biolnommcif_std.dicaH Data items in the STRUCT_BIOL_GEN category record details about the generation of each biological unit. The STRUCT_BIOL_GEN data items provide the specifications of the components that constitute that biological unit, which may include symmetry elements.struct_biol_gennommcif_std.dic. € Data items in the STRUCT_BIOL_KEYWORDS category record keywords that describe each biological unit.struct_biol_keywordsnommcif_std.dicr¶ Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure.struct_biol_viewnommcif_std.dic   Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations.struct_confnommcif_std.dic º Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer.struct_conf_typenommcif_std.dicurnV  Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections.struct_connnommcif_std.dicº Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure.struct_conn_typenommcif_std.dicŒ Data items in the STRUCT_KEYWORDS category specify keywords that describe the chemical structure in this entry.struct_keywordsnommcif_std.dicess Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on.struct_mon_detailsnommcif_std.dicþ Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category.struct_mon_nuclnommcif_std.dicþ Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category.struct_mon_protnommcif_std.dicR Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in _struct_mon_details.prot_cis.struct_mon_prot_cisnommcif_std.dic¦ Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain.struct_ncs_domnommcif_std.dice  Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry.struct_ncs_dom_limnommcif_std.dic [ Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description.struct_ncs_ensnommcif_std.dicµ Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator.struct_ncs_ens_gennommcif_std.dic & Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations.struct_ncs_opernommcif_std.dicH  Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item _struct_ref.seq_align is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of _struct_ref.seq_dif is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category.struct_refnommcif_std.dic L Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry.struct_ref_seqnommcif_std.diche @ Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry.struct_ref_seq_difnommcif_std.dicvenj  Data items in the STRUCT_SHEET category record details about the beta-sheets.struct_sheetnommcif_std.dic Ò Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet.struct_sheet_hbondnommcif_std.diclÁ Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described.struct_sheet_ordernommcif_std.diccij Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range.struct_sheet_rangenommcif_std.dicrƒ Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets.struct_sheet_topologynommcif_std.dice   Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites).struct_sitenommcif_std.dicÇ Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites.struct_site_gennommcif_std.dicffiq Data items in the STRUCT_SITE_KEYWORDS category record keywords describing the site.struct_site_keywordsnommcif_std.dic¦ Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site.struct_site_viewnommcif_std.dic gio Data items in the SYMMETRY category record details about the space-group symmetry.symmetrynommcif_std.dict,‚ Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group.symmetry_equivnommcif_std.dic‘  Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF.audit_linknommcif_std.dicat² Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment.diffrn_reflns_classnommcif_std.dicà Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately.refine_ls_classnommcif_std.dicfou¼  Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class.reflns_classnommcif_std.dicn  Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary.space_groupnommcif_std.dicdc Contains information about the symmetry operations of the space group.space_group_symopnommcif_std.dicrF  Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken.valence_paramnommcif_std.dicer  Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken.valence_refnommcif_std.dic en  descriptionidmandatory_codeimplicit_keyoindex_0 V9 category_key/ _atom_site.idatom_site _atom_site_anisotrop.idatom_site_anisotroped _atom_sites.entry_idatom_sitesrr_atom_sites_alt.idatom_sites_alt_atom_sites_alt_ens.idatom_sites_alt_ens_atom_sites_alt_gen.ens_idatom_sites_alt_gen_atom_sites_alt_gen.alt_idatom_sites_alt_gen_atom_sites_footnote.idatom_sites_footnotehe _atom_type.symbolatom_typeit_audit.revision_idaudit  _audit_author.nameaudit_author  _audit_conform.dict_nameaudit_conform us _audit_conform.dict_versionaudit_conform_audit_contact_author.nameaudit_contact_author i_cell.entry_idcelle 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diffrn_groupdiffrn_orient_matrixinclusive_groupdiffrn_orient_reflnci diffrn_groupdiffrn_orient_reflncinclusive_groupdiffrn_radiationr diffrn_groupdiffrn_radiationinclusive_groupdiffrn_radiation_wavelength diffrn_groupdiffrn_radiation_wavelengthm inclusive_groupdiffrn_reflne diffrn_groupdiffrn_refln inclusive_groupdiffrn_reflns diffrn_groupdiffrn_reflnsct_inclusive_groupdiffrn_scale_groupim_ diffrn_groupdiffrn_scale_groupse inclusive_groupdiffrn_source diffrn_groupdiffrn_sourcet_ninclusive_groupdiffrn_standard_refln diffrn_groupdiffrn_standard_reflnstrinclusive_groupdiffrn_standards_ diffrn_groupdiffrn_standardsinclusive_groupentitymen entity_groupentitystinclusive_groupentity_keywordsn. entity_groupentity_keywordsr inclusive_groupentity_link_g chem_link_groupentity_linkm_inclusive_groupentity_name_comt_ entity_groupentity_name_cominclusive_groupentity_name_sysop entity_groupentity_name_sysf inclusive_groupentity_polyru entity_groupentity_poly_inclusive_groupentity_poly_seq entity_groupentity_poly_seqeinclusive_groupentity_src_gentru entity_groupentity_src_gend.inclusive_groupentity_src_natstr entity_groupentity_src_nat_hinclusive_groupentry entry_groupentry inclusive_groupentry_linkhee entry_groupentry_linkinclusive_groupexptl exptl_groupexptl inclusive_groupexptl_crystal exptl_groupexptl_crystalinclusive_groupexptl_crystal_facestr exptl_groupexptl_crystal_faceinclusive_groupexptl_crystal_growet_ exptl_groupexptl_crystal_growy.rinclusive_groupexptl_crystal_grow_compt_ exptl_groupexptl_crystal_grow_compinclusive_groupgeomc geom_groupgeomt_ inclusive_groupgeom_angle geom_groupgeom_angle inclusive_groupgeom_bond geom_groupgeom_bondd inclusive_groupgeom_contacte geom_groupgeom_contact inclusive_groupgeom_hbond geom_groupgeom_hbond inclusive_groupgeom_torsiont geom_groupgeom_torsionocinclusive_groupjournal_l iucr_groupjournalnko inclusive_groupjournal_index iucr_groupjournal_index_inclusive_groupphasing phasing_groupphasinginclusive_groupphasing_averaging phasing_groupphasing_averagingupinclusive_groupphasing_isomorphousce phasing_groupphasing_isomorphous inclusive_groupphasing_MADce phasing_groupphasing_MADinclusive_groupphasing_MAD_clust phasing_groupphasing_MAD_clustoninclusive_groupphasing_MAD_expt phasing_groupphasing_MAD_exptinclusive_groupphasing_MAD_ratio phasing_groupphasing_MAD_ratioinclusive_groupphasing_MAD_setiv phasing_groupphasing_MAD_set inclusive_groupphasing_MIR phasing_groupphasing_MIRinclusive_groupphasing_MIR_dercl phasing_groupphasing_MIR_derinclusive_groupphasing_MIR_der_refln phasing_groupphasing_MIR_der_reflnatinclusive_groupphasing_MIR_der_shell phasing_groupphasing_MIR_der_shellesinclusive_groupphasing_MIR_der_siteo phasing_groupphasing_MIR_der_sitenotinclusive_groupphasing_MIR_shell phasing_groupphasing_MIR_shellcl inclusive_groupphasing_setpa phasing_groupphasing_setinclusive_groupphasing_set_refln phasing_groupphasing_set_reflninclusive_grouppublm iucr_grouppublpa inclusive_grouppubl_authorgr iucr_grouppubl_author inclusive_grouppubl_body iucr_grouppubl_bodyvinclusive_grouppubl_manuscript_incle iucr_grouppubl_manuscript_inclpcinclusive_grouprefine refine_grouprefinelninclusive_grouprefine_analyze refine_grouprefine_analyze inclusive_grouprefine_B_iso refine_grouprefine_B_isoinclusive_grouprefine_funct_minimized refine_grouprefine_funct_minimized inclusive_grouprefine_hist refine_grouprefine_histfinclusive_grouprefine_ls_restr refine_grouprefine_ls_restriinclusive_grouprefine_ls_restr_ncsat refine_grouprefine_ls_restr_ncsiinclusive_grouprefine_ls_restr_typen refine_grouprefine_ls_restr_typeinclusive_grouprefine_ls_shellla refine_grouprefine_ls_shellpinclusive_grouprefine_occupancyp refine_grouprefine_occupancyinclusive_grouprefln refln_grouprefln inclusive_grouprefln_sys_abs refln_grouprefln_sys_absinclusive_groupreflns_gr refln_groupreflns inclusive_groupreflns_scale refln_groupreflns_scale inclusive_groupreflns_shell refln_groupreflns_shellninclusive_groupsoftwarekcomputing_groupsoftwarecinclusive_groupstructsiv struct_groupstruct inclusive_groupstruct_asym struct_groupstruct_asymi inclusive_groupstruct_biolm_ struct_groupstruct_biolvinclusive_groupstruct_biol_genin struct_groupstruct_biol_genlinclusive_groupstruct_biol_keywordsm struct_groupstruct_biol_keywordsinclusive_groupstruct_biol_viewm struct_groupstruct_biol_view inclusive_groupstruct_conf struct_groupstruct_conflinclusive_groupstruct_conf_type struct_groupstruct_conf_type inclusive_groupstruct_conn struct_groupstruct_conncinclusive_groupstruct_conn_type_ struct_groupstruct_conn_typeinclusive_groupstruct_keywordspc struct_groupstruct_keywordsoinclusive_groupstruct_mon_detailsupc struct_groupstruct_mon_detailsslinclusive_groupstruct_mon_nucls_ struct_groupstruct_mon_nucloinclusive_groupstruct_mon_protit struct_groupstruct_mon_proteinclusive_groupstruct_mon_prot_cis struct_groupstruct_mon_prot_cisinclusive_groupstruct_ncs_domian struct_groupstruct_ncs_domgrinclusive_groupstruct_ncs_dom_limaba struct_groupstruct_ncs_dom_limB_inclusive_groupstruct_ncs_ense_P struct_groupstruct_ncs_ensasinclusive_groupstruct_ncs_ens_gense_ struct_groupstruct_ncs_ens_genbainclusive_groupstruct_ncs_operas struct_groupstruct_ncs_operd inclusive_groupstruct_refase struct_groupstruct_refinclusive_groupstruct_ref_seq struct_groupstruct_ref_seqinclusive_groupstruct_ref_seq_dif struct_groupstruct_ref_seq_difcl inclusive_groupstruct_sheet struct_groupstruct_sheetinclusive_groupstruct_sheet_hbond_re struct_groupstruct_sheet_hbonde_inclusive_groupstruct_sheet_ordere_P struct_groupstruct_sheet_ordertvinclusive_groupstruct_sheet_range struct_groupstruct_sheet_rangeivinclusive_groupstruct_sheet_topology struct_groupstruct_sheet_topologyupd inclusive_groupstruct_siteup struct_groupstruct_sitevinclusive_groupstruct_site_genff struct_groupstruct_site_geninclusive_groupstruct_site_keywords struct_groupstruct_site_keywordsinclusive_groupstruct_site_view struct_groupstruct_site_viewinclusive_groupsymmetrytsymmetry_groupsymmetry_rinclusive_groupsymmetry_equiv_rasymmetry_groupsymmetry_equiv inclusive_groupaudit_link audit_groupaudit_linkinclusive_groupdiffrn_reflns_classcl diffrn_groupdiffrn_reflns_classginclusive_grouprefine_ls_classgr refine_grouprefine_ls_classf inclusive_groupreflns_class refln_groupreflns_class inclusive_groupspace_group symmetry_groupspace_groupflninclusive_groupspace_group_symopsymmetry_groupspace_group_symopa inclusive_groupvalence_param chemical_groupvalence_paramn inclusive_groupvalence_ref chemical_groupvalence_ref idcategory_idgrindex_0V9itcategory_examplesncl«‚1 Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - -atom_site Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ----atom_site_anisotropls‚â Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _atom_sites.entry_id '5HVP' _atom_sites.Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites.Cartn_transf_matrix[1][1] 58.39 _atom_sites.Cartn_transf_matrix[1][2] 0.00 _atom_sites.Cartn_transf_matrix[1][3] 0.00 _atom_sites.Cartn_transf_matrix[2][1] 0.00 _atom_sites.Cartn_transf_matrix[2][2] 86.70 _atom_sites.Cartn_transf_matrix[2][3] 0.00 _atom_sites.Cartn_transf_matrix[3][1] 0.00 _atom_sites.Cartn_transf_matrix[3][2] 0.00 _atom_sites.Cartn_transf_matrix[3][3] 46.27 _atom_sites.Cartn_transf_vector[1] 0.00 _atom_sites.Cartn_transf_vector[2] 0.00 _atom_sites.Cartn_transf_vector[3] 0.00atom_sites‚š Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_sites_alt.id _atom_sites_alt.details . ; Atom sites with the alternative ID set to null are not modeled in alternative conformations ; 1 ; Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor. ; 2 ; Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor. ; 3 ; Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; 4 ; Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ;atom_sites_altet‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_sites_alt_ens.id _atom_sites_alt_ens.details 'Ensemble 1-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 1-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ;atom_sites_alt_ens11 ‚\ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_sites_alt_gen.ens_id _atom_sites_alt_gen.alt_id 'Ensemble 1-A' . 'Ensemble 1-A' 1 'Ensemble 1-A' 3 'Ensemble 1-B' . 'Ensemble 1-B' 1 'Ensemble 1-B' 4 'Ensemble 2-A' . 'Ensemble 2-A' 2 'Ensemble 2-A' 3 'Ensemble 2-B' . 'Ensemble 2-B' 2 'Ensemble 2-B' 4atom_sites_alt_gen‚B Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*. ; 2 ; Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 3 ; The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 4 ; Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor. ; 5 ; The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor. ;atom_sites_footnoter‚Ä Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.scat_Cromer_Mann_a1 _atom_type.scat_Cromer_Mann_a2 _atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_a4 _atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_b3 _atom_type.scat_Cromer_Mann_b4 _atom_type.scat_Cromer_Mann_c C 0 2.31000 20.8439 1.02000 10.2075 1.58860 0.568700 0.865000 51.6512 0.21560 N 0 12.2126 0.005700 3.13220 9.89330 2.01250 28.9975 1.16630 0.582600 -11.529 O 0 3.04850 13.2771 2.28680 5.70110 1.54630 0.323900 0.867000 32.9089 0.250800 S 0 6.90530 1.46790 5.20340 22.2151 1.43790 0.253600 1.58630 56.1720 0.866900 CL -1 18.2915 0.006600 7.20840 1.17170 6.53370 19.5424 2.33860 60.4486 -16.378atom_type xÉ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.number_in_cell _atom_type.scat_dispersion_real _atom_type.scat_dispersion_imag _atom_type.scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2Batom_type‚í Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _audit.revision_id 1 _audit.creation_date '1992-12-08' _audit.creation_method ; Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records ; _audit.update_record ; 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh ;auditx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _audit.creation_date 1991-03-20 _audit.creation_method from_xtal_archive_file_using_CIFIO _audit.update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report. ;audit‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _audit_author.name _audit_author.address 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ;audit_author HÁ Example 1 - any file conforming to the current CIF core dictionary. _audit_conform.dict_name cif_core.dic _audit_conform.dict_version 2.3.1 _audit_conform.dict_location ftp://ftp.iucr.org/pub/cif_core.2.3.1.dicaudit_conformc ‚— Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _audit_contact_author.name 'Fitzgerald, Paula M.D.' _audit_contact_author.address ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; _audit_contact_author.phone '1(908)5945510' _audit_contact_author.fax '1(908)5946645' _audit_contact_author.email 'paula_fitzgerald@merck.com'audit_contact_authorati‚3 Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _cell.entry_id '5HVP' _cell.length_a 58.39 _cell.length_a_esd 0.05 _cell.length_b 86.70 _cell.length_b_esd 0.12 _cell.length_c 46.27 _cell.length_c_esd 0.06 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 234237 _cell.details ; The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean. ;cellwo,xô Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _cell.length_a 5.959 _cell.length_a_esd 0.001 _cell.length_b 14.956 _cell.length_b_esd 0.001 _cell.length_c 19.737 _cell.length_c_esd 0.003 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 _cell.volume 1759.0 _cell.volume_esd 0.3cell‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _cell_measurement.entry_id '5HVP' _cell_measurement.temp 293 _cell_measurement.temp_esd 3 _cell_measurement.theta_min 11 _cell_measurement.theta_max 31 _cell_measurement.wavelength 1.54cell_measurementx¹ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _cell_measurement.temp 293 _cell_measurement.reflns_used 25 _cell_measurement.theta_min 25 _cell_measurement.theta_max 31cell_measurementoptuÛ Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). loop_ _cell_measurement_refln.index_h _cell_measurement_refln.index_k _cell_measurement_refln.index_l _cell_measurement_refln.theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - -cell_measurement_refln ‚ë Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp.id _chem_comp.model_source _chem_comp.name phe '1987 Protin/Prolsq Ideals file' phenylalanine val '1987 Protin/Prolsq Ideals file' alanine # - - - - data truncated for brevity - - - -chem_compnt‚å Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_dist phe N CA C xxx.xx x.xx phe CA C O xxx.xx x.xx phe CB CA C xxx.xx x.xx phe CB CA N xxx.xx x.xx phe CA CB CG xxx.xx x.xx phe CB CG CD1 xxx.xx x.xx phe CB CG CD2 xxx.xx x.xx phe CD1 CG CD2 xxx.xx x.xx phe CG CD1 CE1 xxx.xx x.xx phe CD1 CE1 CZ xxx.xx x.xx phe CE1 CZ CE2 xxx.xx x.xx phe CZ CE2 CD2 xxx.xx x.xx phe CG CD2 CE2 xxx.xx x.xx val N CA C xxx.xx x.xx val CA C O xxx.xx x.xx val CB CA C xxx.xx x.xx val CB CA N xxx.xx x.xx val CA CB CG1 xxx.xx x.xx val CA CB CG2 xxx.xx x.xx val CG1 CB CG2 xxx.xx x.xxchem_comp_angle -‚· Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z phe N N main 1.20134 0.84658 0.00000 phe CA C main 0.00000 0.00000 0.00000 phe C C main -1.25029 0.88107 0.00000 phe O O main -2.18525 0.66029 -0.78409 phe CB C side 0.00662 -1.03603 1.11081 phe CG C side 0.03254 -0.49711 2.50951 phe CD1 C side -1.15813 -0.12084 3.13467 phe CE1 C side -1.15720 0.38038 4.42732 phe CZ C side 0.05385 0.51332 5.11032 phe CE2 C side 1.26137 0.11613 4.50975 phe CD2 C side 1.23668 -0.38351 3.20288 val N N main 1.20134 0.84658 0.00000 val CA C main 0.00000 0.00000 0.00000 val C C main -1.25029 0.88107 0.00000 val O O main -2.18525 0.66029 -0.78409 val CB C side 0.05260 -0.99339 1.17429 val CG1 C side -0.13288 -0.31545 2.52668 val CG2 C side -0.94265 -2.12930 0.99811chem_comp_atoma‚< Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order phe N CA sing phe CA C sing phe C O doub phe CB CA sing phe CB CG sing phe CG CD1 arom phe CD1 CE1 arom phe CE1 CZ arom phe CZ CE2 arom phe CE2 CD2 arom phe CD2 CG arom val N CA sing val CA C sing val C O doub val CB CA sing val CB CG1 sing val CB CG2 singchem_comp_bond‚² Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id phe phe1 CA val val1 CA # - - - - data truncated for brevity - - - -chem_comp_chirMe‚ÿ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_chir_atom.comp_id _chem_comp_chir_atom.chir_id _chem_comp_chir_atom.atom_id phe 1 N phe 1 C phe 1 CB val 1 N val 1 C val 1 CB # - - - - data truncated for brevity - - - -chem_comp_chir_atom‚O Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_plane.comp_id _chem_comp_plane.id phe phe1chem_comp_plane‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.atom_id phe1 phe CB phe1 phe CG phe1 phe CD1 phe1 phe CE1 phe1 phe CZ phe1 phe CE2 phe1 phe CD2chem_comp_plane_atom4‚Ì Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 phe phe_chi1 N CA CB CG phe phe_chi2 CA CB CG CD1 phe phe_ring1 CB CG CD1 CE1 phe phe_ring2 CB CG CD2 CE2 phe phe_ring3 CG CD1 CE1 CZ phe phe_ring4 CD1 CE1 CZ CE2 phe phe_ring5 CE1 CZ CE2 CD2chem_comp_tor ‚Ü Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _chem_comp_tor_value.tor_id _chem_comp_tor_value.comp_id _chem_comp_tor_value.angle _chem_comp_tor_value.dist phe_chi1 phe -60.0 2.88 phe_chi1 phe 180.0 3.72 phe_chi1 phe 60.0 2.88 phe_chi2 phe 90.0 3.34 phe_chi2 phe -90.0 3.34 phe_ring1 phe 180.0 3.75 phe_ring2 phe 180.0 3.75 phe_ring3 phe 0.0 2.80 phe_ring4 phe 0.0 2.80 phe_ring5 phe 0.0 2.80chem_comp_tor_value_esn  Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. loop_ _chem_link_angle.link_id _chem_link_angle.value_angle _chem_link_angle.value_angle_esd _chem_link_angle.atom_id_1 _chem_link_angle.atom_1_comp_id _chem_link_angle.atom_id_2 _chem_link_angle.atom_2_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.atom_3_comp_id PEPTIDE 111.2 2.8 N 1 CA 1 C 1 PEPTIDE 120.8 1.7 CA 1 C 1 O 1 PEPTIDE 116.2 2.0 CA 1 C 1 N 2 PEPTIDE 123.0 1.6 O 1 C 1 N 2 PEPTIDE 121.7 1.8 C 1 N 2 CA 2chem_link_angledan† Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. loop_ _chem_link_bond.link_id _chem_link_bond.value_dist _chem_link_bond.value_dist_esd _chem_link_bond.atom_id_1 _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.atom_2_comp_id PEPTIDE 1.458 0.019 N 1 CA 1 PEPTIDE 1.525 0.021 CA 1 C 1 PEPTIDE 1.329 0.014 C 1 N 2 PEPTIDE 1.231 0.020 C 1 O 1chem_link_bond {‰ Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. _chemical.entry_id '9597gaus' _chemical.name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)chemicalŽè Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. loop_ _chemical_conn_atom.number _chemical_conn_atom.type_symbol _chemical_conn_atom.display_x _chemical_conn_atom.display_y _chemical_conn_atom.NCA _chemical_conn_atom.NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2chemical_conn_atomŽM Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. loop_ _chemical_conn_bond.atom_1 _chemical_conn_bond.atom_2 _chemical_conn_bond.type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 singchemical_conn_bond xË Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. _chemical_formula.entry_id 'TOZ' _chemical_formula.moiety 'C18 H25 N O3' _chemical_formula.sum 'C18 H25 N O3' _chemical_formula.weight 303.40chemical_formula ‚W Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 'J. Biol. Chem.' 265 . 14209 14219 1990 HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 'Nature' 337 . 615 619 1989 NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 'J. Biol. Chem.' 264 . 1919 1921 1989 HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 'J. Biol. Chem.' 264 . 2307 2312 1989 HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ;citationhem‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name primary 1 'Fitzgerald, P.M.D.' primary 2 'McKeever, B.M.' primary 3 'Van Middlesworth, J.F.' primary 4 'Springer, J.P.' primary 5 'Heimbach, J.C.' primary 6 'Leu, C.-T.' primary 7 'Herber, W.K.' primary 8 'Dixon, R.A.F.' primary 9 'Darke, P.L.' 2 1 'Navia, M.A.' 2 2 'Fitzgerald, P.M.D.' 2 3 'McKeever, B.M.' 2 4 'Leu, C.-T.' 2 5 'Heimbach, J.C.' 2 6 'Herber, W.K.' 2 7 'Sigal, I.S.' 2 8 'Darke, P.L.' 2 9 'Springer, J.P.' 3 1 'McKeever, B.M.' 3 2 'Navia, M.A.' 3 3 'Fitzgerald, P.M.D.' 3 4 'Springer, J.P.' 3 5 'Leu, C.-T.' 3 6 'Heimbach, J.C.' 3 7 'Herber, W.K.' 3 8 'Sigal, I.S.' 3 9 'Darke, P.L.' 4 1 'Darke, P.L.' 4 2 'Leu, C.-T.' 4 3 'Davis, L.J.' 4 4 'Heimbach, J.C.' 4 5 'Diehl, R.E.' 4 6 'Hill, W.S.' 4 7 'Dixon, R.A.F.' 4 8 'Sigal, I.S.'citation_author &Æ Example 1 - hypothetical example. loop_ _citation_editor.citation_id _citation_editor.name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.'citation_editorrp¹ Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing.data_reduction 'CFEO (Solans, 1978)' _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing.molecular_graphics 'ORTEPII (Johnson, 1976)' _computing.publication_material 'PARST (Nardelli, 1983)'computing ‚c Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _database_2.database_id 'PDB' _database_2.database_code '5HVP'database_2_&± Example 1 - hypothetical example. loop_ _database_PDB_caveat.id _database_PDB_caveat.text 1 ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS ; 2 ; UNCORRECTABLE AT THIS TIME ;database_PDB_caveat_3‚Û Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0) ; 4 ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE THE CHAIN INDICATORS *A* AND *B*. ; # - - - - data truncated for brevity - - - -database_PDB_remark‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _database_PDB_rev.num _database_PDB_rev.author_name _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.mod_type 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30 'full release' 0database_PDB_rev96&E Example 1 - hypothetical example. loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.type _database_PDB_rev_record.details 1 CONECT ; Error fix - incorrect connection between atoms 2312 and 2317 ; 2 MATRIX 'For consistency with 1995-08-04 style-guide' 3 ORIGX 'Based on new data from author'database_PDB_rev_record ‚Ú Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn.id 'Set1' _diffrn.ambient_temp 293(3) _diffrn.ambient_environment ; Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air ; _diffrn.crystal_support ; 0.7 mm glass capillary, sealed with dental wax ; _diffrn.crystal_treatment ; Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection ;diffrn 1x÷ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. _diffrn.id 'd1' _diffrn.details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn.ambient_temp 293diffrn xO Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _diffrn_attenuator.code 1 _diffrn_attenuator.scale 16.976diffrn_attenuator‚œ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn_detector.diffrn_id 'd1' _diffrn_detector.detector 'multiwire' _diffrn_detector.type 'Siemens'diffrn_detector _‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn_measurement.diffrn_id 'd1' _diffrn_measurement.device '3-circle camera' _diffrn_measurement.device_type 'Supper model x' _diffrn_measurement.device_details 'none' _diffrn_measurement.method 'omega scan' _diffrn_measurement.details ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ;diffrn_measurementficxÁ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _diffrn_measurement.diffrn_id 's1' _diffrn_measurement.device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement.method \q/2\qdiffrn_measurementCd„ Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. _diffrn_orient_matrix.diffrn_id set1 _diffrn_orient_matrix.type ; reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles ; _diffrn_orient_matrix.UB[1][1] -0.071479 _diffrn_orient_matrix.UB[1][2] 0.020208 _diffrn_orient_matrix.UB[1][3] 0.039076 _diffrn_orient_matrix.UB[2][1] 0.035372 _diffrn_orient_matrix.UB[2][2] 0.056209 _diffrn_orient_matrix.UB[2][3] 0.078324 _diffrn_orient_matrix.UB[3][1] -0.007470 _diffrn_orient_matrix.UB[3][2] 0.067854 _diffrn_orient_matrix.UB[3][3] -0.017832diffrn_orient_matrixdØ Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. _diffrn_orient_refln.diffrn_id myset1 _diffrn_orient_refln.index_h 2 _diffrn_orient_refln.index_k 0 _diffrn_orient_refln.index_l 2 _diffrn_orient_refln.angle_chi -28.45 _diffrn_orient_refln.angle_kappa -11.32 _diffrn_orient_refln.angle_omega 5.33 _diffrn_orient_refln.angle_phi 101.78 _diffrn_orient_refln.angle_psi 0.00 _diffrn_orient_refln.angle_theta 10.66 # ... data abbreviated ...diffrn_orient_reflnP‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.collimation '0.3 mm double pinhole' _diffrn_radiation.monochromator 'graphite' _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.wavelength_id 1diffrn_radiation.'x‹ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _diffrn_radiation.wavelength_id 1 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.monochromator 'graphite'diffrn_radiation‚° Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0diffrn_radiation_wavelengthLXS‰€ Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102. _diffrn_refln.diffrn_id set1 _diffrn_refln.id 1102 _diffrn_refln.wavelength_id Cu1fixed _diffrn_refln.angle_chi 32.21 _diffrn_refln.angle_kappa 20.12 _diffrn_refln.angle_omega 11.54 _diffrn_refln.angle_phi 176.02 _diffrn_refln.angle_psi 0.00 _diffrn_refln.angle_theta 23.08 _diffrn_refln.attenuator_code 'Ni.005' _diffrn_refln.counts_bg_1 22 _diffrn_refln.counts_bg_2 25 _diffrn_refln.counts_net 3450 _diffrn_refln.counts_peak 321 _diffrn_refln.counts_total 3499 _diffrn_refln.detect_slit_horiz 0.04 _diffrn_refln.detect_slit_vert 0.02 _diffrn_refln.elapsed_time 1.00 _diffrn_refln.index_h 4 _diffrn_refln.index_k 0 _diffrn_refln.index_l 2 _diffrn_refln.intensity_net 202.56 _diffrn_refln.intensity_sigma 2.18 _diffrn_refln.scale_group_code A24 _diffrn_refln.scan_mode om _diffrn_refln.scan_mode_backgd mo _diffrn_refln.scan_rate 1.2 _diffrn_refln.scan_time_backgd 900.00 _diffrn_refln.scan_width 1.0 _diffrn_refln.sint_over_lambda 0.25426 _diffrn_refln.standard_code 1 _diffrn_refln.wavelength 1.54184diffrn_refln4 DdR Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. _diffrn_scale_group.code A24 _diffrn_scale_group.I_net 1.021diffrn_scale_group‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _diffrn_source.diffrn_id 's1' _diffrn_source.source 'rotating anode' _diffrn_source.type 'Rigaku RU-200' _diffrn_source.power 50 _diffrn_source.current 180 _diffrn_source.size '8mm x 0.4 mm broad-focus'diffrn_sourcexñ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. loop_ _diffrn_standard_refln.diffrn_id _diffrn_standard_refln.code _diffrn_standard_refln.index_h _diffrn_standard_refln.index_k _diffrn_standard_refln.index_l s1 1 3 2 4 s1 1 1 9 1 s1 1 3 0 10diffrn_standard_refln.dx­ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _diffrn_standards.diffrn_id 's1' _diffrn_standards.number 3 _diffrn_standards.interval_time 120 _diffrn_standards.decay_% 0diffrn_standardseco‚c Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity.id _entity.type _entity.formula_weight _entity.details 1 polymer 10916 ; The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. ; 2 non-polymer '762' . 3 water 18 . entity ‚‘ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_keywords.entity_id _entity_keywords.text 1 'polypeptide' 2 'natural product, inhibitor, reduced peptide'entity_keywordsra‚ß Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_name_com.entity_id _entity_name_com.name 1 'HIV-1 protease monomer' 1 'HIV-1 PR monomer' 2 'acetyl-pepstatin' 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine' 3 'water'entity_name_com‚˜ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_name_sys.entity_id _entity_name_sys.name 1 'EC 3.4.23.16' 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta' 3 waterentity_name_sysffr‚Û Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_chirality _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type_details 1 polypeptide(L) no no no .entity_poly‚Ï Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP # - - - - data truncated for brevity - - - -entity_poly_seq‚¤ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_src_gen.entity_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_genus _entity_src_gen.gene_src_species _entity_src_gen.gene_src_strain _entity_src_gen.host_org_common_name _entity_src_gen.host_org_genus _entity_src_gen.host_org_species _entity_src_gen.plasmid_name 1 'HIV-1' '?' '?' 'NY-5' 'bacteria' 'Escherichia' 'coli' 'pB322'entity_src_gen‚– Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _entity_src_nat.entity_id _entity_src_nat.common_name _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.details 2 'bacteria' 'Actinomycetes' '?' ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales. ;entity_src_natN)‚2 Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _entry.id '5HVP'entryn.ax1 Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _entry.id 'TOZ'entry y Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. loop_ _entry_link.id _entry_link.entry_id _entry_link.details KSE_COM KSE_TEXT 'experimental data common to ref./mod. structures' KSE_REF KSE_TEXT 'reference structure' KSE_MOD KSE_TEXT 'modulated structure'entry_link 'gD  Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. _exptl.entry_id datablock1 _exptl.absorpt_coefficient_mu 1.22 _exptl.absorpt_correction_T_max 0.896 _exptl.absorpt_correction_T_min 0.802 _exptl.absorpt_correction_type integration _exptl.absorpt_process_details ; Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 ; _exptl.crystals_number 1 _exptl.details ; Enraf-Nonius LT2 liquid nitrogen variable-temperature device used ; _exptl.method 'single-crystal x-ray diffraction' _exptl.method_details ; graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used ;exptl4N)Du Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. _exptl_crystal.id xst2l _exptl_crystal.colour 'pale yellow' _exptl_crystal.density_diffrn 1.113 _exptl_crystal.density_Matthews 1.01 _exptl_crystal.density_meas 1.11 _exptl_crystal.density_meas_temp 294.5 _exptl_crystal.density_method 'neutral buoyancy' _exptl_crystal.density_percent_sol 0.15 # P = 1 - (1.23*N*MMass) / V _exptl_crystal.description 'hexagonal rod, uncut' _exptl_crystal.F_000 202 _exptl_crystal.preparation ; hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time ; _exptl_crystal.size_max 0.30 _exptl_crystal.size_mid 0.20 _exptl_crystal.size_min 0.05 _exptl_crystal.size_rad 0.025exptl_crystalrecX Example 2 - using separate items to define upper and lower limits for a value. _exptl_crystal.density_meas_gt 2.5 _exptl_crystal.density_meas_lt 5.0exptl_crystalz* Example 3 - here the density was measured at some unspecified temperature below room temperature. _exptl_crystal.density_meas_temp_lt 300exptl_crystalcodv‹ Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4 for the 100 face of crystal xstl1. _exptl_crystal_face.crystal_id xstl1 _exptl_crystal_face.index_h 1 _exptl_crystal_face.index_k 0 _exptl_crystal_face.index_l 0 _exptl_crystal_face.diffr_chi 42.56 _exptl_crystal_face.diffr_kappa 30.23 _exptl_crystal_face.diffr_phi -125.56 _exptl_crystal_face.diffr_psi -0.34 _exptl_crystal_face.perp_dist 0.025exptl_crystal_facey‚e Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'hanging drop' _exptl_crystal_grow.apparatus 'Linbro plates' _exptl_crystal_grow.atmosphere 'room air' _exptl_crystal_grow.pH 4.7 _exptl_crystal_grow.temp 18(3) _exptl_crystal_grow.time 'approximately 2 days'exptl_crystal_grow ‚` Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide ; 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide' 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide' 1 4 2 'Na Acetate' '0.053 ml' '100 mM' ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide'exptl_crystal_grow_comp5HVxù Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. loop_ _geom_angle.atom_site_id_1 _geom_angle.atom_site_id_2 _geom_angle.atom_site_id_3 _geom_angle.value _geom_angle.value_esd _geom_angle.site_symmetry_1 _geom_angle.site_symmetry_2 _geom_angle.site_symmetry_3 _geom_angle.publ_flag C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes C2 C3 H3 107 1 1_555 1_555 1_555 no N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - -geom_angleDxq Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. loop_ _geom_bond.atom_site_id_1 _geom_bond.atom_site_id_2 _geom_bond.dist _geom_bond.dist_esd _geom_bond.site_symmetry_1 _geom_bond.site_symmetry_2 _geom_bond.publ_flag O1 C2 1.342 0.004 1_555 1_555 yes O1 C5 1.439 0.003 1_555 1_555 yes C2 C3 1.512 0.004 1_555 1_555 yes C2 O21 1.199 0.004 1_555 1_555 yes C3 N4 1.465 0.003 1_555 1_555 yes C3 C31 1.537 0.004 1_555 1_555 yes C3 H3 1.00 0.03 1_555 1_555 no N4 C5 1.472 0.003 1_555 1_555 yes # - - - - data truncated for brevity - - - -geom_bond 1…5 Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. loop_ _geom_contact.atom_site_id_1 _geom_contact.atom_site_id_2 _geom_contact.dist _geom_contact.dist_esd _geom_contact.site_symmetry_1 _geom_contact.site_symmetry_2 _geom_contact.publ_flag O(1) O(2) 2.735 0.003 . . yes H(O1) O(2) 1.82 . . . nogeom_contacte_} Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779]. loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888 1.921 2.801 169.6 yes OW HO2 O7 0.917 1.923 2.793 153.5 yes OW HO1 N10 0.894 1.886 2.842 179.7 yesgeom_hbondrc„ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. loop_ _geom_torsion.atom_site_id_1 _geom_torsion.atom_site_id_2 _geom_torsion.atom_site_id_3 _geom_torsion.atom_site_id_4 _geom_torsion.value _geom_torsion.site_symmetry_1 _geom_torsion.site_symmetry_2 _geom_torsion.site_symmetry_3 _geom_torsion.site_symmetry_4 _geom_torsion.publ_flag C(9) O(2) C(7) C(2) 71.8 . . . . yes C(7) O(2) C(9) C(10) -168.0 . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7 . . . . yes C(8) O(3) C(10) C(9) -69.7 . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5 . . . . no O(1) C(1) C(2) C(7) -0.6 . . . . nogeom_torsionk.о Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277]. _journal.entry_id 'TOZ' _journal.date_recd_electronic 1991-04-15 _journal.date_from_coeditor 1991-04-18 _journal.date_accepted 1991-04-18 _journal.date_printers_first 1991-08-07 _journal.date_proofs_out 1991-08-07 _journal.coeditor_code HL0007 _journal.techeditor_code C910963 _journal.coden_ASTM ACSCEE _journal.name_full 'Acta Crystallographica Section C' _journal.year 1991 _journal.volume 47 _journal.issue NOV91 _journal.page_first 2276 _journal.page_last 2277journalny: Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069]. loop_ _journal_index.type _journal_index.term _journal_index.subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; .journal_index&8 Example 1 - hypothetical example. loop_ _phasing.method 'mir' 'averaging'phasingyst&B Example 1 - hypothetical example. _phasing_averaging.entry_id 'EXAMHYPO' _phasing_averaging.method ; Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle. ; _phasing_averaging.details ; The position of the threefold axis was redetermined every five cycles. ;phasing_averaging ‚# Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV. _phasing_isomorphous.parent 'PDB entry 5HVP' _phasing_isomorphous.details ; The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed. ;phasing_isomorphousk( Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. _phasing_MAD.entry_id 'NCAD'phasing_MADnsk¶ Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. loop_ _phasing_MAD_clust.id _phasing_MAD_clust.expt_id _phasing_MAD_clust.number_set '4 wavelength' 1 4 '5 wavelength' 1 5 '5 wavelength' 2 5phasing_MAD_clustinkS Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. loop_ _phasing_MAD_expt.id _phasing_MAD_expt.number_clust _phasing_MAD_expt.R_normal_all _phasing_MAD_expt.R_normal_anom_scat _phasing_MAD_expt.delta_delta_phi _phasing_MAD_expt.delta_phi_sigma _phasing_MAD_expt.mean_fom 1 2 0.063 0.451 58.5 20.3 0.88 2 1 0.051 0.419 36.8 18.2 0.93phasing_MAD_exptd k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. loop_ _phasing_MAD_ratio.expt_id _phasing_MAD_ratio.clust_id _phasing_MAD_ratio.wavelength_1 _phasing_MAD_ratio.wavelength_2 _phasing_MAD_ratio.d_res_low _phasing_MAD_ratio.d_res_high _phasing_MAD_ratio.ratio_two_wl _phasing_MAD_ratio.ratio_one_wl _phasing_MAD_ratio.ratio_one_wl_centric 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . . 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . . 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . . 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . . 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . . 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . . 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . . 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . . 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . . 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . . 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . . 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . . 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . . 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . . 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . . 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . . 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . . 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . . 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . . 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . . 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . . 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . . 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . . 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . . 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . . 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . . 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . . 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . . 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . . 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . . 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . . 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . . 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . . 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . . 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . . 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . . 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . . 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . . 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . . 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . . 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . . 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . . 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060phasing_MAD_ratio k( Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337]. loop_ _phasing_MAD_set.expt_id _phasing_MAD_set.clust_id _phasing_MAD_set.set_id _phasing_MAD_set.wavelength _phasing_MAD_set.wavelength_details _phasing_MAD_set.d_res_low _phasing_MAD_set.d_res_high _phasing_MAD_set.f_prime _phasing_MAD_set.f_double_prime 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00 -12.48 3.80 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00 -31.22 17.20 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00 -13.97 29.17 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00 -6.67 17.34 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00 -28.33 14.84 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00 -21.50 30.23 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00 -10.71 20.35 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00 -14.45 11.84 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00 -9.03 9.01 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90 -21.10 4.08 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90 -34.72 7.92 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90 -24.87 10.30 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90 -17.43 9.62 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90 -13.26 8.40phasing_MAD_setusnS Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. _phasing_MIR.method ; Standard phase refinement (Blow & Crick, 1959) ;phasing_MIRne Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]. loop_ _phasing_MIR_der.id _phasing_MIR_der.number_of_sites _phasing_MIR_der.details KAu(CN)2 3 'major site interpreted in difference Patterson' K2HgI4 6 'sites found in cross-difference Fourier' K3IrCl6 2 'sites found in cross-difference Fourier' All 11 'data for all three derivatives combined'phasing_MIR_der.r}h Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1. _phasing_MIR_der_refln.index_h 6 _phasing_MIR_der_refln.index_k 1 _phasing_MIR_der_refln.index_l 25 _phasing_MIR_der_refln.der_id HGPT1 _phasing_MIR_der_refln.set_id 'NS1-96' _phasing_MIR_der_refln.F_calc_au 106.66 _phasing_MIR_der_refln.F_meas_au 204.67 _phasing_MIR_der_refln.F_meas_sigma 6.21 _phasing_MIR_der_refln.HL_A_iso -3.15 _phasing_MIR_der_refln.HL_B_iso -0.76 _phasing_MIR_der_refln.HL_C_iso 0.65 _phasing_MIR_der_refln.HL_D_iso 0.23 _phasing_MIR_der_refln.phase_calc 194.48phasing_MIR_der_refln3.± Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. loop_ _phasing_MIR_der_shell.der_id _phasing_MIR_der_shell.d_res_low _phasing_MIR_der_shell.d_res_high _phasing_MIR_der_shell.ha_ampl _phasing_MIR_der_shell.loc KAu(CN)2 15.0 8.3 54 26 KAu(CN)2 8.3 6.4 54 20 KAu(CN)2 6.4 5.2 50 20 KAu(CN)2 5.2 4.4 44 23 KAu(CN)2 4.4 3.8 39 23 KAu(CN)2 3.8 3.4 33 21 KAu(CN)2 3.4 3.0 28 17 KAu(CN)2 15.0 3.0 38 21 K2HgI4 15.0 8.3 149 87 K2HgI4 8.3 6.4 121 73 K2HgI4 6.4 5.2 95 61 K2HgI4 5.2 4.4 80 60 K2HgI4 4.4 3.8 73 63 K2HgI4 3.8 3.4 68 57 K2HgI4 3.4 3.0 63 46 K2HgI4 15.0 3.0 79 58 K3IrCl6 15.0 8.3 33 27 K3IrCl6 8.3 6.4 40 23 K3IrCl6 6.4 5.2 31 22 K3IrCl6 5.2 4.4 27 23 K3IrCl6 4.4 3.8 22 23 K3IrCl6 3.8 3.4 19 20 K3IrCl6 3.4 3.0 16 20 K3IrCl6 15.0 3.0 23 21phasing_MIR_der_shell0¶o Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional. loop_ _phasing_MIR_der_site.der_id _phasing_MIR_der_site.id _phasing_MIR_der_site.atom_type_symbol _phasing_MIR_der_site.occupancy _phasing_MIR_der_site.fract_x _phasing_MIR_der_site.fract_y _phasing_MIR_der_site.fract_z _phasing_MIR_der_site.B_iso KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0 KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9 KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7 K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7 K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7 K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2 K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7 K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4 K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9 K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8 K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9phasing_MIR_der_site00 ±< Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit. loop_ _phasing_MIR_shell.d_res_low _phasing_MIR_shell.d_res_high _phasing_MIR_shell.reflns _phasing_MIR_shell.FOM 15.0 8.3 80 0.69 8.3 6.4 184 0.73 6.4 5.2 288 0.72 5.2 4.4 406 0.65 4.4 3.8 554 0.54 3.8 3.4 730 0.53 3.4 3.0 939 0.50phasing_MIR_shell dÌ Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. _phasing_set.id 'NS1-96' _phasing_set.cell_angle_alpha 90.0 _phasing_set.cell_angle_beta 90.0 _phasing_set.cell_angle_gamma 90.0 _phasing_set.cell_length_a 38.63 _phasing_set.cell_length_b 38.63 _phasing_set.cell_length_c 82.88 _phasing_set.radiation_wavelength 1.5145 _phasing_set.detector_type 'image plate' _phasing_set.detector_specific 'RXII'phasing_set. Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1. _phasing_set_refln.set_id 'NS1-96' _phasing_set_refln.index_h 15 _phasing_set_refln.index_k 15 _phasing_set_refln.index_l 32 _phasing_set_refln.F_meas_au 181.79 _phasing_set_refln.F_meas_sigma_au 3.72phasing_set_refln7x6 Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _publ.section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one ; _publ.section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ;publ “ Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. _publ.section_title ; Hemiasterlin methyl ester ; _publ.section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ;publ'xø Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. loop_ _publ_author.name _publ_author.address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ;publ_author2v¶ Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.format _publ_body.contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ ;publ_body 7€Q Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407]. loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ;publ_body38&ï Example 1 - hypothetical example. _publ_manuscript_incl.entry_id 'EXAMHYPO' _publ_manuscript_incl.extra_item '_atom_site.symmetry_multiplicity' _publ_manuscript_incl.extra_info 'to emphasise special sites' _publ_manuscript_incl.extra_defn yes publ_manuscript_incl 11‚! Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _refine.entry_id '5HVP' _refine.ls_number_reflns_obs 12901 _refine.ls_number_restraints 6609 _refine.ls_number_parameters 7032 _refine.ls_R_factor_obs 0.176 _refine.ls_weighting_scheme calc _refine.ls_weighting_details ; Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement ;refineflnyž Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _refine.details sfls:_F_calc_weight_full_matrix _refine.ls_structure_factor_coef F _refine.ls_matrix_type full _refine.ls_weighting_scheme calc _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine.ls_hydrogen_treatment 'refxyz except H332B noref' _refine.ls_extinction_method Zachariasen _refine.ls_extinction_coef 3514 _refine.ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine.ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine.ls_abs_structure_Flack 0 _refine.ls_number_reflns_obs 1408 _refine.ls_number_parameters 272 _refine.ls_number_restraints 0 _refine.ls_number_constraints 0 _refine.ls_R_factor_all .038 _refine.ls_R_factor_obs .034 _refine.ls_wR_factor_all .044 _refine.ls_wR_factor_obs .042 _refine.ls_goodness_of_fit_all 1.462 _refine.ls_goodness_of_fit_obs 1.515 _refine.ls_shift_over_esd_max .535 _refine.ls_shift_over_esd_mean .044 _refine.diff_density_min -.108 _refine.diff_density_max .131refine l‚› Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _refine_analyze.entry_id _refine_analyze.Luzzati_coordinate_error_obs _refine_analyze.Luzzati_d_res_low_obs 5HVP 0.056 2.51refine_analyze0‚’ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _refine_B_iso.class _refine_B_iso.treatment 'protein' isotropic 'solvent' isotropic 'inhibitor' isotropicrefine_B_iso^q Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. loop_ _refine_funct_minimized.type _refine_funct_minimized.number_terms _refine_funct_minimized.residual 'sum(W*Delta(Amplitude)^2' 3009 1621.3 'sum(W*Delta(Plane+Rigid)^2' 85 56.68 'sum(W*Delta(Distance)^2' 1219 163.59 'sum(W*Delta(U-tempfactors)^2' 1192 69.338refine_funct_minimizedl.dpï Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. _refine_hist.cycle_id C134 _refine_hist.d_res_high 1.85 _refine_hist.d_res_low 20.0 _refine_hist.number_atoms_solvent 217 _refine_hist.number_atoms_total 808 _refine_hist.number_reflns_all 6174 _refine_hist.number_reflns_obs 4886 _refine_hist.number_reflns_R_free 476 _refine_hist.number_reflns_R_work 4410 _refine_hist.R_factor_all .265 _refine_hist.R_factor_obs .195 _refine_hist.R_factor_R_free .274 _refine_hist.R_factor_R_work .160 _refine_hist.details ; Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules. ;refine_hist‚# Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal_target _refine_ls_restr.dev_ideal _refine_ls_restr.number _refine_ls_restr.criterion _refine_ls_restr.rejects 'bond_d' 0.020 0.018 1654 '> 2\s' 22 'angle_d' 0.030 0.038 2246 '> 2\s' 139 'planar_d' 0.040 0.043 498 '> 2\s' 21 'planar' 0.020 0.015 270 '> 2\s' 1 'chiral' 0.150 0.177 278 '> 2\s' 2 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0 'planar_tor' 3.0 2.6 203 '> 2\s' 9 'staggered_tor' 15.0 17.4 298 '> 2\s' 31 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1refine_ls_restraô Example 1 - based on laboratory records for the collagen-like peptide, HYP-. _refine_ls_restr_ncs.dom_id d2 _refine_ls_restr_ncs.weight_position 300.0 _refine_ls_restr_ncs.weight_B_iso 2.0 _refine_ls_restr_ncs.rms_dev_position 0.09 _refine_ls_restr_ncs.rms_dev_B_iso 0.16 _refine_ls_restr_ncs.ncs_model_details ; NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \%A^2^) and isotropic B weight coefficient given in \%A^2^. ;refine_ls_restr_ncs^¥ Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. loop_ _refine_ls_restr.type _refine_ls_restr.number _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target 'RESTRAIN_Distances < 2.12' 509 0.005 0.022 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037 'RESTRAIN_Distances > 2.625' 39 0.034 0.043 'RESTRAIN_Peptide Planes' 59 0.002 0.010 'RESTRAIN_Ring and other planes' 26 0.014 0.010 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 212 0.106 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 288 0.101 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 6 0.077 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 10 0.114 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 215 0.119 . 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 461 0.106 . loop_ _refine_ls_restr_type.type _refine_ls_restr_type.distance_cutoff_low _refine_ls_restr_type.distance_cutoff_high 'RESTRAIN_Distances < 2.12' . 2.12 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625 'RESTRAIN_Distances > 2.625' 2.625 . 'RESTRAIN_Peptide Planes' . . 'RESTRAIN_Ring and other planes' . . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 1.2 1.4 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 1.4 1.6 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 1.8 2.0 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 2.0 2.2 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 2.2 2.4 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 2.4 .refine_ls_restr_typen‚y Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _refine_ls_shell.d_res_low _refine_ls_shell.d_res_high _refine_ls_shell.number_reflns_obs _refine_ls_shell.R_factor_obs 8.00 4.51 1226 0.196 4.51 3.48 1679 0.146 3.48 2.94 2014 0.160 2.94 2.59 2147 0.182 2.59 2.34 2127 0.193 2.34 2.15 2061 0.203 2.15 2.00 1647 0.188refine_ls_shell, ‚# Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _refine_occupancy.class _refine_occupancy.treatment _refine_occupancy.value _refine_occupancy.details 'protein' fix 1.00 . 'solvent' fix 1.00 . 'inhibitor orientation 1' fix 0.65 . 'inhibitor orientation 2' fix 0.35 ; The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. ;refine_occupancyson‡ Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354]. loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_squared_calc _refln.F_squared_meas _refln.F_squared_sigma _refln.status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 oreflne.l&3 Example 1 - hypothetical example. loop_ _refln_sys_abs.index_h _refln_sys_abs.index_k _refln_sys_abs.index_l _refln_sys_abs.I _refln_sys_abs.sigmaI _refln_sys_abs.I_over_sigmaI 0 3 0 28.32 22.95 1.23 0 5 0 14.11 16.38 0.86 0 7 0 114.81 20.22 5.67 0 9 0 32.99 24.51 1.35refln_sys_abs_r‚‰ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _reflns.entry_id '5HVP' _reflns.data_reduction_method ; Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit. ; _reflns.data_reduction_details ; Merging and scaling based on only those reflections with I > \s(I). ; _reflns.d_resolution_high 2.00 _reflns.d_resolution_low 8.00 _reflns.limit_h_max 22 _reflns.limit_h_min 0 _reflns.limit_k_max 46 _reflns.limit_k_min 0 _reflns.limit_l_max 57 _reflns.limit_l_min 0 _reflns.number_obs 7228 _reflns.observed_criterion '> 1 \s(I)' _reflns.details nonereflns]3.yâ Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. _reflns.limit_h_min 0 _reflns.limit_h_max 6 _reflns.limit_k_min 0 _reflns.limit_k_max 17 _reflns.limit_l_min 0 _reflns.limit_l_max 22 _reflns.number_all 1592 _reflns.number_obs 1408 _reflns.observed_criterion F_>_6.0_\s(F) _reflns.d_resolution_high 0.8733 _reflns.d_resolution_low 11.9202reflns pJ Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. _reflns_scale.group_code SG1 _reflns_scale.meas_F 4.0reflns_scales ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.meanI_over_sigI_obs _reflns_shell.number_measured_obs _reflns_shell.number_unique_obs _reflns_shell.percent_possible_obs _reflns_shell.Rmerge_F_obs 31.38 3.82 69.8 9024 2540 96.8 1.98 3.82 3.03 26.1 7413 2364 95.1 3.85 3.03 2.65 10.5 5640 2123 86.2 6.37 2.65 2.41 6.4 4322 1882 76.8 8.01 2.41 2.23 4.3 3247 1714 70.4 9.86 2.23 2.10 3.1 1140 812 33.3 13.99reflns_shell 0 ‚ü Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _software.name _software.version _software.date _software.type _software.contact_author _software.contact_author_email _software.location _software.classification _software.citation_id _software.language _software.compiler_name _software.compiler_version _software.hardware _software.os _software.os_version _software.dependencies _software.mods _software.description Prolsq unknown . program 'Wayne A. Hendrickson' ? 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/' refinement ref5 Fortran 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1 'Requires that Protin be run first' optimized 'restrained least-squares refinement'softwareox‚} Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _struct.entry_id '5HVP' _struct.title ; HIV-1 protease complex with acetyl-pepstatin ;struct ‚2 Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme' C 2 'one partially occupied position for the inhibitor' D 2 'one partially occupied position for the inhibitor'struct_asym ‚÷ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_biol.id _struct_biol.details 1 ; significant deviations from twofold symmetry exist in this dimeric enzyme ; 2 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit. ; 3 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ;struct_biol‚ò Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 B 1_555 2 A 1_555 2 B 1_555 2 C 1_555 3 A 1_555 3 B 1_555 3 D 1_555struct_biol_gen ‚X Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'aspartyl-protease' 1 'aspartic-protease' 1 'acid-protease' 1 'aspartyl-proteinase' 1 'aspartic-proteinase' 1 'acid-proteinase' 1 'enzyme' 1 'protease' 1 'proteinase' 1 'dimer' 2 'drug-enzyme complex' 2 'inhibitor-enzyme complex' 2 'drug-protease complex' 2 'inhibitor-protease complex' 3 'drug-enzyme complex' 3 'inhibitor-enzyme complex' 3 'drug-protease complex' 3 'inhibitor-protease complex'struct_biol_keywordsVP©œ Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320]. _struct_biol_view.biol_id c1 _struct_biol_view.id 1 _struct_biol_view.rot_matrix[1][1] 0.132 _struct_biol_view.rot_matrix[1][2] 0.922 _struct_biol_view.rot_matrix[1][3] -0.363 _struct_biol_view.rot_matrix[2][1] 0.131 _struct_biol_view.rot_matrix[2][2] -0.380 _struct_biol_view.rot_matrix[2][3] -0.916 _struct_biol_view.rot_matrix[3][1] -0.982 _struct_biol_view.rot_matrix[3][2] 0.073 _struct_biol_view.rot_matrix[3][3] -0.172 _struct_biol_view.details ; This view highlights the ATAT-Netropsin interaction in the DNA-drug complex. ;struct_biol_viewdex‚­ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.details HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 . HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 . STRN1 STRN_P PRO A 1 LEU A 5 . STRN2 STRN_P CYS B 295 PHE B 299 . STRN3 STRN_P CYS A 95 PHE A 299 . STRN4 STRN_P PRO B 201 LEU B 205 . # - - - - data truncated for brevity - - - - TURN1 TURN_TY1P_P ILE A 15 GLN A 18 . TURN2 TURN_TY2_P GLY A 49 GLY A 52 . TURN3 TURN_TY1P_P ILE A 55 HIS A 69 . TURN4 TURN_TY1_P THR A 91 GLY A 94 . # - - - - data truncated for brevity - - - -struct_confry‚^ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'author judgement' . STRN_P 'author judgement' . TURN_TY1_P 'author judgement' . TURN_TY1P_P 'author judgement' . TURN_TY2_P 'author judgement' . TURN_TY2P_P 'author judgement' .struct_conf_type‚Ú Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.details C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1 negative 1_555 . C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O acceptor 1_555 . # - - - - data truncated for brevity - - - -struct_connr‚þ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference saltbr 'negative to positive distance > 2.5 \%A, < 3.2 \%A' . hydrog 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .struct_conn_type‚Ñ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_keywords.entry_id _struct_keywords.text '5HVP' 'enzyme-inhibitor complex' '5HVP' 'aspartyl protease' '5HVP' 'structure-based drug design' '5HVP' 'static disorder'struct_keywords02/ Example 1 - based on NDB structure BDL028. loop_ _struct_mon_nucl.label_comp_id _struct_mon_nucl.label_seq_id _struct_mon_nucl.label_asym_id _struct_mon_nucl.label_alt_id _struct_mon_nucl.alpha _struct_mon_nucl.beta _struct_mon_nucl.gamma _struct_mon_nucl.delta _struct_mon_nucl.epsilon _struct_mon_nucl.zeta C 1 A . . . 29.9 131.9 222.1 174.2 G 2 A . 334.0 130.6 33.1 125.6 167.6 270.9 T 3 A . 258.2 178.7 101.0 114.6 216.6 259.3 # ---- abbreviated list -----struct_mon_nucloß Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35. _struct_mon_prot.label_comp_id ARG _struct_mon_prot.label_seq_id 35 _struct_mon_prot.label_asym_id A _struct_mon_prot.label_alt_id . _struct_mon_prot.chi1 -67.9 _struct_mon_prot.chi2 -174.7 _struct_mon_prot.chi3 -67.7 _struct_mon_prot.chi4 -86.3 _struct_mon_prot.chi5 4.2 _struct_mon_prot.RSCC_all 0.90 _struct_mon_prot.RSR_all 0.18 _struct_mon_prot.mean_B_all 30.0 _struct_mon_prot.mean_B_main 25.0 _struct_mon_prot.mean_B_side 35.1 _struct_mon_prot.omega 180.1 _struct_mon_prot.phi -60.3 _struct_mon_prot.psi -46.0struct_mon_protˆ Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. loop_ _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id PRO 8 L . PRO 77 L . PRO 95 L . PRO 141 L . # ----- abbreviated -----struct_mon_prot_cisruay Example 1 - based on laboratory records for the collagen-like peptide, HYP-. loop_ _struct_ncs_dom.id _struct_ncs_dom.details d1 'Chains A, B, and C' d2 'Chains D, E, and F'struct_ncs_domaG Example 1 - based on laboratory records for the collagen-like peptide, HYP-. loop_ _struct_ncs_dom_lim.dom_id _struct_ncs_dom_lim.beg_label_alt_id _struct_ncs_dom_lim.beg_label_asym_id _struct_ncs_dom_lim.beg_label_comp_id _struct_ncs_dom_lim.beg_label_seq_id _struct_ncs_dom_lim.end_label_alt_id _struct_ncs_dom_lim.end_label_asym_id _struct_ncs_dom_lim.end_label_comp_id _struct_ncs_dom_lim.end_label_seq_id d1 . A PRO 1 . A GLY 29 d1 . B PRO 31 . B GLY 59 d1 . C PRO 61 . B GLY 89 d2 . D PRO 91 . D GLY 119 d2 . E PRO 121 . E GLY 149 d2 . F PRO 151 . F GLY 179struct_ncs_dom_lim oa¡ Example 1 - based on laboratory records for the collagen-like peptide, HYP-. _struct_ncs_ens.id en1 _struct_ncs_ens.details ; The ensemble represents the pseudo-twofold symmetry between domains d1 and d2. ;struct_ncs_ensa Example 1 - based on laboratory records for the collagen-like peptide, HYP-. _struct_ncs_ens_gen.dom_id_1 d1 _struct_ncs_ens_gen.dom_id_2 d2 _struct_ncs_ens_gen.ens_id en1 _struct_ncs_ens_gen.oper_id ncsop1struct_ncs_ens_genAÀ Example 1 - based on laboratory records for the protein NS1. _struct_ncs_oper.id ncsop1 _struct_ncs_oper.code given _struct_ncs_oper.matrix[1][1] 0.247 _struct_ncs_oper.matrix[1][2] 0.935 _struct_ncs_oper.matrix[1][3] 0.256 _struct_ncs_oper.matrix[2][1] 0.929 _struct_ncs_oper.matrix[2][2] 0.153 _struct_ncs_oper.matrix[2][3] 0.337 _struct_ncs_oper.matrix[3][1] 0.276 _struct_ncs_oper.matrix[3][2] 0.321 _struct_ncs_oper.matrix[3][3] -0.906 _struct_ncs_oper.vector[1] -8.253 _struct_ncs_oper.vector[2] -11.743 _struct_ncs_oper.vector[3] -1.782 _struct_ncs_oper.details ; Matrix and translation vector for pseudo-twofold operation. ;struct_ncs_oper‚´ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 . 'Genbank' '12345' 'entire' 'yes' . 2 . 2 'PDB' '1ABC' . . ; The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin ;struct_ref[ Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276). _struct_ref_seq.align_id alg1 _struct_ref_seq.ref_id seqdb1 _struct_ref_seq.seq_align_beg 36 _struct_ref_seq.seq_align_end 288 _struct_ref_seq.db_align_beg 18 _struct_ref_seq.db_align_end 276 _struct_ref_seq.details ; The alignment contains 3 gaps larger than 2 residues ;struct_ref_seqN A) Example 1 - based on laboratory records for CAP-DNA complex. _struct_ref_seq_dif.align_id algn2 _struct_ref_seq_dif.seq_num 181 _struct_ref_seq_dif.db_mon_id GLU _struct_ref_seq_dif.mon_id PHE _struct_ref_seq_dif.details ; A point mutation was introduced in the CAP at position 181 substituting PHE for GLU. ;struct_ref_seq_difÍ© Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ _struct_sheet.id sheet_1 _struct_sheet.type 'beta-barrel' _struct_sheet.number_strands 8 _struct_sheet.details .struct_sheetab[Ñ Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N _struct_sheet.id sheet_2 _struct_sheet.type 'five stranded, mixed-sense' _struct_sheet.number_strands 5 _struct_sheet.details 'strand_d is in two pieces'struct_sheet$ Example 1 - simple beta-barrel. loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N sheet_1 strand_h strand_a 151 N 10 O 159 O 180 Nstruct_sheet_hbondqK‰ Example 2 - five stranded mixed-sense sheet with one two-piece strand. loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 Nstruct_sheet_hbond $& Example 1 - simple beta-barrel. loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallelstruct_sheet_orderKí Example 2 - five stranded mixed-sense sheet with one two-piece strand. loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_2 strand_a strand_b +1 anti-parallel sheet_2 strand_b strand_c +1 parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_c strand_d2 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_d2 strand_e +1 anti-parallelstruct_sheet_order.m$! Example 1 - simple beta-barrel. loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_1 strand_a ala A 20 ala A 30 1_555 sheet_1 strand_b ala A 40 ala A 50 1_555 sheet_1 strand_c ala A 60 ala A 70 1_555 sheet_1 strand_d ala A 80 ala A 90 1_555 sheet_1 strand_e ala A 100 ala A 110 1_555 sheet_1 strand_f ala A 120 ala A 130 1_555 sheet_1 strand_g ala A 140 ala A 150 1_555 sheet_1 strand_h ala A 160 ala A 170 1_555struct_sheet_rangehK« Example 2 - five stranded mixed-sense sheet with one two-piece strand. loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_2 strand_a ala A 10 ala A 18 1_555 sheet_2 strand_b ala A 110 ala A 119 1_555 sheet_2 strand_c ala A 30 ala A 41 1_555 sheet_2 strand_d1 ala A 50 ala A 52 1_555 sheet_2 strand_d2 ala A 90 ala A 97 1_555 sheet_2 strand_e ala A 70 ala A 80 1_555struct_sheet_range$5 Example 1 - simple beta-barrel. loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallelstruct_sheet_topology56KË Example 2 - five stranded mixed-sense sheet with one two-piece strand. loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_2 strand_a strand_c +2 anti-parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_e strand_d2 -1 anti-parallel sheet_2 strand_d2 strand_b -2 anti-parallelstruct_sheet_topology ‚‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_site.id _struct_site.details 'P2 site C' ; residues with a contact < 3.7 \%A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C ; 'P2 site D' ; residues with a contact < 3.7 \%A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D) ;struct_siteu‚ò Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.symmetry _struct_site_gen.details 1 1 VAL A 32 1_555 . 2 1 ILE A 47 1_555 . 3 1 VAL A 82 1_555 . 4 1 ILE A 84 1_555 . 5 2 VAL B 232 1_555 . 6 2 ILE B 247 1_555 . 7 2 VAL B 282 1_555 . 8 2 ILE B 284 1_555 .struct_site_gen ‚G Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _struct_site_keywords.site_id _struct_site_keywords.text 'P2 site C' 'binding site' 'P2 site C' 'binding pocket' 'P2 site C' 'P2 site' 'P2 site C' 'P2 pocket' 'P2 site D' 'binding site' 'P2 site D' 'binding pocket' 'P2 site D' 'P2 site' 'P2 site D' 'P2 pocket'struct_site_keywords ¨] Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. _struct_site_view.id 1 _struct_site_view.rot_matrix[1][1] 0.132 _struct_site_view.rot_matrix[1][2] 0.922 _struct_site_view.rot_matrix[1][3] -0.363 _struct_site_view.rot_matrix[2][1] 0.131 _struct_site_view.rot_matrix[2][2] -0.380 _struct_site_view.rot_matrix[2][3] -0.916 _struct_site_view.rot_matrix[3][1] -0.982 _struct_site_view.rot_matrix[3][2] 0.073 _struct_site_view.rot_matrix[3][3] -0.172 _struct_site_view.details ; This view highlights the site of ATAT-Netropsin interaction. ;struct_site_view_hb‚Ï Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _symmetry.entry_id '5HVP' _symmetry.cell_setting orthorhombic _symmetry.Int_Tables_number 18 _symmetry.space_group_name_H-M 'P 21 21 2'symmetryhee‚› Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,z' 3 '1/2+x,1/2-y,-z' 4 '1/2-x,1/2+y,-z'symmetry_equivc~Û Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. loop_ _audit_link.block_code _audit_link.block_description . 'discursive text of paper with two structures' morA_(1) 'structure 1 of 2' morA_(2) 'structure 2 of 2'audit_link_yü Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. loop_ _audit_link.block_code _audit_link.block_description . 'publication details' KSE_COM 'experimental data common to ref./mod. structures' KSE_REF 'reference structure' KSE_MOD 'modulated structure'audit_linkn¡} Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice. loop_ _diffrn_reflns_class.number _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.code _diffrn_reflns_class.description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites'diffrn_reflns_classce v Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263]. loop_ _refine_ls_class.R_factor_gt _refine_ls_class.code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2'refine_ls_classdŸ Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. loop_ _reflns_class.number_gt _reflns_class.code 584 'Main' 226 'Sat1' 50 'Sat2'reflns_classFÕ Example 1 - the monoclinic space group No. 15 with unique axis b. _space_group.id 1 _space_group.name_H-M_alt 'C 2/c' _space_group.IT_number 15 _space_group.name_Hall '-C 2yc' _space_group.crystal_system monoclinicspace_group C Example 1 - The symmetry operations for the space group P21/c. loop_ _space_group_symop.id _space_group_symop.operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+zspace_group_symop0 Lo Example 1 - a bond-valence parameter list with accompanying references. loop_ _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.Ro _valence_param.B _valence_param.ref_id _valence_param.details Cu 2 O -2 1.679 0.37 a . Cu 2 O -2 1.649 0.37 j . Cu 2 N -3 1.64 0.37 m '2-coordinate N' Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref.id _valence_ref.reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'valence_paramdetailcaseid7index_02V9laitem_descriptionèÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[1][1] q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][1]._atom_site.aniso_B[1][1]_esdandÎ The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[1][2] q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][2]._atom_site.aniso_B[1][2]_esd Î The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[1][3] _q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][3]._atom_site.aniso_B[1][3]_esductÎ The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[2][2]thq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][2]._atom_site.aniso_B[2][2]_esd stÎ The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[2][3]_rq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][3]._atom_site.aniso_B[2][3]_esdptiÎ The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.aniso_B[3][3]p.q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[3][3]._atom_site.aniso_B[3][3]_esd_spq Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids._atom_site.aniso_ratio  The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[1][1],q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][1]._atom_site.aniso_U[1][1]_esd The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[1][2] q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][2]._atom_site.aniso_U[1][2]_esd  The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[1][3]rq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][3]._atom_site.aniso_U[1][3]_esd  The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[2][2] q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][2]._atom_site.aniso_U[2][2]_esd  The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[2][3]~q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][3]._atom_site.aniso_U[2][3]_esd at The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site.aniso_U[3][3]eq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[3][3]._atom_site.aniso_U[3][3]_esdum~Á The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given._atom_site.attached_hydrogensatß An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure._atom_site.auth_asym_id ß An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure._atom_site.auth_atom_idtlß An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure._atom_site.auth_comp_idntƒ An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure._atom_site.auth_seq_idal  Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.B_equiv_geom_mean u The standard uncertainty (estimated standard deviation) of _atom_site.B_equiv_geom_mean._atom_site.B_equiv_geom_mean_esd ä Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site.B_iso_or_equivgorr The standard uncertainty (estimated standard deviation) of _atom_site.B_iso_or_equiv._atom_site.B_iso_or_equiv_esdry The _atom_site.id of the atom site to which the 'geometry-calculated' atom site is attached._atom_site.calc_attached_atom * A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'._atom_site.calc_flags  The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._atom_site.Cartn_xink The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_x._atom_site.Cartn_x_esdot  The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._atom_site.Cartn_y k The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_y._atom_site.Cartn_y_esd The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._atom_site.Cartn_z k The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_z._atom_site.Cartn_z_esdn tz This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category._atom_site.chemical_conn_numberly,Ê A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints._atom_site.constraintsq A description of special aspects of this site. See also _atom_site.refinement_flags._atom_site.details& A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. ***_atom_site.disorder_assemblyesÔ A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. ***_atom_site.disorder_grouprix¦ The value of _atom_site.footnote_id must match an ID specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list._atom_site.footnote_idr The x coordinate of the atom-site position specified as a fraction of _cell.length_a._atom_site.fract_xk The standard uncertainty (estimated standard deviation) of _atom_site.fract_x._atom_site.fract_x_esdd ur The y coordinate of the atom-site position specified as a fraction of _cell.length_b._atom_site.fract_yk The standard uncertainty (estimated standard deviation) of _atom_site.fract_y._atom_site.fract_y_esd r The z coordinate of the atom-site position specified as a fraction of _cell.length_c._atom_site.fract_zk The standard uncertainty (estimated standard deviation) of _atom_site.fract_z._atom_site.fract_z_esdtheÒ The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose._atom_site.group_PDBthñ The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and _atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to _atom_site.id._atom_site.ided A component of the identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._atom_site.label_alt_id  A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category._atom_site.label_asym_id meµ A component of the identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._atom_site.label_atom_idomm¦ A component of the identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._atom_site.label_comp_idomO This data item is a pointer to _entity.id in the ENTITY category._atom_site.label_entity_ide.Bq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._atom_site.label_seq_idÙ The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site._atom_site.occupancy m The standard uncertainty (estimated standard deviation) of _atom_site.occupancy._atom_site.occupancy_esd). Í A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints._atom_site.restraintso ž The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002)._atom_site.symmetry_multiplicity{ A standard code used to describe the type of atomic displacement parameters used for the site._atom_site.thermal_displace_typeh This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category._atom_site.type_symbollaJ Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^_atom_site.U_equiv_geom_meanifu The standard uncertainty (estimated standard deviation) of _atom_site.U_equiv_geom_mean._atom_site.U_equiv_geom_mean_esd stë Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776._atom_site.U_iso_or_equivr The standard uncertainty (estimated standard deviation) of _atom_site.U_iso_or_equiv._atom_site.U_iso_or_equiv_esd ˜ The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002)._atom_site.Wyckoff_symbolviaÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[1][1]s u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][1]._atom_site_anisotrop.B[1][1]_esd*_aÎ The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[1][2] u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][2]._atom_site_anisotrop.B[1][2]_esdcerÎ The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[1][3] u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][3]._atom_site_anisotrop.B[1][3]_esdem Î The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[2][2]t.u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][2]._atom_site_anisotrop.B[2][2]_esd FÎ The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[2][3]e u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][3]._atom_site_anisotrop.B[2][3]_esd Î The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred._atom_site_anisotrop.B[3][3]s u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[3][3]._atom_site_anisotrop.B[3][3]_esdnciq Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids._atom_site_anisotrop.rationd This data item is a pointer to _atom_site.id in the ATOM_SITE category._atom_site_anisotrop.idmh This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category._atom_site_anisotrop.type_symbol The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[1][1] u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][1]._atom_site_anisotrop.U[1][1]_esdeng The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[1][2]su The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][2]._atom_site_anisotrop.U[1][2]_esduct The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[1][3]tu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][3]._atom_site_anisotrop.U[1][3]_esdiso The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[2][2] u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][2]._atom_site_anisotrop.U[2][2]_esddir The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[2][3]su The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][3]._atom_site_anisotrop.U[2][3]_esdnte The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row._atom_site_anisotrop.U[3][3]tu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[3][3]._atom_site_anisotrop.U[3][3]_esdilaM This data item is a pointer to _entry.id in the ENTRY category._atom_sites.entry_id Z% The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[1][1] Z% The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[1][2]NZ% The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[1][3]mZ% The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[2][1] Z% The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[2][2] Z% The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[2][3]tZ% The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[3][1]oZ% The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[3][2] Z% The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_matrix[3][3] c" The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_vector[1] c" The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_vector[2]cemc" The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.Cartn_transf_vector[3] maÚ A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites.Cartn_transf_matrix[][]._atom_sites.Cartn_transform_axes dZ% The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[1][1] Z% The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[1][2] Z% The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[1][3] Z% The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[2][1] Z% The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[2][2] Z% The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[2][3] Z% The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[3][1] Z% The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[3][2] Z% The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_matrix[3][3] `" The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_vector[1]z'`" The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_vector[2] `" The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|_atom_sites.fract_transf_vector[3] Ö This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. ***_atom_sites.solution_primary  This code identifies the method used to locate the non-hydrogen-atom sites not found by _atom_sites.solution_primary. *** This data item would not in general be used in a macromolecular data block. ***_atom_sites.solution_secondarylÒ This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. ***_atom_sites.solution_hydrogensu A description of special aspects of the modelling of atoms in alternative conformations._atom_sites_alt.detailsâ The value of _atom_sites_alt.id must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier._atom_sites_alt.idŠ A description of special aspects of the ensemble structure generated from atoms with various alternative IDs._atom_sites_alt_ens.detailsansê The value of _atom_sites_alt_ens.id must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier._atom_sites_alt_ens.idn This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._atom_sites_alt_gen.alt_idv This data item is a pointer to _atom_sites_alt_ens.id in the ATOM_SITES_ALT_ENS category._atom_sites_alt_gen.ens_id2 A code that identifies the footnote._atom_sites_footnote.idtorX The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled._atom_sites_footnote.textry O" Mass percentage of this atom type derived from chemical analysis._atom_type.analytical_mass_percent de* A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species._atom_type.descriptionG Total number of atoms of this atom type in the unit cell._atom_type.number_in_cellH Formal oxidation state of this atom type in the structure._atom_type.oxidation_number h The effective intramolecular bonding radius in angstroms of this atom type._atom_type.radius_bond_ah The effective intermolecular bonding radius in angstroms of this atom type._atom_type.radius_contact1 1{ The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_a1ts { The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_a23] { The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_a3 { The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_a4ame{ The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_b1om_{ The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_b2tes{ The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_b3nal{ The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_b4 z The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5._atom_type.scat_Cromer_Mann_ctØ The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id._atom_type.scat_dispersion_imag Ò The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id._atom_type.scat_dispersion_realory² The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment._atom_type.scat_length_neutron} Reference to the source of the scattering factors or scattering lengths used for this atom type._atom_type.scat_source1÷ A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended._atom_type.scat_versus_stol_lista€ The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character._atom_type.symbolatec A date that the data block was created. The date format is yyyy-mm-dd._audit.creation_datelI A description of how data were entered into the data block._audit.creation_methodoo The value of _audit.revision_id must uniquely identify a record in the AUDIT list._audit.revision_ids_aè A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record._audit.update_record° The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name._audit_author.address 5 The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s)._audit_author.name ‡ A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms._audit_conform.dict_locationaw The string identifying the highest-level dictionary defining data names used in this file._audit_conform.dict_nameok The version number of the dictionary to which the current data block conforms._audit_conform.dict_version | The mailing address of the author of the data block to whom correspondence should be addressed._audit_contact_author.addressrce¡ The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001._audit_contact_author.emailP The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces._audit_contact_author.faxmol  The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s)._audit_contact_author.namet The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces._audit_contact_author.phonestI Unit-cell angle alpha of the reported structure in degrees._cell.angle_alpha Cj The standard uncertainty (estimated standard deviation) of _cell.angle_alpha._cell.angle_alpha_esdhH Unit-cell angle beta of the reported structure in degrees._cell.angle_betai The standard uncertainty (estimated standard deviation) of _cell.angle_beta._cell.angle_beta_esd I Unit-cell angle gamma of the reported structure in degrees._cell.angle_gamma 6j The standard uncertainty (estimated standard deviation) of _cell.angle_gamma._cell.angle_gamma_esd M This data item is a pointer to _entry.id in the ENTRY category._cell.entry_idsw A description of special aspects of the cell choice, noting possible alternative settings._cell.details½ The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum._cell.formula_units_Z td Unit-cell length a corresponding to the structure reported in angstroms._cell.length_a.2g The standard uncertainty (estimated standard deviation) of _cell.length_a._cell.length_a_esdtype Unit-cell length b corresponding to the structure reported in angstroms._cell.length_blg The standard uncertainty (estimated standard deviation) of _cell.length_b._cell.length_b_esd d Unit-cell length c corresponding to the structure reported in angstroms._cell.length_cblg The standard uncertainty (estimated standard deviation) of _cell.length_c._cell.length_c_esded ¬ Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = _cell.length_a b = _cell.length_b c = _cell.length_c alpha = _cell.angle_alpha beta = _cell.angle_beta gamma = _cell.angle_gamma_cell.volumee The standard uncertainty (estimated standard deviation) of _cell.volume._cell.volume_esd K The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose._cell.Z_PDB IM This data item is a pointer to _entry.id in the ENTRY category._cell_measurement.entry_idt¯ The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized)._cell_measurement.pressure s The standard uncertainty (estimated standard deviation) of _cell_measurement.pressure._cell_measurement.pressure_esdat_„ Description of the radiation used to measure the unit-cell data. See also _cell_measurement.wavelength._cell_measurement.radiation µ The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items._cell_measurement.reflns_usedop‹ The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis)._cell_measurement.tempr so The standard uncertainty (estimated standard deviation) of _cell_measurement.temp._cell_measurement.temp_esd ofm The maximum theta angle of reflections used to measure the unit cell in degrees._cell_measurement.theta_maxm The minimum theta angle of reflections used to measure the unit cell in degrees._cell_measurement.theta_minü The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH._cell_measurement.wavelengthb Miller index h of a reflection used for measurement of the unit cell._cell_measurement_refln.index_h b Miller index k of a reflection used for measurement of the unit cell._cell_measurement_refln.index_kodob Miller index l of a reflection used for measurement of the unit cell._cell_measurement_refln.index_ls_ak Theta angle for a reflection used for measurement of the unit cell in degrees._cell_measurement_refln.theta  The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts._chem_comp.formulase@ Formula mass in daltons of the chemical component._chem_comp.formula_weighty tJ The value of _chem_comp.id must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base._chem_comp.id ‚ A description of special aspects of the generation of the coordinates for the model of the component._chem_comp.model_detailsct A pointer to an external reference file from which the atomic description of the component is taken._chem_comp.model_erfit_K The source of the coordinates for the model of the component._chem_comp.model_source « A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer._chem_comp.mon_nstd_classH A description of special details of a nonstandard monomer._chem_comp.mon_nstd_detailsoI 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and _chem_comp.mon_nstd_details data items._chem_comp.mon_nstd_flag ² The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer._chem_comp.mon_nstd_parentÉ" The identifier for the parent component of the nonstandard component. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp.mon_nstd_parent_comp_ida- The full name of the component._chem_comp.name9 The total number of atoms in the component._chem_comp.number_atoms_all@ The number of non-hydrogen atoms in the component._chem_comp.number_atoms_nhda¸ For standard polymer components, the one-letter code for the component. If there is not a standard one-letter code for this component, or if this is a non-polymer component, the one-letter code should be given as 'X'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component._chem_comp.one_letter_code oÀ For standard polymer components, the three-letter code for the component. If there is not a standard three-letter code for this component, or if this is a non-polymer component, the three-letter code should be given as 'UNK'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component._chem_comp.three_letter_code. For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap._chem_comp.typeellÁ The ID of the first of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_angle.atom_id_1  The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_angle.atom_id_2 Á The ID of the third of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_angle.atom_id_3ad This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_angle.comp_id˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees._chem_comp_angle.value_angleu The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_angle._chem_comp_angle.value_angle_esdtem The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3._chem_comp_angle.value_dist t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist._chem_comp_angle.value_dist_esd ¿ An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group._chem_comp_atom.alt_atom_idit§ The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier._chem_comp_atom.atom_idem” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams._chem_comp_atom.chargeThÑ The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list._chem_comp_atom.model_Cartn_x v! The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x._chem_comp_atom.model_Cartn_x_esd_Ñ The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list._chem_comp_atom.model_Cartn_ys v! The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y._chem_comp_atom.model_Cartn_y_esdoÑ The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list._chem_comp_atom.model_Cartn_zirv! The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z._chem_comp_atom.model_Cartn_z_esdad This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_atom.comp_id 7 The partial charge assigned to this atom._chem_comp_atom.partial_charger cp This data item assigns the atom to a substructure of the component, if appropriate._chem_comp_atom.substruct_codemph This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category._chem_comp_atom.type_symboln¾ The ID of the first of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_bond.atom_id_1e¿ The ID of the second of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_bond.atom_id_2d This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_bond.comp_ido® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order._chem_comp_bond.value_orderscr¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance._chem_comp_bond.value_distThs The standard uncertainty (estimated standard deviation) of _chem_comp_bond.value_dist._chem_comp_bond.value_dist_esdome¯ The ID of the atom that is a chiral centre. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_chir.atom_idM_K The chiral configuration of the atom that is a chiral centre._chem_comp_chir.atom_configpox The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list._chem_comp_chir.iderd This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_chir.comp_idlo The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id._chem_comp_chir.number_atoms_all v The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id._chem_comp_chir.number_atoms_nhcom™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only._chem_comp_chir.volume_flag< The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product_chem_comp_chir.volume_threeu The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three._chem_comp_chir.volume_three_esd th° The ID of an atom bonded to the chiral atom. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_chir_atom.atom_idn This data item is a pointer to _chem_comp_chir.id in the CHEM_COMP_CHIR category._chem_comp_chir_atom.chir_idomd This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_chir_atom.comp_id¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane._chem_comp_chir_atom.devtomd This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_comp_link.link_id u A description of special aspects of a link between chemical components in the structure._chem_comp_link.detailsÅ The type of the first of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category._chem_comp_link.type_comp_1Æ The type of the second of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category._chem_comp_link.type_comp_2s dz The value of _chem_comp_plane.id must uniquely identify a record in the CHEM_COMP_PLANE list._chem_comp_plane.idom_d This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_plane.comp_id5! The total number of atoms in the plane._chem_comp_plane.number_atoms_allhe< The number of non-hydrogen atoms in the plane._chem_comp_plane.number_atoms_nh¬ The ID of an atom involved in the plane. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_plane_atom.atom_id d This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_plane_atom.comp_idcoop This data item is a pointer to _chem_comp_plane.id in the CHEM_COMP_PLANE category._chem_comp_plane_atom.plane_idinq This data item is the standard deviation of the out-of-plane distance for this atom._chem_comp_plane_atom.dist_esdn× The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_tor.atom_id_1oØ The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_tor.atom_id_2× The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_tor.atom_id_3AØ The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._chem_comp_tor.atom_id_4v The value of _chem_comp_tor.id must uniquely identify a record in the CHEM_COMP_TOR list._chem_comp_tor.ided This data item is a pointer to _chem_comp.id in the CHEM_COMP category._chem_comp_tor.comp_id s This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP_ATOM category._chem_comp_tor_value.comp_id l This data item is a pointer to _chem_comp_tor.id in the CHEM_COMP_TOR category._chem_comp_tor_value.tor_idoµ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees._chem_comp_tor_value.anglehs The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.angle._chem_comp_tor_value.angle_esd Ú A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value._chem_comp_tor_value.dist r The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.dist._chem_comp_tor_value.dist_esdwo The value of _chem_link.id must uniquely identify each item in the CHEM_LINK list._chem_link.idu A description of special aspects of a link between chemical components in the structure._chem_link.detailse• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link._chem_link_angle.atom_1_comp_id• This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link._chem_link_angle.atom_2_comp_id• This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link._chem_link_angle.atom_3_comp_idn The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_1_comp_id)._chem_link_angle.atom_id_1´ The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_2_comp_id)._chem_link_angle.atom_id_2tom The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_3_comp_id)._chem_link_angle.atom_id_3Cd This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_link_angle.link_id˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees._chem_link_angle.value_angleu The standard uncertainty (estimated standard deviation) of _chem_link_angle.value_angle._chem_link_angle.value_angle_esd The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3._chem_link_angle.value_dist_t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist._chem_link_angle.value_dist_esde• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link._chem_link_bond.atom_1_comp_ida­ This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link._chem_link_bond.atom_2_comp_id ô The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_bond.atom_id_1cheÝ The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense._chem_link_bond.atom_id_2EMd This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_link_bond.link_ide¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance._chem_link_bond.value_distoms The standard uncertainty (estimated standard deviation) of _chem_link_bond.value_dist._chem_link_bond.value_dist_esdato® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order._chem_link_bond.value_orderCOM­ This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link._chem_link_chir.atom_comp_id å The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_chir.atom_idK The chiral configuration of the atom that is a chiral centre._chem_link_chir.atom_config x The value of _chem_link_chir.id must uniquely identify a record in the CHEM_LINK_CHIR list._chem_link_chir.idatd This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_link_chir.link_idTo The total number of atoms bonded to the atom specified by _chem_link_chir.atom_id._chem_link_chir.number_atoms_allDv The number of non-hydrogen atoms bonded to the atom specified by _chem_link_chir.atom_id._chem_link_chir.number_atoms_nh ™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only._chem_link_chir.volume_flag< The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_link_chir.atom_id to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_link_chir.atom_id to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_link_chir.atom_id to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross product_chem_link_chir.volume_threeu The standard uncertainty (estimated standard deviation) of _chem_link_chir.volume_three._chem_link_chir.volume_three_esd_co¾! This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link._chem_link_chir_atom.atom_comp_id æ The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_chir_atom.atom_id n This data item is a pointer to _chem_link_chir.id in the CHEM_LINK_CHIR category._chem_link_chir_atom.chir_id ¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane._chem_link_chir_atom.dev stz The value of _chem_link_plane.id must uniquely identify a record in the CHEM_LINK_PLANE list._chem_link_plane.idqued This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_link_plane.link_id5! The total number of atoms in the plane._chem_link_plane.number_atoms_all < The number of non-hydrogen atoms in the plane._chem_link_plane.number_atoms_nh±" This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link._chem_link_plane_atom.atom_comp_id â The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_plane_atom.atom_id p This data item is a pointer to _chem_link_plane.id in the CHEM_LINK_PLANE category._chem_link_plane_atom.plane_idby• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link._chem_link_tor.atom_1_comp_idm_• This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link._chem_link_tor.atom_2_comp_id • This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link._chem_link_tor.atom_3_comp_idat• This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link._chem_link_tor.atom_4_comp_idhe  The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_tor.atom_id_1nk_ The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_tor.atom_id_2n   The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_tor.atom_id_3 as The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense._chem_link_tor.atom_id_4f v The value of _chem_link_tor.id must uniquely identify a record in the CHEM_LINK_TOR list._chem_link_tor.id d This data item is a pointer to _chem_link.id in the CHEM_LINK category._chem_link_tor.link_id dl This data item is a pointer to _chem_link_tor.id in the CHEM_LINK_TOR category._chem_link_tor_value.tor_id µ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees._chem_link_tor_value.anglehs The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.angle._chem_link_tor_value.angle_esd atÙ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value._chem_link_tor_value.dists r The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.dist._chem_link_tor_value.dist_esdMM This data item is a pointer to _entry.id in the ENTRY category._chemical.entry_idi  Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product._chemical.compound_sourcea ck The temperature in kelvins at which the crystalline solid changes to a liquid._chemical.melting_pointl C Trivial name by which the compound is commonly known._chemical.name_common´ Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source._chemical.name_mineralr.x Commonly used structure-type name. Usually only applied to minerals or inorganic compounds._chemical.name_structure_typellDD IUPAC or Chemical Abstracts full name of the compound._chemical.name_systematic _c” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams._chemical_conn_atom.chargeud¿ The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure._chemical_conn_atom.display_x¿ The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure._chemical_conn_atom.display_yN The number of connected atoms excluding terminal hydrogen atoms._chemical_conn_atom.NCA_coN The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the ATOM_SITE list._chemical_conn_atom.NHÍ The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the _atom_site.chemical_conn_number values._chemical_conn_atom.numberLh This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category._chemical_conn_atom.type_symbol z This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category._chemical_conn_bond.atom_1z This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category._chemical_conn_bond.atom_2² The chemical bond type associated with the connection between the two sites _chemical_conn_bond.atom_1 and _chemical_conn_bond.atom_2._chemical_conn_bond.type 2 Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations)._chemical_formula.analytical aM This data item is a pointer to _entry.id in the ENTRY category._chemical_formula.entry_idsD Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications._chemical_formula.iupac ó Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties._chemical_formula.moiety See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also _chemical_formula.analytical)._chemical_formula.structural See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used._chemical_formula.sumeh_ Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn._chemical_formula.weightyO Formula mass in daltons measured by a non-diffraction experiment._chemical_formula.weight_measÆ Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information._citation.abstractu The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles._citation.abstract_id_CASir The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters._citation.book_id_ISBNall The name of the publisher of the citation; relevant for books or book chapters._citation.book_publisherp The location of the publisher of the citation; relevant for books or book chapters._citation.book_publisher_city w The title of the book in which the citation appeared; relevant for books or book chapters._citation.book_title § _citation.coordinate_linkage states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'._citation.coordinate_linkageo^ The country of publication; relevant for books and book chapters._citation.countryck Accession number used by Medline to categorize a specific bibliographic entry._citation.database_id_Medline‘ A description of special aspects of the relationship of the contents of the data block to the literature item cited._citation.details Ÿ The value of _citation.id must uniquely identify a record in the CITATION list. The _citation.id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier._citation.idu{ Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index._citation.journal_abbrevd The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles._citation.journal_id_ASTMterÓ The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB)._citation.journal_id_CSDe The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles._citation.journal_id_ISSNL Full name of the cited journal; relevant for journal articles._citation.journal_fullnn^ Issue number of the journal cited; relevant for journal articles._citation.journal_issueE l_ Volume number of the journal cited; relevant for journal articles._citation.journal_volume= Language in which the cited article is written._citation.languageYt The first page of the citation; relevant for journal articles, books and book chapters._citation.page_firsts The last page of the citation; relevant for journal articles, books and book chapters._citation.page_last o The title of the citation; relevant for journal articles, books and book chapters._citation.titleonn The year of the citation; relevant for journal articles, books and book chapters._citation.yearb This data item is a pointer to _citation.id in the CITATION category._citation_author.citation_idAL Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s)._citation_author.namex This data item defines the order of the author's name in the list of authors of a citation._citation_author.ordinalb This data item is a pointer to _citation.id in the CITATION category._citation_editor.citation_idngþ Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s)._citation_editor.namedx This data item defines the order of the editor's name in the list of editors of a citation._citation_editor.ordinalM This data item is a pointer to _entry.id in the ENTRY category._computing.entry_idx Software used for cell refinement. Give the program or package name and a brief reference._computing.cell_refinementmmx Software used for data collection. Give the program or package name and a brief reference._computing.data_collection. w Software used for data reduction. Give the program or package name and a brief reference._computing.data_reduction{ Software used for molecular graphics. Give the program or package name and a brief reference._computing.molecular_graphicsŒ Software used for generating material for publication. Give the program or package name and a brief reference._computing.publication_materialm„ Software used for refinement of the structure. Give the program or package name and a brief reference._computing.structure_refinementt‚ Software used for solution of the structure. Give the program or package name and a brief reference._computing.structure_solution M This data item is a pointer to _entry.id in the ENTRY category._database.entry_idt— The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service._database.journal_ASTM I The journal code used in the Cambridge Structural Database._database.journal_CSDis; An abbreviation that identifies the database._database_2.database_ide The code assigned by the database identified in _database_2.database_id._database_2.database_codel < A unique identifier for the PDB caveat record._database_PDB_caveat.id 5 The full text of the PDB caveat record._database_PDB_caveat.textFOM This data item is a pointer to _entry.id in the ENTRY category._database_PDB_matrix.entry_id 9 The [1][1] element of the PDB ORIGX matrix._database_PDB_matrix.origx[1][1] _c9 The [1][2] element of the PDB ORIGX matrix._database_PDB_matrix.origx[1][2] 9 The [1][3] element of the PDB ORIGX matrix._database_PDB_matrix.origx[1][3] as9 The [2][1] element of the PDB ORIGX matrix._database_PDB_matrix.origx[2][1]ton9 The [2][2] element of the PDB ORIGX matrix._database_PDB_matrix.origx[2][2]tra9 The [2][3] element of the PDB ORIGX matrix._database_PDB_matrix.origx[2][3]phi9 The [3][1] element of the PDB ORIGX matrix._database_PDB_matrix.origx[3][1]9 The [3][2] element of the PDB ORIGX matrix._database_PDB_matrix.origx[3][2]our9 The [3][3] element of the PDB ORIGX matrix._database_PDB_matrix.origx[3][3]ber6$ The [1] element of the PDB ORIGX vector._database_PDB_matrix.origx_vector[1]bo6$ The [2] element of the PDB ORIGX vector._database_PDB_matrix.origx_vector[2] 6$ The [3] element of the PDB ORIGX vector._database_PDB_matrix.origx_vector[3]is9 The [1][1] element of the PDB SCALE matrix._database_PDB_matrix.scale[1][1] 9 The [1][2] element of the PDB SCALE matrix._database_PDB_matrix.scale[1][2] 9 The [1][3] element of the PDB SCALE matrix._database_PDB_matrix.scale[1][3]e s9 The [2][1] element of the PDB SCALE matrix._database_PDB_matrix.scale[2][1]n t9 The [2][2] element of the PDB SCALE matrix._database_PDB_matrix.scale[2][2]uct9 The [2][3] element of the PDB SCALE matrix._database_PDB_matrix.scale[2][3] da9 The [3][1] element of the PDB SCALE matrix._database_PDB_matrix.scale[3][1]9 The [3][2] element of the PDB SCALE matrix._database_PDB_matrix.scale[3][2]tat9 The [3][3] element of the PDB SCALE matrix._database_PDB_matrix.scale[3][3] 6$ The [1] element of the PDB SCALE vector._database_PDB_matrix.scale_vector[1]ci6$ The [2] element of the PDB SCALE vector._database_PDB_matrix.scale_vector[2] c6$ The [3] element of the PDB SCALE vector._database_PDB_matrix.scale_vector[3]ec< A unique identifier for the PDB remark record._database_PDB_remark.ids5 The full text of the PDB remark record._database_PDB_remark.textinØ The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s)._database_PDB_rev.author_name M Date the PDB revision took place. Taken from the REVDAT record._database_PDB_rev.dateS„ Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record._database_PDB_rev.date_originalrÛ Taken from the REVDAT record. Refer to the Protein Data Bank format description at http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html for details._database_PDB_rev.mod_type  The value of _database_PDB_rev.num must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order._database_PDB_rev.numr j The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block._database_PDB_rev.replaced_by l† The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block._database_PDB_rev.replaces* The status of this revision._database_PDB_rev.statusThk A description of special aspects of the revision of records in this PDB entry._database_PDB_rev_record.detailsas This data item is a pointer to _database_PDB_rev.num in the DATABASE_PDB_REV category._database_PDB_rev_record.rev_numcd The types of records that were changed in this revision to a PDB entry._database_PDB_rev_record.typeati= A description of special aspects of this TVECT._database_PDB_tvect.detailsê The value of _database_PDB_tvect.id must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier._database_PDB_tvect.id6 The [1] element of the PDB TVECT vector._database_PDB_tvect.vector[1]n6 The [2] element of the PDB TVECT vector._database_PDB_tvect.vector[2]h6 The [3] element of the PDB TVECT vector._database_PDB_tvect.vector[3]cC The gas or liquid surrounding the sample, if not air._diffrn.ambient_environmenthed The mean temperature in kelvins at which the intensities were measured._diffrn.ambient_templ A description of special aspects of temperature control during data collection._diffrn.ambient_temp_detailsm The standard uncertainty (estimated standard deviation) of _diffrn.ambient_temp._diffrn.ambient_temp_esds nl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category._diffrn.crystal_idend The physical device used to support the crystal during data collection._diffrn.crystal_supportr¾ Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature._diffrn.crystal_treatmenti¿ Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on._diffrn.detailshiZ This data item uniquely identifies a set of diffraction data._diffrn.idé A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln.attenuator_code which is stored with the diffraction data. See _diffrn_attenuator.scale._diffrn_attenuator.code* The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator.code. The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities._diffrn_attenuator.scaleY I A description of special aspects of the radiation detector._diffrn_detector.details Ch: The general class of the radiation detector._diffrn_detector.detectorl^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_detector.diffrn_idB The make, model or name of the detector device used._diffrn_detector.type ^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_measurement.diffrn_id L A description of special aspects of the intensity measurement._diffrn_measurement.detailstp The general class of goniometer or device used to support and orient the specimen._diffrn_measurement.devicebax" A description of special aspects of the device used to measure the diffraction intensities._diffrn_measurement.device_detailslea The make, model or name of the measurement device (goniometer) used._diffrn_measurement.device_type1 Method used to measure intensities._diffrn_measurement.methodGd$ The physical device used to support the crystal during data collection._diffrn_measurement.specimen_support^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_orient_matrix.diffrn_id[1]Ñ A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes._diffrn_orient_matrix.typeaë The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[1][1] ofë The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[1][2]ë The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[1][3]B_më The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[2][1]he ë The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[2][2] ë The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[2][3]arkë The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[3][1]theë The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[3][2] ì The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type._diffrn_orient_matrix.UB[3][3]raò Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_chiô Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_kappaô Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_omegaò Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_phiò Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_psiô Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category._diffrn_orient_refln.angle_theta^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_orient_refln.diffrn_idb Miller index h of a reflection used to define the orientation matrix._diffrn_orient_refln.index_h nb Miller index k of a reflection used to define the orientation matrix._diffrn_orient_refln.index_k mb Miller index l of a reflection used to define the orientation matrix._diffrn_orient_refln.index_lolC The collimation or focusing applied to the radiation._diffrn_radiation.collimation^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_radiation.diffrn_id_exH Absorption edge in angstroms of the radiation filter used._diffrn_radiation.filter_edgesic„ Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane._diffrn_radiation.inhomogeneityoÈ The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified._diffrn_radiation.monochromator × The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation.polarisn_ratio._diffrn_radiation.polarisn_norm Õ Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams)._diffrn_radiation.polarisn_ratioo t! The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined._diffrn_radiation.probe‡ The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation._diffrn_radiation.type_de_ The IUPAC symbol for the X-ray wavelength for the probe radiation._diffrn_radiation.xray_symbolˆ This data item is a pointer to _diffrn_radiation_wavelength.id in the DIFFRN_RADIATION_WAVELENGTH category._diffrn_radiation.wavelength_idi« The code identifying each value of _diffrn_radiation_wavelength.wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category._diffrn_radiation_wavelength.iddi4' The radiation wavelength in angstroms._diffrn_radiation_wavelength.wavelengthg“ The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths._diffrn_radiation_wavelength.wtatù The diffractometer angle chi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_chiû The diffractometer angle kappa of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_kappaû The diffractometer angle omega of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_omegaù The diffractometer angle phi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_phiú The diffractometer angle psi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_psiof ü The diffractometer angle theta of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations._diffrn_refln.angle_thetaatr The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator.code values._diffrn_refln.attenuator_codeenm The diffractometer counts for the measurement of the background before the peak._diffrn_refln.counts_bg_1lll The diffractometer counts for the measurement of the background after the peak._diffrn_refln.counts_bg_2][1r The diffractometer counts for the measurement of net counts after background removal._diffrn_refln.counts_netons The diffractometer counts for the measurement of counts for the peak scan or position._diffrn_refln.counts_peakr The diffractometer counts for the measurement of total counts (background plus peak)._diffrn_refln.counts_totalF Total slit aperture in degrees in the diffraction plane._diffrn_refln.detect_slit_horizc Total slit aperture in degrees perpendicular to the diffraction plane._diffrn_refln.detect_slit_vert _^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_refln.diffrn_idchi‡ Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity._diffrn_refln.elapsed_timex.U The value of _diffrn_refln.id must uniquely identify the reflection in the data set identified by the item _diffrn_refln.diffrn_id. Note that this item need not be a number; it can be any unique identifier._diffrn_refln.idË Miller index h of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]._diffrn_refln.index_hË Miller index k of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]._diffrn_refln.index_kË Miller index l of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][]._diffrn_refln.index_l Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied._diffrn_refln.intensity_netÓ Standard uncertainty (estimated standard deviation) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied._diffrn_refln.intensity_sigmaÄ The code identifying the scale applying to this reflection. This data item is a pointer to _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP category._diffrn_refln.scale_group_codeom¿ The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd._diffrn_refln.scan_mode x The code identifying the mode of scanning a reflection to measure the background intensity._diffrn_refln.scan_mode_backgdnon The rate of scanning a reflection in degrees per minute to measure the intensity._diffrn_refln.scan_rateicuB The time spent measuring each background in seconds._diffrn_refln.scan_time_backgdt The scan width in degrees of the scan mode defined by the code _diffrn_refln.scan_mode._diffrn_refln.scan_widthf The (sin theta)/lambda value in reciprocal angstroms for this reflection._diffrn_refln.sint_over_lambdaí The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to _diffrn_standard_refln.code in the DIFFRN_STANDARD_REFLN category._diffrn_refln.standard_code The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method._diffrn_refln.wavelengthff} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category._diffrn_refln.wavelength_id. The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities._diffrn_reflns.av_R_equivalentsLN O" Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections._diffrn_reflns.av_sigmaI_over_netIego^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_reflns.diffrn_idav€ The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h._diffrn_reflns.limit_h_max._€ The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h._diffrn_reflns.limit_h_minie€ The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k._diffrn_reflns.limit_k_max € The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k._diffrn_reflns.limit_k_minin€ The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l._diffrn_reflns.limit_l_maxec€ The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l._diffrn_reflns.limit_l_min Š The total number of measured intensities, excluding reflections that are classified as systematically absent._diffrn_reflns.numbers} A description of the process used to reduce the intensity data into structure-factor magnitudes._diffrn_reflns.reduction_processe Maximum theta angle in degrees for the measured diffraction intensities._diffrn_reflns.theta_maxatie Minimum theta angle in degrees for the measured diffraction intensities._diffrn_reflns.theta_minof ½" The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[1][1] ½" The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[1][2]f½" The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[1][3]m½" The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[2][1]½" The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[2][2] ½" The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[2][3]s½" The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[3][1] ½" The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[3][2]i½" The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category._diffrn_reflns.transf_matrix[3][3]ì The value of _diffrn_scale_group.code must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier._diffrn_scale_group.codeÕ The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale._diffrn_scale_group.I_netndd The current in milliamperes at which the radiation source was operated._diffrn_source.currentalL A description of special aspects of the radiation source used._diffrn_source.detailsll^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_source.diffrn_idSe_ The power in kilowatts at which the radiation source was operated._diffrn_source.powercE The dimensions of the source as viewed from the sample._diffrn_source.size8 The general class of the radiation source._diffrn_source.sourceran· The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources._diffrn_source.targetA The make, model or name of the source of radiation._diffrn_source.typea The voltage in kilovolts at which the radiation source was operated._diffrn_source.voltage T The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln.index_h, _diffrn_standard_refln.index_k and _diffrn_standard_refln.index_l. This is the same code as the _diffrn_refln.standard_code in the DIFFRN_REFLN list._diffrn_standard_refln.codea^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_standard_refln.diffrn_idyiq Miller index h of a standard reflection used in the diffraction measurement process._diffrn_standard_refln.index_hkq Miller index k of a standard reflection used in the diffraction measurement process._diffrn_standard_refln.index_ksq Miller index l of a standard reflection used in the diffraction measurement process._diffrn_standard_refln.index_lt^ This data item is a pointer to _diffrn.id in the DIFFRN category._diffrn_standards.diffrn_idkgdâ The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones._diffrn_standards.decay_%N} The number of reflection intensities between the measurement of standard reflection intensities._diffrn_standards.interval_countityl The time in minutes between the measurement of standard reflection intensities._diffrn_standards.interval_timeoƒ The number of unique standard reflections used during the measurement of the diffraction intensities._diffrn_standards.numberi© The standard uncertainty (estimated standard deviation) of the individual mean standard scales applied to the intensity data._diffrn_standards.scale_sigmavd= A description of special aspects of the entity._entity.details4 Formula mass in daltons of the entity._entity.formula_weight Ò The value of _entity.id must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier._entity.idª The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category._entity.src_method’ Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category._entity.typemiO This data item is a pointer to _entity.id in the ENTITY category._entity_keywords.entity_idefl. Keywords describing this entity._entity_keywords.textid This data item is a pointer to _chem_link.id in the CHEM_LINK category._entity_link.link_idu A description of special aspects of a link between chemical components in the structure._entity_link.detailsÀ The entity ID of the first of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category._entity_link.entity_id_1Á The entity ID of the second of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category._entity_link.entity_id_2 thð For a polymer entity, the sequence number in the first of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._entity_link.entity_seq_num_1[1]ñ For a polymer entity, the sequence number in the second of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._entity_link.entity_seq_num_2ntO This data item is a pointer to _entity.id in the ENTITY category._entity_name_com.entity_ides + A common name for the entity._entity_name_com.nameO This data item is a pointer to _entity.id in the ENTITY category._entity_name_sys.entity_idFRN1 The systematic name for the entity._entity_name_sys.namernL The system used to generate the systematic name of the entity._entity_name_sys.systemlO This data item is a pointer to _entity.id in the ENTITY category._entity_poly.entity_idory¸ A flag to indicate whether the polymer contains at least one monomer unit with chirality different from that specified in _entity_poly.type._entity_poly.nstd_chiralityE² A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by _entity_poly.type._entity_poly.nstd_linkage ‚ A flag to indicate whether the polymer contains at least one monomer that is not considered standard._entity_poly.nstd_monomer 4 The number of monomers in the polymer._entity_poly.number_of_monomerse& The type of the polymer._entity_poly.typehC A description of special aspects of the polymer type._entity_poly.type_detailsO This data item is a pointer to _entity.id in the ENTITY category._entity_poly_seq.entity_iddif… A flag to indicate whether this monomer in the polymer is heterogeneous in sequence. This would be rare._entity_poly_seq.heterod This data item is a pointer to _chem_comp.id in the CHEM_COMP category._entity_poly_seq.mon_idu The value of _entity_poly_seq.num must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number and that the sequence numbers must progress in increasing numerical order._entity_poly_seq.numtO This data item is a pointer to _entity.id in the ENTITY category._entity_src_gen.entity_idf$ The common name of the natural organism from which the gene was obtained._entity_src_gen.gene_src_common_namew A description of special aspects of the natural organism from which the gene was obtained._entity_src_gen.gene_src_details ` The genus of the natural organism from which the gene was obtained._entity_src_gen.gene_src_genusb The species of the natural organism from which the gene was obtained._entity_src_gen.gene_src_species an The strain of the natural organism from which the gene was obtained, if relevant._entity_src_gen.gene_src_strain sta The tissue of the natural organism from which the gene was obtained._entity_src_gen.gene_src_tissue}( The subcellular fraction of the tissue of the natural organism from which the gene was obtained._entity_src_gen.gene_src_tissue_fraction r$ The common name of the organism that served as host for the production of the entity._entity_src_gen.host_org_common_name hƒ A description of special aspects of the organism that served as host for the production of the entity._entity_src_gen.host_org_detailsel The genus of the organism that served as host for the production of the entity._entity_src_gen.host_org_genus rn The species of the organism that served as host for the production of the entity._entity_src_gen.host_org_speciestom The strain of the organism that served as host for the production of the entity._entity_src_gen.host_org_strain{ A description of special aspects of the plasmid that produced the entity in the host organism._entity_src_gen.plasmid_detailsorc The name of the plasmid that produced the entity in the host organism._entity_src_gen.plasmid_name ` The common name of the organism from which the entity was isolated._entity_src_nat.common_nameaq A description of special aspects of the organism from which the entity was isolated._entity_src_nat.detailsO This data item is a pointer to _entity.id in the ENTITY category._entity_src_nat.entity_idK The genus of the organism from which the entity was isolated._entity_src_nat.genusM The species of the organism from which the entity was isolated._entity_src_nat.speciesL The strain of the organism from which the entity was isolated._entity_src_nat.strain L The tissue of the organism from which the entity was isolated._entity_src_nat.tissuevdw The subcellular fraction of the tissue of the organism from which the entity was isolated._entity_src_nat.tissue_fractionrm© The value of _entry.id identifies the data block. Note that this item need not be a number; it can be any unique identifier._entry.idcaM This data item is a pointer to _entry.id in the ENTRY category._entry_link.entry_idfors The value of _entry_link.id identifies a data block related to the current data block._entry_link.idcte A description of the relationship between the data blocks identified by _entry_link.id and _entry_link.entry_id._entry_link.details½ The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength._exptl.absorpt_coefficient_muLYã The maximum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*._exptl.absorpt_correction_T_maxtyã The minimum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*._exptl.absorpt_correction_T_mink.² The absorption correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available._exptl.absorpt_correction_type° Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques._exptl.absorpt_process_detailsy_M This data item is a pointer to _entry.id in the ENTRY category._exptl.entry_idb The total number of crystals used in the measurement of intensities._exptl.crystals_number™ Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal.preparation._exptl.detailsr0 The method used in the experiment._exptl.methodentJ A description of special aspects of the experimental method._exptl.method_detailsn( The colour of the crystal._exptl_crystal.colour Th  Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre)._exptl_crystal.density_diffrne E% The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497._exptl_crystal.density_MatthewsE The method used to measure _exptl_crystal.density_meas._exptl_crystal.density_methodÎ" Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the molecule_exptl_crystal.density_percent_sol« A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces._exptl_crystal.descriptions wð The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cell_exptl_crystal.F_000à The value of _exptl_crystal.id must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier._exptl_crystal.id A Š Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements._exptl_crystal.preparation¸ The maximum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment._exptl_crystal.size_maxr· The medial dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment._exptl_crystal.size_midf ¸ The minimum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment._exptl_crystal.size_ming× The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment._exptl_crystal.size_radA l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category._exptl_crystal_face.crystal_id— The chi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist._exptl_crystal_face.diffr_chi™ The kappa diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist._exptl_crystal_face.diffr_kappa— The phi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist._exptl_crystal_face.diffr_phi— The psi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist._exptl_crystal_face.diffr_psix Miller index h of the crystal face associated with the value _exptl_crystal_face.perp_dist._exptl_crystal_face.index_hcx Miller index k of the crystal face associated with the value _exptl_crystal_face.perp_dist._exptl_crystal_face.index_k x Miller index l of the crystal face associated with the value _exptl_crystal_face.perp_dist._exptl_crystal_face.index_l_~ The perpendicular distance in millimetres from the face to the centre of rotation of the crystal._exptl_crystal_face.perp_distnD The physical apparatus in which the crystal was grown._exptl_crystal_grow.apparatussuea The nature of the gas or gas mixture in which the crystal was grown._exptl_crystal_grow.atmosphereel This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category._exptl_crystal_grow.crystal_iddeE A description of special aspects of the crystal growth._exptl_crystal_grow.details3 The method used to grow the crystals._exptl_crystal_grow.method_enh A literature reference that describes the method used to grow the crystals._exptl_crystal_grow.method_refel* The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in _exptl_crystal_grow.details._exptl_crystal_grow.pH` The ambient pressure in kilopascals at which the crystal was grown._exptl_crystal_grow.pressureu The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.pressure._exptl_crystal_grow.pressure_esd _ A description of the protocol used for seeding the crystal growth._exptl_crystal_grow.seedingsmi A literature reference that describes the protocol used to seed the crystal._exptl_crystal_grow.seeding_refc The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in _exptl_crystal_grow.details._exptl_crystal_grow.temp k A description of special aspects of temperature control during crystal growth._exptl_crystal_grow.temp_details q The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.temp._exptl_crystal_grow.temp_esdremu The approximate time that the crystal took to grow to the size used for data collection._exptl_crystal_grow.time : The concentration of the solution component._exptl_crystal_grow_comp.conc ­ A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH._exptl_crystal_grow_comp.details del# This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category._exptl_crystal_grow_comp.crystal_idtõ The value of _exptl_crystal_grow_comp.id must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier._exptl_crystal_grow_comp.id> A common name for the component of the solution._exptl_crystal_grow_comp.nameoj An identifier for the solution to which the given solution component belongs._exptl_crystal_grow_comp.sol_idar 3 The volume of the solution component._exptl_crystal_grow_comp.volume M This data item is a pointer to _entry.id in the ENTRY category._geom.entry_idc¢ A description of geometry not covered by the existing data names in the GEOM categories, such as least-squares planes._geom.details Î The identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_angle.atom_site_id_1à$ An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_angle.atom_site_label_alt_id_1á% An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_angle.atom_site_label_atom_id_1 [á% An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_angle.atom_site_label_comp_id_1t à$ An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_angle.atom_site_label_seq_id_1á% An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_angle.atom_site_label_asym_id_1  The identifier of the second of the three atom sites that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_angle.atom_site_id_2 á$ An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_angle.atom_site_label_alt_id_2â% An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_angle.atom_site_label_atom_id_2dâ% An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_angle.atom_site_label_comp_id_2rá$ An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_angle.atom_site_label_seq_id_2tomâ% An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_angle.atom_site_label_asym_id_2 Î The identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_angle.atom_site_id_3à$ An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_angle.atom_site_label_alt_id_3á% An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_angle.atom_site_label_atom_id_3n.á% An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_angle.atom_site_label_comp_id_3_Cà$ An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_angle.atom_site_label_seq_id_3á% An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_angle.atom_site_label_asym_id_3heà$ An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_angle.atom_site_auth_asym_id_1à$ An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_angle.atom_site_auth_atom_id_1à$ An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_angle.atom_site_auth_comp_id_1ß# An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_angle.atom_site_auth_seq_id_1 á$ An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_angle.atom_site_auth_atom_id_2stiá$ An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_angle.atom_site_auth_asym_id_2 á$ An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_angle.atom_site_auth_comp_id_2hisà# An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_angle.atom_site_auth_seq_id_2eà$ An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_angle.atom_site_auth_atom_id_3à$ An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_angle.atom_site_auth_asym_id_3à$ An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_angle.atom_site_auth_comp_id_3ß# An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_angle.atom_site_auth_seq_id_3ta– This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles._geom_angle.publ_flag j The symmetry code of the first of the three atom sites that define the angle._geom_angle.site_symmetry_1itek The symmetry code of the second of the three atom sites that define the angle._geom_angle.site_symmetry_2egj The symmetry code of the third of the three atom sites that define the angle._geom_angle.site_symmetry_3 de® Angle in degrees defined by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and _geom_angle.atom_site_id_3._geom_angle.valueaj The standard uncertainty (estimated standard deviation) of _geom_angle.value._geom_angle.value_esdmË The identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_bond.atom_site_id_1Ý# An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_bond.atom_site_label_alt_id_1Þ$ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_bond.atom_site_label_atom_id_1omÞ$ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_bond.atom_site_label_comp_id_1thÝ# An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_bond.atom_site_label_seq_id_1Þ$ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_bond.atom_site_label_asym_id_1 Ì The identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_bond.atom_site_id_2ecoÞ# An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_bond.atom_site_label_alt_id_2he ß$ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_bond.atom_site_label_atom_id_2rß$ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_bond.atom_site_label_comp_id_2 Þ# An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_bond.atom_site_label_seq_id_2om ß$ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_bond.atom_site_label_asym_id_2aÝ# An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_bond.atom_site_auth_atom_id_1Ý# An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_bond.atom_site_auth_asym_id_1Ý# An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_bond.atom_site_auth_comp_id_1Ü" An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_bond.atom_site_auth_seq_id_1f Þ# An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_bond.atom_site_auth_atom_id_2of Þ# An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_bond.atom_site_auth_asym_id_2of Þ# An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_bond.atom_site_auth_comp_id_2of Ý" An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_bond.atom_site_auth_seq_id_2i< The intramolecular bond distance in angstroms._geom_bond.dist h The standard uncertainty (estimated standard deviation) of _geom_bond.dist._geom_bond.dist_esdm´ This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances._geom_bond.publ_flagg The symmetry code of the first of the two atom sites that define the bond._geom_bond.site_symmetry_1 thh The symmetry code of the second of the two atom sites that define the bond._geom_bond.site_symmetry_2 Î The identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_contact.atom_site_id_1m_à& An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_contact.atom_site_label_alt_id_1 iá' An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_contact.atom_site_label_atom_id_1á' An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_contact.atom_site_label_comp_id_1à& An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_contact.atom_site_label_seq_id_1 á' An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_contact.atom_site_label_asym_id_1Ï The identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_contact.atom_site_id_2iá& An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_contact.atom_site_label_alt_id_2iâ' An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_contact.atom_site_label_atom_id_2atoâ' An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_contact.atom_site_label_comp_id_2hatá& An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_contact.atom_site_label_seq_id_2 â' An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_contact.atom_site_label_asym_id_2 à& An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_contact.atom_site_auth_atom_id_1fià& An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_contact.atom_site_auth_asym_id_1ndà& An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_contact.atom_site_auth_comp_id_1 dß% An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_contact.atom_site_auth_seq_id_1á& An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_contact.atom_site_auth_atom_id_2 á& An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_contact.atom_site_auth_asym_id_2má& An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_contact.atom_site_auth_comp_id_2 à% An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_contact.atom_site_auth_seq_id_2poi< The interatomic contact distance in angstroms._geom_contact.distitk The standard uncertainty (estimated standard deviation) of _geom_contact.dist._geom_contact.dist_esd º This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances._geom_contact.publ_flages j The symmetry code of the first of the two atom sites that define the contact._geom_contact.site_symmetry_1yk The symmetry code of the second of the two atom sites that define the contact._geom_contact.site_symmetry_2~ The angle in degrees defined by the donor-, hydrogen- and acceptor-atom sites in a hydrogen bond._geom_hbond.angle_DHAn The standard uncertainty (estimated standard deviation) of _geom_hbond.angle_DHA._geom_hbond.angle_DHA_esdmÌ The identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_hbond.atom_site_id_A Þ$ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_hbond.atom_site_label_alt_id_A ß% An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_hbond.atom_site_label_asym_id_Aß% An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_hbond.atom_site_label_atom_id_Aß% An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_hbond.atom_site_label_comp_id_AÞ$ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_hbond.atom_site_label_seq_id_A É The identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_hbond.atom_site_id_DMÛ$ An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_hbond.atom_site_label_alt_id_D Ü% An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_hbond.atom_site_label_asym_id_De Ü% An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_hbond.atom_site_label_atom_id_Dn tÜ% An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_hbond.atom_site_label_comp_id_Dd iÛ$ An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_hbond.atom_site_label_seq_id_D_Ì The identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_hbond.atom_site_id_HoiÞ$ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_hbond.atom_site_label_alt_id_Hsiß% An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_hbond.atom_site_label_asym_id_Hß% An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_hbond.atom_site_label_atom_id_Hß% An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_hbond.atom_site_label_comp_id_HÞ$ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_hbond.atom_site_label_seq_id_Hm Þ$ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_hbond.atom_site_auth_asym_id_AatÞ$ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_hbond.atom_site_auth_atom_id_AisÞ$ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_hbond.atom_site_auth_comp_id_A Ý# An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_hbond.atom_site_auth_seq_id_AÛ$ An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_hbond.atom_site_auth_asym_id_D Û$ An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_hbond.atom_site_auth_atom_id_DtÛ$ An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_hbond.atom_site_auth_comp_id_D Ú# An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_hbond.atom_site_auth_seq_id_D Þ$ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_hbond.atom_site_auth_asym_id_HÞ$ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_hbond.atom_site_auth_atom_id_HlaÞ$ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_hbond.atom_site_auth_comp_id_HetÝ# An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_hbond.atom_site_auth_seq_id_Hu The distance in angstroms between the donor- and acceptor-atom sites in a hydrogen bond._geom_hbond.dist_DAy The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DA._geom_hbond.dist_DA_esdu The distance in angstroms between the donor- and hydrogen-atom sites in a hydrogen bond._geom_hbond.dist_DHy The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DH._geom_hbond.dist_DH_esdy The distance in angstroms between the hydrogen- and acceptor- atom sites in a hydrogen bond._geom_hbond.dist_HAy The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_HA._geom_hbond.dist_HA_esdÉ This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry._geom_hbond.publ_flag h The symmetry code of the acceptor-atom site that defines the hydrogen bond._geom_hbond.site_symmetry_Aie The symmetry code of the donor-atom site that defines the hydrogen bond._geom_hbond.site_symmetry_Dh The symmetry code of the hydrogen-atom site that defines the hydrogen bond._geom_hbond.site_symmetry_H Õ The identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_torsion.atom_site_id_1theç& An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_torsion.atom_site_label_alt_id_1 è' An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_torsion.atom_site_label_atom_id_1 è' An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_torsion.atom_site_label_comp_id_1sç& An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_torsion.atom_site_label_seq_id_1r tè' An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_torsion.atom_site_label_asym_id_1eÖ The identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_torsion.atom_site_id_2atè& An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_torsion.atom_site_label_alt_id_2 é' An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_torsion.atom_site_label_atom_id_2é' An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_torsion.atom_site_label_comp_id_2è& An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_torsion.atom_site_label_seq_id_2omé' An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_torsion.atom_site_label_asym_id_2Õ The identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_torsion.atom_site_id_3._gç& An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_torsion.atom_site_label_alt_id_3.atè' An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_torsion.atom_site_label_atom_id_3hè' An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_torsion.atom_site_label_comp_id_3ç& An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_torsion.atom_site_label_seq_id_3 è' An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_torsion.atom_site_label_asym_id_3aÖ The identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category._geom_torsion.atom_site_id_4 è& An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._geom_torsion.atom_site_label_alt_id_4idé' An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._geom_torsion.atom_site_label_atom_id_4é' An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._geom_torsion.atom_site_label_comp_id_4è& An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._geom_torsion.atom_site_label_seq_id_4 té' An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._geom_torsion.atom_site_label_asym_id_4ç& An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_torsion.atom_site_auth_atom_id_1- aç& An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_torsion.atom_site_auth_asym_id_1ms ç& An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_torsion.atom_site_auth_comp_id_1 Thæ% An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_torsion.atom_site_auth_seq_id_1hè& An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_torsion.atom_site_auth_atom_id_2thè& An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_torsion.atom_site_auth_asym_id_2 è& An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_torsion.atom_site_auth_comp_id_2goç% An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_torsion.atom_site_auth_seq_id_2ç& An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_torsion.atom_site_auth_atom_id_3E cç& An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_torsion.atom_site_auth_asym_id_3 caç& An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_torsion.atom_site_auth_comp_id_3E cæ% An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_torsion.atom_site_auth_seq_id_3_è& An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._geom_torsion.atom_site_auth_atom_id_4atè& An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._geom_torsion.atom_site_auth_asym_id_4.aè& An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._geom_torsion.atom_site_auth_comp_id_4.aç% An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._geom_torsion.atom_site_auth_seq_id_4µ This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles._geom_torsion.publ_flagq The symmetry code of the first of the four atom sites that define the torsion angle._geom_torsion.site_symmetry_1her The symmetry code of the second of the four atom sites that define the torsion angle._geom_torsion.site_symmetry_2 q The symmetry code of the third of the four atom sites that define the torsion angle._geom_torsion.site_symmetry_3e r The symmetry code of the fourth of the four atom sites that define the torsion angle._geom_torsion.site_symmetry_4l8 The value of the torsion angle in degrees._geom_torsion.valuetl The standard uncertainty (estimated standard deviation) of _geom_torsion.value._geom_torsion.value_esd M This data item is a pointer to _entry.id in the ENTRY category._journal.entry_idtiB Journal data items are defined by the journal staff._journal.coden_ASTM B Journal data items are defined by the journal staff._journal.coden_CambridgeeoB Journal data items are defined by the journal staff._journal.coeditor_addresseB Journal data items are defined by the journal staff._journal.coeditor_codeB Journal data items are defined by the journal staff._journal.coeditor_emailbelB Journal data items are defined by the journal staff._journal.coeditor_faxaB Journal data items are defined by the journal staff._journal.coeditor_nameB Journal data items are defined by the journal staff._journal.coeditor_notesB Journal data items are defined by the journal staff._journal.coeditor_phonetorB Journal data items are defined by the journal staff._journal.data_validation_numbergorB Journal data items are defined by the journal staff._journal.date_acceptedB Journal data items are defined by the journal staff._journal.date_from_coeditorer B Journal data items are defined by the journal staff._journal.date_to_coeditordB Journal data items are defined by the journal staff._journal.date_printers_final B Journal data items are defined by the journal staff._journal.date_printers_first B Journal data items are defined by the journal staff._journal.date_proofs_inoptB Journal data items are defined by the journal staff._journal.date_proofs_out B Journal data items are defined by the journal staff._journal.date_recd_copyrightryB Journal data items are defined by the journal staff._journal.date_recd_electronichB Journal data items are defined by the journal staff._journal.date_recd_hard_copyr B Journal data items are defined by the journal staff._journal.issueB Journal data items are defined by the journal staff._journal.language B Journal data items are defined by the journal staff._journal.name_fullB Journal data items are defined by the journal staff._journal.page_firstl_aB Journal data items are defined by the journal staff._journal.page_lastB Journal data items are defined by the journal staff._journal.paper_categoryautB Journal data items are defined by the journal staff._journal.suppl_publ_numberB Journal data items are defined by the journal staff._journal.suppl_publ_pages B Journal data items are defined by the journal staff._journal.techeditor_address B Journal data items are defined by the journal staff._journal.techeditor_codetiB Journal data items are defined by the journal staff._journal.techeditor_emailTB Journal data items are defined by the journal staff._journal.techeditor_faxtorB Journal data items are defined by the journal staff._journal.techeditor_nameouB Journal data items are defined by the journal staff._journal.techeditor_notestB Journal data items are defined by the journal staff._journal.techeditor_phonehB Journal data items are defined by the journal staff._journal.volume B Journal data items are defined by the journal staff._journal.yeartH Journal index data items are defined by the journal staff._journal_index.subtermH Journal index data items are defined by the journal staff._journal_index.termeH Journal index data items are defined by the journal staff._journal_index.type ] A listing of the method or methods used to phase this structure._phasing.methodH A description of special aspects of the averaging process._phasing_averaging.detailsa M This data item is a pointer to _entry.id in the ENTRY category._phasing_averaging.entry_id­ A description of the phase-averaging phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the phase-averaging program._phasing_averaging.methodteJ A description of special aspects of the isomorphous phasing._phasing_isomorphous.details M This data item is a pointer to _entry.id in the ENTRY category._phasing_isomorphous.entry_id ¼ A description of the isomorphous-phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the isomorphous phasing program._phasing_isomorphous.method G Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g. a mutant that crystallizes in the same space group as the wild-type protein.)_phasing_isomorphous.parent B A description of special aspects of the MAD phasing._phasing_MAD.detailsy.M This data item is a pointer to _entry.id in the ENTRY category._phasing_MAD.entry_idfo A description of the MAD phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MAD phasing program._phasing_MAD.methodr This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category._phasing_MAD_clust.expt_id" The value of _phasing_MAD_clust.id must, together with _phasing_MAD_clust.expt_id, uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier._phasing_MAD_clust.idaC The number of data sets in this cluster of data sets._phasing_MAD_clust.number_setr! The difference between two independent determinations of _phasing_MAD_expt.delta_phi._phasing_MAD_expt.delta_delta_phicý The phase difference between F~t~(h), the structure factor due to normal scattering from all atoms, and F~a~(h), the structure factor due to normal scattering from only the anomalous scatterers._phasing_MAD_expt.delta_phit! The standard uncertainty (estimated standard deviation) of _phasing_MAD_expt.delta_phi._phasing_MAD_expt.delta_phi_sigma Th The value of _phasing_MAD_expt.id must uniquely identify each record in the PHASING_MAD_EXPT list._phasing_MAD_expt.id ' The mean figure of merit._phasing_MAD_expt.mean_fomta M The number of clusters of data sets in this phasing experiment._phasing_MAD_expt.number_cluste Definition..._phasing_MAD_expt.R_normal_all $ Definition..._phasing_MAD_expt.R_normal_anom_scatmÈ The lowest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the highest resolution._phasing_MAD_ratio.d_res_highrnaÈ The highest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the lowest resolution._phasing_MAD_ratio.d_res_lowr This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category._phasing_MAD_ratio.expt_idt This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category._phasing_MAD_ratio.clust_idrk The root-mean-square Bijvoet difference at one wavelength for all reflections._phasing_MAD_ratio.ratio_one_wl' The root-mean-square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data and thus serves as an estimate of the noise in the anomalous signals._phasing_MAD_ratio.ratio_one_wl_centricn| The root-mean-square dispersive Bijvoet difference between two wavelengths for all reflections._phasing_MAD_ratio.ratio_two_wldx This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category._phasing_MAD_ratio.wavelength_1x This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category._phasing_MAD_ratio.wavelength_2rt This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category._phasing_MAD_set.clust_id³ The lowest value for the interplanar spacings for the reflection data used for this set of data. This is called the highest resolution._phasing_MAD_set.d_res_high i³ The highest value for the interplanar spacings for the reflection data used for this set of data. This is called the lowest resolution._phasing_MAD_set.d_res_lowhe r This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category._phasing_MAD_set.expt_id f The f'' component of the anomalous scattering factor for this wavelength._phasing_MAD_set.f_double_primeby e The f' component of the anomalous scattering factor for this wavelength._phasing_MAD_set.f_primeitoh This data item is a pointer to _phasing_set.id in the PHASING_SET category._phasing_MAD_set.set_id A The wavelength at which this data set was measured._phasing_MAD_set.wavelengthL# A descriptor for this wavelength in this cluster of data sets._phasing_MAD_set.wavelength_detailsse A description of special aspects of the isomorphous-replacement phasing._phasing_MIR.detailstafà The lowest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the highest resolution._phasing_MIR.d_res_highà The highest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the lowest resolution._phasing_MIR.d_res_low inM This data item is a pointer to _entry.id in the ENTRY category._phasing_MIR.entry_idtaž The mean value of the figure of merit m for all reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR.FOMpt§ The mean value of the figure of merit m for the acentric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR.FOM_acentric¦ The mean value of the figure of merit m for the centric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR.FOM_centricth  A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MIR phasing program._phasing_MIR.method L The total number of reflections phased in the native data set._phasing_MIR.reflnsd^ The number of acentric reflections phased in the native data set._phasing_MIR.reflns_acentric.d] The number of centric reflections phased in the native data set._phasing_MIR.reflns_centricf Criterion used to limit the reflections used in the phasing calculations._phasing_MIR.reflns_criterionm² The lowest value for the interplanar spacings for the reflection data used for this derivative. This is called the highest resolution._phasing_MIR_der.d_res_highlog³ The highest value for the interplanar spacings for the reflection data used for this derivative. This is called the lowest resolution._phasing_MIR_der.d_res_low_idË The data set that was treated as the derivative in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category._phasing_MIR_der.der_set_idbe A description of special aspects of this derivative, its data, its solution or its use in phasing._phasing_MIR_der.detailssä The value of _phasing_MIR_der.id must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier._phasing_MIR_der.idrÇ The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category._phasing_MIR_der.native_set_id Th@ The number of heavy-atom sites in this derivative._phasing_MIR_der.number_of_sites’ The mean phasing power P for acentric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of this derivative Fph~calc~ = the calculated structure-factor amplitude of this derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections_phasing_MIR_der.power_acentric  The mean phasing power P for centric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections_phasing_MIR_der.power_centricwavZ" Residual factor R~cullis,acen~ for acentric reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for acentric reflections, which is how it is used in this data item. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis,acen~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38._phasing_MIR_der.R_cullis_acentric# Residual factor R~cullis,ano~ for anomalous reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for anomalous reflections, which is how it is used in this data item. This is tabulated for acentric terms. A value less than 1.0 means there is some contribution to the phasing from the anomalous data. sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| R~cullis,ano~ = ------------------------------------------------ sum|Fph+~obs~ - Fph-~obs~| Fph+~obs~ = the observed positive Friedel structure-factor amplitude for the derivative Fph-~obs~ = the observed negative Friedel structure-factor amplitude for the derivative Fh+~calc~ = the calculated positive Friedel structure-factor amplitude from the heavy-atom model Fh-~calc~ = the calculated negative Friedel structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. _phasing_MIR_der.R_cullis_anomalousfV! Residual factor R~cullis~ for centric reflections for this derivative. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38._phasing_MIR_der.R_cullis_centric-d The number of acentric reflections used in phasing for this derivative._phasing_MIR_der.reflns_acentrice! The number of anomalous reflections used in phasing for this derivative._phasing_MIR_der.reflns_anomalous oc The number of centric reflections used in phasing for this derivative._phasing_MIR_der.reflns_centric e Criteria used to limit the reflections used in the phasing calculations._phasing_MIR_der.reflns_criterianglp This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category._phasing_MIR_der_refln.der_idf tl The calculated value of the structure factor for this derivative, in electrons._phasing_MIR_der_refln.F_calc r The calculated value of the structure factor for this derivative, in arbitrary units._phasing_MIR_der_refln.F_calc_au j The measured value of the structure factor for this derivative, in electrons._phasing_MIR_der_refln.F_measnp The measured value of the structure factor for this derivative, in arbitrary units._phasing_MIR_der_refln.F_meas_au„# The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas, in electrons._phasing_MIR_der_refln.F_meas_sigma & The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas_au, in arbitrary units._phasing_MIR_der_refln.F_meas_sigma_aus· The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the calculated phase from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143._phasing_MIR_der_refln.HL_A_iso. · The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143._phasing_MIR_der_refln.HL_B_isoct› The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143._phasing_MIR_der_refln.HL_C_iso ª The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143._phasing_MIR_der_refln.HL_D_isoed E Miller index h for this reflection for this derivative._phasing_MIR_der_refln.index_h E Miller index k for this reflection for this derivative._phasing_MIR_der_refln.index_krE Miller index l for this reflection for this derivative._phasing_MIR_der_refln.index_l ! The calculated value of the structure-factor phase based on the heavy-atom model for this derivative in degrees._phasing_MIR_der_refln.phase_calcefh This data item is a pointer to _phasing_set.id in the PHASING_SET category._phasing_MIR_der_refln.set_idlec¼! The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution._phasing_MIR_der_shell.d_res_highc "» The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution._phasing_MIR_der_shell.d_res_low p This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category._phasing_MIR_der_shell.der_id  The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi._phasing_MIR_der_shell.fomem The mean heavy-atom amplitude for reflections for this derivative in this shell._phasing_MIR_der_shell.ha_ampl Á The mean lack-of-closure error loc for reflections for this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections_phasing_MIR_der_shell.locpl The mean of the phase values for reflections for this derivative in this shell._phasing_MIR_der_shell.phase• The mean phasing power P for reflections for this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections_phasing_MIR_der_shell.powertedd Residual factor R~cullis~ for centric reflections for this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38._phasing_MIR_der_shell.R_cullisc¶ Residual factor R~kraut~ for general reflections for this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424._phasing_MIR_der_shell.R_kraut6 The number of reflections in this shell._phasing_MIR_der_shell.reflns ¶& This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster._phasing_MIR_der_site.atom_type_symbolj Isotropic displacement parameter for this heavy-atom site in this derivative._phasing_MIR_der_site.B_iso~obt The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.B_iso._phasing_MIR_der_site.B_iso_esd # The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._phasing_MIR_der_site.Cartn_xv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_x._phasing_MIR_der_site.Cartn_x_esd # The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._phasing_MIR_der_site.Cartn_yv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_y._phasing_MIR_der_site.Cartn_y_esdi# The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes._phasing_MIR_der_site.Cartn_zv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_z._phasing_MIR_der_site.Cartn_z_esd p This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category._phasing_MIR_der_site.der_idF A description of special aspects of the derivative site._phasing_MIR_der_site.details ‡ The x coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_a._phasing_MIR_der_site.fract_xv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_x._phasing_MIR_der_site.fract_x_esdh‡ The y coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_b._phasing_MIR_der_site.fract_yv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_y._phasing_MIR_der_site.fract_y_esdr‡ The z coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_c._phasing_MIR_der_site.fract_zv! The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_z._phasing_MIR_der_site.fract_z_esdl¶ The value of _phasing_MIR_der_site.id must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier._phasing_MIR_der_site.id   The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site._phasing_MIR_der_site.occupancyÐ$ The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale._phasing_MIR_der_site.occupancy_anom}' The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_anom._phasing_MIR_der_site.occupancy_anom_suÕ# The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale._phasing_MIR_der_site.occupancy_iso|& The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_iso._phasing_MIR_der_site.occupancy_iso_sue Ï The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low._phasing_MIR_shell.d_res_highÏ The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low._phasing_MIR_shell.d_res_lowr’ The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR_shell.FOM“ The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR_shell.FOM_acentricov’ The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._phasing_MIR_shell.FOM_centricž The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections_phasing_MIR_shell.locM The mean of the phase values for all reflections in this shell._phasing_MIR_shell.mean_phaseThr The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections_phasing_MIR_shell.power dB Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. _phasing_MIR_shell.R_cullis ” Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. _phasing_MIR_shell.R_kraut (6 The number of reflections in this shell._phasing_MIR_shell.reflnsd?" The number of acentric reflections in this shell._phasing_MIR_shell.reflns_acentric @# The number of anomalous reflections in this shell._phasing_MIR_shell.reflns_anomalousa>! The number of centric reflections in this shell._phasing_MIR_shell.reflns_centrichA Unit-cell angle alpha for this data set in degrees._phasing_set.cell_angle_alphag_@ Unit-cell angle beta for this data set in degrees._phasing_set.cell_angle_betaA Unit-cell angle gamma for this data set in degrees._phasing_set.cell_angle_gammaTh@ Unit-cell length a for this data set in angstroms._phasing_set.cell_length_af @ Unit-cell length b for this data set in angstroms._phasing_set.cell_length_bte@ Unit-cell length c for this data set in angstroms._phasing_set.cell_length_cdr¯ The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these._phasing_set.detector_specificcer: The general class of the radiation detector._phasing_set.detector_typeÜ The value of _phasing_set.id must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier._phasing_set.ide& The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources._phasing_set.radiation_source_specifics`! The mean wavelength of the radiation used to measure this data set._phasing_set.radiation_wavelengthexc[ The temperature in kelvins at which the data set was measured._phasing_set.temph This data item is a pointer to _phasing_set.id in the PHASING_SET category._phasing_set_refln.set_idwilz The measured value of the structure factor for this reflection in this data set in electrons._phasing_set_refln.F_meas € The measured value of the structure factor for this reflection in this data set in arbitrary units._phasing_set_refln.F_meas_au The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas in electrons._phasing_set_refln.F_meas_sigmaupˆ" The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas_au in arbitrary units._phasing_set_refln.F_meas_sigma_aue A Miller index h of this reflection in this data set._phasing_set_refln.index_hoA Miller index k of this reflection in this data set._phasing_set_refln.index_kmA Miller index l of this reflection in this data set._phasing_set_refln.index_l_M This data item is a pointer to _entry.id in the ENTRY category._publ.entry_ids0 The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ.contact_author_name and _publ.contact_author_address._publ.contact_author¬ The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff._publ.contact_author_address* E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001._publ.contact_author_emailÄ Facsimile telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended._publ.contact_author_fax© The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff._publ.contact_author_name ó Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended._publ.contact_author_phone amM A letter submitted to the journal editor by the contact author._publ.contact_letteror · A description of the word-processor package and computer used to create the word-processed manuscript stored as _publ.manuscript_processed._publ.manuscript_creation, The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ.manuscript_creation._publ.manuscript_processedhe† The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text._publ.manuscript_text ø The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY the codes indicated for use with these journals should be used._publ.requested_categoryv The name of the co-editor whom the authors would like to handle the submitted manuscript._publ.requested_coeditor_name ` The name of the journal to which the manuscript is being submitted._publ.requested_journalFÅ The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_abstractuÍ The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_acknowledgementslÄ The comment section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_comment Ç The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_discussion ð The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. The _publ.section_exptl_prep, _publ.section_exptl_solution and _publ.section_exptl_refinement items are preferred for separating the chemical preparation, structure solution and refinement aspects of the description of the experiment._publ.section_experimentalIRÕ The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_exptl_prepÔ The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_exptl_refinementdaÒ The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_exptl_solutionthÌ The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_figure_captions É The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_introduction Ç The references section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_references Å The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_synopsiseÊ The table legends section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_table_legendss dº The title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_titlen tÊ The footnote to the title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed._publ.section_title_footnote ‰ The address of a publication author. If there is more than one author this is looped with _publ_author.name._publ_author.address s The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001._publ_author.emailindË A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease._publ_author.footnote The name of a publication author. If there are multiple authors this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials._publ_author.namee( A text section of a paper._publ_body.contentssA The functional role of the associated text section._publ_body.elements¤ Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section._publ_body.formatati3 Code identifying the section of text._publ_body.labele6 Title of the associated section of text._publ_body.title M This data item is a pointer to _entry.id in the ENTRY category._publ_manuscript_incl.entry_id š Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not._publ_manuscript_incl.extra_defnnt A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published._publ_manuscript_incl.extra_info 1 Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list._publ_manuscript_incl.extra_iteme i« The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[1][1]« The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[1][2]« The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[1][3]« The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[2][2]« The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[2][3]« The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure._refine.aniso_B[3][3]p The maximum isotropic displacement parameter (B value) found in the coordinate set._refine.B_iso_maxwith The mean isotropic displacement parameter (B value) for the coordinate set._refine.B_iso_meane p The minimum isotropic displacement parameter (B value) found in the coordinate set._refine.B_iso_mine mÓ" The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections included in the refinement_refine.correlation_coeff_Fo_to_Fc_co' The correlation coefficient between the observed and calculated structure factors for reflections not included in the refinement (free reflections). The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections not included in the refinement (free reflections)_refine.correlation_coeff_Fo_to_Fc_free a G Description of special aspects of the refinement process._refine.details k The maximum value of the electron density in the final difference Fourier map._refine.diff_density_maxoq The standard uncertainty (estimated standard deviation) of _refine.diff_density_max._refine.diff_density_max_esd_prk The minimum value of the electron density in the final difference Fourier map._refine.diff_density_mincq The standard uncertainty (estimated standard deviation) of _refine.diff_density_min._refine.diff_density_min_esd  The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels._refine.diff_density_rmsq The standard uncertainty (estimated standard deviation) of _refine.diff_density_rms._refine.diff_density_rms_esdes M This data item is a pointer to _entry.id in the ENTRY category._refine.entry_idted“ The nature of the absolute structure and how it was determined. For example, this may describe the Friedel pairs used._refine.ls_abs_structure_details Ç The measure of absolute structure (enantiomorph or polarity) as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [0.0:1.0] is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881._refine.ls_abs_structure_Flackis w" The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Flack._refine.ls_abs_structure_Flack_esde a The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [-1.0, 1.0] is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741._refine.ls_abs_structure_Rogersax# The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Rogers._refine.ls_abs_structure_Rogers_esda¿ The smallest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the highest resolution._refine.ls_d_res_high½ The largest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the lowest resolution._refine.ls_d_res_low • The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine.ls_extinction_expression and _refine.ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-47, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665._refine.ls_extinction_coefrs The standard uncertainty (estimated standard deviation) of _refine.ls_extinction_coef._refine.ls_extinction_coef_esd: A description of or reference to the extinction-correction equation used to apply the data item _refine.ls_extinction_coef. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors._refine.ls_extinction_expression ¨ A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine.details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665._refine.ls_extinction_methodì The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections_refine.ls_goodness_of_fit_all w" The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_all._refine.ls_goodness_of_fit_all_esd < The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see _reflns.observed_criterion) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_obs. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflections_refine.ls_goodness_of_fit_obsfrw" The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_obs._refine.ls_goodness_of_fit_obs_esdlueJ Treatment of hydrogen atoms in the least-squares refinement._refine.ls_hydrogen_treatmenttN Type of matrix used to accumulate the least-squares derivatives._refine.ls_matrix_type‡ The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.details._refine.ls_number_constraints} The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess._refine.ls_number_parameters1._˜ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low._refine.ls_number_reflns_allú The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion._refine.ls_number_reflns_obs 8 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine.ls_number_reflns_R_free 9 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine.ls_number_reflns_R_workµ The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A general description of refinement constraints may appear in _refine.details._refine.ls_number_restraints ZaŒ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits._refine.ls_percent_reflns_obstemA The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits._refine.ls_percent_reflns_R_freeTheí Residual factor R for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine.ls_R_factor_all  Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine.ls_R_factor_obs z Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine.ls_R_factor_R_freeÇ The estimated error in _refine.ls_R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details._refine.ls_R_factor_R_free_erroreu( Special aspects of the method used to estimated the error in _refine.ls_R_factor_R_free._refine.ls_R_factor_R_free_error_detailsquaL Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine.ls_R_factor_R_workes Residual factor R(Fsqd) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the squares of the observed and calculated structure-factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure-factor amplitudes F~calc~^2^ = squares of the calculated structure-factor amplitudes sum is taken over the specified reflections_refine.ls_R_Fsqd_factor_obsfl  Residual factor R(I) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the estimated reflection intensities. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum|I~obs~ - I~calc~| R(I) = --------------------- sum|I~obs~| I~obs~ = the net observed intensities I~calc~ = the net calculated intensities sum is taken over the specified reflections_refine.ls_R_I_factor_obs.B The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low to the number of crystallographically unique reflections that satisfy the same limits._refine.ls_redundancy_reflns_all o• The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits._refine.ls_redundancy_reflns_obs ) The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_all. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraints_refine.ls_restrained_S_allp The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see _reflns.observed_criterion) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_obs. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraints_refine.ls_restrained_S_obs ª The largest ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation)._refine.ls_shift_over_esd_maxlª The average ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation)._refine.ls_shift_over_esd_meanw Structure-factor coefficient |F|, F^2^ or I used in the least- squares refinement process._refine.ls_structure_factor_coefiú A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine.ls_weighting_scheme is specified as 'calc'._refine.ls_weighting_details è The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine.ls_weighting_details for a preferred approach)._refine.ls_weighting_schemenÁ Weighted residual factor wR for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine.ls_wR_factor_allmos Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine.ls_wR_factor_obsN Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine.ls_wR_factor_R_free O Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine.ls_wR_factor_R_workthJ The maximum value for occupancy found in the coordinate set._refine.occupancy_max J The minimum value for occupancy found in the coordinate set._refine.occupancy_minoò The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigma~B~)^2 gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma~B~)^2 = 8 ---------------------------------------------- sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^4} SUM_AS = (sigma_A)^2/Sigma^2 N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html_refine.overall_SU_BP~ü The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigma~X~)^2 gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N_a (sigma~X~)^2 = ----------------------------------------------------- 8 pi^2 sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^2} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-{sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of the diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html_refine.overall_SU_MLude™$ The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 --------- (R_value)^2 (D_min)^2 C^(-2/3) (N_o-N_p) N_a = number of atoms N_o = number of reflections included in refinement N_p = number of refined parameters R_value = conventional crystallographic R value D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html _refine.overall_SU_R_Cruickshank_DPI fa The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 ----- (R_free)^2 (D_min)^2 C^(-2/3) N_o N_a = number of atoms N_o = number of reflections included in refinement R_free = conventional free crystallographic R value calculated using reflections not included in refinement D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html_refine.overall_SU_R_freeë Average figure of merit of phases of reflections not included in the refinement. This value is derived from the likelihood function. FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255._refine.overall_FOM_free_R_set â Average figure of merit of phases of reflections included in the refinement. This value is derived from the likelihood function FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255._refine.overall_FOM_work_R_setJ Special aspects of the solvent model used during refinement._refine.solvent_model_detailsf¸ The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms. This is one of the two parameters (the other is _refine.solvent_model_param_ksol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268._refine.solvent_model_param_bsolÕ The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute. This is one of the two parameters (the other is _refine.solvent_model_param_bsol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268._refine.solvent_model_param_ksol suM This data item is a pointer to _entry.id in the ENTRY category._refine_analyze.entry_idect|- The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_coordinate_error_freeureg, The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_coordinate_error_obsgg& The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_d_res_low_free V% The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_d_res_low_obs Ñ$ The value of sigma~a~ used in constructing the Luzzati plot for the reflections treated as a test set during refinement. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_free_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_sigma_a_freefie5, Details of the estimation of sigma~a~ for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_sigma_a_free_details st»# The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_obs_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_sigma_a_obs ,+ Special aspects of the estimation of sigma~a~ for the reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._refine_analyze.Luzzati_sigma_a_obs_details _* The number of discretely disordered residues in the refined model._refine_analyze.number_disordered_residueserrc& The sum of the occupancies of the hydrogen atoms in the refined model._refine_analyze.occupancy_sum_hydrogen Noh* The sum of the occupancies of the non-hydrogen atoms in the refined model._refine_analyze.occupancy_sum_non_hydrogen6 The value of the high-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510._refine_analyze.RG_d_res_highi5 The value of the low-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510._refine_analyze.RG_d_res_low = Ú The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low for the free R set of reflections that were excluded from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510._refine_analyze.RG_freesil The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low and for those reflections included in the working set when a free R set of reflections is omitted from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510._refine_analyze.RG_workribý" The observed ratio of RGfree to RGwork. The expected RG ratio is the value that should be achievable at the end of a structure refinement when only random uncorrelated errors exist in the data and the model provided that the observations are properly weighted. When compared with the observed RG ratio it may indicate that a structure has not reached convergence or a model has been over-refined with no corresponding improvement in the model. In an unrestrained refinement, the ratio of RGfree to RGwork with only random uncorrelated errors at convergence depends only on the number of reflections and the number of parameters according to sqrt[(f + m) / (f - m) ] where f = the number of included structure amplitudes and target distances, and m = the number of parameters being refined. In the restrained case, RGfree is calculated from a random selection of residuals including both structure amplitudes and restraints. When restraints are included in the refinement, the RG ratio requires a term for the contribution to the minimized residual at convergence, D~restr~, due to those restraints: D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] where r is the number of geometrical, displacement-parameter and other restraints H is the (m,m) normal matrix given by A^t.W.A W is the (n,n) symmetric weight matrix of the included observations A is the least-squares design matrix of derivatives of order (n,m) a_i is the ith row of A Then the expected RGratio becomes sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] There is no data name for the expected value of RGfree/RGwork yet. Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). Acta Cryst. D54, 547-557. _refine_analyze.RG_free_work_ratio { A class of atoms treated similarly for isotropic B-factor (displacement-parameter) refinement._refine_B_iso.classteà A description of special aspects of the isotropic B-factor (displacement-parameter) refinement for the class of atoms described in _refine_B_iso.class._refine_B_iso.details™ The treatment of isotropic B-factor (displacement-parameter) refinement for a class of atoms defined in _refine_B_iso.class._refine_B_iso.treatmentß The value of the isotropic B factor (displacement parameter) assigned to a class of atoms defined in _refine_B_iso.class. Meaningful only for atoms with fixed isotropic B factors._refine_B_iso.value oà$ The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement._refine_funct_minimized.number_termsp The residual for this term of the function that was minimized during the refinement._refine_funct_minimized.residual7 The type of the function being minimized._refine_funct_minimized.type.v The weight applied to this term of the function that was minimized during the refinement._refine_funct_minimized.weightâ The value of _refine_hist.cycle_id must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier._refine_hist.cycle_idif A description of special aspects of this cycle of the refinement process._refine_hist.detailse ¶ The lowest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the highest resolution._refine_hist.d_res_high of¶ The highest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the lowest resolution._refine_hist.d_res_lowy! The number of solvent atoms that were included in the model at this cycle of the refinement._refine_hist.number_atoms_solvent w The total number of atoms that were included in the model at this cycle of the refinement._refine_hist.number_atoms_total02« The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low._refine_hist.number_reflns_allG_d The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion._refine_hist.number_reflns_obs<! The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine_hist.number_reflns_R_freeectL! The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine_hist.number_reflns_R_work í Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_hist.R_factor_allcaD Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_hist.R_factor_obsm_i~ Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_hist.R_factor_R_freeel Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_hist.R_factor_R_workaÇ A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement._refine_ls_restr.criterionhe ` For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model._refine_ls_restr.dev_ideal (â! For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement._refine_ls_restr.dev_ideal_target v The number of parameters of this type subjected to restraint in least-squares refinement._refine_ls_restr.numbered û The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement._refine_ls_restr.rejectsf The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used._refine_ls_restr.typeas The weighting value applied to this type of restraint in the least-squares refinement._refine_ls_restr.weightfin This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category._refine_ls_restr_ncs.dom_idmen*& Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by _refine_ls_restr_ncs.dom_id and equivalent atomic parameters in the domains against which it was restrained._refine_ls_restr_ncs.ncs_model_detailsô" The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained._refine_ls_restr_ncs.rms_dev_B_isoesÒ% The root-mean-square deviation in equivalent atom positions in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained._refine_ls_restr_ncs.rms_dev_positionrk! The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent isotropic displacement parameters in the domains against which it was restrained._refine_ls_restr_ncs.weight_B_iso&$ The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent atom positions in the domains against which it was restrained._refine_ls_restr_ncs.weight_positiond v* The upper limit in angstroms of the distance range applied to the current restraint type._refine_ls_restr_type.distance_cutoff_highv) The lower limit in angstroms of the distance range applied to the current restraint type._refine_ls_restr_type.distance_cutoff_lower This data item is a pointer to _refine_ls_restr.type in the REFINE_LS_RESTR category._refine_ls_restr_type.type§ The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution._refine_ls_shell.d_res_high § The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution._refine_ls_shell.d_res_lowlis³" The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low._refine_ls_shell.number_reflns_allact " The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion._refine_ls_shell.number_reflns_obsD% The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine_ls_shell.number_reflns_R_free E% The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details._refine_ls_shell.number_reflns_R_work _œ# The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits._refine_ls_shell.percent_reflns_obsb\& The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the reflection limits._refine_ls_shell.percent_reflns_R_freecuõ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_ls_shell.R_factor_allioL Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_ls_shell.R_factor_obs gi† Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_ls_shell.R_factor_R_freeamÍ& The estimated error in _refine_ls_shell.R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details._refine_ls_shell.R_factor_R_free_errore‡ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections_refine_ls_shell.R_factor_R_workrN& The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy the same limits._refine_ls_shell.redundancy_reflns_all¥& The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits._refine_ls_shell.redundancy_reflns_obsdÉ Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine_ls_shell.wR_factor_all   Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine_ls_shell.wR_factor_obsinZ! Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine_ls_shell.wR_factor_R_freew[! Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections_refine_ls_shell.wR_factor_R_workL The class of atoms treated similarly for occupancy refinement._refine_occupancy.class ” A description of special aspects of the occupancy refinement for a class of atoms described in _refine_occupancy.class._refine_occupancy.details t The treatment of occupancies for a class of atoms described in _refine_occupancy.class._refine_occupancy.treatment-³ The value of occupancy assigned to a class of atoms defined in _refine_occupancy.class. Meaningful only for atoms with fixed occupancy._refine_occupancy.valueto The calculated value of structure-factor component A in electrons. A = |F|cos(phase)_refln.A_calc_l‡ The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase)_refln.A_calc_au-p The measured value of structure-factor component A in electrons. A = |F|cos(phase)_refln.A_meas th… The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase)_refln.A_meas_auidu The calculated value of structure-factor component B in electrons. B = |F|sin(phase)_refln.B_calcll‡ The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase)_refln.B_calc_au p The measured value of structure-factor component B in electrons. B = |F|sin(phase)_refln.B_meas ho… The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase)_refln.B_meas_au l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category._refln.crystal_id H The calculated value of the structure factor in electrons._refln.F_calcspe] The calculated value of the structure factor in arbitrary units._refln.F_calc_auactF The measured value of the structure factor in electrons._refln.F_meas L The measured value of the structure factor in arbitrary units._refln.F_meas_aus The standard uncertainty (estimated standard deviation) of _refln.F_meas in electrons._refln.F_meas_sigma | The standard uncertainty (estimated standard deviation) of _refln.F_meas_au in arbitrary units._refln.F_meas_sigma_aue g The calculated value of the squared structure factor in electrons squared._refln.F_squared_calce The measured value of the squared structure factor in electrons squared._refln.F_squared_measet† The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared._refln.F_squared_sigmaV The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi._refln.fomÞ Miller index h of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln.index_hÞ Miller index k of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln.index_kÞ Miller index l of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln.index_ln The calculated value of the intensity in the same units as _refln.intensity_meas._refln.intensity_calc 2 The measured value of the intensity._refln.intensity_meas- The standard uncertainty (derived from measurement) of the intensity in the same units as _refln.intensity_meas._refln.intensity_sigmasµ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors._refln.status ? The calculated structure-factor phase in degrees._refln.phase_calc= The measured structure-factor phase in degrees._refln.phase_measluI Status of a reflection in the structure-refinement process._refln.refinement_statusobsr This data item is a pointer to _reflns_scale.group_code in the REFLNS_SCALE category._refln.scale_group_code wf The (sin theta)/lambda value in reciprocal angstroms for this reflection._refln.sint_over_lambdae sÍ The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations._refln.symmetry_epsiloná The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship._refln.symmetry_multiplicity ñ The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method._refln.wavelengthat} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category._refln.wavelength_idailE The measured value of the intensity in arbitrary units._refln_sys_abs.I---ù The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent._refln_sys_abs.I_over_sigmaIrucõ Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln_sys_abs.index_h õ Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln_sys_abs.index_kiõ Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category._refln_sys_abs.index_l | The standard uncertainty (estimated standard deviation) of _refln_sys_abs.I in arbitrary units._refln_sys_abs.sigmaIy ƒ The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot._reflns.B_iso_Wilson_estimateM This data item is a pointer to _entry.id in the ENTRY category._reflns.entry_idefl_ A description of special aspects of the data-reduction procedures._reflns.data_reduction_detailsccui The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs._reflns.data_reduction_methodcyŒ The smallest value for the interplanar spacings for the reflection data. This is called the highest resolution._reflns.d_resolution_highŠ The largest value for the interplanar spacings for the reflection data. This is called the lowest resolution._reflns.d_resolution_lowca A description of reflection data not covered by other data names. This should include details of the Friedel pairs._reflns.detailsvš Maximum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_max._reflns.limit_h_max š Minimum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_min._reflns.limit_h_min š Maximum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_max._reflns.limit_k_maxphaš Minimum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_min._reflns.limit_k_min Thš Maximum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_max._reflns.limit_l_maxnteš Minimum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_min._reflns.limit_l_minspeI The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item _reflns.details describes the reflection data._reflns.number_alla4 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used._reflns.number_obsct¸ The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold._reflns.observed_criterion † The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F._reflns.observed_criterion_F_maxfi… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F._reflns.observed_criterion_F_mina~ † The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I._reflns.observed_criterion_I_maxMi… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I._reflns.observed_criterion_I_min anˆ" The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F)._reflns.observed_criterion_sigma_Fonˆ" The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I)._reflns.observed_criterion_sigma_IMiG The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion._reflns.percent_possible_obseÍ A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor._reflns.R_free_detailsa“ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection_reflns.Rmerge_F_allgâ Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection_reflns.Rmerge_F_obsrg@ The code identifying a scale _reflns_scale.meas_F, _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. These are linked to the REFLN list by the _refln.scale_group_code. These codes need not correspond to those in the DIFFRN_SCALE list._reflns_scale.group_code? A scale associated with _reflns_scale.group_code._reflns_scale.meas_Fw? A scale associated with _reflns_scale.group_code._reflns_scale.meas_F_squaredc? A scale associated with _reflns_scale.group_code._reflns_scale.meas_intensityr² The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution._reflns_shell.d_res_high ° The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution._reflns_shell.d_res_lowlÔ! The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell._reflns_shell.meanI_over_sigI_allthe7! The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell._reflns_shell.meanI_over_sigI_obsU! The total number of reflections measured for this shell._reflns_shell.number_measured_alla ! The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell._reflns_shell.number_measured_obsf The number of unique reflections it is possible to measure in this shell._reflns_shell.number_possiblem~ The total number of measured reflections which are symmetry- unique after merging for this shell._reflns_shell.number_unique_allicaÆ The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell._reflns_shell.number_unique_obsthe‰" The percentage of geometrically possible reflections represented by all reflections measured for this shell._reflns_shell.percent_possible_alleÅ" The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell._reflns_shell.percent_possible_obsu‘ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection_reflns_shell.Rmerge_F_alliä Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection_reflns_shell.Rmerge_F_obs  The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection _reflns_shell.Rmerge_I_allb The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection_reflns_shell.Rmerge_I_obsb This data item is a pointer to _citation.id in the CITATION category._software.citation_id _ The classification of the program according to its major function._software.classificationd8 The compiler used to compile the software._software.compiler_name G The version of the compiler used to compile the software._software.compiler_versionsib The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. It should be the person most commonly associated with the code._software.contact_authord The e-mail address of the person specified in _software.contact_author._software.contact_author_email t1 The date the software was released._software.datef* Description of the software._software.descriptiontG Any prerequisite software required to run _software.name._software.dependencies ; The hardware upon which the software was run._software.hardware Y The major computing language in which the software is coded._software.language~k The URL for an Internet address at which details of the software can be found._software.location O Any noteworthy modifications to the base software, if applicable._software.modsn o' The name of the software._software.name\ The name of the operating system under which the software runs._software.os_ The version of the operating system under which the software runs._software.os_versiondc The classification of the software according to the most common types._software.type---* The version of the software._software.version M This data item is a pointer to _entry.id in the ENTRY category._struct.entry_idampá A title for the data block. The author should attempt to convey the essence of the structure archived in the CIF in the title, and to distinguish this structural result from others._struct.titlentu A description of special aspects of this portion of the contents of the asymmetric unit._struct_asym.detailstheO This data item is a pointer to _entity.id in the ENTITY category._struct_asym.entity_ide iÜ The value of _struct_asym.id must uniquely identify a record in the STRUCT_ASYM list. Note that this item need not be a number; it can be any unique identifier._struct_asym.idcF A description of special aspects of the biological unit._struct_biol.detailsyrÜ The value of _struct_biol.id must uniquely identify a record in the STRUCT_BIOL list. Note that this item need not be a number; it can be any unique identifier._struct_biol.idih This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category._struct_biol_gen.asym_idh This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category._struct_biol_gen.biol_id… A description of special aspects of the symmetry generation of this portion of the biological structure._struct_biol_gen.detailsÌ Describes the symmetry operation that should be applied to the atom set specified by _struct_biol_gen.asym_id to generate a portion of the biological structure._struct_biol_gen.symmetrynteh This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category._struct_biol_keywords.biol_id re9 Keywords describing this biological entity._struct_biol_keywords.texth This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category._struct_biol_view.biol_idl._¦ A description of special aspects of this view of the biological structure. This data item can be used as a figure legend._struct_biol_view.detailshæ The value of _struct_biol_view.id must uniquely identify a record in the STRUCT_BIOL_VIEW list. Note that this item need not be a number; it can be any unique identifier._struct_biol_view.ids.(" The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[1][1]ge(" The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[1][2]io(" The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[1][3]n (" The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[2][1] o(" The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[2][2] (" The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[2][3]co(" The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[3][1] (" The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[3][2](" The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_biol_view.rot_matrix[3][3]twæ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_conf.beg_label_asym_idæ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_conf.beg_label_comp_idå A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_conf.beg_label_seq_id aå A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_conf.beg_auth_asym_id å A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_conf.beg_auth_comp_idträ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_conf.beg_auth_seq_idr This data item is a pointer to _struct_conf_type.id in the STRUCT_CONF_TYPE category._struct_conf.conf_type_ideN A description of special aspects of the conformation assignment._struct_conf.detailsloä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_conf.end_label_asym_idioä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_conf.end_label_comp_idtuã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_conf.end_label_seq_idã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_conf.end_auth_asym_idã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_conf.end_auth_comp_idâ A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_conf.end_auth_seq_idanÜ The value of _struct_conf.id must uniquely identify a record in the STRUCT_CONF list. Note that this item need not be a number; it can be any unique identifier._struct_conf.idiA The criteria used to assign this conformation type._struct_conf_type.criteriaCÞ The descriptor that categorizes the type of the conformation of the backbone of the polymer (whether protein or nucleic acid). Explicit values for the torsion angles that define each conformation are not given here, but it is expected that the author would provide such information in either the _struct_conf_type.criteria or _struct_conf_type.reference data items, or both._struct_conf_type.id € A literature reference that defines the criteria used to assign this conformation type and subtype._struct_conf_type.reference r This data item is a pointer to _struct_conn_type.id in the STRUCT_CONN_TYPE category._struct_conn.conn_type_id A A description of special aspects of the connection._struct_conn.detailsOL_Ü The value of _struct_conn.id must uniquely identify a record in the STRUCT_CONN list. Note that this item need not be a number; it can be any unique identifier._struct_conn.id Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_conn.ptnr1_label_alt_id C× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_conn.ptnr1_label_asym_iddÛ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._struct_conn.ptnr1_label_atom_id2× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_conn.ptnr1_label_comp_idiÖ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_conn.ptnr1_label_seq_id |3Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_conn.ptnr1_auth_asym_idoryÖ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_conn.ptnr1_auth_atom_idrteÖ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_conn.ptnr1_auth_comp_idin Õ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_conn.ptnr1_auth_seq_id n The chemical or structural role of the first partner in the structure connection._struct_conn.ptnr1_role Õ Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr1_label* to generate the first partner in the structure connection._struct_conn.ptnr1_symmetryÖ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_conn.ptnr2_label_alt_id × A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_conn.ptnr2_label_asym_idaÛ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._struct_conn.ptnr2_label_atom_id × A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_conn.ptnr2_label_comp_id Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_conn.ptnr2_label_seq_idt wÖ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_conn.ptnr2_auth_asym_idhe Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_conn.ptnr2_auth_atom_idtifÖ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_conn.ptnr2_auth_comp_idis Õ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_conn.ptnr2_auth_seq_idno The chemical or structural role of the second partner in the structure connection._struct_conn.ptnr2_roleteÖ Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr2_label* to generate the second partner in the structure connection._struct_conn.ptnr2_symmetryint: The criteria used to define the interaction._struct_conn_type.criteriaA The chemical or structural type of the interaction._struct_conn_type.id d A reference that specifies the criteria used to define the interaction._struct_conn_type.referenceaM This data item is a pointer to _entry.id in the ENTRY category._struct_keywords.entry_idch1 Keywords describing this structure._struct_keywords.text pM This data item is a pointer to _entry.id in the ENTRY category._struct_mon_details.entry_id þ An ideal cis peptide bond would have an omega torsion angle of zero. This data item gives the value in degrees by which the observed torsion angle can differ from 0.0 and still be considered cis._struct_mon_details.prot_cishe¨ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSCC_all, _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation._struct_mon_details.RSCC¥ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSR_all, _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation._struct_mon_details.RSRf The value in degrees of the backbone torsion angle alpha (O3'-P-O5'-C5')._struct_mon_nucl.alphaº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_mon_nucl.auth_asym_id º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_mon_nucl.auth_comp_id_¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_mon_nucl.auth_seq_idtife The value in degrees of the backbone torsion angle beta (P-O5'-C5'-C4')._struct_mon_nucl.beta g The value in degrees of the sugar-base torsion angle chi1 (O4'-C1'-N1-C2)._struct_mon_nucl.chi1g The value in degrees of the sugar-base torsion angle chi2 (O4'-C1'-N9-C4)._struct_mon_nucl.chi2h The value in degrees of the backbone torsion angle delta (C5'-C4'-C3'-O3')._struct_mon_nucl.deltaµ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation._struct_mon_nucl.detailsegoh The value in degrees of the backbone torsion angle epsilon (C4'-C3'-O3'-P)._struct_mon_nucl.epsilonh The value in degrees of the backbone torsion angle gamma (O5'-C5'-C4'-C3')._struct_mon_nucl.gammanrº A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_mon_nucl.label_alt_id_» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_mon_nucl.label_asym_id_id» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_mon_nucl.label_comp_idnteº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_mon_nucl.label_seq_id q The mean value of the isotropic displacement parameter for all atoms in the monomer._struct_mon_nucl.mean_B_all The mean value of the isotropic displacement parameter for atoms in the base moiety of the nucleic acid monomer._struct_mon_nucl.mean_B_base ’ The mean value of the isotropic displacement parameter for atoms in the phosphate moiety of the nucleic acid monomer._struct_mon_nucl.mean_B_phoscoŽ The mean value of the isotropic displacement parameter for atoms in the sugar moiety of the nucleic acid monomer._struct_mon_nucl.mean_B_sugar c The value in degrees of the sugar torsion angle nu0 (C4'-O4'-C1'-C2')._struct_mon_nucl.nu0ec The value in degrees of the sugar torsion angle nu1 (O4'-C1'-C2'-C3')._struct_mon_nucl.nu1 c The value in degrees of the sugar torsion angle nu2 (C1'-C2'-C3'-C4')._struct_mon_nucl.nu2fc The value in degrees of the sugar torsion angle nu3 (C2'-C3'-C4'-O4')._struct_mon_nucl.nu3ic The value in degrees of the sugar torsion angle nu4 (C3'-C4'-O4'-C1')._struct_mon_nucl.nu4  P is the phase angle of pseudorotation for five-membered rings. For ribose and deoxyribose sugars in nucleic acids (tau4 +tau1)-(tau3+tau0) P = ATAN (-------------------------) 2tau2 (sin 36+sin 72) If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, 1972). Ref: Altona, C. & Sundaralingam, M. (1972). J. Am. Chem. Soc. 94, 8205-8212._struct_mon_nucl.Ptrq The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_nucl.RSCC_allE „ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_nucl.RSCC_base ‰ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_nucl.RSCC_phos … The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_nucl.RSCC_sugar The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_nucl.RSR_all to¯ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_nucl.RSR_base´ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_nucl.RSR_phosase° The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_nucl.RSR_sugar d The value in degrees of the sugar torsion angle tau0 (C4'-O4'-C1'-C2')._struct_mon_nucl.tau0m id The value in degrees of the sugar torsion angle tau1 (O4'-C1'-C2'-C3')._struct_mon_nucl.tau1trud The value in degrees of the sugar torsion angle tau2 (C1'-C2'-C3'-C4')._struct_mon_nucl.tau2. d The value in degrees of the sugar torsion angle tau3 (C2'-C3'-C4'-O4')._struct_mon_nucl.tau3. d The value in degrees of the sugar torsion angle tau4 (C3'-C4'-O4'-C1')._struct_mon_nucl.tau4uct^ The maximum amplitude of puckering. This is derived from the pseudorotation value P and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216)_struct_mon_nucl.taum-e The value in degrees of the backbone torsion angle zeta (C3'-O3'-P-O5')._struct_mon_nucl.zeta „ The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle._struct_mon_prot.chi1int„ The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle._struct_mon_prot.chi2 „ The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle._struct_mon_prot.chi3e g„ The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle._struct_mon_prot.chi4str„ The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle._struct_mon_prot.chi5 ovµ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation._struct_mon_prot.details---­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_mon_prot.label_alt_id =® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_mon_prot.label_asym_id® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_mon_prot.label_comp_id­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_mon_prot.label_seq_idTh­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_mon_prot.auth_asym_id ­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_mon_prot.auth_comp_idp~¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_mon_prot.auth_seq_ide The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_prot.RSCC_all v The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_prot.RSCC_mainv The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119._struct_mon_prot.RSCC_side€ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_prot.RSR_all¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_prot.RSR_main(P¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689._struct_mon_prot.RSR_side q The mean value of the isotropic displacement parameter for all atoms in the monomer._struct_mon_prot.mean_B_all The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer._struct_mon_prot.mean_B_main  The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer._struct_mon_prot.mean_B_sidenI The value in degrees of the main-chain torsion angle omega._struct_mon_prot.omega G The value in degrees of the main-chain torsion angle phi._struct_mon_prot.phicG The value in degrees of the main-chain torsion angle psi._struct_mon_prot.psi ­! A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_mon_prot_cis.label_alt_id ®" A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_mon_prot_cis.label_asym_id®" A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_mon_prot_cis.label_comp_id­! A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_mon_prot_cis.label_seq_idda­! A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_mon_prot_cis.auth_asym_idri­! A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_mon_prot_cis.auth_comp_id--¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_mon_prot_cis.auth_seq_idÁ A description of special aspects of the structural elements that comprise a domain in an ensemble of domains related by noncrystallographic symmetry._struct_ncs_dom.detailsâ The value of _struct_ncs_dom.id must uniquely identify a record in the STRUCT_NCS_DOM list. Note that this item need not be a number; it can be any unique identifier._struct_ncs_dom.idç$ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_ncs_dom_lim.beg_label_alt_ideè% A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_label_asym_id è% A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_label_comp_idlcuç$ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_label_seq_ideç$ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_auth_asym_id ç$ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_auth_comp_id æ# A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_ncs_dom_lim.beg_auth_seq_idridn This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category._struct_ncs_dom_lim.dom_idå$ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_ncs_dom_lim.end_label_alt_idwanæ% A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_ncs_dom_lim.end_label_asym_idmæ% A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_ncs_dom_lim.end_label_comp_id å$ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_ncs_dom_lim.end_label_seq_idn så$ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_ncs_dom_lim.end_auth_asym_idJonå$ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_ncs_dom_lim.end_auth_comp_idperä# A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_ncs_dom_lim.end_auth_seq_idl? A description of special aspects of the ensemble._struct_ncs_ens.details â The value of _struct_ncs_ens.id must uniquely identify a record in the STRUCT_NCS_ENS list. Note that this item need not be a number; it can be any unique identifier._struct_ncs_ens.idQ The point group of the ensemble of structural elements related by one or more noncrystallographic symmetry operations. The relationships need not be precise; this data item is intended to give a rough description of the noncrystallographic symmetry relationships._struct_ncs_ens.point_groupæ The identifier for the domain that will remain unchanged by the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category._struct_ncs_ens_gen.dom_id_1aró The identifier for the domain that will be transformed by application of the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category._struct_ncs_ens_gen.dom_id_2Sn This data item is a pointer to _struct_ncs_ens.id in the STRUCT_NCS_ENS category._struct_ncs_ens_gen.ens_idp This data item is a pointer to _struct_ncs_oper.id in the STRUCT_NCS_OPER category._struct_ncs_ens_gen.oper_id_ž A code to indicate whether this operator describes a relationship between coordinates all of which are given in the data block (in which case the value of code is 'given'), or whether the operator is used to generate new coordinates from those that are given in the data block (in which case the value of code is 'generate')._struct_ncs_oper.codedk A description of special aspects of the noncrystallographic symmetry operator._struct_ncs_oper.details ä The value of _struct_ncs_oper.id must uniquely identify a record in the STRUCT_NCS_OPER list. Note that this item need not be a number; it can be any unique identifier._struct_ncs_oper.id x The [1][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[1][1]he x The [1][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[1][2]x The [1][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[1][3]M_Sx The [2][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[2][1]terx The [2][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[2][2]or x The [2][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[2][3]x The [3][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[3][1]ATOx The [3][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[3][2]e ax The [3][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation._struct_ncs_oper.matrix[3][3]s_d The [1] element of the three-element vector component of a noncrystallographic symmetry operation._struct_ncs_oper.vector[1]  The [2] element of the three-element vector component of a noncrystallographic symmetry operation._struct_ncs_oper.vector[2].  The [3] element of the three-element vector component of a noncrystallographic symmetry operation._struct_ncs_oper.vector[3] h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category._struct_ref.biol_ida’ The code for this entity or biological unit or for a closely related entity or biological unit in the named database._struct_ref.db_codetif| The name of the database containing reference information about this entity or biological unit._struct_ref.db_namehÍ A description of special aspects of the relationship between the entity or biological unit described in the data block and that in the referenced database entry._struct_ref.detailsO This data item is a pointer to _entity.id in the ENTITY category._struct_ref.entity_idÚ The value of _struct_ref.id must uniquely identify a record in the STRUCT_REF list. Note that this item need not be a number; it can be any unique identifier._struct_ref.id A flag to indicate the scope of the alignment between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. 'entire' indicates that alignment spans the entire length of both sequences (although point differences may occur and can be annotated using the data items in the STRUCT_REF_SEQ_DIF category). 'partial' indicates a partial alignment. The region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. This data item may also take the value '.', indicating that the reference is not to a sequence._struct_ref.seq_align„ A flag to indicate the presence ('yes') or absence ('no') of point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. This data item may also take the value '.', indicating that the reference is not to a sequence._struct_ref.seq_diflè The value of _struct_ref_seq.align_id must uniquely identify a record in the STRUCT_REF_SEQ list. Note that this item need not be a number; it can be any unique identifier._struct_ref_seq.align_idr The sequence position in the referenced database entry at which the alignment begins._struct_ref_seq.db_align_begr p The sequence position in the referenced database entry at which the alignment ends._struct_ref_seq.db_align_endI A description of special aspects of the sequence alignment._struct_ref_seq.detailsf This data item is a pointer to _struct_ref.id in the STRUCT_REF category._struct_ref_seq.ref_id The sequence position in the entity or biological unit described in the data block at which the alignment begins. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._struct_ref_seq.seq_align_beg The sequence position in the entity or biological unit described in the data block at which the alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._struct_ref_seq.seq_align_end u This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category._struct_ref_seq_dif.align_idtaiÍ The monomer type found at this position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._struct_ref_seq_dif.db_mon_iducâ A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry._struct_ref_seq_dif.details ú The monomer type found at this position in the sequence of the entity or biological unit described in this data block. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._struct_ref_seq_dif.mon_idq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category._struct_ref_seq_dif.seq_numA A description of special aspects of the beta-sheet._struct_sheet.details Þ The value of _struct_sheet.id must uniquely identify a record in the STRUCT_SHEET list. Note that this item need not be a number; it can be any unique identifier._struct_sheet.idatv The number of strands in the sheet. If a given range of residues bulges out from the strands, it is still counted as one strand. If a strand is composed of two different regions of polypeptide, it is still counted as one strand, as long as the proper hydrogen- bonding connections are made to adjacent strands._struct_sheet.number_strandsr < A simple descriptor for the type of the sheet._struct_sheet.type #- A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_1_beg_label_atom_id", A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_1_beg_label_seq_id"- A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_1_end_label_atom_id !, A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_1_end_label_seq_ident$- A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_2_beg_label_atom_idmpo#, A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_2_beg_label_seq_id #- A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_2_end_label_atom_id", A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_2_end_label_seq_id n", A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_1_beg_auth_atom_idbl!+ A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_1_beg_auth_seq_id!, A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_1_end_auth_atom_iddic + A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_1_end_auth_seq_id #, A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_2_beg_auth_atom_id "+ A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_2_beg_auth_seq_iduni", A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_sheet_hbond.range_2_end_auth_atom_id_b!+ A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_hbond.range_2_end_auth_seq_idv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_hbond.range_id_1v This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_hbond.range_id_2j This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category._struct_sheet_hbond.sheet_idhe„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first._struct_sheet_order.offsetq.v This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_order.range_id_1v This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_order.range_id_2† A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another._struct_sheet_order.senseoj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category._struct_sheet_order.sheet_idfeÛ% A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category._struct_sheet_range.beg_label_asym_id×% A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._struct_sheet_range.beg_label_comp_idá$ A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_range.beg_label_seq_id Ù% A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category._struct_sheet_range.end_label_asym_id pÕ% A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _chem_comp.id in the CHEM_COMP category._struct_sheet_range.end_label_comp_idt_ß$ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_sheet_range.end_label_seq_idiá$ A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_sheet_range.beg_auth_asym_ideetá$ A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_sheet_range.beg_auth_comp_idhe à# A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_range.beg_auth_seq_idfà$ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. _struct_sheet_range.end_auth_asym_idß$ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_sheet_range.end_auth_comp_idtÞ# A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_sheet_range.end_auth_seq_iddueú The value of _struct_sheet_range.id must uniquely identify a range in a given sheet in the STRUCT_SHEET_RANGE list. Note that this item need not be a number; it can be any unique identifier._struct_sheet_range.idj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category._struct_sheet_range.sheet_idatÙ Describes the symmetry operation that should be applied to the residues delimited by the start and end designators in order to generate the appropriate strand in this sheet._struct_sheet_range.symmetryesi„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first._struct_sheet_topology.offsetge_v! This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_topology.range_id_1 v! This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category._struct_sheet_topology.range_id_2c† A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another._struct_sheet_topology.sensed j This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category._struct_sheet_topology.sheet_idM_S; A description of special aspects of the site._struct_site.detailsnÜ The value of _struct_site.id must uniquely identify a record in the STRUCT_SITE list. Note that this item need not be a number; it can be any unique identifier._struct_site.idT€ A description of special aspects of the symmetry generation of this portion of the structural site._struct_site_gen.detailsä The value of _struct_site_gen.id must uniquely identify a record in the STRUCT_SITE_GEN list. Note that this item need not be a number; it can be any unique identifier._struct_site_gen.id º A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category._struct_site_gen.label_alt_id_» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category._struct_site_gen.label_asym_iddro¿ A component of the identifier for participants in the site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category._struct_site_gen.label_atom_id » A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category._struct_site_gen.label_comp_idte.º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category._struct_site_gen.label_seq_idgº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category._struct_site_gen.auth_asym_idº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category._struct_site_gen.auth_atom_id º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._struct_site_gen.auth_comp_ide¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._struct_site_gen.auth_seq_id toh This data item is a pointer to _struct_site.id in the STRUCT_SITE category._struct_site_gen.site_id» Describes the symmetry operation that should be applied to the atom set specified by _struct_site_gen.label* to generate a portion of the site._struct_site_gen.symmetryh This data item is a pointer to _struct_site.id in the STRUCT_SITE category._struct_site_keywords.site_id in, Keywords describing this site._struct_site_keywords.text† A description of special aspects of this view of the site. This data item can be used as a figure legend._struct_site_view.detailsmæ The value of _struct_site_view.id must uniquely identify a record in the STRUCT_SITE_VIEW list. Note that this item need not be a number; it can be any unique identifier._struct_site_view.idco'" The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[1][1]she'" The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[1][2]nen'" The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[1][3]the'" The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[2][1] T'" The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[2][2]nee'" The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[2][3] '" The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[3][1] '" The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[3][2]tur$" The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|_struct_site_view.rot_matrix[3][3]n h This data item is a pointer to _struct_site.id in the STRUCT_SITE category._struct_site_view.site_idabeM This data item is a pointer to _entry.id in the ENTRY category._symmetry.entry_id > The cell settings for this space-group symmetry._symmetry.cell_settingl Space-group number from International Tables for Crystallography Vol. A (2002)._symmetry.Int_Tables_numberh8 Space-group symbol as described by Hall (1981). This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981) A37, 921._symmetry.space_group_name_Hallgç Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes._symmetry.space_group_name_H-M Thæ The value of _symmetry_equiv.id must uniquely identify a record in the SYMMETRY_EQUIV category. Note that this item need not be a number; it can be any unique identifier._symmetry_equiv.id­ Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present._symmetry_equiv.pos_as_xyz{ A standard code used to describe the type of atomic displacement parameters used for the site._atom_site.adp_typew. A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs._atom_site.refinement_flags˜ A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site._atom_site.refinement_flags_adp ‰% A code which indicates that refinement restraints or constraints were applied to the occupancy of this site._atom_site.refinement_flags_occupancy  A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site._atom_site.refinement_flags_posnp Additional information about the atomic coordinates not coded elsewhere in the CIF._atom_sites.special_detailst•! Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type._atom_type.scat_dispersion_sourcees The value of _audit_block.code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness._audit_link.block_codeinw A textual description of the relationship of the referenced data block to the current one._audit_link.block_descriptionœ The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_angle_alpha› The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_angle_beta œ The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_angle_gammaN The estimated standard deviation of _cell.reciprocal_angle_alpha._cell.reciprocal_angle_alpha_esd M The estimated standard deviation of _cell.reciprocal_angle_beta._cell.reciprocal_angle_beta_esdN The estimated standard deviation of _cell.reciprocal_angle_gamma._cell.reciprocal_angle_gamma_esd î The reciprocal cell length (recip-a) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_length_arî The reciprocal cell length (recip-b) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_length_bvî The reciprocal cell length (recip-c) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc._cell.reciprocal_length_cNK The estimated standard deviation of _cell.reciprocal_length_a._cell.reciprocal_length_a_esdK The estimated standard deviation of _cell.reciprocal_length_b._cell.reciprocal_length_b_esdK The estimated standard deviation of _cell.reciprocal_length_c._cell.reciprocal_length_c_esdÛ Necessary conditions for the assignment of _chemical.absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)_chemical.absolute_configuration ± A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible._chemical.melting_point_gtb¢ A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible._chemical.melting_point_lt– The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent._chemical.optical_rotationb A free-text description of the biological properties of the material._chemical.properties_biologicalatoG A free-text description of the physical properties of the material._chemical.properties_physicalG# The temperature in kelvins at which the solid decomposes._chemical.temperature_decomposition e' The estimated standard deviation of _chemical.temperature_decomposition._chemical.temperature_decomposition_esdŠ& A temperature in kelvins above which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible._chemical.temperature_decomposition_gt‰& A temperature in kelvins below which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible._chemical.temperature_decomposition_ltrE! The temperature in kelvins at which the solid sublimes._chemical.temperature_sublimation c% The estimated standard deviation of _chemical.temperature_sublimation._chemical.temperature_sublimation_esd|$ A temperature in kelvins above which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible._chemical.temperature_sublimation_gt|$ A temperature in kelvins below which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible._chemical.temperature_sublimation_lt— Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure._citation.database_id_CSD² A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD)._database.CSD_history 6 The code assigned by Chemical Abstracts._database.code_CASE The code assigned by the Cambridge Structural Database._database.code_CSDe[ The code assigned by the Inorganic Crystal Structure Database._database.code_ICSD 8 The code assigned by the Metals Data File._database.code_MDF H The code assigned by the NBS (NIST) Crystal Data Database._database.code_NBSey9 The code assigned by the Protein Data Bank._database.code_PDB L The code assigned by the Powder Diffraction File (JCPDS/ICDD)._database.code_PDFstà Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC)._database.code_depnum_ccdc_fizreÅ" Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC)._database.code_depnum_ccdc_journal ½" Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC._database.code_depnum_ccdc_archiveq The mean hydrostatic pressure in kilopascals at which the intensities were measured._diffrn.ambient_pressurereaK The estimated standard deviation of _diffrn.ambient_pressure._diffrn.ambient_pressure_esd=e The mean hydrostatic pressure in kilopascals above which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible._diffrn.ambient_pressure_gte The mean hydrostatic pressure in kilopascals below which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible._diffrn.ambient_pressure_ltO The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible._diffrn.ambient_temp_gt N The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible._diffrn.ambient_temp_lt0009 Material from which the attenuator is made._diffrn_attenuator.material? The resolution of an area detector, in pixels/mm._diffrn_detector.area_resol_meanhv The deadtime in microseconds of the detector used to measure the diffraction intensities._diffrn_detector.dtimeI The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice._diffrn_refln.class_code ¸ Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied._diffrn_refln.intensity_u[\aN Measure [sum u(net I)|/sum|net I|] for all measured reflections._diffrn_reflns.av_unetI/netIntE For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities._diffrn_reflns_class.av_R_eqr am Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities in a reflection class._diffrn_reflns_class.av_sgI/Il s Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class._diffrn_reflns_class.av_uI/I_> The code identifying a certain reflection class._diffrn_reflns_class.code 3 Description of each reflection class._diffrn_reflns_class.descriptiontà The smallest value in angstroms for the interplanar spacings for the reflections in each measured reflection class. This is called the highest resolution for this reflection class._diffrn_reflns_class.d_res_highhÞ The largest value in angstroms of the interplanar spacings for the reflections for each measured reflection class. This is called the lowest resolution for this reflection class._diffrn_reflns_class.d_res_lowµ The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations._diffrn_reflns_class.numberØ The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes._diffrn_source.take-off_angle { The standard uncertainty of the individual mean standard scales applied to the intensity data._diffrn_standards.scale_uº The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'._exptl_crystal.colour_lustre_cº The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'._exptl_crystal.colour_modifierº The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'._exptl_crystal.colour_primarya· Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre)._exptl_crystal.density_meas N The estimated standard deviation of _exptl_crystal.density_meas._exptl_crystal.density_meas_esdsig| The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas._exptl_crystal.density_meas_gtll| The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas._exptl_crystal.density_meas_ltnth Temperature in kelvins at which _exptl_crystal.density_meas was determined._exptl_crystal.density_meas_tempb$ The estimated standard deviation of _exptl_crystal.density_meas_temp._exptl_crystal.density_meas_temp_esd '# Temperature in kelvins above which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp._exptl_crystal.density_meas_temp_gtdi'# Temperature in kelvins below which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp._exptl_crystal.density_meas_temp_ltra? The bond valence calculated from _geom_bond.dist._geom_bond.valence Ó Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org)._publ_author.id_iucr_H Residual factor for the reflections (with number given by _reflns.number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. This is the conventional R factor. See also _refine.ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflections_refine.ls_R_factor_gty t The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns.threshold_expression) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine.ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections_refine.ls_goodness_of_fit_gtlleK The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflections_refine.ls_goodness_of_fit_ref| The largest ratio of the final least-squares parameter shift to the final standard uncertainty._refine.ls_shift_over_su_max6 An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure._refine.ls_shift_over_su_max_ltlis| The average ratio of the final least-squares parameter shift to the final standard uncertainty._refine.ls_shift_over_su_meanof 6 An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure._refine.ls_shift_over_su_mean_ltthx The code identifying a certain reflection class. This code must match a _reflns_class.code._refine_ls_class.codetalÔ For each reflection class, the lowest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution._refine_ls_class.d_res_highÔ For each reflection class, the highest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution._refine_ls_class.d_res_lowma( For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._refine_ls_class.R_factor_gt§ For each reflection class, the residual factor for all reflections satisfying the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._refine_ls_class.R_factor_allº For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._refine_ls_class.R_Fsqd_factorå For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class._refine_ls_class.R_I_factorz For each reflection class, the weighted residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. See also the _refine_ls_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class._refine_ls_class.wR_factor_allB The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice._refln.class_codecÍ The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression _refln.d_spacing = 2/(_refln.sint/lambda)._refln.d_spacing µ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors._refln.include_status_fe Mean path length in millimetres through the crystal for this reflection._refln.mean_path_length_tbar afw The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item _reflns.number_all. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of _reflns.Friedel_coverage is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, _reflns.Friedel_coverage will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage._reflns.Friedel_coverage  The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by _reflns.threshold_expression. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details._reflns.number_gt D The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns.number_gt. These reflections are used in the calculation of _refine.ls_R_factor_gt._reflns.threshold_expression> The code identifying a certain reflection class._reflns_class.code3 Description of each reflection class._reflns_class.descriptionÖ For each reflection class, the smallest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution._reflns_class.d_res_highlaÔ For each reflection class, the largest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution._reflns_class.d_res_lowi€ For each reflection class, the number of significantly intense reflections (see _reflns.threshold_expression) in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details._reflns_class.number_gtr= For each reflection class, the total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details._reflns_class.number_total Û For each reflection class, the residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._reflns_class.R_factor_all I( For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._reflns_class.R_factor_gt³ For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class._reflns_class.R_Fsqd_factor ræ For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class._reflns_class.R_I_factoredn For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. See also _reflns_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class._reflns_class.wR_factor_all A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell._reflns_shell.meanI_over_sigI_gt k Ô The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell._reflns_shell.meanI_over_uI_all,A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell._reflns_shell.meanI_over_uI_gtl— The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell._reflns_shell.number_measured_gtwî The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell._reflns_shell.number_unique_gtÜ! The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell._reflns_shell.percent_possible_gt q The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection._reflns_shell.Rmerge_F_gt rr The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection._reflns_shell.Rmerge_I_gtcô The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system._space_group.crystal_systemtI This is the unique identifier for the SPACE_GROUP category._space_group.id­ The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed._space_group.IT_numberæ Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. _space_group.name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]_space_group.name_Hall% _space_group.name_H-M_alt allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use _space_group.name_Hall or list the symmetry operations._space_group.name_H-M_alt n An arbitrary identifier that uniquely labels each symmetry operation in the list._space_group_symop.idf¼ A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used._space_group_symop.operation_xyz² This must match a particular value of _space_group.id, allowing the symmetry operation to be identified with a particular space group._space_group_symop.sg_idlnŒ The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category._valence_param.atom_1res„ The valence (formal charge) of the first atom whose bond-valence parameters are given in this category._valence_param.atom_1_valence s The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category._valence_param.atom_2st… The valence (formal charge) of the second atom whose bond-valence parameters are given in this category._valence_param.atom_2_valence i© The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R._valence_param.BtenD Details of or comments on the bond-valence parameters._valence_param.detailsuIh An identifier for the valence parameters of a bond between the given atoms._valence_param.idredÆ An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of _valence_ref.id which it must match._valence_param.ref_id ª The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R._valence_param.Ro ‡ An identifier for items in this category. Parent of _valence_param.ref_id, which must have the same value._valence_ref.iden Literature reference from which the valence parameters identified by _valence_param.id were taken._valence_ref.referenceen  descriptionnamei- index_0 V9--item‹ _atom_site.aniso_B[1][1]atom_siteno) _atom_site.aniso_B[1][1]_esdatom_sitenov _atom_site.aniso_B[1][2]atom_siteno  _atom_site.aniso_B[1][2]_esdatom_siteno  _atom_site.aniso_B[1][3]atom_siteno  _atom_site.aniso_B[1][3]_esdatom_sitenor _atom_site.aniso_B[2][2]atom_sitenoR _atom_site.aniso_B[2][2]_esdatom_sitenog _atom_site.aniso_B[2][3]atom_siteno  _atom_site.aniso_B[2][3]_esdatom_sitenol _atom_site.aniso_B[3][3]atom_sitenoj _atom_site.aniso_B[3][3]_esdatom_siteno- _atom_site.aniso_ratioatom_sitenom~i _atom_site.aniso_U[1][1]atom_sitenoi _atom_site.aniso_U[1][1]_esdatom_siteno  _atom_site.aniso_U[1][2]atom_sitenoo _atom_site.aniso_U[1][2]_esdatom_siteno  _atom_site.aniso_U[1][3]atom_siteno  _atom_site.aniso_U[1][3]_esdatom_sitenoo _atom_site.aniso_U[2][2]atom_siteno  _atom_site.aniso_U[2][2]_esdatom_sitenof _atom_site.aniso_U[2][3]atom_sitenoi _atom_site.aniso_U[2][3]_esdatom_sitenoo _atom_site.aniso_U[3][3]atom_siteno  _atom_site.aniso_U[3][3]_esdatom_siteno _atom_site.attached_hydrogensatom_siteno _atom_site.auth_asym_idatom_siteyes $ _geom_angle.atom_site_auth_asym_id_1geom_angleno$ _geom_angle.atom_site_auth_asym_id_2geom_angleno$ _geom_angle.atom_site_auth_asym_id_3geom_angleno# _geom_bond.atom_site_auth_asym_id_1geom_bondnoty# _geom_bond.atom_site_auth_asym_id_2geom_bondnobe& _geom_contact.atom_site_auth_asym_id_1geom_contactno& _geom_contact.atom_site_auth_asym_id_2geom_contactno$ _geom_hbond.atom_site_auth_asym_id_Ageom_hbondno$ _geom_hbond.atom_site_auth_asym_id_Dgeom_hbondno$ _geom_hbond.atom_site_auth_asym_id_Hgeom_hbondno& _geom_torsion.atom_site_auth_asym_id_1geom_torsionno& _geom_torsion.atom_site_auth_asym_id_2geom_torsionno& _geom_torsion.atom_site_auth_asym_id_3geom_torsionno& _geom_torsion.atom_site_auth_asym_id_4geom_torsionno _struct_conf.beg_auth_asym_idstruct_confno.  _struct_conf.end_auth_asym_idstruct_confno  _struct_conn.ptnr1_auth_asym_idstruct_connno _struct_conn.ptnr2_auth_asym_idstruct_connno_struct_mon_nucl.auth_asym_idstruct_mon_nuclno_struct_mon_prot.auth_asym_idstruct_mon_protnoma!_struct_mon_prot_cis.auth_asym_idstruct_mon_prot_cisnoem$_struct_ncs_dom_lim.beg_auth_asym_idstruct_ncs_dom_limno$_struct_ncs_dom_lim.end_auth_asym_idstruct_ncs_dom_limno$_struct_sheet_range.beg_auth_asym_idstruct_sheet_rangeno$_struct_sheet_range.end_auth_asym_idstruct_sheet_rangeno_struct_site_gen.auth_asym_idstruct_site_gennogu _atom_site.auth_atom_idatom_siteno $ _geom_angle.atom_site_auth_atom_id_1geom_angleno$ _geom_angle.atom_site_auth_atom_id_2geom_angleno$ _geom_angle.atom_site_auth_atom_id_3geom_angleno# _geom_bond.atom_site_auth_atom_id_1geom_bondnose# _geom_bond.atom_site_auth_atom_id_2geom_bondnos.& _geom_contact.atom_site_auth_atom_id_1geom_contactno& _geom_contact.atom_site_auth_atom_id_2geom_contactno$ _geom_hbond.atom_site_auth_atom_id_Ageom_hbondno$ _geom_hbond.atom_site_auth_atom_id_Dgeom_hbondno$ _geom_hbond.atom_site_auth_atom_id_Hgeom_hbondno& _geom_torsion.atom_site_auth_atom_id_1geom_torsionno& _geom_torsion.atom_site_auth_atom_id_2geom_torsionno& _geom_torsion.atom_site_auth_atom_id_3geom_torsionno& _geom_torsion.atom_site_auth_atom_id_4geom_torsionno _struct_conn.ptnr1_auth_atom_idstruct_connno _struct_conn.ptnr2_auth_atom_idstruct_connno,_struct_sheet_hbond.range_1_beg_auth_atom_idstruct_sheet_hbondno,_struct_sheet_hbond.range_1_end_auth_atom_idstruct_sheet_hbondno,_struct_sheet_hbond.range_2_beg_auth_atom_idstruct_sheet_hbondno,_struct_sheet_hbond.range_2_end_auth_atom_idstruct_sheet_hbondno_struct_site_gen.auth_atom_idstruct_site_gennof  _atom_site.auth_comp_idatom_siteno $ _geom_angle.atom_site_auth_comp_id_1geom_angleno$ _geom_angle.atom_site_auth_comp_id_2geom_angleno$ _geom_angle.atom_site_auth_comp_id_3geom_angleno# _geom_bond.atom_site_auth_comp_id_1geom_bondno # _geom_bond.atom_site_auth_comp_id_2geom_bondnoat& _geom_contact.atom_site_auth_comp_id_1geom_contactno& _geom_contact.atom_site_auth_comp_id_2geom_contactno$ _geom_hbond.atom_site_auth_comp_id_Ageom_hbondno$ _geom_hbond.atom_site_auth_comp_id_Dgeom_hbondno$ _geom_hbond.atom_site_auth_comp_id_Hgeom_hbondno& _geom_torsion.atom_site_auth_comp_id_1geom_torsionno& _geom_torsion.atom_site_auth_comp_id_2geom_torsionno& _geom_torsion.atom_site_auth_comp_id_3geom_torsionno& _geom_torsion.atom_site_auth_comp_id_4geom_torsionno _struct_conf.beg_auth_comp_idstruct_confno  _struct_conf.end_auth_comp_idstruct_confnoay _struct_conn.ptnr1_auth_comp_idstruct_connno _struct_conn.ptnr2_auth_comp_idstruct_connno_struct_mon_nucl.auth_comp_idstruct_mon_nuclno_g_struct_mon_prot.auth_comp_idstruct_mon_protnotc!_struct_mon_prot_cis.auth_comp_idstruct_mon_prot_cisnoym$_struct_ncs_dom_lim.beg_auth_comp_idstruct_ncs_dom_limno$_struct_ncs_dom_lim.end_auth_comp_idstruct_ncs_dom_limno$_struct_sheet_range.beg_auth_comp_idstruct_sheet_rangeno$_struct_sheet_range.end_auth_comp_idstruct_sheet_rangeno_struct_site_gen.auth_comp_idstruct_site_gennom  _atom_site.auth_seq_idatom_sitenogiv# _geom_angle.atom_site_auth_seq_id_1geom_angleno# _geom_angle.atom_site_auth_seq_id_2geom_angleno # _geom_angle.atom_site_auth_seq_id_3geom_anglenot" _geom_bond.atom_site_auth_seq_id_1geom_bondno Th" _geom_bond.atom_site_auth_seq_id_2geom_bondno % _geom_contact.atom_site_auth_seq_id_1geom_contactno.% _geom_contact.atom_site_auth_seq_id_2geom_contactnor# _geom_hbond.atom_site_auth_seq_id_Ageom_hbondno)# _geom_hbond.atom_site_auth_seq_id_Dgeom_hbondnoR# _geom_hbond.atom_site_auth_seq_id_Hgeom_hbondnom% _geom_torsion.atom_site_auth_seq_id_1geom_torsionno% _geom_torsion.atom_site_auth_seq_id_2geom_torsionnod% _geom_torsion.atom_site_auth_seq_id_3geom_torsionno% _geom_torsion.atom_site_auth_seq_id_4geom_torsionno  _struct_conf.beg_auth_seq_idstruct_confnoers _struct_conf.end_auth_seq_idstruct_confnoch  _struct_conn.ptnr1_auth_seq_idstruct_connno  _struct_conn.ptnr2_auth_seq_idstruct_connno _struct_mon_nucl.auth_seq_idstruct_mon_nuclnois _struct_mon_prot.auth_seq_idstruct_mon_protno _struct_mon_prot_cis.auth_seq_idstruct_mon_prot_cisno #_struct_ncs_dom_lim.beg_auth_seq_idstruct_ncs_dom_limno_#_struct_ncs_dom_lim.end_auth_seq_idstruct_ncs_dom_limnoa+_struct_sheet_hbond.range_1_beg_auth_seq_idstruct_sheet_hbondnoe+_struct_sheet_hbond.range_1_end_auth_seq_idstruct_sheet_hbondno +_struct_sheet_hbond.range_2_beg_auth_seq_idstruct_sheet_hbondno+_struct_sheet_hbond.range_2_end_auth_seq_idstruct_sheet_hbondno]#_struct_sheet_range.beg_auth_seq_idstruct_sheet_rangeno#_struct_sheet_range.end_auth_seq_idstruct_sheet_rangenoo_struct_site_gen.auth_seq_idstruct_site_gennoiso _atom_site.B_equiv_geom_meanatom_sitenoo _atom_site.B_equiv_geom_mean_esdatom_siteno] _atom_site.B_iso_or_equivatom_siteno _atom_site.B_iso_or_equiv_esdatom_siteno _atom_site.calc_attached_atomatom_siteno _atom_site.calc_flagatom_siteno3 _atom_site.Cartn_xatom_sitenoe.a _atom_site.Cartn_x_esdatom_sitenoe.a _atom_site.Cartn_yatom_siteno_si _atom_site.Cartn_y_esdatom_sitenoato _atom_site.Cartn_zatom_siteno _atom_site.Cartn_z_esdatom_siteno _atom_site.chemical_conn_numberatom_sitenoto _atom_site.constraintsatom_siteno _atom_site.detailsatom_siteno _atom_site.disorder_assemblyatom_siteno _atom_site.disorder_groupatom_siteno _atom_site.footnote_idatom_siteno _atom_site.fract_xatom_siteno _atom_site.fract_x_esdatom_sitenono _atom_site.fract_yatom_sitenoato _atom_site.fract_y_esdatom_sitenoom_ _atom_site.fract_zatom_siteno_au _atom_site.fract_z_esdatom_sitenole. _atom_site.group_PDBatom_siteno _atom_site.idatom_siteyeseom_atom_site_anisotrop.idatom_site_anisotropyesom_ _geom_angle.atom_site_id_1geom_angleyesi _geom_angle.atom_site_id_2geom_angleyes_ _geom_angle.atom_site_id_3geom_angleyesc _geom_bond.atom_site_id_1geom_bondyes _geom_bond.atom_site_id_2geom_bondyes _geom_contact.atom_site_id_1geom_contactyes _geom_contact.atom_site_id_2geom_contactyeso _geom_hbond.atom_site_id_Ageom_hbondyese _geom_hbond.atom_site_id_Dgeom_hbondyesh _geom_hbond.atom_site_id_Hgeom_hbondyest _geom_torsion.atom_site_id_1geom_torsionyeso _geom_torsion.atom_site_id_2geom_torsionyes _geom_torsion.atom_site_id_3geom_torsionyes _geom_torsion.atom_site_id_4geom_torsionyes _atom_site.label_alt_idatom_siteyes _atom_site.label_asym_idatom_siteyes _atom_site.label_atom_idatom_siteyes _atom_site.label_comp_idatom_siteyes _atom_site.label_entity_idatom_siteyesot _atom_site.label_seq_idatom_siteyes _atom_site.occupancyatom_sitenon _atom_site.occupancy_esdatom_siteno_ _atom_site.restraintsatom_siteno _atom_site.symmetry_multiplicityatom_siteno _atom_site.thermal_displace_typeatom_sitenot _atom_site.type_symbolatom_siteyes_i _atom_site.U_equiv_geom_meanatom_sitenom _atom_site.U_equiv_geom_mean_esdatom_sitenoa _atom_site.U_iso_or_equivatom_siteno _atom_site.U_iso_or_equiv_esdatom_siteno _atom_site.Wyckoff_symbolatom_siteno_atom_site_anisotrop.B[1][1]atom_site_anisotropno _atom_site_anisotrop.B[1][1]_esdatom_site_anisotropno_co_atom_site_anisotrop.B[1][2]atom_site_anisotropno_co _atom_site_anisotrop.B[1][2]_esdatom_site_anisotropnond._atom_site_anisotrop.B[1][3]atom_site_anisotropnotom _atom_site_anisotrop.B[1][3]_esdatom_site_anisotropno_au_atom_site_anisotrop.B[2][2]atom_site_anisotropnouth _atom_site_anisotrop.B[2][2]_esdatom_site_anisotropnoato_atom_site_anisotrop.B[2][3]atom_site_anisotropnoato _atom_site_anisotrop.B[2][3]_esdatom_site_anisotropno_id_atom_site_anisotrop.B[3][3]atom_site_anisotropnoruc _atom_site_anisotrop.B[3][3]_esdatom_site_anisotropno_atom_site_anisotrop.ratioatom_site_anisotropnos _atom_site_anisotrop.type_symbolatom_site_anisotropyesid_atom_site_anisotrop.U[1][1]atom_site_anisotropnoeg_ _atom_site_anisotrop.U[1][1]_esdatom_site_anisotropnoang_atom_site_anisotrop.U[1][2]atom_site_anisotropnoite _atom_site_anisotrop.U[1][2]_esdatom_site_anisotropnoomp_atom_site_anisotrop.U[1][3]atom_site_anisotropnod_1 _atom_site_anisotrop.U[1][3]_esdatom_site_anisotropnoang_atom_site_anisotrop.U[2][2]atom_site_anisotropnoeno _atom_site_anisotrop.U[2][2]_esdatom_site_anisotropno_atom_site_anisotrop.U[2][3]atom_site_anisotropno _atom_site_anisotrop.U[2][3]_esdatom_site_anisotropno_atom_site_anisotrop.U[3][3]atom_site_anisotropno _atom_site_anisotrop.U[3][3]_esdatom_site_anisotropno_hb _atom_sites.entry_idatom_sitesyes% _atom_sites.Cartn_transf_matrix[1][1]atom_sitesno% _atom_sites.Cartn_transf_matrix[1][2]atom_sitesno% _atom_sites.Cartn_transf_matrix[1][3]atom_sitesno% _atom_sites.Cartn_transf_matrix[2][1]atom_sitesno% _atom_sites.Cartn_transf_matrix[2][2]atom_sitesno% _atom_sites.Cartn_transf_matrix[2][3]atom_sitesnoct_% _atom_sites.Cartn_transf_matrix[3][1]atom_sitesnoptn% _atom_sites.Cartn_transf_matrix[3][2]atom_sitesnoth_% _atom_sites.Cartn_transf_matrix[3][3]atom_sitesnostr" _atom_sites.Cartn_transf_vector[1]atom_sitesnotr" _atom_sites.Cartn_transf_vector[2]atom_sitesno_i" _atom_sites.Cartn_transf_vector[3]atom_sitesnog_ _atom_sites.Cartn_transform_axesatom_sitesno% _atom_sites.fract_transf_matrix[1][1]atom_sitesnoct_% _atom_sites.fract_transf_matrix[1][2]atom_sitesnostr% _atom_sites.fract_transf_matrix[1][3]atom_sitesno% _atom_sites.fract_transf_matrix[2][1]atom_sitesnoato% _atom_sites.fract_transf_matrix[2][2]atom_sitesnosit% _atom_sites.fract_transf_matrix[2][3]atom_sitesno_au% _atom_sites.fract_transf_matrix[3][1]atom_sitesnoh_s% _atom_sites.fract_transf_matrix[3][2]atom_sitesno_id% _atom_sites.fract_transf_matrix[3][3]atom_sitesno2ge" _atom_sites.fract_transf_vector[1]atom_sitesnod_" _atom_sites.fract_transf_vector[2]atom_sitesnoeq" _atom_sites.fract_transf_vector[3]atom_sitesno_s _atom_sites.solution_primaryatom_sitesno _atom_sites.solution_secondaryatom_sitesnoom _atom_sites.solution_hydrogensatom_sitesnoio_atom_sites_alt.detailsatom_sites_altno_atom_sites_alt.idatom_sites_altyesd_atom_sites_alt_gen.alt_idatom_sites_alt_genyeso$ _geom_angle.atom_site_label_alt_id_1geom_angleno$ _geom_angle.atom_site_label_alt_id_2geom_angleno$ _geom_angle.atom_site_label_alt_id_3geom_angleno# _geom_bond.atom_site_label_alt_id_1geom_bondno# _geom_bond.atom_site_label_alt_id_2geom_bondno& _geom_contact.atom_site_label_alt_id_1geom_contactno& _geom_contact.atom_site_label_alt_id_2geom_contactno$ _geom_hbond.atom_site_label_alt_id_Ageom_hbondno$ _geom_hbond.atom_site_label_alt_id_Dgeom_hbondno$ _geom_hbond.atom_site_label_alt_id_Hgeom_hbondno& _geom_torsion.atom_site_label_alt_id_1geom_torsionno& _geom_torsion.atom_site_label_alt_id_2geom_torsionno& _geom_torsion.atom_site_label_alt_id_3geom_torsionno& _geom_torsion.atom_site_label_alt_id_4geom_torsionno _struct_conn.ptnr1_label_alt_idstruct_connno _struct_conn.ptnr2_label_alt_idstruct_connno_struct_mon_nucl.label_alt_idstruct_mon_nuclyesc_struct_mon_prot.label_alt_idstruct_mon_protyesu!_struct_mon_prot_cis.label_alt_idstruct_mon_prot_cisyeso$_struct_ncs_dom_lim.beg_label_alt_idstruct_ncs_dom_limyes$_struct_ncs_dom_lim.end_label_alt_idstruct_ncs_dom_limyesqui_struct_site_gen.label_alt_idstruct_site_genyeso_atom_sites_alt_ens.detailsatom_sites_alt_ensno_atom_sites_alt_ens.idatom_sites_alt_ensyeso_atom_sites_alt_gen.ens_idatom_sites_alt_genyesn_atom_sites_footnote.idatom_sites_footnoteyesten_atom_sites_footnote.textatom_sites_footnoteno" _atom_type.analytical_mass_percentatom_typeno_si _atom_type.descriptionatom_typeno _atom_type.number_in_cellatom_typeno _atom_type.oxidation_numberatom_typenosi _atom_type.radius_bondatom_typenoato _atom_type.radius_contactatom_typeno _atom_type.scat_Cromer_Mann_a1atom_typenoe.f _atom_type.scat_Cromer_Mann_a2atom_typenodat _atom_type.scat_Cromer_Mann_a3atom_typenoato _atom_type.scat_Cromer_Mann_a4atom_typeno _atom_type.scat_Cromer_Mann_b1atom_typenoato _atom_type.scat_Cromer_Mann_b2atom_typenoe.g _atom_type.scat_Cromer_Mann_b3atom_typenoeye _atom_type.scat_Cromer_Mann_b4atom_typenootr _atom_type.scat_Cromer_Mann_catom_typeno _atom_type.scat_dispersion_imagatom_typenole _atom_type.scat_dispersion_realatom_typenosc _atom_type.scat_length_neutronatom_typeno _atom_type.scat_sourceatom_typeno _atom_type.scat_versus_stol_listatom_typeno _atom_type.symbolatom_typeyeseom_chemical_conn_atom.type_symbolchemical_conn_atomyes_chem_comp_atom.type_symbolchem_comp_atomyes&_phasing_MIR_der_site.atom_type_symbolphasing_MIR_der_siteyessio_audit.creation_dateauditno_audit.creation_methodauditnoes_audit.revision_idaudityes_3_audit.update_recordauditnoo _audit_author.addressaudit_authornoo _audit_author.nameaudit_authoryesato _audit_conform.dict_locationaudit_conformnol _audit_conform.dict_nameaudit_conformyes _audit_conform.dict_versionaudit_conformyes__audit_contact_author.addressaudit_contact_authorno_audit_contact_author.emailaudit_contact_authornoato_audit_contact_author.faxaudit_contact_authornor_audit_contact_author.nameaudit_contact_authoryestom_audit_contact_author.phoneaudit_contact_authornonot_cell.angle_alphacellnot_cell.angle_alpha_esdcellnou_cell.angle_betacellno_cell.angle_beta_esdcellnooa_cell.angle_gammacellnoi_cell.angle_gamma_esdcellnoo_cell.entry_idcellyes _cell.detailscellnoo_cell.formula_units_Zcellno]_cell.length_acellno_cell.length_a_esdcellno_cell.length_bcellno_cell.length_b_esdcellno_cell.length_ccellno_cell.length_c_esdcellno _cell.volumecellno_a_cell.volume_esdcellnoom _cell.Z_PDBcellnorop_cell_measurement.entry_idcell_measurementyese_a_cell_measurement.pressurecell_measurementno_cell_measurement.pressure_esdcell_measurementno_cell_measurement.radiationcell_measurementno_cell_measurement.reflns_usedcell_measurementnod_cell_measurement.tempcell_measurementno_cell_measurement.temp_esdcell_measurementno_cell_measurement.theta_maxcell_measurementnorat_cell_measurement.theta_mincell_measurementnotyp_cell_measurement.wavelengthcell_measurementnoso_cell_measurement_refln.index_hcell_measurement_reflnyes_cell_measurement_refln.index_kcell_measurement_reflnyes_cell_measurement_refln.index_lcell_measurement_reflnyes_cell_measurement_refln.thetacell_measurement_reflnnoU[1 _chem_comp.formulachem_compnoato _chem_comp.formula_weightchem_compno _chem_comp.idchem_compyes[2]" _chem_comp.mon_nstd_parent_comp_idchem_compnoU[2_chem_comp_atom.comp_idchem_comp_atomyes_chem_comp_angle.comp_idchem_comp_angleyes_chem_comp_bond.comp_idchem_comp_bondyes_chem_comp_chir.comp_idchem_comp_chiryes_chem_comp_chir_atom.comp_idchem_comp_chir_atomyesit_chem_comp_plane.comp_idchem_comp_planeyesit_chem_comp_plane_atom.comp_idchem_comp_plane_atomyes _chem_comp_tor.comp_idchem_comp_toryesx[_chem_comp_tor_value.comp_idchem_comp_tor_valueyesx[_entity_poly_seq.mon_identity_poly_seqyesnsf% _geom_angle.atom_site_label_comp_id_1geom_anglenonsf% _geom_angle.atom_site_label_comp_id_2geom_anglenonsf% _geom_angle.atom_site_label_comp_id_3geom_anglenonsf$ _geom_bond.atom_site_label_comp_id_1geom_bondnor$ _geom_bond.atom_site_label_comp_id_2geom_bondnot' _geom_contact.atom_site_label_comp_id_1geom_contactno_tr' _geom_contact.atom_site_label_comp_id_2geom_contactnovec% _geom_hbond.atom_site_label_comp_id_Ageom_hbondnoor[% _geom_hbond.atom_site_label_comp_id_Dgeom_hbondnotom% _geom_hbond.atom_site_label_comp_id_Hgeom_hbondno_si' _geom_torsion.atom_site_label_comp_id_1geom_torsionnoesn' _geom_torsion.atom_site_label_comp_id_2geom_torsionno' _geom_torsion.atom_site_label_comp_id_3geom_torsionno' _geom_torsion.atom_site_label_comp_id_4geom_torsionno _struct_conf.beg_label_comp_idstruct_confyes _struct_conf.end_label_comp_idstruct_confyes _struct_conn.ptnr1_label_comp_idstruct_connyesto _struct_conn.ptnr2_label_comp_idstruct_connyes[3_struct_mon_nucl.label_comp_idstruct_mon_nuclyes_struct_mon_prot.label_comp_idstruct_mon_protyes"_struct_mon_prot_cis.label_comp_idstruct_mon_prot_cisyes%_struct_ncs_dom_lim.beg_label_comp_idstruct_ncs_dom_limyes%_struct_ncs_dom_lim.end_label_comp_idstruct_ncs_dom_limyess._struct_ref_seq_dif.db_mon_idstruct_ref_seq_difyesta_struct_ref_seq_dif.mon_idstruct_ref_seq_difyess%_struct_sheet_range.beg_label_comp_idstruct_sheet_rangeyes%_struct_sheet_range.end_label_comp_idstruct_sheet_rangeyes_struct_site_gen.label_comp_idstruct_site_genyes _chem_comp.model_detailschem_compno _chem_comp.model_erfchem_compnog _chem_comp.model_sourcechem_compnoab _chem_comp.mon_nstd_classchem_compno _chem_comp.mon_nstd_detailschem_compno _chem_comp.mon_nstd_flagchem_compnoo _chem_comp.mon_nstd_parentchem_compnoeom _chem_comp.namechem_compnoit _chem_comp.number_atoms_allchem_compnod. _chem_comp.number_atoms_nhchem_compnogeo _chem_comp.one_letter_codechem_compno _chem_comp.three_letter_codechem_compnoi _chem_comp.typechem_compyes__chem_comp_link.type_comp_1chem_comp_linkyes_chem_comp_link.type_comp_2chem_comp_linkyes_chem_comp_angle.atom_id_1chem_comp_angleyes_chem_comp_angle.atom_id_2chem_comp_angleyes_chem_comp_angle.atom_id_3chem_comp_angleyes_chem_comp_angle.value_anglechem_comp_anglenostr _chem_comp_angle.value_angle_esdchem_comp_angleno_chem_comp_angle.value_distchem_comp_angleno_chem_comp_angle.value_dist_esdchem_comp_angleno_chem_comp_atom.alt_atom_idchem_comp_atomnor_chem_comp_atom.atom_idchem_comp_atomyes_chem_comp_bond.atom_id_1chem_comp_bondyess._chem_comp_bond.atom_id_2chem_comp_bondyesn._chem_comp_chir.atom_idchem_comp_chiryes_chem_comp_chir_atom.atom_idchem_comp_chir_atomyesot_chem_comp_plane_atom.atom_idchem_comp_plane_atomyes _chem_comp_tor.atom_id_1chem_comp_toryes _chem_comp_tor.atom_id_2chem_comp_toryes _chem_comp_tor.atom_id_3chem_comp_toryes _chem_comp_tor.atom_id_4chem_comp_toryes% _geom_angle.atom_site_label_atom_id_1geom_anglenoeno% _geom_angle.atom_site_label_atom_id_2geom_angleno% _geom_angle.atom_site_label_atom_id_3geom_angleno$ _geom_bond.atom_site_label_atom_id_1geom_bondnoo$ _geom_bond.atom_site_label_atom_id_2geom_bondnoy' _geom_contact.atom_site_label_atom_id_1geom_contactnorom' _geom_contact.atom_site_label_atom_id_2geom_contactno3at% _geom_hbond.atom_site_label_atom_id_Ageom_hbondnopen% _geom_hbond.atom_site_label_atom_id_Dgeom_hbondno% _geom_hbond.atom_site_label_atom_id_Hgeom_hbondno' _geom_torsion.atom_site_label_atom_id_1geom_torsionnoe.s' _geom_torsion.atom_site_label_atom_id_2geom_torsionnoeat' _geom_torsion.atom_site_label_atom_id_3geom_torsionnono' _geom_torsion.atom_site_label_atom_id_4geom_torsionnoica _struct_conn.ptnr1_label_atom_idstruct_connyeshe _struct_conn.ptnr2_label_atom_idstruct_connyesng-_struct_sheet_hbond.range_1_beg_label_atom_idstruct_sheet_hbondyesat-_struct_sheet_hbond.range_1_end_label_atom_idstruct_sheet_hbondyesud-_struct_sheet_hbond.range_2_beg_label_atom_idstruct_sheet_hbondyes-_struct_sheet_hbond.range_2_end_label_atom_idstruct_sheet_hbondyesye_struct_site_gen.label_atom_idstruct_site_genyes_chem_comp_atom.chargechem_comp_atomnoes_chem_comp_atom.model_Cartn_xchem_comp_atomno!_chem_comp_atom.model_Cartn_x_esdchem_comp_atomno_chem_comp_atom.model_Cartn_ychem_comp_atomnoato!_chem_comp_atom.model_Cartn_y_esdchem_comp_atomno_chem_comp_atom.model_Cartn_zchem_comp_atomnotom!_chem_comp_atom.model_Cartn_z_esdchem_comp_atomnonot_chem_comp_atom.partial_chargechem_comp_atomnoan_chem_comp_atom.substruct_codechem_comp_atomno_chem_comp_bond.value_orderchem_comp_bondnol_chem_comp_bond.value_distchem_comp_bondnoel_chem_comp_bond.value_dist_esdchem_comp_bondnoel_chem_comp_chir.atom_configchem_comp_chirno]_chem_comp_chir.idchem_comp_chiryes_chem_comp_chir_atom.chir_idchem_comp_chir_atomyes 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_diffrn_standard_refln.diffrn_iddiffrn_standard_reflnyes_diffrn_standards.diffrn_iddiffrn_standardsyes_diffrn_attenuator.codediffrn_attenuatoryes_diffrn_attenuator.scalediffrn_attenuatorno_diffrn_detector.detailsdiffrn_detectorno_diffrn_detector.detectordiffrn_detectornolu_diffrn_detector.typediffrn_detectorno_t_diffrn_measurement.detailsdiffrn_measurementnoi_diffrn_measurement.devicediffrn_measurementnoco"_diffrn_measurement.device_detailsdiffrn_measurementnohe_diffrn_measurement.device_typediffrn_measurementnoo_diffrn_measurement.methoddiffrn_measurementno$_diffrn_measurement.specimen_supportdiffrn_measurementno_diffrn_orient_matrix.typediffrn_orient_matrixno_diffrn_orient_matrix.UB[1][1]diffrn_orient_matrixno_diffrn_orient_matrix.UB[1][2]diffrn_orient_matrixno_diffrn_orient_matrix.UB[1][3]diffrn_orient_matrixno_diffrn_orient_matrix.UB[2][1]diffrn_orient_matrixno_diffrn_orient_matrix.UB[2][2]diffrn_orient_matrixno_diffrn_orient_matrix.UB[2][3]diffrn_orient_matrixno_diffrn_orient_matrix.UB[3][1]diffrn_orient_matrixno_diffrn_orient_matrix.UB[3][2]diffrn_orient_matrixno_diffrn_orient_matrix.UB[3][3]diffrn_orient_matrixno_diffrn_orient_refln.angle_chidiffrn_orient_reflnno _diffrn_orient_refln.angle_kappadiffrn_orient_reflnnoica _diffrn_orient_refln.angle_omegadiffrn_orient_reflnno.st_diffrn_orient_refln.angle_phidiffrn_orient_reflnnoe_diffrn_orient_refln.angle_psidiffrn_orient_reflnnor _diffrn_orient_refln.angle_thetadiffrn_orient_reflnnonoo_diffrn_orient_refln.index_hdiffrn_orient_reflnyesio_diffrn_orient_refln.index_kdiffrn_orient_reflnyesci_diffrn_orient_refln.index_ldiffrn_orient_reflnyes_diffrn_radiation.collimationdiffrn_radiationno_diffrn_radiation.filter_edgediffrn_radiationnoi_diffrn_radiation.inhomogeneitydiffrn_radiationnono_diffrn_radiation.monochromatordiffrn_radiationno_diffrn_radiation.polarisn_normdiffrn_radiationnoion _diffrn_radiation.polarisn_ratiodiffrn_radiationnohe_diffrn_radiation.probediffrn_radiationnoory_diffrn_radiation.typediffrn_radiationno_diffrn_radiation.xray_symboldiffrn_radiationno_diffrn_radiation.wavelength_iddiffrn_radiationyesna_diffrn_radiation_wavelength.iddiffrn_radiation_wavelengthyes _diffrn_refln.wavelength_iddiffrn_reflnyesit_refln.wavelength_idreflnyes'_diffrn_radiation_wavelength.wavelengthdiffrn_radiation_wavelengthyes_diffrn_radiation_wavelength.wtdiffrn_radiation_wavelengthno _diffrn_refln.angle_chidiffrn_reflnnoonn _diffrn_refln.angle_kappadiffrn_reflnno _diffrn_refln.angle_omegadiffrn_reflnno _diffrn_refln.angle_phidiffrn_reflnno _diffrn_refln.angle_psidiffrn_reflnno _diffrn_refln.angle_thetadiffrn_reflnno _diffrn_refln.attenuator_codediffrn_reflnno _diffrn_refln.counts_bg_1diffrn_reflnno _diffrn_refln.counts_bg_2diffrn_reflnno _diffrn_refln.counts_netdiffrn_reflnnoom _diffrn_refln.counts_peakdiffrn_reflnnom _diffrn_refln.counts_totaldiffrn_reflnno _diffrn_refln.detect_slit_horizdiffrn_reflnnocom _diffrn_refln.detect_slit_vertdiffrn_reflnno _diffrn_refln.elapsed_timediffrn_reflnno _diffrn_refln.iddiffrn_reflnyesa _diffrn_refln.index_hdiffrn_reflnyes _diffrn_refln.index_kdiffrn_reflnyes _diffrn_refln.index_ldiffrn_reflnyes _diffrn_refln.intensity_netdiffrn_reflnno_PD _diffrn_refln.intensity_sigmadiffrn_reflnnos _diffrn_refln.scale_group_codediffrn_reflnyesdat _diffrn_refln.scan_modediffrn_reflnno _diffrn_refln.scan_mode_backgddiffrn_reflnno _diffrn_refln.scan_ratediffrn_reflnno[3] _diffrn_refln.scan_time_backgddiffrn_reflnno _diffrn_refln.scan_widthdiffrn_reflnnoat _diffrn_refln.sint_over_lambdadiffrn_reflnno _diffrn_refln.standard_codediffrn_reflnyesxn _diffrn_refln.wavelengthdiffrn_reflnnota _diffrn_reflns.av_R_equivalentsdiffrn_reflnsno[3" _diffrn_reflns.av_sigmaI_over_netIdiffrn_reflnsnoori _diffrn_reflns.limit_h_maxdiffrn_reflnsno_PD _diffrn_reflns.limit_h_mindiffrn_reflnsno _diffrn_reflns.limit_k_maxdiffrn_reflnsnoixn _diffrn_reflns.limit_k_mindiffrn_reflnsnoata _diffrn_reflns.limit_l_maxdiffrn_reflnsnosca _diffrn_reflns.limit_l_mindiffrn_reflnsno_PD _diffrn_reflns.numberdiffrn_reflnsno _diffrn_reflns.reduction_processdiffrn_reflnsnoi _diffrn_reflns.theta_maxdiffrn_reflnsnoe _diffrn_reflns.theta_mindiffrn_reflnsnoa" _diffrn_reflns.transf_matrix[1][1]diffrn_reflnsnorix" _diffrn_reflns.transf_matrix[1][2]diffrn_reflnsno_ma" _diffrn_reflns.transf_matrix[1][3]diffrn_reflnsno_PD" _diffrn_reflns.transf_matrix[2][1]diffrn_reflnsnobas" _diffrn_reflns.transf_matrix[2][2]diffrn_reflnsnodat" _diffrn_reflns.transf_matrix[2][3]diffrn_reflnsno" _diffrn_reflns.transf_matrix[3][1]diffrn_reflnsno" _diffrn_reflns.transf_matrix[3][2]diffrn_reflnsnoixn" _diffrn_reflns.transf_matrix[3][3]diffrn_reflnsnok_a_diffrn_scale_group.codediffrn_scale_groupyeso_b_diffrn_scale_group.I_netdiffrn_scale_groupnonob _diffrn_source.currentdiffrn_sourcenovno _diffrn_source.detailsdiffrn_sourcenose_ _diffrn_source.powerdiffrn_sourcenoy _diffrn_source.sizediffrn_sourcenore _diffrn_source.sourcediffrn_sourceno _diffrn_source.targetdiffrn_sourceno _diffrn_source.typediffrn_sourcenoPD _diffrn_source.voltagediffrn_sourcenoaba_diffrn_standard_refln.codediffrn_standard_reflnyesv_diffrn_standard_refln.index_hdiffrn_standard_reflnyesec_diffrn_standard_refln.index_kdiffrn_standard_reflnyesre_diffrn_standard_refln.index_ldiffrn_standard_reflnyeso_diffrn_standards.decay_%diffrn_standardsno _diffrn_standards.interval_countdiffrn_standardsno_diffrn_standards.interval_timediffrn_standardsno_li_diffrn_standards.numberdiffrn_standardsnotv_diffrn_standards.scale_sigmadiffrn_standardsno_entity.detailsentitynoo_entity.formula_weightentitynoff _entity.identityyes__entity_keywords.entity_identity_keywordsyes _entity_link.entity_id_1entity_linkyes _entity_link.entity_id_2entity_linkyes_entity_name_com.entity_identity_name_comyes_entity_name_sys.entity_identity_name_sysyes _entity_poly.entity_identity_polyyes_entity_poly_seq.entity_identity_poly_seqyes_entity_src_gen.entity_identity_src_genyesie_entity_src_nat.entity_identity_src_natyesif _struct_asym.entity_idstruct_asymyes _struct_ref.entity_idstruct_refyes_entity.src_methodentityno_r _entity.typeentityno_entity_keywords.textentity_keywordsyesn _entity_link.detailsentity_linkno _entity_link.entity_seq_num_1entity_linkno _entity_link.entity_seq_num_2entity_linkno_entity_name_com.nameentity_name_comyes_entity_name_sys.nameentity_name_sysyesn_entity_name_sys.systementity_name_sysno _entity_poly.nstd_chiralityentity_polyno _entity_poly.nstd_linkageentity_polynofr _entity_poly.nstd_monomerentity_polynovi _entity_poly.number_of_monomersentity_polyno _entity_poly.typeentity_polyno _entity_poly.type_detailsentity_polynooo_entity_poly_seq.heteroentity_poly_seqno_entity_poly_seq.numentity_poly_seqyesup$ _geom_angle.atom_site_label_seq_id_1geom_angleno$ _geom_angle.atom_site_label_seq_id_2geom_angleno$ _geom_angle.atom_site_label_seq_id_3geom_angleno# _geom_bond.atom_site_label_seq_id_1geom_bondno_m# _geom_bond.atom_site_label_seq_id_2geom_bondnoie& _geom_contact.atom_site_label_seq_id_1geom_contactno& _geom_contact.atom_site_label_seq_id_2geom_contactno$ _geom_hbond.atom_site_label_seq_id_Ageom_hbondno$ _geom_hbond.atom_site_label_seq_id_Dgeom_hbondno$ _geom_hbond.atom_site_label_seq_id_Hgeom_hbondno& _geom_torsion.atom_site_label_seq_id_1geom_torsionno& _geom_torsion.atom_site_label_seq_id_2geom_torsionno& _geom_torsion.atom_site_label_seq_id_3geom_torsionno& _geom_torsion.atom_site_label_seq_id_4geom_torsionno _struct_conf.beg_label_seq_idstruct_confyese _struct_conf.end_label_seq_idstruct_confyes_ _struct_conn.ptnr1_label_seq_idstruct_connyesn_o _struct_conn.ptnr2_label_seq_idstruct_connyesiff_struct_mon_nucl.label_seq_idstruct_mon_nuclyesk_struct_mon_prot.label_seq_idstruct_mon_protyesd!_struct_mon_prot_cis.label_seq_idstruct_mon_prot_cisyeso$_struct_ncs_dom_lim.beg_label_seq_idstruct_ncs_dom_limyesadi$_struct_ncs_dom_lim.end_label_seq_idstruct_ncs_dom_limyesno_struct_ref_seq.seq_align_begstruct_ref_seqyesnn_struct_ref_seq.seq_align_endstruct_ref_seqyesat_struct_ref_seq_dif.seq_numstruct_ref_seq_difyes,_struct_sheet_hbond.range_1_beg_label_seq_idstruct_sheet_hbondyes,_struct_sheet_hbond.range_1_end_label_seq_idstruct_sheet_hbondyesy_s,_struct_sheet_hbond.range_2_beg_label_seq_idstruct_sheet_hbondyesiat,_struct_sheet_hbond.range_2_end_label_seq_idstruct_sheet_hbondyeshye$_struct_sheet_range.beg_label_seq_idstruct_sheet_rangeyes$_struct_sheet_range.end_label_seq_idstruct_sheet_rangeyesgth_struct_site_gen.label_seq_idstruct_site_genyesf$_entity_src_gen.gene_src_common_nameentity_src_genno _entity_src_gen.gene_src_detailsentity_src_genno_entity_src_gen.gene_src_genusentity_src_gennofl _entity_src_gen.gene_src_speciesentity_src_genno_entity_src_gen.gene_src_strainentity_src_gennor_entity_src_gen.gene_src_tissueentity_src_gennol(_entity_src_gen.gene_src_tissue_fractionentity_src_genno$_entity_src_gen.host_org_common_nameentity_src_genno _entity_src_gen.host_org_detailsentity_src_genno_entity_src_gen.host_org_genusentity_src_gennots _entity_src_gen.host_org_speciesentity_src_genno_entity_src_gen.host_org_strainentity_src_gennor_entity_src_gen.plasmid_detailsentity_src_gennon_entity_src_gen.plasmid_nameentity_src_genno_entity_src_nat.common_nameentity_src_natyes_entity_src_nat.detailsentity_src_natno_entity_src_nat.genusentity_src_natyes_entity_src_nat.speciesentity_src_natyes_entity_src_nat.strainentity_src_natyes_entity_src_nat.tissueentity_src_natyes_entity_src_nat.tissue_fractionentity_src_natyes _entry.identryyes_re _entry_link.entry_identry_linkyesack_exptl.entry_idexptlyes__geom.entry_idgeomyes_journal.entry_idjournalyesn_phasing_averaging.entry_idphasing_averagingyest_phasing_isomorphous.entry_idphasing_isomorphousyes _phasing_MAD.entry_idphasing_MADyesn _phasing_MIR.entry_idphasing_MIRyesn_publ.entry_idpublyes_R__publ_manuscript_incl.entry_idpubl_manuscript_inclyesove_refine.entry_idrefineyesdif_refine_analyze.entry_idrefine_analyzeyesdif_reflns.entry_idreflnsyes_struct.entry_idstructyesfrn_struct_keywords.entry_idstruct_keywordsyesn_struct_mon_details.entry_idstruct_mon_detailsyesnsn_symmetry.entry_idsymmetryyesndi _entry_link.identry_linkyesl _entry_link.detailsentry_linkno__exptl.absorpt_coefficient_muexptlno_exptl.absorpt_correction_T_maxexptlno_exptl.absorpt_correction_T_minexptlno_exptl.absorpt_correction_typeexptlnorix_exptl.absorpt_process_detailsexptlnofrn_exptl.crystals_numberexptlnoans_exptl.detailsexptlno _exptl.methodexptlyes2][_exptl.method_detailsexptlno _exptl_crystal.colourexptl_crystalno _exptl_crystal.density_diffrnexptl_crystalno _exptl_crystal.density_Matthewsexptl_crystalnosn _exptl_crystal.density_methodexptl_crystalno" _exptl_crystal.density_percent_solexptl_crystalnofrn _exptl_crystal.descriptionexptl_crystalnon_s _exptl_crystal.F_000exptl_crystalno. _exptl_crystal.idexptl_crystalyesrn__exptl_crystal_face.crystal_idexptl_crystal_faceyesi_exptl_crystal_grow.crystal_idexptl_crystal_growyesc#_exptl_crystal_grow_comp.crystal_idexptl_crystal_grow_compyesrn__refln.crystal_idreflnyes _exptl_crystal.preparationexptl_crystalnorn_Î _exptl_crystal.size_maxexptl_crystalnodi _exptl_crystal.size_midexptl_crystalno.c _exptl_crystal.size_minexptl_crystalnoan _exptl_crystal.size_radexptl_crystalno_exptl_crystal_face.diffr_chiexptl_crystal_faceno_exptl_crystal_face.diffr_kappaexptl_crystal_faceno_exptl_crystal_face.diffr_phiexptl_crystal_faceno_exptl_crystal_face.diffr_psiexptl_crystal_faceno_exptl_crystal_face.index_hexptl_crystal_faceyes_exptl_crystal_face.index_kexptl_crystal_faceyes_exptl_crystal_face.index_lexptl_crystal_faceyes_exptl_crystal_face.perp_distexptl_crystal_facenoten_exptl_crystal_grow.apparatusexptl_crystal_grownoty__exptl_crystal_grow.atmosphereexptl_crystal_grownont_exptl_crystal_grow.detailsexptl_crystal_growno2_exptl_crystal_grow.methodexptl_crystal_grownoty_exptl_crystal_grow.method_refexptl_crystal_grownosy_exptl_crystal_grow.pHexptl_crystal_growno_exptl_crystal_grow.pressureexptl_crystal_growno _exptl_crystal_grow.pressure_esdexptl_crystal_growno_exptl_crystal_grow.seedingexptl_crystal_grownor_exptl_crystal_grow.seeding_refexptl_crystal_grownoi_exptl_crystal_grow.tempexptl_crystal_growno _exptl_crystal_grow.temp_detailsexptl_crystal_growno_exptl_crystal_grow.temp_esdexptl_crystal_growno_exptl_crystal_grow.timeexptl_crystal_growno_exptl_crystal_grow_comp.concexptl_crystal_grow_compno _exptl_crystal_grow_comp.detailsexptl_crystal_grow_compnoent_exptl_crystal_grow_comp.idexptl_crystal_grow_compyessys_exptl_crystal_grow_comp.nameexptl_crystal_grow_compnopo_exptl_crystal_grow_comp.sol_idexptl_crystal_grow_compno_exptl_crystal_grow_comp.volumeexptl_crystal_grow_compno _geom.detailsgeomno% _geom_angle.atom_site_label_asym_id_1geom_anglenoty_% _geom_angle.atom_site_label_asym_id_2geom_anglenohet% _geom_angle.atom_site_label_asym_id_3geom_anglenoly_ _geom_angle.publ_flaggeom_anglenoel_ _geom_angle.site_symmetry_1geom_angleyes _geom_angle.site_symmetry_2geom_angleyes _geom_angle.site_symmetry_3geom_angleyes _geom_angle.valuegeom_angleno _geom_angle.value_esdgeom_anglenoom_$ _geom_bond.atom_site_label_asym_id_1geom_bondnoe$ _geom_bond.atom_site_label_asym_id_2geom_bondnod _geom_bond.distgeom_bondnod. _geom_bond.dist_esdgeom_bondno _geom_bond.publ_flaggeom_bondnoo _geom_bond.site_symmetry_1geom_bondyes_H _geom_bond.site_symmetry_2geom_bondyesbe' _geom_contact.atom_site_label_asym_id_1geom_contactno_se' _geom_contact.atom_site_label_asym_id_2geom_contactno_id _geom_contact.distgeom_contactno _geom_contact.dist_esdgeom_contactno _geom_contact.publ_flaggeom_contactno _geom_contact.site_symmetry_1geom_contactyes _geom_contact.site_symmetry_2geom_contactyes _geom_hbond.angle_DHAgeom_hbondnonye _geom_hbond.angle_DHA_esdgeom_hbondnoct_% _geom_hbond.atom_site_label_asym_id_Ageom_hbondnoon_% _geom_hbond.atom_site_label_asym_id_Dgeom_hbondnoon_% _geom_hbond.atom_site_label_asym_id_Hgeom_hbondnotru _geom_hbond.dist_DAgeom_hbondno_ _geom_hbond.dist_DA_esdgeom_hbondno _geom_hbond.dist_DHgeom_hbondno_ _geom_hbond.dist_DH_esdgeom_hbondnog _geom_hbond.dist_HAgeom_hbondno_ _geom_hbond.dist_HA_esdgeom_hbondno _geom_hbond.publ_flaggeom_hbondnotru 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_geom_torsion.value_esdgeom_torsionnouee_journal.coden_ASTMjournalno_journal.coden_Cambridgejournalno_journal.coeditor_addressjournalno_s_journal.coeditor_codejournalnog_journal.coeditor_emailjournalno_journal.coeditor_faxjournalno_journal.coeditor_namejournalnos_journal.coeditor_notesjournalno_journal.coeditor_phonejournalno_journal.data_validation_numberjournalno_journal.date_acceptedjournalno_journal.date_from_coeditorjournalno_journal.date_to_coeditorjournalnosr_journal.date_printers_finaljournalnorc__journal.date_printers_firstjournalno_sr_journal.date_proofs_injournalno_journal.date_proofs_outjournalnoiss_journal.date_recd_copyrightjournalnoiss_journal.date_recd_electronicjournalnont_journal.date_recd_hard_copyjournalnokye_journal.issuejournalnol_journal.languagejournalno_journal.name_fulljournalnon_journal.page_firstjournalno_journal.page_lastjournalnog_journal.paper_categoryjournalno_journal.suppl_publ_numberjournalno_journal.suppl_publ_pagesjournalno_journal.techeditor_addressjournalno_journal.techeditor_codejournalnolye_journal.techeditor_emailjournalno_journal.techeditor_faxjournalno_journal.techeditor_namejournalno_journal.techeditor_notesjournalno_journal.techeditor_phonejournalnosn_journal.volumejournalno _journal.yearjournalno _journal_index.subtermjournal_indexnoent _journal_index.termjournal_indexyes. _journal_index.typejournal_indexyesc_phasing.methodphasingyesl.a_phasing_averaging.detailsphasing_averagingnot_c_phasing_averaging.methodphasing_averagingno_phasing_isomorphous.detailsphasing_isomorphousnosex_phasing_isomorphous.methodphasing_isomorphousno_phasing_isomorphous.parentphasing_isomorphousno _phasing_MAD.detailsphasing_MADnolno _phasing_MAD.methodphasing_MADno_phasing_MAD_clust.expt_idphasing_MAD_clustyesno_phasing_MAD_clust.idphasing_MAD_clustyestal_phasing_MAD_set.clust_idphasing_MAD_setyest_phasing_MAD_ratio.clust_idphasing_MAD_ratioyess_phasing_MAD_clust.number_setphasing_MAD_clustno!_phasing_MAD_expt.delta_delta_phiphasing_MAD_exptno_phasing_MAD_expt.delta_phiphasing_MAD_exptnol_c!_phasing_MAD_expt.delta_phi_sigmaphasing_MAD_exptnoc_phasing_MAD_expt.idphasing_MAD_exptyes_phasing_MAD_set.expt_idphasing_MAD_setyesco_phasing_MAD_ratio.expt_idphasing_MAD_ratioyes_phasing_MAD_expt.mean_fomphasing_MAD_exptno_phasing_MAD_expt.number_clustphasing_MAD_exptno_phasing_MAD_expt.R_normal_allphasing_MAD_exptno$_phasing_MAD_expt.R_normal_anom_scatphasing_MAD_exptno.s_phasing_MAD_ratio.d_res_highphasing_MAD_rationo_phasing_MAD_ratio.d_res_lowphasing_MAD_rationo._phasing_MAD_ratio.ratio_one_wlphasing_MAD_rationoe.'_phasing_MAD_ratio.ratio_one_wl_centricphasing_MAD_rationops_phasing_MAD_ratio.ratio_two_wlphasing_MAD_rationohe_phasing_MAD_ratio.wavelength_1phasing_MAD_ratioyesl_phasing_MAD_ratio.wavelength_2phasing_MAD_ratioyesy_phasing_MAD_set.d_res_highphasing_MAD_setno_phasing_MAD_set.d_res_lowphasing_MAD_setnoa_phasing_MAD_set.f_double_primephasing_MAD_setno_phasing_MAD_set.f_primephasing_MAD_setnoyst_phasing_MAD_set.set_idphasing_MAD_setyesl_c_phasing_MAD_set.wavelengthphasing_MAD_setyesl_c#_phasing_MAD_set.wavelength_detailsphasing_MAD_setno _phasing_MIR.detailsphasing_MIRno _phasing_MIR.d_res_highphasing_MIRyes _phasing_MIR.d_res_lowphasing_MIRyes _phasing_MIR.FOMphasing_MIRnoeed _phasing_MIR.FOM_acentricphasing_MIRno_g _phasing_MIR.FOM_centricphasing_MIRnoexp _phasing_MIR.methodphasing_MIRno _phasing_MIR.reflnsphasing_MIRno _phasing_MIR.reflns_acentricphasing_MIRnoxpt _phasing_MIR.reflns_centricphasing_MIRno _phasing_MIR.reflns_criterionphasing_MIRnomp_phasing_MIR_der.d_res_highphasing_MIR_deryesl_g_phasing_MIR_der.d_res_lowphasing_MIR_deryes_phasing_MIR_der.der_set_idphasing_MIR_deryes_phasing_MIR_der.detailsphasing_MIR_dernoomp_phasing_MIR_der.idphasing_MIR_deryesptl_phasing_MIR_der_refln.der_idphasing_MIR_der_reflnyesptl_phasing_MIR_der_shell.der_idphasing_MIR_der_shellyes_phasing_MIR_der_site.der_idphasing_MIR_der_siteyes_phasing_MIR_der.native_set_idphasing_MIR_deryes _phasing_MIR_der.number_of_sitesphasing_MIR_derno_phasing_MIR_der.power_acentricphasing_MIR_derno_phasing_MIR_der.power_centricphasing_MIR_dernoe"_phasing_MIR_der.R_cullis_acentricphasing_MIR_dernog#_phasing_MIR_der.R_cullis_anomalousphasing_MIR_derno!_phasing_MIR_der.R_cullis_centricphasing_MIR_dernobo _phasing_MIR_der.reflns_acentricphasing_MIR_dernod.a!_phasing_MIR_der.reflns_anomalousphasing_MIR_dernotg_phasing_MIR_der.reflns_centricphasing_MIR_derno _phasing_MIR_der.reflns_criteriaphasing_MIR_derno_bo_phasing_MIR_der_refln.F_calcphasing_MIR_der_reflnno _phasing_MIR_der_refln.F_calc_auphasing_MIR_der_reflnnoi_phasing_MIR_der_refln.F_measphasing_MIR_der_reflnno _phasing_MIR_der_refln.F_meas_auphasing_MIR_der_reflnnoo#_phasing_MIR_der_refln.F_meas_sigmaphasing_MIR_der_reflnnoco&_phasing_MIR_der_refln.F_meas_sigma_auphasing_MIR_der_reflnnogeo_phasing_MIR_der_refln.HL_A_isophasing_MIR_der_reflnnoes_phasing_MIR_der_refln.HL_B_isophasing_MIR_der_reflnnoeo_phasing_MIR_der_refln.HL_C_isophasing_MIR_der_reflnnoit_phasing_MIR_der_refln.HL_D_isophasing_MIR_der_reflnnola_phasing_MIR_der_refln.index_hphasing_MIR_der_reflnyesl__phasing_MIR_der_refln.index_kphasing_MIR_der_reflnyeso__phasing_MIR_der_refln.index_lphasing_MIR_der_reflnyeseo!_phasing_MIR_der_refln.phase_calcphasing_MIR_der_reflnno_phasing_MIR_der_refln.set_idphasing_MIR_der_reflnyes!_phasing_MIR_der_shell.d_res_highphasing_MIR_der_shellyesgeo _phasing_MIR_der_shell.d_res_lowphasing_MIR_der_shellyes_phasing_MIR_der_shell.fomphasing_MIR_der_shellno_phasing_MIR_der_shell.ha_amplphasing_MIR_der_shellno.at_phasing_MIR_der_shell.locphasing_MIR_der_shellnosio_phasing_MIR_der_shell.phasephasing_MIR_der_shellnoo_phasing_MIR_der_shell.powerphasing_MIR_der_shellnoo_phasing_MIR_der_shell.R_cullisphasing_MIR_der_shellnoeo_phasing_MIR_der_shell.R_krautphasing_MIR_der_shellnoe_s_phasing_MIR_der_shell.reflnsphasing_MIR_der_shellno_phasing_MIR_der_site.B_isophasing_MIR_der_siteno_to_phasing_MIR_der_site.B_iso_esdphasing_MIR_der_siteno_phasing_MIR_der_site.Cartn_xphasing_MIR_der_sitenoo!_phasing_MIR_der_site.Cartn_x_esdphasing_MIR_der_sitenoj_phasing_MIR_der_site.Cartn_yphasing_MIR_der_siteno!_phasing_MIR_der_site.Cartn_y_esdphasing_MIR_der_sitenoe_phasing_MIR_der_site.Cartn_zphasing_MIR_der_sitenoo!_phasing_MIR_der_site.Cartn_z_esdphasing_MIR_der_sitenol_phasing_MIR_der_site.detailsphasing_MIR_der_sitenon_phasing_MIR_der_site.fract_xphasing_MIR_der_siteno!_phasing_MIR_der_site.fract_x_esdphasing_MIR_der_sitenoc_phasing_MIR_der_site.fract_yphasing_MIR_der_sitenoo!_phasing_MIR_der_site.fract_y_esdphasing_MIR_der_sitenou_phasing_MIR_der_site.fract_zphasing_MIR_der_sitenor!_phasing_MIR_der_site.fract_z_esdphasing_MIR_der_sitenoo_phasing_MIR_der_site.idphasing_MIR_der_siteyes_phasing_MIR_der_site.occupancyphasing_MIR_der_sitenodat$_phasing_MIR_der_site.occupancy_anomphasing_MIR_der_sitenour'_phasing_MIR_der_site.occupancy_anom_suphasing_MIR_der_sitenouag#_phasing_MIR_der_site.occupancy_isophasing_MIR_der_sitenojou&_phasing_MIR_der_site.occupancy_iso_suphasing_MIR_der_siteno_phasing_MIR_shell.d_res_highphasing_MIR_shellyessup_phasing_MIR_shell.d_res_lowphasing_MIR_shellyes_phasing_MIR_shell.FOMphasing_MIR_shellnourn_phasing_MIR_shell.FOM_acentricphasing_MIR_shellno_phasing_MIR_shell.FOM_centricphasing_MIR_shellnotec_phasing_MIR_shell.locphasing_MIR_shellnoame_phasing_MIR_shell.mean_phasephasing_MIR_shellno_phasing_MIR_shell.powerphasing_MIR_shellno_phasing_MIR_shell.R_cullisphasing_MIR_shellnoou_phasing_MIR_shell.R_krautphasing_MIR_shellnoent_phasing_MIR_shell.reflnsphasing_MIR_shellno"_phasing_MIR_shell.reflns_acentricphasing_MIR_shellnomet#_phasing_MIR_shell.reflns_anomalousphasing_MIR_shellnoag!_phasing_MIR_shell.reflns_centricphasing_MIR_shellno _phasing_set.cell_angle_alphaphasing_setnoph _phasing_set.cell_angle_betaphasing_setnog_i _phasing_set.cell_angle_gammaphasing_setnosi _phasing_set.cell_length_aphasing_setnos _phasing_set.cell_length_bphasing_setnoM _phasing_set.cell_length_cphasing_setnoA _phasing_set.detector_specificphasing_setnoD _phasing_set.detector_typephasing_setnoa _phasing_set.idphasing_setyesrat_phasing_set_refln.set_idphasing_set_reflnyesclu& _phasing_set.radiation_source_specificphasing_setnoe! _phasing_set.radiation_wavelengthphasing_setnoxp _phasing_set.tempphasing_setno_phasing_set_refln.F_measphasing_set_reflnno_phasing_set_refln.F_meas_auphasing_set_reflnno_phasing_set_refln.F_meas_sigmaphasing_set_reflnnong"_phasing_set_refln.F_meas_sigma_auphasing_set_reflnnoexp_phasing_set_refln.index_hphasing_set_reflnyesnu_phasing_set_refln.index_kphasing_set_reflnyesR__phasing_set_refln.index_lphasing_set_reflnyesR__publ.contact_authorpublno_publ.contact_author_addresspublnoat_publ.contact_author_emailpublno_publ.contact_author_faxpublnoAD_publ.contact_author_namepublno_publ.contact_author_phonepublno_publ.contact_letterpublnong_publ.manuscript_creationpublno_publ.manuscript_processedpublno_publ.manuscript_textpublnoD_publ.requested_categorypublno_publ.requested_coeditor_namepublnoo_publ.requested_journalpublnosin_publ.section_abstractpublno_publ.section_acknowledgementspublno_publ.section_commentpublno_publ.section_discussionpublno_s_publ.section_experimentalpublno_publ.section_exptl_preppublnong_publ.section_exptl_refinementpublno_publ.section_exptl_solutionpublno_publ.section_figure_captionspublno_publ.section_introductionpublno_publ.section_referencespublnoed_publ.section_synopsispublno_publ.section_table_legendspublnoric_publ.section_titlepublnoMIR_publ.section_title_footnotepublnoef _publ_author.addresspubl_authornons_ _publ_author.emailpubl_authornog _publ_author.footnotepubl_authornoha _publ_author.namepubl_authoryes _publ_body.contentspubl_bodyno_d _publ_body.elementpubl_bodyyes_l _publ_body.formatpubl_bodyno _publ_body.labelpubl_bodyyes _publ_body.titlepubl_bodyno_ _publ_manuscript_incl.extra_defnpubl_manuscript_inclno _publ_manuscript_incl.extra_infopubl_manuscript_inclno _publ_manuscript_incl.extra_itempubl_manuscript_inclno_refine.aniso_B[1][1]refinenong__refine.aniso_B[1][2]refinenoder_refine.aniso_B[1][3]refineno_refine.aniso_B[2][2]refinenoern_refine.aniso_B[2][3]refinenoent_refine.aniso_B[3][3]refinenoMIR_refine.B_iso_maxrefineno_refine.B_iso_meanrefinenoph_refine.B_iso_minrefinenoMIR"_refine.correlation_coeff_Fo_to_Fcrefinenoha'_refine.correlation_coeff_Fo_to_Fc_freerefineno_refine.detailsrefineno__refine.diff_density_maxrefineno_refine.diff_density_max_esdrefineno_refine.diff_density_minrefineno_refine.diff_density_min_esdrefineno_refine.diff_density_rmsrefineno_refine.diff_density_rms_esdrefineno _refine.ls_abs_structure_detailsrefineno_refine.ls_abs_structure_Flackrefinenoer"_refine.ls_abs_structure_Flack_esdrefinenoas_refine.ls_abs_structure_Rogersrefinenof#_refine.ls_abs_structure_Rogers_esdrefinenoa_refine.ls_d_res_highrefineyesde_refine.ls_d_res_lowrefineyesref_refine.ls_extinction_coefrefineno_refine.ls_extinction_coef_esdrefinenoeo _refine.ls_extinction_expressionrefineno_refine.ls_extinction_methodrefineno_refine.ls_goodness_of_fit_allrefinenoha"_refine.ls_goodness_of_fit_all_esdrefineno_refine.ls_goodness_of_fit_obsrefinenore"_refine.ls_goodness_of_fit_obs_esdrefinenoin_refine.ls_hydrogen_treatmentrefinenoref_refine.ls_matrix_typerefineno_refine.ls_number_constraintsrefinenonye_refine.ls_number_parametersrefineno_refine.ls_number_reflns_allrefineno_refine.ls_number_reflns_obsrefineno_refine.ls_number_reflns_R_freerefinenoh_refine.ls_number_reflns_R_workrefinenoh_refine.ls_number_restraintsrefineno_refine.ls_percent_reflns_obsrefineno _refine.ls_percent_reflns_R_freerefineno_refine.ls_R_factor_allrefineno__refine.ls_R_factor_obsrefinenor_refine.ls_R_factor_R_freerefineno _refine.ls_R_factor_R_free_errorrefineno(_refine.ls_R_factor_R_free_error_detailsrefineno_refine.ls_R_factor_R_workrefinenoop_refine.ls_R_Fsqd_factor_obsrefineno_refine.ls_R_I_factor_obsrefineno _refine.ls_redundancy_reflns_allrefineno _refine.ls_redundancy_reflns_obsrefineno_refine.ls_restrained_S_allrefinenor_refine.ls_restrained_S_obsrefineno_refine.ls_shift_over_esd_maxrefinenonoe_refine.ls_shift_over_esd_meanrefinenoIR _refine.ls_structure_factor_coefrefineno_refine.ls_weighting_detailsrefineno_refine.ls_weighting_schemerefineno_refine.ls_wR_factor_allrefineno_refine.ls_wR_factor_obsrefineno_refine.ls_wR_factor_R_freerefineno_refine.ls_wR_factor_R_workrefinenoo_refine.occupancy_maxrefineno_es_refine.occupancy_minrefinenoing_refine.overall_SU_Brefineno_refine.overall_SU_MLrefineno_es$_refine.overall_SU_R_Cruickshank_DPIrefineno_refine.overall_SU_R_freerefinenoing_refine.overall_FOM_free_R_setrefineno_refine.overall_FOM_work_R_setrefinenoR__refine.solvent_model_detailsrefinenoupa _refine.solvent_model_param_bsolrefineno _refine.solvent_model_param_ksolrefineno-_refine_analyze.Luzzati_coordinate_error_freerefine_analyzeno,_refine_analyze.Luzzati_coordinate_error_obsrefine_analyzeno&_refine_analyze.Luzzati_d_res_low_freerefine_analyzenoha%_refine_analyze.Luzzati_d_res_low_obsrefine_analyzenoshe$_refine_analyze.Luzzati_sigma_a_freerefine_analyzeno,_refine_analyze.Luzzati_sigma_a_free_detailsrefine_analyzeno#_refine_analyze.Luzzati_sigma_a_obsrefine_analyzenoa+_refine_analyze.Luzzati_sigma_a_obs_detailsrefine_analyzeno*_refine_analyze.number_disordered_residuesrefine_analyzeno&_refine_analyze.occupancy_sum_hydrogenrefine_analyzenoha*_refine_analyze.occupancy_sum_non_hydrogenrefine_analyzeno.r_refine_analyze.RG_d_res_highrefine_analyzenoMIR_refine_analyze.RG_d_res_lowrefine_analyzeno_refine_analyze.RG_freerefine_analyzeno_refine_analyze.RG_workrefine_analyzenoh"_refine_analyze.RG_free_work_ratiorefine_analyzeno _refine_B_iso.classrefine_B_isoyessi _refine_B_iso.detailsrefine_B_isonoe _refine_B_iso.treatmentrefine_B_isono_se _refine_B_iso.valuerefine_B_isonosin$_refine_funct_minimized.number_termsrefine_funct_minimizedno _refine_funct_minimized.residualrefine_funct_minimizedno_refine_funct_minimized.typerefine_funct_minimizedyesing_refine_funct_minimized.weightrefine_funct_minimizednoph _refine_hist.cycle_idrefine_histyesw _refine_hist.detailsrefine_histnoset _refine_hist.d_res_highrefine_histyesn.F _refine_hist.d_res_lowrefine_histyes! _refine_hist.number_atoms_solventrefine_histnoet _refine_hist.number_atoms_totalrefine_histno _refine_hist.number_reflns_allrefine_histno _refine_hist.number_reflns_obsrefine_histno! _refine_hist.number_reflns_R_freerefine_histno! _refine_hist.number_reflns_R_workrefine_histno _refine_hist.R_factor_allrefine_histno _refine_hist.R_factor_obsrefine_histnoub _refine_hist.R_factor_R_freerefine_histno_au _refine_hist.R_factor_R_workrefine_histnopub_refine_ls_restr.criterionrefine_ls_restrno_refine_ls_restr.dev_idealrefine_ls_restrnoa!_refine_ls_restr.dev_ideal_targetrefine_ls_restrnopu_refine_ls_restr.numberrefine_ls_restrno_refine_ls_restr.rejectsrefine_ls_restrnopub_refine_ls_restr.typerefine_ls_restryese_refine_ls_restr_type.typerefine_ls_restr_typeyeslno_refine_ls_restr.weightrefine_ls_restrno_refine_ls_restr_ncs.dom_idrefine_ls_restr_ncsyestio&_refine_ls_restr_ncs.ncs_model_detailsrefine_ls_restr_ncsno"_refine_ls_restr_ncs.rms_dev_B_isorefine_ls_restr_ncsnox%_refine_ls_restr_ncs.rms_dev_positionrefine_ls_restr_ncsno!_refine_ls_restr_ncs.weight_B_isorefine_ls_restr_ncsnose$_refine_ls_restr_ncs.weight_positionrefine_ls_restr_ncsno*_refine_ls_restr_type.distance_cutoff_highrefine_ls_restr_typeno)_refine_ls_restr_type.distance_cutoff_lowrefine_ls_restr_typenoe_refine_ls_shell.d_res_highrefine_ls_shellyesess_refine_ls_shell.d_res_lowrefine_ls_shellyes"_refine_ls_shell.number_reflns_allrefine_ls_shellno"_refine_ls_shell.number_reflns_obsrefine_ls_shellnoe%_refine_ls_shell.number_reflns_R_freerefine_ls_shellno%_refine_ls_shell.number_reflns_R_workrefine_ls_shellnobl#_refine_ls_shell.percent_reflns_obsrefine_ls_shellno&_refine_ls_shell.percent_reflns_R_freerefine_ls_shellno_refine_ls_shell.R_factor_allrefine_ls_shellno_refine_ls_shell.R_factor_obsrefine_ls_shellno 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_atom_site_anisotrop.B[1][3]_esdassociated_esd_atom_site_anisotrop.B[1][3]to_atom_site.aniso_U[1][3]conversion_constant_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]conversion_constant_atom_site_anisotrop.B[1][3]_atom_site.aniso_B[1][3]alternate_exclusive_atom_site_anisotrop.B[1][3]_atom_site.aniso_U[1][3]alternate_exclusive_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]alternate_exclusive_atom_site_anisotrop.B[1][3]o _atom_site_anisotrop.B[1][3]associated_value_atom_site_anisotrop.B[1][3]_esd _atom_site.aniso_U[1][3]_esdconversion_constant_atom_site_anisotrop.B[1][3]_esdp  _atom_site_anisotrop.U[1][3]_esdconversion_constant_atom_site_anisotrop.B[1][3]_esdt _atom_site.aniso_B[1][3]_esdalternate_exclusive_atom_site_anisotrop.B[1][3]_esdt _atom_site.aniso_U[1][3]_esdalternate_exclusive_atom_site_anisotrop.B[1][3]_esdt  _atom_site_anisotrop.U[1][3]_esdalternate_exclusive_atom_site_anisotrop.B[1][3]_esdm _atom_site_anisotrop.B[2][2]_esdassociated_esd_atom_site_anisotrop.B[2][2]e__atom_site.aniso_U[2][2]conversion_constant_atom_site_anisotrop.B[2][2]x_atom_site_anisotrop.U[2][2]conversion_constant_atom_site_anisotrop.B[2][2]e_atom_site.aniso_B[2][2]alternate_exclusive_atom_site_anisotrop.B[2][2]__atom_site.aniso_U[2][2]alternate_exclusive_atom_site_anisotrop.B[2][2]__atom_site_anisotrop.U[2][2]alternate_exclusive_atom_site_anisotrop.B[2][2]t _atom_site_anisotrop.B[2][2]associated_value_atom_site_anisotrop.B[2][2]_esd _atom_site.aniso_U[2][2]_esdconversion_constant_atom_site_anisotrop.B[2][2]_esd]  _atom_site_anisotrop.U[2][2]_esdconversion_constant_atom_site_anisotrop.B[2][2]_esd _atom_site.aniso_B[2][2]_esdalternate_exclusive_atom_site_anisotrop.B[2][2]_esd _atom_site.aniso_U[2][2]_esdalternate_exclusive_atom_site_anisotrop.B[2][2]_esd  _atom_site_anisotrop.U[2][2]_esdalternate_exclusive_atom_site_anisotrop.B[2][2]_esdi _atom_site_anisotrop.B[2][3]_esdassociated_esd_atom_site_anisotrop.B[2][3]to_atom_site.aniso_U[2][3]conversion_constant_atom_site_anisotrop.B[2][3]_atom_site_anisotrop.U[2][3]conversion_constant_atom_site_anisotrop.B[2][3]o_atom_site.aniso_B[2][3]alternate_exclusive_atom_site_anisotrop.B[2][3]i_atom_site.aniso_U[2][3]alternate_exclusive_atom_site_anisotrop.B[2][3]i_atom_site_anisotrop.U[2][3]alternate_exclusive_atom_site_anisotrop.B[2][3]o _atom_site_anisotrop.B[2][3]associated_value_atom_site_anisotrop.B[2][3]_esd _atom_site.aniso_U[2][3]_esdconversion_constant_atom_site_anisotrop.B[2][3]_esdo  _atom_site_anisotrop.U[2][3]_esdconversion_constant_atom_site_anisotrop.B[2][3]_esdt _atom_site.aniso_B[2][3]_esdalternate_exclusive_atom_site_anisotrop.B[2][3]_esdt _atom_site.aniso_U[2][3]_esdalternate_exclusive_atom_site_anisotrop.B[2][3]_esd_  _atom_site_anisotrop.U[2][3]_esdalternate_exclusive_atom_site_anisotrop.B[2][3]_esdm _atom_site_anisotrop.B[3][3]_esdassociated_esd_atom_site_anisotrop.B[3][3]e__atom_site.aniso_U[3][3]conversion_constant_atom_site_anisotrop.B[3][3]e_atom_site_anisotrop.U[3][3]conversion_constant_atom_site_anisotrop.B[3][3]t_atom_site.aniso_B[3][3]alternate_exclusive_atom_site_anisotrop.B[3][3]v_atom_site.aniso_U[3][3]alternate_exclusive_atom_site_anisotrop.B[3][3]i_atom_site_anisotrop.U[3][3]alternate_exclusive_atom_site_anisotrop.B[3][3]s _atom_site_anisotrop.B[3][3]associated_value_atom_site_anisotrop.B[3][3]_esd _atom_site.aniso_U[3][3]_esdconversion_constant_atom_site_anisotrop.B[3][3]_esds  _atom_site_anisotrop.U[3][3]_esdconversion_constant_atom_site_anisotrop.B[3][3]_esdB _atom_site.aniso_B[3][3]_esdalternate_exclusive_atom_site_anisotrop.B[3][3]_esd _atom_site.aniso_U[3][3]_esdalternate_exclusive_atom_site_anisotrop.B[3][3]_esdC  _atom_site_anisotrop.U[3][3]_esdalternate_exclusive_atom_site_anisotrop.B[3][3]_esd__atom_site.aniso_ratioalternate_exclusive_atom_site_anisotrop.ration _atom_site_anisotrop.U[1][1]_esdassociated_esd_atom_site_anisotrop.U[1][1]_atom_site.aniso_B[1][1]conversion_constant_atom_site_anisotrop.U[1][1]t_atom_site_anisotrop.B[1][1]conversion_constant_atom_site_anisotrop.U[1][1]d_atom_site.aniso_B[1][1]alternate_exclusive_atom_site_anisotrop.U[1][1]y_atom_site.aniso_U[1][1]alternate_exclusive_atom_site_anisotrop.U[1][1]_atom_site_anisotrop.B[1][1]alternate_exclusive_atom_site_anisotrop.U[1][1]p _atom_site_anisotrop.U[1][1]associated_value_atom_site_anisotrop.U[1][1]_esd _atom_site.aniso_B[1][1]_esdconversion_constant_atom_site_anisotrop.U[1][1]_esd_  _atom_site_anisotrop.B[1][1]_esdconversion_constant_atom_site_anisotrop.U[1][1]_esd_ _atom_site.aniso_B[1][1]_esdalternate_exclusive_atom_site_anisotrop.U[1][1]_esdg _atom_site.aniso_U[1][1]_esdalternate_exclusive_atom_site_anisotrop.U[1][1]_esde 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_atom_site_anisotrop.B[1][2]_esdalternate_exclusive_atom_site_anisotrop.U[1][2]_esdi _atom_site_anisotrop.U[1][3]_esdassociated_esd_atom_site_anisotrop.U[1][3]to_atom_site.aniso_B[1][3]conversion_constant_atom_site_anisotrop.U[1][3]_atom_site_anisotrop.B[1][3]conversion_constant_atom_site_anisotrop.U[1][3]_atom_site.aniso_B[1][3]alternate_exclusive_atom_site_anisotrop.U[1][3]__atom_site.aniso_U[1][3]alternate_exclusive_atom_site_anisotrop.U[1][3]x_atom_site_anisotrop.B[1][3]alternate_exclusive_atom_site_anisotrop.U[1][3]t _atom_site_anisotrop.U[1][3]associated_value_atom_site_anisotrop.U[1][3]_esd _atom_site.aniso_B[1][3]_esdconversion_constant_atom_site_anisotrop.U[1][3]_esd  _atom_site_anisotrop.B[1][3]_esdconversion_constant_atom_site_anisotrop.U[1][3]_esdo _atom_site.aniso_B[1][3]_esdalternate_exclusive_atom_site_anisotrop.U[1][3]_esdi _atom_site.aniso_U[1][3]_esdalternate_exclusive_atom_site_anisotrop.U[1][3]_esdi  _atom_site_anisotrop.B[1][3]_esdalternate_exclusive_atom_site_anisotrop.U[1][3]_esdi _atom_site_anisotrop.U[2][2]_esdassociated_esd_atom_site_anisotrop.U[2][2]to_atom_site.aniso_B[2][2]conversion_constant_atom_site_anisotrop.U[2][2]_atom_site_anisotrop.B[2][2]conversion_constant_atom_site_anisotrop.U[2][2]_atom_site.aniso_B[2][2]alternate_exclusive_atom_site_anisotrop.U[2][2]o_atom_site.aniso_U[2][2]alternate_exclusive_atom_site_anisotrop.U[2][2]_atom_site_anisotrop.B[2][2]alternate_exclusive_atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][2]associated_value_atom_site_anisotrop.U[2][2]_esd _atom_site.aniso_B[2][2]_esdconversion_constant_atom_site_anisotrop.U[2][2]_esd  _atom_site_anisotrop.B[2][2]_esdconversion_constant_atom_site_anisotrop.U[2][2]_esdo _atom_site.aniso_B[2][2]_esdalternate_exclusive_atom_site_anisotrop.U[2][2]_esdi _atom_site.aniso_U[2][2]_esdalternate_exclusive_atom_site_anisotrop.U[2][2]_esdi  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_exptl_crystal_grow.pressureassociated_value_exptl_crystal_grow.pressure_esd_exptl_crystal_grow.temp_esdassociated_esd_exptl_crystal_grow.temp_exptl_crystal_grow.tempassociated_value_exptl_crystal_grow.temp_esd_geom_angle.value_esdassociated_esd_geom_angle.value_geom_angle.valueassociated_value_geom_angle.value_esdat_geom_bond.dist_esdassociated_esd_geom_bond.dist_geom_bond.distassociated_value_geom_bond.dist_esd]__geom_contact.dist_esdassociated_esd_geom_contact.distt__geom_contact.distassociated_value_geom_contact.dist_esd_geom_hbond.angle_DHA_esdassociated_esd_geom_hbond.angle_DHA_geom_hbond.angle_DHAassociated_value_geom_hbond.angle_DHA_esd_geom_hbond.dist_DA_esdassociated_esd_geom_hbond.dist_DA_geom_hbond.dist_DHassociated_value_geom_hbond.dist_DA_esdso_geom_hbond.dist_DH_esdassociated_esd_geom_hbond.dist_DH_geom_hbond.dist_DHassociated_value_geom_hbond.dist_DH_esdto_geom_hbond.dist_HA_esdassociated_esd_geom_hbond.dist_HA_geom_hbond.dist_HAassociated_value_geom_hbond.dist_HA_esdot_geom_torsion.value_esdassociated_esd_geom_torsion.value_geom_torsion.valueassociated_value_geom_torsion.value_esdte!_phasing_MAD_expt.delta_phi_sigmaassociated_esd_phasing_MAD_expt.delta_phiso!_phasing_MAD_expt.delta_phiassociated_value_phasing_MAD_expt.delta_phi_sigma _phasing_MIR_der_refln.F_calc_auconversion_arbitrary_phasing_MIR_der_refln.F_calconv _phasing_MIR_der_refln.F_calcconversion_arbitrary_phasing_MIR_der_refln.F_calc_aunat#_phasing_MIR_der_refln.F_meas_sigmaassociated_esd_phasing_MIR_der_refln.F_measat _phasing_MIR_der_refln.F_meas_auconversion_arbitrary_phasing_MIR_der_refln.F_measnat& _phasing_MIR_der_refln.F_meas_sigma_auassociated_esd_phasing_MIR_der_refln.F_meas_au _phasing_MIR_der_refln.F_measconversion_arbitrary_phasing_MIR_der_refln.F_meas_autom#_phasing_MIR_der_refln.F_measassociated_value_phasing_MIR_der_refln.F_meas_sigma&#_phasing_MIR_der_refln.F_meas_sigma_auconversion_arbitrary_phasing_MIR_der_refln.F_meas_sigma &_phasing_MIR_der_refln.F_meas_auassociated_value_phasing_MIR_der_refln.F_meas_sigma_auto#&_phasing_MIR_der_refln.F_meas_sigmaconversion_arbitrary_phasing_MIR_der_refln.F_meas_sigma_auU[3_phasing_MIR_der_site.B_iso_esdassociated_esd_phasing_MIR_der_site.B_iso_phasing_MIR_der_site.B_isoassociated_value_phasing_MIR_der_site.B_iso_esdso!_phasing_MIR_der_site.Cartn_x_esdassociated_esd_phasing_MIR_der_site.Cartn_x!_phasing_MIR_der_site.Cartn_xassociated_value_phasing_MIR_der_site.Cartn_x_esdsi!_phasing_MIR_der_site.Cartn_y_esdassociated_esd_phasing_MIR_der_site.Cartn_y!_phasing_MIR_der_site.Cartn_yassociated_value_phasing_MIR_der_site.Cartn_y_esd!_phasing_MIR_der_site.Cartn_z_esdassociated_esd_phasing_MIR_der_site.Cartn_z!_phasing_MIR_der_site.Cartn_zassociated_value_phasing_MIR_der_site.Cartn_z_esdbe!_phasing_MIR_der_site.fract_x_esdassociated_esd_phasing_MIR_der_site.fract_x!_phasing_MIR_der_site.fract_xassociated_value_phasing_MIR_der_site.fract_x_esdlu!_phasing_MIR_der_site.fract_y_esdassociated_esd_phasing_MIR_der_site.fract_y!_phasing_MIR_der_site.fract_yassociated_value_phasing_MIR_der_site.fract_y_esdas!_phasing_MIR_der_site.fract_z_esdassociated_esd_phasing_MIR_der_site.fract_z!_phasing_MIR_der_site.fract_zassociated_value_phasing_MIR_der_site.fract_z_esdas'$_phasing_MIR_der_site.occupancy_anom_suassociated_esd_phasing_MIR_der_site.occupancy_anom$'_phasing_MIR_der_site.occupancy_anomassociated_value_phasing_MIR_der_site.occupancy_anom_sul&#_phasing_MIR_der_site.occupancy_iso_suassociated_esd_phasing_MIR_der_site.occupancy_isos#&_phasing_MIR_der_site.occupancy_isoassociated_value_phasing_MIR_der_site.occupancy_iso_sucel_phasing_set_refln.F_meas_sigmaassociated_esd_phasing_set_refln.F_meas_a_phasing_set_refln.F_meas_auconversion_arbitrary_phasing_set_refln.F_measp_a"_phasing_set_refln.F_meas_sigma_auassociated_esd_phasing_set_refln.F_meas_au_phasing_set_refln.F_measconversion_arbitrary_phasing_set_refln.F_meas_augle_phasing_set_refln.F_measassociated_value_phasing_set_refln.F_meas_sigma"_phasing_set_refln.F_meas_sigma_auconversion_arbitrary_phasing_set_refln.F_meas_sigma_Ca"_phasing_set_refln.F_meas_auassociated_value_phasing_set_refln.F_meas_sigma_auCa"_phasing_set_refln.F_meas_sigmaconversion_arbitrary_phasing_set_refln.F_meas_sigma_aucia_refine.diff_density_max_esdassociated_esd_refine.diff_density_maxCa_refine.diff_density_maxassociated_value_refine.diff_density_max_esd_refine.diff_density_min_esdassociated_esd_refine.diff_density_minhe_refine.diff_density_minassociated_value_refine.diff_density_min_esd_refine.diff_density_rms_esdassociated_esd_refine.diff_density_rms_refine.diff_density_rmsassociated_value_refine.diff_density_rms_esd"_refine.ls_abs_structure_Flack_esdassociated_esd_refine.ls_abs_structure_Flack"_refine.ls_abs_structure_Flackassociated_value_refine.ls_abs_structure_Flack_esd#_refine.ls_abs_structure_Rogers_esdassociated_esd_refine.ls_abs_structure_Rogers#_refine.ls_abs_structure_Rogersassociated_value_refine.ls_abs_structure_Rogers_esdis_refine.ls_extinction_coef_esdassociated_esd_refine.ls_extinction_coef_a_refine.ls_extinction_coefassociated_value_refine.ls_extinction_coef_esd"_refine.ls_goodness_of_fit_all_esdassociated_esd_refine.ls_goodness_of_fit_all_d"_refine.ls_goodness_of_fit_allassociated_value_refine.ls_goodness_of_fit_all_esd"_refine.ls_goodness_of_fit_obs_esdassociated_esd_refine.ls_goodness_of_fit_obsci"_refine.ls_goodness_of_fit_obsassociated_value_refine.ls_goodness_of_fit_obs_esd _refine.ls_wR_factor_allalternate_refine.ls_R_factor_all _refine.ls_wR_factor_obsalternate_refine.ls_R_factor_obs _refine.ls_wR_factor_R_freealternate_refine.ls_R_factor_R_free _refine.ls_R_factor_R_free_errorassociated_error_refine.ls_R_factor_R_free _refine.ls_R_factor_R_freeassociated_value_refine.ls_R_factor_R_free_errorhe _refine.ls_wR_factor_R_workalternate_refine.ls_R_factor_R_work _refine.ls_R_factor_allalternate_refine.ls_wR_factor_all _refine.ls_R_factor_obsalternate_refine.ls_wR_factor_obs _refine.ls_R_factor_R_freealternate_refine.ls_wR_factor_R_free _refine.ls_R_factor_R_workalternate_refine.ls_wR_factor_R_workco _refine_ls_shell.wR_factor_allalternate_refine_ls_shell.R_factor_all _refine_ls_shell.wR_factor_obsalternate_refine_ls_shell.R_factor_obs! _refine_ls_shell.wR_factor_R_freealternate_refine_ls_shell.R_factor_R_free& _refine_ls_shell.R_factor_R_free_errorassociated_error_refine_ls_shell.R_factor_R_freese &_refine_ls_shell.R_factor_R_freeassociated_value_refine_ls_shell.R_factor_R_free_errorat! _refine_ls_shell.wR_factor_R_workalternate_refine_ls_shell.R_factor_R_work_d _refine_ls_shell.R_factor_allalternate_refine_ls_shell.wR_factor_all _refine_ls_shell.R_factor_obsalternate_refine_ls_shell.wR_factor_obs !_refine_ls_shell.R_factor_R_freealternate_refine_ls_shell.wR_factor_R_freepr !_refine_ls_shell.R_factor_R_workalternate_refine_ls_shell.wR_factor_R_workes _refln.A_calc_auconversion_arbitrary_refln.A_calcd_e _refln.A_calcconversion_arbitrary_refln.A_calc_ausso _refln.A_meas_auconversion_arbitrary_refln.A_measle. _refln.A_measconversion_arbitrary_refln.A_meas_aule. _refln.B_calc_auconversion_arbitrary_refln.B_calc_bo _refln.B_calcconversion_arbitrary_refln.B_calc_aud.d _refln.B_meas_auconversion_arbitrary_refln.B_meastac _refln.B_measconversion_arbitrary_refln.B_meas_au_co _refln.F_calc_auconversion_arbitrary_refln.F_calcgeo _refln.F_calcconversion_arbitrary_refln.F_calc_au _refln.F_meas_sigmaassociated_esd_refln.F_meas_e _refln.F_meas_auconversion_arbitrary_refln.F_measond_refln.F_meas_sigma_auassociated_esd_refln.F_meas_au _refln.F_measconversion_arbitrary_refln.F_meas_au_es _refln.F_measassociated_value_refln.F_meas_sigma_refln.F_meas_sigma_auconversion_arbitrary_refln.F_meas_sigmaate_refln.F_meas_auassociated_value_refln.F_meas_sigma_auva_refln.F_meas_sigmaconversion_arbitrary_refln.F_meas_sigma_au_es_refln_sys_abs.sigmaIassociated_esd_refln_sys_abs.Ia_refln_sys_abs.Iassociated_value_refln_sys_abs.sigmaIhi_" _reflns.observed_criterion_sigma_Falternate_reflns.observed_criterionta_" _reflns.observed_criterion_sigma_Ialternate_reflns.observed_criterionref _reflns.observed_criterion_I_minalternate_reflns.observed_criteriona _reflns.observed_criterion_I_maxalternate_reflns.observed_criterion _reflns.observed_criterion_F_minalternate_reflns.observed_criterion. _reflns.observed_criterion_F_maxalternate_reflns.observed_criteriong _reflns.observed_criterionalternate_reflns.observed_criterion_F_maxi _reflns.observed_criterion_I_maxconvention_reflns.observed_criterion_F_maxrs _reflns.observed_criterionalternate_reflns.observed_criterion_F_minf _reflns.observed_criterion_I_minconvention_reflns.observed_criterion_F_miner _reflns.observed_criterionalternate_reflns.observed_criterion_I_max _reflns.observed_criterion_F_maxconvention_reflns.observed_criterion_I_maxsi _reflns.observed_criterionalternate_reflns.observed_criterion_I_mins _reflns.observed_criterion_F_minconvention_reflns.observed_criterion_I_minte "_reflns.observed_criterionalternate_reflns.observed_criterion_sigma_F_va" "_reflns.observed_criterion_sigma_Iconvention_reflns.observed_criterion_sigma_Fd_ "_reflns.observed_criterionalternate_reflns.observed_criterion_sigma_Ied_" "_reflns.observed_criterion_sigma_Fconvention_reflns.observed_criterion_sigma_Iia _atom_site.thermal_displace_typealternate_atom_site.adp_type _atom_site.refinement_flags_posnreplaces_atom_site.refinement_flagsR_atom_site.refinement_flags_adpreplaces_atom_site.refinement_flagsha%_atom_site.refinement_flags_occupancyreplaces_atom_site.refinement_flags _atom_site.refinement_flagsreplacedby_atom_site.refinement_flags_adp %_atom_site.refinement_flagsreplacedby_atom_site.refinement_flags_occupancylu _atom_site.refinement_flagsreplacedby_atom_site.refinement_flags_posnfra _cell.reciprocal_angle_alpha_esdassociated_esd_cell.reciprocal_angle_alphact_cell.reciprocal_angle_beta_esdassociated_esd_cell.reciprocal_angle_beta _cell.reciprocal_angle_gamma_esdassociated_esd_cell.reciprocal_angle_gammasi _cell.reciprocal_angle_alphaassociated_value_cell.reciprocal_angle_alpha_esd_cell.reciprocal_angle_betaassociated_value_cell.reciprocal_angle_beta_esdat _cell.reciprocal_angle_gammaassociated_value_cell.reciprocal_angle_gamma_esd_cell.reciprocal_length_a_esdassociated_esd_cell.reciprocal_length_a_cell.reciprocal_length_b_esdassociated_esd_cell.reciprocal_length_b_cell.reciprocal_length_c_esdassociated_esd_cell.reciprocal_length_c_cell.reciprocal_length_aassociated_value_cell.reciprocal_length_a_esd.F_cell.reciprocal_length_bassociated_value_cell.reciprocal_length_b_esdef_cell.reciprocal_length_cassociated_value_cell.reciprocal_length_c_esdre _chemical.melting_pointalternate_chemical.melting_point_gtph _chemical.melting_pointalternate_chemical.melting_point_lta_'#_chemical.temperature_decomposition_esdassociated_esd_chemical.temperature_decomposition#'_chemical.temperature_decompositionassociated_value_chemical.temperature_decomposition_esdar# &_chemical.temperature_decompositionalternate_chemical.temperature_decomposition_gt_e# &_chemical.temperature_decompositionalternate_chemical.temperature_decomposition_lten%!_chemical.temperature_sublimation_esdassociated_esd_chemical.temperature_sublimation!%_chemical.temperature_sublimationassociated_value_chemical.temperature_sublimation_esde.! $_chemical.temperature_sublimationalternate_chemical.temperature_sublimation_gtty! $_chemical.temperature_sublimationalternate_chemical.temperature_sublimation_lt_e _database_2.database_idreplacedby_database.code_CASf _database_2.database_codereplacedby_database.code_CASack _database_2.database_idreplacedby_database.code_CSDs _database_2.database_codereplacedby_database.code_CSDure _database_2.database_idreplacedby_database.code_ICSD _database_2.database_codereplacedby_database.code_ICSDio _database_2.database_idreplacedby_database.code_MDFr _database_2.database_codereplacedby_database.code_MDFt_a _database_2.database_idreplacedby_database.code_NBS _database_2.database_codereplacedby_database.code_NBSfit _database_2.database_idreplacedby_database.code_PDBd _database_2.database_codereplacedby_database.code_PDBss_ _database_2.database_idreplacedby_database.code_PDF _database_2.database_codereplacedby_database.code_PDF _database_2.database_idreplacedby_database.code_depnum_ccdc_fiz _database_2.database_codereplacedby_database.code_depnum_ccdc_fizref "_database_2.database_idreplacedby_database.code_depnum_ccdc_journal "_database_2.database_codereplacedby_database.code_depnum_ccdc_journal "_database_2.database_idreplacedby_database.code_depnum_ccdc_archive "_database_2.database_codereplacedby_database.code_depnum_ccdc_archives_R_diffrn.ambient_pressure_esdassociated_esd_diffrn.ambient_pressurefr_diffrn.ambient_pressureassociated_value_diffrn.ambient_pressure_esd _diffrn.ambient_pressurealternate_diffrn.ambient_pressure_gt _diffrn.ambient_pressurealternate_diffrn.ambient_pressure_lt _diffrn.ambient_tempalternate_diffrn.ambient_temp_gt _diffrn.ambient_tempalternate_diffrn.ambient_temp_lt _diffrn_refln.intensity_sigmaalternate_diffrn_refln.intensity_ur _diffrn_reflns_class.av_uI/Ialternate_diffrn_reflns_class.av_sgI/Iso _diffrn_reflns_class.av_sgI/Ialternate_diffrn_reflns_class.av_uI/Ill _diffrn_standards.scale_sigmaalternate_diffrn_standards.scale_uf _exptl_crystal.colouralternate_exptl_crystal.colour_lustre _exptl_crystal.colouralternate_exptl_crystal.colour_modifier _exptl_crystal.colouralternate_exptl_crystal.colour_primaryc_exptl_crystal.density_meas_esdassociated_esd_exptl_crystal.density_meas_exptl_crystal.density_measassociated_value_exptl_crystal.density_meas_esd _exptl_crystal.density_measalternate_exptl_crystal.density_meas_gt.A _exptl_crystal.density_measalternate_exptl_crystal.density_meas_ltn_ #_exptl_crystal.density_meas_tempalternate_exptl_crystal.density_meas_temp_gt #_exptl_crystal.density_meas_tempalternate_exptl_crystal.density_meas_temp_lt _refine.ls_R_factor_obsalternate_refine.ls_R_factor_gt.B _refine.ls_goodness_of_fit_obsalternate_refine.ls_goodness_of_fit_gt _refine.ls_shift_over_esd_maxalternate_refine.ls_shift_over_su_maxn. _refine.ls_shift_over_su_maxalternate_refine.ls_shift_over_su_max_lt _refine.ls_shift_over_esd_meanalternate_refine.ls_shift_over_su_mean _refine.ls_shift_over_su_meanalternate_refine.ls_shift_over_su_mean_ltbi _refln.statusalternate_refln.include_statusa _reflns.observed_criterionalternate_reflns.threshold_expressionb _reflns_shell.meanI_over_uI_gtreplaces_reflns_shell.meanI_over_sigI_gtea! _reflns_shell.meanI_over_sigI_allreplacedby_reflns_shell.meanI_over_uI_alles _reflns_shell.meanI_over_sigI_gtalternate_reflns_shell.meanI_over_uI_gtf! _reflns_shell.meanI_over_sigI_obsalternate_reflns_shell.meanI_over_uI_gt! _reflns_shell.number_measured_obsalternate_reflns_shell.number_measured_gtri _reflns_shell.number_unique_obsalternate_reflns_shell.number_unique_gtri" !_reflns_shell.percent_possible_obsalternate_reflns_shell.percent_possible_gt _reflns_shell.Rmerge_F_obsalternate_reflns_shell.Rmerge_F_gt _reflns_shell.Rmerge_I_obsalternate_reflns_shell.Rmerge_I_gt _symmetry.cell_settingalternate_space_group.crystal_systems. _symmetry.Int_Tables_numberalternate_space_group.IT_number _symmetry.space_group_name_Hallalternate_space_group.name_Hall _symmetry.space_group_name_H-Malternate_space_group.name_H-M_alt _symmetry_equiv.idalternate_space_group_symop.id _symmetry_equiv.pos_as_xyzalternate_space_group_symop.operation_xyzl related_namefunction_codenamevediindex_0cV9item_sub_categoryerièmatrix_atom_site.aniso_B[1][1]matrix_atom_site.aniso_B[1][1]_esd_rmatrix_atom_site.aniso_B[1][2]matrix_atom_site.aniso_B[1][2]_esd.omatrix_atom_site.aniso_B[1][3]matrix_atom_site.aniso_B[1][3]_esdefmatrix_atom_site.aniso_B[2][2]_esdmatrix_atom_site.aniso_B[2][3].omatrix_atom_site.aniso_B[2][3]_esdefmatrix_atom_site.aniso_B[3][3]efmatrix_atom_site.aniso_B[3][3]_esdmatrix_atom_site.aniso_U[1][1]atmatrix_atom_site.aniso_U[1][1]_esdinmatrix_atom_site.aniso_U[1][2]_esdflmatrix_atom_site.aniso_U[1][3]flmatrix_atom_site.aniso_U[1][3]_esdmatrix_atom_site.aniso_U[2][2]cumatrix_atom_site.aniso_U[2][2]_esdmatrix_atom_site.aniso_U[2][3]dbmatrix_atom_site.aniso_U[2][3]_esdmatrix_atom_site.aniso_U[3][3]_smatrix_atom_site.aniso_U[3][3]_esdmm_atom_site_auth_label_atom_site.auth_asym_id_fmm_atom_site_auth_label_atom_site.auth_atom_idsdmm_atom_site_auth_label_atom_site.auth_comp_idmm_atom_site_auth_label_atom_site.auth_seq_idocacartesian_coordinate_atom_site.Cartn_x_gcartesian_coordinate_esd_atom_site.Cartn_x_esdcartesian_coordinate_atom_site.Cartn_yuecartesian_coordinate_esd_atom_site.Cartn_y_esdprcartesian_coordinate_atom_site.Cartn_zglcartesian_coordinate_esd_atom_site.Cartn_z_esdsofractional_coordinate_atom_site.fract_xfractional_coordinate_esd_atom_site.fract_x_esdcfractional_coordinate_atom_site.fract_ynfractional_coordinate_esd_atom_site.fract_y_esdfractional_coordinate_atom_site.fract_zlfractional_coordinate_esd_atom_site.fract_z_esd_mm_atom_site_label_atom_site.label_alt_idmm_atom_site_label_atom_site.label_asym_id.rmm_atom_site_label_atom_site.label_atom_idalmm_atom_site_label_atom_site.label_comp_idrematrix_atom_site_anisotrop.B[1][1]te matrix_atom_site_anisotrop.B[1][1]_esdcamatrix_atom_site_anisotrop.B[1][2]t_ matrix_atom_site_anisotrop.B[1][2]_esditmatrix_atom_site_anisotrop.B[1][3]om matrix_atom_site_anisotrop.B[1][3]_esdmpmatrix_atom_site_anisotrop.B[2][2]ec matrix_atom_site_anisotrop.B[2][2]_esdurmatrix_atom_site_anisotrop.B[2][3]de matrix_atom_site_anisotrop.B[2][3]_esdurmatrix_atom_site_anisotrop.B[3][3]de matrix_atom_site_anisotrop.B[3][3]_esdurmatrix_atom_site_anisotrop.U[1][1]ra matrix_atom_site_anisotrop.U[1][1]_esdurmatrix_atom_site_anisotrop.U[1][2]tu matrix_atom_site_anisotrop.U[1][2]_esdermatrix_atom_site_anisotrop.U[1][3]e_ matrix_atom_site_anisotrop.U[1][3]_esdurmatrix_atom_site_anisotrop.U[2][2]bl matrix_atom_site_anisotrop.U[2][2]_esddrmatrix_atom_site_anisotrop.U[2][3]at matrix_atom_site_anisotrop.U[2][3]_esdckmatrix_atom_site_anisotrop.U[3][3]db%matrix_atom_sites.Cartn_transf_matrix[1][1]e%matrix_atom_sites.Cartn_transf_matrix[1][2]t%matrix_atom_sites.Cartn_transf_matrix[1][3]%matrix_atom_sites.Cartn_transf_matrix[2][1]d%matrix_atom_sites.Cartn_transf_matrix[2][2]b%matrix_atom_sites.Cartn_transf_matrix[2][3]e%matrix_atom_sites.Cartn_transf_matrix[3][1]t%matrix_atom_sites.Cartn_transf_matrix[3][2]%matrix_atom_sites.Cartn_transf_matrix[3][3]d"vector_atom_sites.Cartn_transf_vector[1]"vector_atom_sites.Cartn_transf_vector[2]"vector_atom_sites.Cartn_transf_vector[3]%matrix_atom_sites.fract_transf_matrix[1][1]_%matrix_atom_sites.fract_transf_matrix[1][2]_%matrix_atom_sites.fract_transf_matrix[1][3]e%matrix_atom_sites.fract_transf_matrix[2][1]%matrix_atom_sites.fract_transf_matrix[2][2]e%matrix_atom_sites.fract_transf_matrix[2][3]r%matrix_atom_sites.fract_transf_matrix[3][1]%matrix_atom_sites.fract_transf_matrix[3][2]e%matrix_atom_sites.fract_transf_matrix[3][3]e"vector_atom_sites.fract_transf_vector[1]"vector_atom_sites.fract_transf_vector[2]"vector_atom_sites.fract_transf_vector[3] cell_angle_cell.angle_alphadcell_angle_esd_cell.angle_alpha_esd. cell_angle_cell.angle_betan.cell_angle_esd_cell.angle_beta_esdbi cell_angle_cell.angle_gammaecell_angle_esd_cell.angle_gamma_esde cell_length_cell.length_acell_length_esd_cell.length_a_esdfrn cell_length_cell.length_brn.cell_length_esd_cell.length_b_esd cell_length_cell.length_cigmcell_length_esd_cell.length_c_esd miller_index_cell_measurement_refln.index_h_ miller_index_cell_measurement_refln.index_k_ miller_index_cell_measurement_refln.index_lcartesian_coordinate_chem_comp_atom.model_Cartn_xcal!cartesian_coordinate_esd_chem_comp_atom.model_Cartn_x_esdur_cartesian_coordinate_chem_comp_atom.model_Cartn_ycry!cartesian_coordinate_esd_chem_comp_atom.model_Cartn_y_esdptlcartesian_coordinate_chem_comp_atom.model_Cartn_zy_m!cartesian_coordinate_esd_chem_comp_atom.model_Cartn_z_esdl_c matrix_database_PDB_matrix.origx[1][1]de matrix_database_PDB_matrix.origx[1][2]si matrix_database_PDB_matrix.origx[1][3] 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miller_index_diffrn_refln.index_lce_"matrix_diffrn_reflns.transf_matrix[1][1]"matrix_diffrn_reflns.transf_matrix[1][2]"matrix_diffrn_reflns.transf_matrix[1][3]"matrix_diffrn_reflns.transf_matrix[2][1]"matrix_diffrn_reflns.transf_matrix[2][2]"matrix_diffrn_reflns.transf_matrix[2][3]"matrix_diffrn_reflns.transf_matrix[3][1]"matrix_diffrn_reflns.transf_matrix[3][2]"matrix_diffrn_reflns.transf_matrix[3][3] miller_index_diffrn_standard_refln.index_h_a miller_index_diffrn_standard_refln.index_kte miller_index_diffrn_standard_refln.index_l][ miller_index_exptl_crystal_face.index_he miller_index_exptl_crystal_face.index_k miller_index_exptl_crystal_face.index_l miller_index_phasing_MIR_der_refln.index_h_a miller_index_phasing_MIR_der_refln.index_kte miller_index_phasing_MIR_der_refln.index_l][cartesian_coordinate_phasing_MIR_der_site.Cartn_x!cartesian_coordinate_esd_phasing_MIR_der_site.Cartn_x_esdo_Ucartesian_coordinate_phasing_MIR_der_site.Cartn_y!cartesian_coordinate_esd_phasing_MIR_der_site.Cartn_y_esdanicartesian_coordinate_phasing_MIR_der_site.Cartn_z!cartesian_coordinate_esd_phasing_MIR_der_site.Cartn_z_esdanifractional_coordinate_phasing_MIR_der_site.fract_xau!fractional_coordinate_esd_phasing_MIR_der_site.fract_x_esdsdfractional_coordinate_phasing_MIR_der_site.fract_y!fractional_coordinate_esd_phasing_MIR_der_site.fract_y_esdrtfractional_coordinate_phasing_MIR_der_site.fract_zdi!fractional_coordinate_esd_phasing_MIR_der_site.fract_z_esdsi cell_angle_phasing_set.cell_angle_alphao cell_angle_phasing_set.cell_angle_betate cell_angle_phasing_set.cell_angle_gammae cell_length_phasing_set.cell_length_al_c cell_length_phasing_set.cell_length_bl_c cell_length_phasing_set.cell_length_crac miller_index_phasing_set_refln.index_hac miller_index_phasing_set_refln.index_k miller_index_phasing_set_refln.index_lmatrix_refine.aniso_B[1][1].matrix_refine.aniso_B[1][2]bmatrix_refine.aniso_B[1][3]matrix_refine.aniso_B[2][2]_matrix_refine.aniso_B[2][3]_matrix_refine.aniso_B[3][3]_ miller_index_refln.index_h miller_index_refln.index_k][ miller_index_refln.index_ltr miller_index_refln_sys_abs.index_hni miller_index_refln_sys_abs.index_kni miller_index_refln_sys_abs.index_lte"matrix_struct_biol_view.rot_matrix[1][1]"matrix_struct_biol_view.rot_matrix[1][2]"matrix_struct_biol_view.rot_matrix[1][3]"matrix_struct_biol_view.rot_matrix[2][1]"matrix_struct_biol_view.rot_matrix[2][2]"matrix_struct_biol_view.rot_matrix[2][3]"matrix_struct_biol_view.rot_matrix[3][1]"matrix_struct_biol_view.rot_matrix[3][2]"matrix_struct_biol_view.rot_matrix[3][3]matrix_struct_ncs_oper.matrix[1][1][matrix_struct_ncs_oper.matrix[1][2][matrix_struct_ncs_oper.matrix[1][3]Umatrix_struct_ncs_oper.matrix[2][1]Umatrix_struct_ncs_oper.matrix[2][2]rmatrix_struct_ncs_oper.matrix[2][3]rmatrix_struct_ncs_oper.matrix[3][1]imatrix_struct_ncs_oper.matrix[3][2]imatrix_struct_ncs_oper.matrix[3][3]evector_struct_ncs_oper.vector[1]vector_struct_ncs_oper.vector[2]vector_struct_ncs_oper.vector[3]"matrix_struct_site_view.rot_matrix[1][1]"matrix_struct_site_view.rot_matrix[1][2]"matrix_struct_site_view.rot_matrix[1][3]"matrix_struct_site_view.rot_matrix[2][1]"matrix_struct_site_view.rot_matrix[2][2]"matrix_struct_site_view.rot_matrix[2][3]"matrix_struct_site_view.rot_matrix[3][1]"matrix_struct_site_view.rot_matrix[3][2]"matrix_struct_site_view.rot_matrix[3][3]idnamem_index_0vV9_a item_typect_èfloat_atom_site.aniso_B[1][1]ct_float_atom_site.aniso_B[1][1]_esditefloat_atom_site.aniso_B[1][2]atrfloat_atom_site.aniso_B[1][2]_esdfloat_atom_site.aniso_B[1][3][2]float_atom_site.aniso_B[1][3]_esdf_mfloat_atom_site.aniso_B[2][2].frfloat_atom_site.aniso_B[2][2]_esdom_float_atom_site.aniso_B[2][3]float_atom_site.aniso_B[2][3]_esdfloat_atom_site.aniso_B[3][3]ctofloat_atom_site.aniso_B[3][3]_esdf_vfloat_atom_site.aniso_ratiorfloat_atom_site.aniso_U[1][1]e_cfloat_atom_site.aniso_U[1][1]_esdll.float_atom_site.aniso_U[1][2]ll.float_atom_site.aniso_U[1][2]_esdnglfloat_atom_site.aniso_U[1][3]nglfloat_atom_site.aniso_U[1][3]_esd_gafloat_atom_site.aniso_U[2][2]th_float_atom_site.aniso_U[2][2]_esd_esfloat_atom_site.aniso_U[2][3]rn.float_atom_site.aniso_U[2][3]_esdfloat_atom_site.aniso_U[3][3]float_atom_site.aniso_U[3][3]_esdint_atom_site.attached_hydrogenscode_atom_site.auth_asym_ideatcode_atom_site.auth_atom_idr_icode_atom_site.auth_comp_idcode_atom_site.auth_seq_id_afloat_atom_site.B_equiv_geom_meanrdi 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float_atom_site_anisotrop.U[2][3]_esdfloat_atom_site_anisotrop.U[3][3][3] float_atom_site_anisotrop.U[3][3]_esd[1]%float_atom_sites.Cartn_transf_matrix[1][1]%float_atom_sites.Cartn_transf_matrix[1][2]%float_atom_sites.Cartn_transf_matrix[1][3]%float_atom_sites.Cartn_transf_matrix[2][1]tr%float_atom_sites.Cartn_transf_matrix[2][2]_i%float_atom_sites.Cartn_transf_matrix[2][3]_i%float_atom_sites.Cartn_transf_matrix[3][1]_i%float_atom_sites.Cartn_transf_matrix[3][2]_i%float_atom_sites.Cartn_transf_matrix[3][3]ex"float_atom_sites.Cartn_transf_vector[1]x"float_atom_sites.Cartn_transf_vector[2]x"float_atom_sites.Cartn_transf_vector[3]i text_atom_sites.Cartn_transform_axes%float_atom_sites.fract_transf_matrix[1][1]%float_atom_sites.fract_transf_matrix[1][2]%float_atom_sites.fract_transf_matrix[1][3]Ca%float_atom_sites.fract_transf_matrix[2][1]IR%float_atom_sites.fract_transf_matrix[2][2]sd%float_atom_sites.fract_transf_matrix[2][3]ia%float_atom_sites.fract_transf_matrix[3][1]%float_atom_sites.fract_transf_matrix[3][2]es%float_atom_sites.fract_transf_matrix[3][3]si"float_atom_sites.fract_transf_vector[1]h"float_atom_sites.fract_transf_vector[2]n"float_atom_sites.fract_transf_vector[3]ucode_atom_sites.solution_primary_siucode_atom_sites.solution_secondarytucode_atom_sites.solution_hydrogensctext_atom_sites_alt.detailsicode_atom_sites_alt.idngtext_atom_sites_alt_ens.detailscode_atom_sites_alt_ens.idtecode_atom_sites_footnote.id_text_atom_sites_footnote.textng_"float_atom_type.analytical_mass_percent_text_atom_type.descriptionenint_atom_type.number_in_cellint_atom_type.oxidation_numberacfloat_atom_type.radius_bondffloat_atom_type.radius_contactngfloat_atom_type.scat_Cromer_Mann_a1nfloat_atom_type.scat_Cromer_Mann_a2]float_atom_type.scat_Cromer_Mann_a3float_atom_type.scat_Cromer_Mann_a4float_atom_type.scat_Cromer_Mann_b1rfloat_atom_type.scat_Cromer_Mann_b2ffloat_atom_type.scat_Cromer_Mann_b3xfloat_atom_type.scat_Cromer_Mann_b4float_atom_type.scat_Cromer_Mann_cfloat_atom_type.scat_dispersion_imagfloat_atom_type.scat_dispersion_realtext_atom_type.scat_length_neutron1]text_atom_type.scat_sourcet_ 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line_exptl.methodr[2text_exptl.method_detailstriline_exptl_crystal.colouratafloat_exptl_crystal.density_diffrnPDfloat_exptl_crystal.density_Matthewstext_exptl_crystal.density_methodse_"float_exptl_crystal.density_percent_sol.text_exptl_crystal.descriptionDBint_exptl_crystal.F_000acode_exptl_crystal.iddattext_exptl_crystal.preparationnefloat_exptl_crystal.size_maxfloat_exptl_crystal.size_midfloat_exptl_crystal.size_minfloat_exptl_crystal.size_radfloat_exptl_crystal_face.diffr_chitafloat_exptl_crystal_face.diffr_kappafloat_exptl_crystal_face.diffr_phifloat_exptl_crystal_face.diffr_psiint_exptl_crystal_face.index_hneint_exptl_crystal_face.index_ktoint_exptl_crystal_face.index_lfloat_exptl_crystal_face.perp_disttext_exptl_crystal_grow.apparatustext_exptl_crystal_grow.atmosphereiftext_exptl_crystal_grow.detailsftext_exptl_crystal_grow.methodtext_exptl_crystal_grow.method_reffloat_exptl_crystal_grow.pHfloat_exptl_crystal_grow.pressureext 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text_geom.detailsucode_geom_angle.publ_flag2]symop_geom_angle.site_symmetry_1symop_geom_angle.site_symmetry_2symop_geom_angle.site_symmetry_3float_geom_angle.valuedifloat_geom_angle.value_esdfloat_geom_bond.distfloat_geom_bond.dist_esducode_geom_bond.publ_flagloasymop_geom_bond.site_symmetry_1symop_geom_bond.site_symmetry_2float_geom_contact.dist_float_geom_contact.dist_esdeucode_geom_contact.publ_flagsymop_geom_contact.site_symmetry_1resymop_geom_contact.site_symmetry_2cofloat_geom_hbond.angle_DHAadfloat_geom_hbond.angle_DHA_esdrnfloat_geom_hbond.dist_DAfloat_geom_hbond.dist_DA_esdfloat_geom_hbond.dist_DHfloat_geom_hbond.dist_DH_esdfloat_geom_hbond.dist_HAfloat_geom_hbond.dist_HA_esducode_geom_hbond.publ_flagnesymop_geom_hbond.site_symmetry_Asymop_geom_hbond.site_symmetry_Dsymop_geom_hbond.site_symmetry_Hucode_geom_torsion.publ_flagsymop_geom_torsion.site_symmetry_1lesymop_geom_torsion.site_symmetry_2hesymop_geom_torsion.site_symmetry_3symop_geom_torsion.site_symmetry_4float_geom_torsion.valuefloat_geom_torsion.value_esdline_journal.coden_ASTM1line_journal.coden_Cambridgetext_journal.coeditor_addressline_journal.coeditor_codeline_journal.coeditor_emailrline_journal.coeditor_fax_slline_journal.coeditor_name.dtext_journal.coeditor_notesnline_journal.coeditor_phonefcode_journal.data_validation_numberh 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line_journal.year[1]line_journal_index.subtermanline_journal_index.termiline_journal_index.typeucode_phasing.methodtext_phasing_averaging.detailseftext_phasing_averaging.method_ditext_phasing_isomorphous.detailstext_phasing_isomorphous.methodtext_phasing_isomorphous.parenttext_phasing_MAD.detailstext_phasing_MAD.methodrcode_phasing_MAD_clust.idtaiint_phasing_MAD_clust.number_set!float_phasing_MAD_expt.delta_delta_phixtfloat_phasing_MAD_expt.delta_phi!float_phasing_MAD_expt.delta_phi_sigma.tcode_phasing_MAD_expt.idfloat_phasing_MAD_expt.mean_fomfint_phasing_MAD_expt.number_clust.infloat_phasing_MAD_expt.R_normal_alln$float_phasing_MAD_expt.R_normal_anom_scatcitfloat_phasing_MAD_ratio.d_res_highfloat_phasing_MAD_ratio.d_res_lowfloat_phasing_MAD_ratio.ratio_one_wl'float_phasing_MAD_ratio.ratio_one_wl_centricfloat_phasing_MAD_ratio.ratio_two_wlfloat_phasing_MAD_set.d_res_highfloat_phasing_MAD_set.d_res_lowfloat_phasing_MAD_set.f_double_primefloat_phasing_MAD_set.f_primerdsfloat_phasing_MAD_set.wavelength#text_phasing_MAD_set.wavelength_detailstext_phasing_MIR.detailsfloat_phasing_MIR.d_res_highfloat_phasing_MIR.d_res_lowfloat_phasing_MIR.FOMnkafloat_phasing_MIR.FOM_acentricomfloat_phasing_MIR.FOM_centric_motext_phasing_MIR.methodlint_phasing_MIR.reflnslyint_phasing_MIR.reflns_acentriclint_phasing_MIR.reflns_centricq.text_phasing_MIR.reflns_criterioncomfloat_phasing_MIR_der.d_res_highfloat_phasing_MIR_der.d_res_low.text_phasing_MIR_der.detailsline_phasing_MIR_der.id int_phasing_MIR_der.number_of_sitesfloat_phasing_MIR_der.power_acentricfloat_phasing_MIR_der.power_centric"float_phasing_MIR_der.R_cullis_acentric#float_phasing_MIR_der.R_cullis_anomalous!float_phasing_MIR_der.R_cullis_centric int_phasing_MIR_der.reflns_acentric!int_phasing_MIR_der.reflns_anomalousint_phasing_MIR_der.reflns_centric text_phasing_MIR_der.reflns_criteriafloat_phasing_MIR_der_refln.F_calcnt float_phasing_MIR_der_refln.F_calc_auat.float_phasing_MIR_der_refln.F_meass float_phasing_MIR_der_refln.F_meas_au#float_phasing_MIR_der_refln.F_meas_sigma&float_phasing_MIR_der_refln.F_meas_sigma_aufloat_phasing_MIR_der_refln.HL_A_isofloat_phasing_MIR_der_refln.HL_B_isofloat_phasing_MIR_der_refln.HL_C_isofloat_phasing_MIR_der_refln.HL_D_isoint_phasing_MIR_der_refln.index_hpt_int_phasing_MIR_der_refln.index_kt_pint_phasing_MIR_der_refln.index_ls_n!float_phasing_MIR_der_refln.phase_calc!float_phasing_MIR_der_shell.d_res_highde 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line_publ_manuscript_incl.extra_defn text_publ_manuscript_incl.extra_info line_publ_manuscript_incl.extra_itemfloat_refine.aniso_B[1][1]difloat_refine.aniso_B[1][2]ecfloat_refine.aniso_B[1][3]ecfloat_refine.aniso_B[2][2]ecfloat_refine.aniso_B[2][3]alfloat_refine.aniso_B[3][3]oufloat_refine.B_iso_maxalfloat_refine.B_iso_meandfloat_refine.B_iso_minal"float_refine.correlation_coeff_Fo_to_Fc'float_refine.correlation_coeff_Fo_to_Fc_freetext_refine.detailstfloat_refine.diff_density_maxextfloat_refine.diff_density_max_esdphafloat_refine.diff_density_minphafloat_refine.diff_density_min_esdingfloat_refine.diff_density_rmsmetfloat_refine.diff_density_rms_esd text_refine.ls_abs_structure_detailsfloat_refine.ls_abs_structure_Flack"float_refine.ls_abs_structure_Flack_esdfloat_refine.ls_abs_structure_Rogers#float_refine.ls_abs_structure_Rogers_esdfloat_refine.ls_d_res_highasfloat_refine.ls_d_res_lowfloat_refine.ls_extinction_coeffloat_refine.ls_extinction_coef_esdt text_refine.ls_extinction_expressiontext_refine.ls_extinction_methodfloat_refine.ls_goodness_of_fit_alln"float_refine.ls_goodness_of_fit_all_esdlfloat_refine.ls_goodness_of_fit_obsi"float_refine.ls_goodness_of_fit_obs_esdhucode_refine.ls_hydrogen_treatmentucode_refine.ls_matrix_typepint_refine.ls_number_constraintsint_refine.ls_number_parameterseint_refine.ls_number_reflns_allnint_refine.ls_number_reflns_obstint_refine.ls_number_reflns_R_freeint_refine.ls_number_reflns_R_workint_refine.ls_number_restraintshfloat_refine.ls_percent_reflns_obsin float_refine.ls_percent_reflns_R_freemetfloat_refine.ls_R_factor_allfloat_refine.ls_R_factor_obsfloat_refine.ls_R_factor_R_freer float_refine.ls_R_factor_R_free_errorcom(text_refine.ls_R_factor_R_free_error_detailsfloat_refine.ls_R_factor_R_workfloat_refine.ls_R_Fsqd_factor_obsphafloat_refine.ls_R_I_factor_obsR_ float_refine.ls_redundancy_reflns_all_de 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float_refine.solvent_model_param_ksol-float_refine_analyze.Luzzati_coordinate_error_freeoa,float_refine_analyze.Luzzati_coordinate_error_obs_MI&float_refine_analyze.Luzzati_d_res_low_freee%float_refine_analyze.Luzzati_d_res_low_obs_a$float_refine_analyze.Luzzati_sigma_a_free,text_refine_analyze.Luzzati_sigma_a_free_details#float_refine_analyze.Luzzati_sigma_a_obs+text_refine_analyze.Luzzati_sigma_a_obs_detailsh*float_refine_analyze.number_disordered_residues&float_refine_analyze.occupancy_sum_hydrogena*float_refine_analyze.occupancy_sum_non_hydrogenIfloat_refine_analyze.RG_d_res_highMIfloat_refine_analyze.RG_d_res_lowsinfloat_refine_analyze.RG_freefloat_refine_analyze.RG_work"float_refine_analyze.RG_free_work_ratiotext_refine_B_iso.classntext_refine_B_iso.detailsderucode_refine_B_iso.treatmentfloat_refine_B_iso.value$int_refine_funct_minimized.number_terms float_refine_funct_minimized.residualloaline_refine_funct_minimized.typefloat_refine_funct_minimized.weightcode_refine_hist.cycle_idz_etext_refine_hist.detailsfloat_refine_hist.d_res_highfloat_refine_hist.d_res_lown!int_refine_hist.number_atoms_solventint_refine_hist.number_atoms_totalint_refine_hist.number_reflns_allint_refine_hist.number_reflns_obsiso!int_refine_hist.number_reflns_R_free!int_refine_hist.number_reflns_R_workfloat_refine_hist.R_factor_allMtfloat_refine_hist.R_factor_obsenfloat_refine_hist.R_factor_R_freeentfloat_refine_hist.R_factor_R_worktext_refine_ls_restr.criterion_cfloat_refine_ls_restr.dev_idealp!float_refine_ls_restr.dev_ideal_targetint_refine_ls_restr.numberint_refine_ls_restr.rejectsline_refine_ls_restr.typeacefloat_refine_ls_restr.weightcode_refine_ls_restr_ncs.dom_id_&text_refine_ls_restr_ncs.ncs_model_detailsce"float_refine_ls_restr_ncs.rms_dev_B_isoa%float_refine_ls_restr_ncs.rms_dev_positionam!float_refine_ls_restr_ncs.weight_B_iso$float_refine_ls_restr_ncs.weight_positionloa*float_refine_ls_restr_type.distance_cutoff_hight)float_refine_ls_restr_type.distance_cutoff_lowtaline_refine_ls_restr_type.typefloat_refine_ls_shell.d_res_highfloat_refine_ls_shell.d_res_lowe"int_refine_ls_shell.number_reflns_all"int_refine_ls_shell.number_reflns_obsloa%int_refine_ls_shell.number_reflns_R_free%int_refine_ls_shell.number_reflns_R_work#float_refine_ls_shell.percent_reflns_obs&float_refine_ls_shell.percent_reflns_R_freenfloat_refine_ls_shell.R_factor_allx_float_refine_ls_shell.R_factor_obs float_refine_ls_shell.R_factor_R_freeine&float_refine_ls_shell.R_factor_R_free_errorc float_refine_ls_shell.R_factor_R_worknam&float_refine_ls_shell.redundancy_reflns_all&float_refine_ls_shell.redundancy_reflns_obscfloat_refine_ls_shell.wR_factor_alltfloat_refine_ls_shell.wR_factor_obsx!float_refine_ls_shell.wR_factor_R_free!float_refine_ls_shell.wR_factor_R_worktext_refine_occupancy.classtext_refine_occupancy.detailsextucode_refine_occupancy.treatmentfloat_refine_occupancy.value" float_refln.A_calcxtfloat_refln.A_calc_au float_refln.A_measepfloat_refln.A_meas_autl_ float_refln.B_calcubfloat_refln.B_calc_au float_refln.B_measonfloat_refln.B_meas_au_in float_refln.F_calcubfloat_refln.F_calc_auext float_refln.F_measfloat_refln.F_meas_audsofloat_refln.F_meas_sigmafloat_refln.F_meas_sigma_autfloat_refln.F_squared_calcssfloat_refln.F_squared_measfloat_refln.F_squared_sigma float_refln.fommint_refln.index_hy.cint_refln.index_k_boint_refln.index_lpubfloat_refln.intensity_calcbofloat_refln.intensity_measlefloat_refln.intensity_sigmax ucode_refln.statusmafloat_refln.phase_calcfloat_refln.phase_measemucode_refln.refinement_statusfloat_refln.sint_over_lambdaint_refln.symmetry_epsilonint_refln.symmetry_multiplicityfloat_refln.wavelengthfloat_refln_sys_abs.I]oufloat_refln_sys_abs.I_over_sigmaIint_refln_sys_abs.index_hloaint_refln_sys_abs.index_k_reint_refln_sys_abs.index_lfloat_refln_sys_abs.sigmaItofloat_reflns.B_iso_Wilson_estimatetext_reflns.data_reduction_detailstext_reflns.data_reduction_methodfloat_reflns.d_resolution_highfloat_reflns.d_resolution_lowtext_reflns.detailsmint_reflns.limit_h_maxdeint_reflns.limit_h_minefint_reflns.limit_k_maxint_reflns.limit_k_minFlint_reflns.limit_l_maxs_int_reflns.limit_l_minoaint_reflns.number_allint_reflns.number_obsturtext_reflns.observed_criterionre float_reflns.observed_criterion_F_max float_reflns.observed_criterion_F_min float_reflns.observed_criterion_I_maxext float_reflns.observed_criterion_I_minref"float_reflns.observed_criterion_sigma_F_"float_reflns.observed_criterion_sigma_Idfloat_reflns.percent_possible_obsls_text_reflns.R_free_detailsrefloat_reflns.Rmerge_F_allfloat_reflns.Rmerge_F_obstline_reflns_scale.group_codefloat_reflns_scale.meas_Ftrafloat_reflns_scale.meas_F_squaredrsefloat_reflns_scale.meas_intensityfloat_reflns_shell.d_res_highfloat_reflns_shell.d_res_low!float_reflns_shell.meanI_over_sigI_all!float_reflns_shell.meanI_over_sigI_obs!int_reflns_shell.number_measured_all!int_reflns_shell.number_measured_obsint_reflns_shell.number_possibleint_reflns_shell.number_unique_alloaint_reflns_shell.number_unique_obsre"float_reflns_shell.percent_possible_allf"float_reflns_shell.percent_possible_obsafloat_reflns_shell.Rmerge_F_allafloat_reflns_shell.Rmerge_F_obsfloat_reflns_shell.Rmerge_I_allfloat_reflns_shell.Rmerge_I_obsuline_software.classification_obline_software.compiler_namenline_software.compiler_versioninline_software.contact_authorline_software.contact_author_emailifline_software.dateodline_software.descriptionline_software.dependencieslsline_software.hardwareinuline_software.language_line_software.locationreline_software.modstext_software.nameR_ text_software.ostext_software.os_versionuline_software.typeline_software.version text_struct.titleSU_text_struct_asym.detailscode_struct_asym.idetext_struct_biol.detailsline_struct_biol.id_text_struct_biol_gen.detailssymop_struct_biol_gen.symmetryvetext_struct_biol_keywords.texte.text_struct_biol_view.details_reline_struct_biol_view.id"float_struct_biol_view.rot_matrix[1][1]"float_struct_biol_view.rot_matrix[1][2]o"float_struct_biol_view.rot_matrix[1][3]o"float_struct_biol_view.rot_matrix[2][1]e"float_struct_biol_view.rot_matrix[2][2]a"float_struct_biol_view.rot_matrix[2][3]e"float_struct_biol_view.rot_matrix[3][1]f"float_struct_biol_view.rot_matrix[3][2]"float_struct_biol_view.rot_matrix[3][3]text_struct_conf.detailscode_struct_conf.idetext_struct_conf_type.criteriaucode_struct_conf_type.idy_stext_struct_conf_type.referenceetext_struct_conn.detailscode_struct_conn.ideuline_struct_conn.ptnr1_rolesymop_struct_conn.ptnr1_symmetryuline_struct_conn.ptnr2_rolesymop_struct_conn.ptnr2_symmetrytext_struct_conn_type.criteriae_ucode_struct_conn_type.id_istext_struct_conn_type.referencettext_struct_keywords.texto.vfloat_struct_mon_details.prot_cismbetext_struct_mon_details.RSCCtext_struct_mon_details.RSRffloat_struct_mon_nucl.alphaafloat_struct_mon_nucl.betafloat_struct_mon_nucl.chi1float_struct_mon_nucl.chi2float_struct_mon_nucl.deltafloat_struct_mon_nucl.detailsnt_float_struct_mon_nucl.epsilonfloat_struct_mon_nucl.gammafloat_struct_mon_nucl.mean_B_allfloat_struct_mon_nucl.mean_B_baseisofloat_struct_mon_nucl.mean_B_phosreefloat_struct_mon_nucl.mean_B_sugarrkfloat_struct_mon_nucl.nu0r_afloat_struct_mon_nucl.nu1actfloat_struct_mon_nucl.nu2.R_float_struct_mon_nucl.nu3inefloat_struct_mon_nucl.nu4extfloat_struct_mon_nucl.Pfloat_struct_mon_nucl.RSCC_allfloat_struct_mon_nucl.RSCC_basefloat_struct_mon_nucl.RSCC_phosfloat_struct_mon_nucl.RSCC_sugarfloat_struct_mon_nucl.RSR_allfloat_struct_mon_nucl.RSR_basedefloat_struct_mon_nucl.RSR_phosxtfloat_struct_mon_nucl.RSR_sugarfloat_struct_mon_nucl.tau0defloat_struct_mon_nucl.tau1stfloat_struct_mon_nucl.tau2oafloat_struct_mon_nucl.tau3float_struct_mon_nucl.tau4htfloat_struct_mon_nucl.taums_float_struct_mon_nucl.zetafloat_struct_mon_prot.chi1e_float_struct_mon_prot.chi2_rfloat_struct_mon_prot.chi3nefloat_struct_mon_prot.chi4refloat_struct_mon_prot.chi5t_float_struct_mon_prot.detailsfloat_struct_mon_prot.RSCC_alloafloat_struct_mon_prot.RSCC_mainnfloat_struct_mon_prot.RSCC_sidebfloat_struct_mon_prot.RSR_allls_float_struct_mon_prot.RSR_mainrefloat_struct_mon_prot.RSR_sidefloat_struct_mon_prot.mean_B_allfloat_struct_mon_prot.mean_B_mainfloat_struct_mon_prot.mean_B_sideinefloat_struct_mon_prot.omegatfloat_struct_mon_prot.phiinefloat_struct_mon_prot.psitext_struct_ncs_dom.details_code_struct_ncs_dom.ideltext_struct_ncs_ens.detailsacode_struct_ncs_ens.idline_struct_ncs_ens.point_groupxcode_struct_ncs_oper.codefactext_struct_ncs_oper.detailscode_struct_ncs_oper.idfloat_struct_ncs_oper.matrix[1][1]effloat_struct_ncs_oper.matrix[1][2]nefloat_struct_ncs_oper.matrix[1][3]ccfloat_struct_ncs_oper.matrix[2][1]n.float_struct_ncs_oper.matrix[2][2]float_struct_ncs_oper.matrix[2][3]refloat_struct_ncs_oper.matrix[3][1]ubfloat_struct_ncs_oper.matrix[3][2]float_struct_ncs_oper.matrix[3][3]mefloat_struct_ncs_oper.vector[1]float_struct_ncs_oper.vector[2]float_struct_ncs_oper.vector[3].line_struct_ref.db_code.line_struct_ref.db_name.text_struct_ref.detailsecode_struct_ref.iducode_struct_ref.seq_alignucode_struct_ref.seq_difcode_struct_ref_seq.align_idint_struct_ref_seq.db_align_begoint_struct_ref_seq.db_align_endtext_struct_ref_seq.detailstext_struct_ref_seq_dif.detailsatext_struct_sheet.detailscodcode_struct_sheet.idint_struct_sheet.number_strands.text_struct_sheet.typen.int_struct_sheet_order.offsetln.ucode_struct_sheet_order.senseetcode_struct_sheet_range.idetsymop_struct_sheet_range.symmetryengint_struct_sheet_topology.offsetucode_struct_sheet_topology.sensetext_struct_site.detailsline_struct_site.idntext_struct_site_gen.detailsline_struct_site_gen.id_symop_struct_site_gen.symmetry_Wtext_struct_site_keywords.texttatext_struct_site_view.detailsns.line_struct_site_view.id"float_struct_site_view.rot_matrix[1][1]e"float_struct_site_view.rot_matrix[1][2]a"float_struct_site_view.rot_matrix[1][3]"float_struct_site_view.rot_matrix[2][1]t"float_struct_site_view.rot_matrix[2][2]"float_struct_site_view.rot_matrix[2][3]l"float_struct_site_view.rot_matrix[3][1]"float_struct_site_view.rot_matrix[3][2]f"float_struct_site_view.rot_matrix[3][3]sucode_symmetry.cell_settingaint_symmetry.Int_Tables_numberline_symmetry.space_group_name_Hallline_symmetry.space_group_name_H-Mefcode_symmetry_equiv.idcrline_symmetry_equiv.pos_as_xyzbscode_atom_site.adp_typecode_atom_site.refinement_flagscode_atom_site.refinement_flags_adpa%code_atom_site.refinement_flags_occupancyge_ code_atom_site.refinement_flags_posntext_atom_sites.special_details!text_atom_type.scat_dispersion_sourcecode_audit_link.block_codetext_audit_link.block_descriptionfloat_cell.reciprocal_angle_alphafloat_cell.reciprocal_angle_betafloat_cell.reciprocal_angle_gammas float_cell.reciprocal_angle_alpha_esdfloat_cell.reciprocal_angle_beta_esd float_cell.reciprocal_angle_gamma_esdfloat_cell.reciprocal_length_afloat_cell.reciprocal_length_bfloat_cell.reciprocal_length_ce_float_cell.reciprocal_length_a_esdsifloat_cell.reciprocal_length_b_esdF_float_cell.reciprocal_length_c_esds code_chemical.absolute_configurationfloat_chemical.melting_point_gtfloat_chemical.melting_point_ltline_chemical.optical_rotationtext_chemical.properties_biologicaltext_chemical.properties_physicalsof#float_chemical.temperature_decomposition'float_chemical.temperature_decomposition_esd&float_chemical.temperature_decomposition_gtr&float_chemical.temperature_decomposition_lt!float_chemical.temperature_sublimationar%float_chemical.temperature_sublimation_esdxt$float_chemical.temperature_sublimation_gt$float_chemical.temperature_sublimation_ltsiocode_citation.database_id_CSDtext_database.CSD_historyline_database.code_CASxtline_database.code_CSDneline_database.code_ICSDrline_database.code_MDFmoline_database.code_NBSline_database.code_PDBe.line_database.code_PDFdeline_database.code_depnum_ccdc_fiz"line_database.code_depnum_ccdc_journal"line_database.code_depnum_ccdc_archivefloat_diffrn.ambient_pressure[1]float_diffrn.ambient_pressure_esdtrifloat_diffrn.ambient_pressure_gtfloat_diffrn.ambient_pressure_ltfloat_diffrn.ambient_temp_gtfloat_diffrn.ambient_temp_lttext_diffrn_attenuator.material] float_diffrn_detector.area_resol_mean[3]float_diffrn_detector.dtimescode_diffrn_refln.class_codefloat_diffrn_refln.intensity_ufloat_diffrn_reflns.av_unetI/netIextfloat_diffrn_reflns_class.av_R_eqstrfloat_diffrn_reflns_class.av_sgI/Idefloat_diffrn_reflns_class.av_uI/Icode_diffrn_reflns_class.code text_diffrn_reflns_class.descriptionfloat_diffrn_reflns_class.d_res_highfloat_diffrn_reflns_class.d_res_lowtint_diffrn_reflns_class.numbernnfloat_diffrn_source.take-off_angledsfloat_diffrn_standards.scale_ulsline_exptl_crystal.colour_lustreline_exptl_crystal.colour_modifierRfline_exptl_crystal.colour_primaryfloat_exptl_crystal.density_measfloat_exptl_crystal.density_meas_esdfloat_exptl_crystal.density_meas_gtnfloat_exptl_crystal.density_meas_lte float_exptl_crystal.density_meas_temp$float_exptl_crystal.density_meas_temp_esdloa#float_exptl_crystal.density_meas_temp_gt#float_exptl_crystal.density_meas_temp_ltint_geom_bond.valenceloacode_publ_author.id_iucrfloat_refine.ls_R_factor_gtfloat_refine.ls_goodness_of_fit_gtfloat_refine.ls_goodness_of_fit_reftfloat_refine.ls_shift_over_su_maxmonfloat_refine.ls_shift_over_su_max_ltfloat_refine.ls_shift_over_su_mean float_refine.ls_shift_over_su_mean_ltcode_refine_ls_class.codefloat_refine_ls_class.d_res_highfloat_refine_ls_class.d_res_lowfloat_refine_ls_class.R_factor_gtfloat_refine_ls_class.R_factor_alloafloat_refine_ls_class.R_Fsqd_factortfloat_refine_ls_class.R_I_factorfloat_refine_ls_class.wR_factor_allccode_refln.class_codemonfloat_refln.d_spacinguctcode_refln.include_statusuctfloat_refln.mean_path_length_tbarnucfloat_reflns.Friedel_coverage.chint_reflns.number_gttext_reflns.threshold_expressioncode_reflns_class.codeontext_reflns_class.descriptionprofloat_reflns_class.d_res_high.defloat_reflns_class.d_res_lowint_reflns_class.number_gtonint_reflns_class.number_totalmonfloat_reflns_class.R_factor_allnfloat_reflns_class.R_factor_gtonfloat_reflns_class.R_Fsqd_factorfloat_reflns_class.R_I_factormonfloat_reflns_class.wR_factor_all float_reflns_shell.meanI_over_sigI_gtprofloat_reflns_shell.meanI_over_uI_allfloat_reflns_shell.meanI_over_uI_gte int_reflns_shell.number_measured_gtint_reflns_shell.number_unique_gtode!float_reflns_shell.percent_possible_gts.float_reflns_shell.Rmerge_F_gtfloat_reflns_shell.Rmerge_I_gtpxcode_space_group.crystal_systemcode_space_group.idtint_space_group.IT_numberidline_space_group.name_Hallixline_space_group.name_H-M_alt.macode_space_group_symop.idncs line_space_group_symop.operation_xyzcode_space_group_symop.sg_idcode_valence_param.atom_1int_valence_param.atom_1_valencecode_valence_param.atom_2]ubint_valence_param.atom_2_valencefloat_valence_param.Bopetext_valence_param.detailsctcode_valence_param.idloacode_valence_param.ref_idfloat_valence_param.Rocode_valence_ref.id.text_valence_ref.reference$code_geom_angle.atom_site_auth_asym_id_1$code_geom_angle.atom_site_auth_asym_id_2$code_geom_angle.atom_site_auth_asym_id_3#code_geom_bond.atom_site_auth_asym_id_1s#code_geom_bond.atom_site_auth_asym_id_2l&code_geom_contact.atom_site_auth_asym_id_1&code_geom_contact.atom_site_auth_asym_id_2tr$code_geom_hbond.atom_site_auth_asym_id_A$code_geom_hbond.atom_site_auth_asym_id_D$code_geom_hbond.atom_site_auth_asym_id_H&code_geom_torsion.atom_site_auth_asym_id_1er&code_geom_torsion.atom_site_auth_asym_id_2&code_geom_torsion.atom_site_auth_asym_id_3t_&code_geom_torsion.atom_site_auth_asym_id_4hecode_struct_conf.beg_auth_asym_iditecode_struct_conf.end_auth_asym_idcode_struct_conn.ptnr1_auth_asym_idecode_struct_conn.ptnr2_auth_asym_idtcode_struct_mon_nucl.auth_asym_idkeycode_struct_mon_prot.auth_asym_id.de!code_struct_mon_prot_cis.auth_asym_id$code_struct_ncs_dom_lim.beg_auth_asym_id$code_struct_ncs_dom_lim.end_auth_asym_id$code_struct_sheet_range.beg_auth_asym_id$code_struct_sheet_range.end_auth_asym_idcode_struct_site_gen.auth_asym_id$atcode_geom_angle.atom_site_auth_atom_id_1$atcode_geom_angle.atom_site_auth_atom_id_2$atcode_geom_angle.atom_site_auth_atom_id_3oa#atcode_geom_bond.atom_site_auth_atom_id_1_sy#atcode_geom_bond.atom_site_auth_atom_id_2es_&atcode_geom_contact.atom_site_auth_atom_id_1&atcode_geom_contact.atom_site_auth_atom_id_2$atcode_geom_hbond.atom_site_auth_atom_id_Aeq$atcode_geom_hbond.atom_site_auth_atom_id_D$atcode_geom_hbond.atom_site_auth_atom_id_Hde&atcode_geom_torsion.atom_site_auth_atom_id_1&atcode_geom_torsion.atom_site_auth_atom_id_2&atcode_geom_torsion.atom_site_auth_atom_id_3&atcode_geom_torsion.atom_site_auth_atom_id_4atcode_struct_conn.ptnr1_auth_atom_idatcode_struct_conn.ptnr2_auth_atom_id,atcode_struct_sheet_hbond.range_1_beg_auth_atom_id.r,atcode_struct_sheet_hbond.range_1_end_auth_atom_idmm,atcode_struct_sheet_hbond.range_2_beg_auth_atom_id,atcode_struct_sheet_hbond.range_2_end_auth_atom_id.ratcode_struct_site_gen.auth_atom_ide$code_geom_angle.atom_site_auth_comp_id_1$code_geom_angle.atom_site_auth_comp_id_2$code_geom_angle.atom_site_auth_comp_id_3#code_geom_bond.atom_site_auth_comp_id_1_#code_geom_bond.atom_site_auth_comp_id_2&code_geom_contact.atom_site_auth_comp_id_1&code_geom_contact.atom_site_auth_comp_id_2ic$code_geom_hbond.atom_site_auth_comp_id_A$code_geom_hbond.atom_site_auth_comp_id_D$code_geom_hbond.atom_site_auth_comp_id_H&code_geom_torsion.atom_site_auth_comp_id_1on&code_geom_torsion.atom_site_auth_comp_id_2sd&code_geom_torsion.atom_site_auth_comp_id_3tr&code_geom_torsion.atom_site_auth_comp_id_4tcode_struct_conf.beg_auth_comp_idaticode_struct_conf.end_auth_comp_idblicode_struct_conn.ptnr1_auth_comp_iducode_struct_conn.ptnr2_auth_comp_idtcode_struct_mon_nucl.auth_comp_idcitcode_struct_mon_prot.auth_comp_idbas!code_struct_mon_prot_cis.auth_comp_idSxt$code_struct_ncs_dom_lim.beg_auth_comp_id$code_struct_ncs_dom_lim.end_auth_comp_id$code_struct_sheet_range.beg_auth_comp_id$code_struct_sheet_range.end_auth_comp_idcode_struct_site_gen.auth_comp_id_cc#code_geom_angle.atom_site_auth_seq_id_1j#code_geom_angle.atom_site_auth_seq_id_2a#code_geom_angle.atom_site_auth_seq_id_3]"code_geom_bond.atom_site_auth_seq_id_1"code_geom_bond.atom_site_auth_seq_id_2%code_geom_contact.atom_site_auth_seq_id_1frn%code_geom_contact.atom_site_auth_seq_id_2_lt#code_geom_hbond.atom_site_auth_seq_id_A#code_geom_hbond.atom_site_auth_seq_id_D#code_geom_hbond.atom_site_auth_seq_id_Hf%code_geom_torsion.atom_site_auth_seq_id_1ten%code_geom_torsion.atom_site_auth_seq_id_2ext%code_geom_torsion.atom_site_auth_seq_id_3%code_geom_torsion.atom_site_auth_seq_id_4loacode_struct_conf.beg_auth_seq_idcode_struct_conf.end_auth_seq_idcode_struct_conn.ptnr1_auth_seq_idcode_struct_conn.ptnr2_auth_seq_idcode_struct_mon_nucl.auth_seq_idcode_struct_mon_prot.auth_seq_id code_struct_mon_prot_cis.auth_seq_id#code_struct_ncs_dom_lim.beg_auth_seq_ide#code_struct_ncs_dom_lim.end_auth_seq_idc+code_struct_sheet_hbond.range_1_beg_auth_seq_idu+code_struct_sheet_hbond.range_1_end_auth_seq_id+code_struct_sheet_hbond.range_2_beg_auth_seq_ida+code_struct_sheet_hbond.range_2_end_auth_seq_ids#code_struct_sheet_range.beg_auth_seq_id.#code_struct_sheet_range.end_auth_seq_id.code_struct_site_gen.auth_seq_idint_atom_site.chemical_conn_numberoacode_atom_site.footnote_idcode_atom_site_anisotrop.idcode_geom_angle.atom_site_id_1oacode_geom_angle.atom_site_id_2recode_geom_angle.atom_site_id_3oacode_geom_bond.atom_site_id_1code_geom_bond.atom_site_id_2code_geom_contact.atom_site_id_1code_geom_contact.atom_site_id_2code_geom_hbond.atom_site_id_Amecode_geom_hbond.atom_site_id_Dodcode_geom_hbond.atom_site_id_Hs_code_geom_torsion.atom_site_id_1code_geom_torsion.atom_site_id_2code_geom_torsion.atom_site_id_3code_geom_torsion.atom_site_id_4code_atom_site.label_alt_idecode_atom_site.label_asym_idatcode_atom_site.label_atom_iddeucode_atom_site.label_comp_idln.code_atom_site.label_entity_id_sint_atom_site.label_seq_idatcode_atom_site.type_symbolns code_atom_site_anisotrop.type_symbolcode_atom_sites.entry_idcode_atom_sites_alt_gen.alt_idco$code_geom_angle.atom_site_label_alt_id_1$code_geom_angle.atom_site_label_alt_id_2$code_geom_angle.atom_site_label_alt_id_3#code_geom_bond.atom_site_label_alt_id_1_#code_geom_bond.atom_site_label_alt_id_2n&code_geom_contact.atom_site_label_alt_id_1&code_geom_contact.atom_site_label_alt_id_2ns$code_geom_hbond.atom_site_label_alt_id_A$code_geom_hbond.atom_site_label_alt_id_D$code_geom_hbond.atom_site_label_alt_id_H&code_geom_torsion.atom_site_label_alt_id_1te&code_geom_torsion.atom_site_label_alt_id_2&code_geom_torsion.atom_site_label_alt_id_3oa&code_geom_torsion.atom_site_label_alt_id_4recode_struct_conn.ptnr1_label_alt_idscode_struct_conn.ptnr2_label_alt_idpcode_struct_mon_nucl.label_alt_ididtcode_struct_mon_prot.label_alt_id!code_struct_mon_prot_cis.label_alt_idspa$code_struct_ncs_dom_lim.beg_label_alt_id$code_struct_ncs_dom_lim.end_label_alt_idcode_struct_site_gen.label_alt_id_idcode_atom_sites_alt_gen.ens_idcode_chemical_conn_atom.type_symbolcode_chem_comp_atom.type_symbol&code_phasing_MIR_der_site.atom_type_symbolnccode_cell.entry_idalcode_cell_measurement.entry_idce"ucode_chem_comp.mon_nstd_parent_comp_iducode_chem_comp_atom.comp_iducode_chem_comp_angle.comp_idextucode_chem_comp_bond.comp_iducode_chem_comp_chir.comp_iducode_chem_comp_chir_atom.comp_idd_2ucode_chem_comp_plane.comp_idh_aucode_chem_comp_plane_atom.comp_idutucode_chem_comp_tor.comp_idaucode_chem_comp_tor_value.comp_id_coucode_entity_poly_seq.mon_id%ucode_geom_angle.atom_site_label_comp_id_1%ucode_geom_angle.atom_site_label_comp_id_2%ucode_geom_angle.atom_site_label_comp_id_3de$ucode_geom_bond.atom_site_label_comp_id_1geo$ucode_geom_bond.atom_site_label_comp_id_2geo'ucode_geom_contact.atom_site_label_comp_id_1'ucode_geom_contact.atom_site_label_comp_id_2%ucode_geom_hbond.atom_site_label_comp_id_Atr%ucode_geom_hbond.atom_site_label_comp_id_Dnf%ucode_geom_hbond.atom_site_label_comp_id_H_a'ucode_geom_torsion.atom_site_label_comp_id_1'ucode_geom_torsion.atom_site_label_comp_id_2'ucode_geom_torsion.atom_site_label_comp_id_3'ucode_geom_torsion.atom_site_label_comp_id_4ucode_struct_conf.beg_label_comp_iducode_struct_conf.end_label_comp_id ucode_struct_conn.ptnr1_label_comp_id ucode_struct_conn.ptnr2_label_comp_iducode_struct_mon_nucl.label_comp_iducode_struct_mon_prot.label_comp_id"ucode_struct_mon_prot_cis.label_comp_idd%ucode_struct_ncs_dom_lim.beg_label_comp_idid%ucode_struct_ncs_dom_lim.end_label_comp_idd_ucode_struct_ref_seq_dif.db_mon_idh_ucode_struct_ref_seq_dif.mon_id.%ucode_struct_sheet_range.beg_label_comp_idt.%ucode_struct_sheet_range.end_label_comp_idatucode_struct_site_gen.label_comp_id_uline_chem_comp_link.type_comp_1uline_chem_comp_link.type_comp_2atcode_chem_comp_angle.atom_id_1atcode_chem_comp_angle.atom_id_2atcode_chem_comp_angle.atom_id_3atcode_chem_comp_bond.atom_id_1atcode_chem_comp_bond.atom_id_2_atcode_chem_comp_chir.atom_idautatcode_chem_comp_chir_atom.atom_idr2atcode_chem_comp_plane_atom.atom_id_atcode_chem_comp_tor.atom_id_1atcode_chem_comp_tor.atom_id_2_aatcode_chem_comp_tor.atom_id_3onatcode_chem_comp_tor.atom_id_4co%atcode_geom_angle.atom_site_label_atom_id_1%atcode_geom_angle.atom_site_label_atom_id_2e%atcode_geom_angle.atom_site_label_atom_id_3o$atcode_geom_bond.atom_site_label_atom_id_1an$atcode_geom_bond.atom_site_label_atom_id_2.a'atcode_geom_contact.atom_site_label_atom_id_1ite'atcode_geom_contact.atom_site_label_atom_id_2uth%atcode_geom_hbond.atom_site_label_atom_id_Ah%atcode_geom_hbond.atom_site_label_atom_id_Dc%atcode_geom_hbond.atom_site_label_atom_id_H_'atcode_geom_torsion.atom_site_label_atom_id_1'atcode_geom_torsion.atom_site_label_atom_id_2'atcode_geom_torsion.atom_site_label_atom_id_3'atcode_geom_torsion.atom_site_label_atom_id_4ode atcode_struct_conn.ptnr1_label_atom_id atcode_struct_conn.ptnr2_label_atom_idde-atcode_struct_sheet_hbond.range_1_beg_label_atom_idn-atcode_struct_sheet_hbond.range_1_end_label_atom_idt-atcode_struct_sheet_hbond.range_2_beg_label_atom_ide-atcode_struct_sheet_hbond.range_2_end_label_atom_idtatcode_struct_site_gen.label_atom_idcode_chem_comp_chir_atom.chir_idcode_chem_comp_link.link_idcode_chem_comp_plane_atom.plane_idcode_chem_comp_tor_value.tor_idmcode_chem_link_angle.link_idcode_chem_link_bond.link_id.code_chem_link_chir.link_idecode_chem_link_plane.link_idcode_chem_link_tor.link_id_scode_entity_link.link_idcode_chem_link_chir_atom.chir_idcode_chem_link_plane_atom.plane_iddecode_chem_link_tor_value.tor_idcode_chemical.entry_ide_int_chemical_conn_bond.atom_1nd.int_chemical_conn_bond.atom_2geocode_chemical_formula.entry_idcode_citation_author.citation_idcode_citation_editor.citation_idcode_software.citation_id.atcode_computing.entry_idcode_database.entry_ideqcode_database_PDB_matrix.entry_idte_ int_database_PDB_rev_record.rev_numgcode_diffrn.crystal_idt_code_diffrn_detector.diffrn_idt_code_diffrn_measurement.diffrn_idct_code_diffrn_orient_matrix.diffrn_id_code_diffrn_orient_refln.diffrn_idn_code_diffrn_radiation.diffrn_id_code_diffrn_refln.diffrn_idrcode_diffrn_reflns.diffrn_idcode_diffrn_source.diffrn_id code_diffrn_standard_refln.diffrn_idcode_diffrn_standards.diffrn_idecode_diffrn_radiation.wavelength_idecode_diffrn_refln.wavelength_idacode_refln.wavelength_idcode_diffrn_refln.attenuator_codect_code_diffrn_refln.scale_group_codetrcode_diffrn_refln.standard_codecode_entity_keywords.entity_idcode_entity_link.entity_id_1code_entity_link.entity_id_2code_entity_name_com.entity_idcode_entity_name_sys.entity_idcode_entity_poly.entity_idcode_entity_poly_seq.entity_idcode_entity_src_gen.entity_idcode_entity_src_nat.entity_idcode_struct_asym.entity_id_1code_struct_ref.entity_idte_int_entity_link.entity_seq_num_1int_entity_link.entity_seq_num_2$int_geom_angle.atom_site_label_seq_id_1$int_geom_angle.atom_site_label_seq_id_2$int_geom_angle.atom_site_label_seq_id_3o#int_geom_bond.atom_site_label_seq_id_1io#int_geom_bond.atom_site_label_seq_id_2lt&int_geom_contact.atom_site_label_seq_id_1&int_geom_contact.atom_site_label_seq_id_2m_s$int_geom_hbond.atom_site_label_seq_id_Al$int_geom_hbond.atom_site_label_seq_id_Dt$int_geom_hbond.atom_site_label_seq_id_H&int_geom_torsion.atom_site_label_seq_id_1ato&int_geom_torsion.atom_site_label_seq_id_2lt_&int_geom_torsion.atom_site_label_seq_id_3d_1&int_geom_torsion.atom_site_label_seq_id_4int_struct_conf.beg_label_seq_idint_struct_conf.end_label_seq_idint_struct_conn.ptnr1_label_seq_idteint_struct_conn.ptnr2_label_seq_idatint_struct_mon_nucl.label_seq_idint_struct_mon_prot.label_seq_id!int_struct_mon_prot_cis.label_seq_id$int_struct_ncs_dom_lim.beg_label_seq_id$int_struct_ncs_dom_lim.end_label_seq_idint_struct_ref_seq.seq_align_begint_struct_ref_seq.seq_align_endint_struct_ref_seq_dif.seq_numto,int_struct_sheet_hbond.range_1_beg_label_seq_ido,int_struct_sheet_hbond.range_1_end_label_seq_idn,int_struct_sheet_hbond.range_2_beg_label_seq_idt,int_struct_sheet_hbond.range_2_end_label_seq_id$int_struct_sheet_range.beg_label_seq_id$int_struct_sheet_range.end_label_seq_idint_struct_site_gen.label_seq_idcode_entry_link.entry_idcode_exptl.entry_idrcode_geom.entry_idcode_journal.entry_idns_code_phasing_averaging.entry_idecode_phasing_isomorphous.entry_idsymcode_phasing_MAD.entry_idsitcode_phasing_MIR.entry_idcelcode_publ.entry_idelcode_publ_manuscript_incl.entry_id_ccode_refine.entry_idcode_refine_analyze.entry_idcode_reflns.entry_idcode_struct.entry_idcode_struct_keywords.entry_idmp_code_struct_mon_details.entry_idcode_symmetry.entry_idchcode_exptl_crystal_face.crystal_id_ccode_exptl_crystal_grow.crystal_id_c#code_exptl_crystal_grow_comp.crystal_iducode_refln.crystal_idity%code_geom_angle.atom_site_label_asym_id_1e_l%code_geom_angle.atom_site_label_asym_id_2e_l%code_geom_angle.atom_site_label_asym_id_3e_l$code_geom_bond.atom_site_label_asym_id_1$code_geom_bond.atom_site_label_asym_id_2'code_geom_contact.atom_site_label_asym_id_1a'code_geom_contact.atom_site_label_asym_id_2a%code_geom_hbond.atom_site_label_asym_id_Aato%code_geom_hbond.atom_site_label_asym_id_Dato%code_geom_hbond.atom_site_label_asym_id_Hato'code_geom_torsion.atom_site_label_asym_id_1a'code_geom_torsion.atom_site_label_asym_id_2a'code_geom_torsion.atom_site_label_asym_id_3a'code_geom_torsion.atom_site_label_asym_id_4acode_phasing_MAD_clust.expt_idstcode_phasing_MAD_set.clust_idcodcode_phasing_MAD_ratio.clust_idcode_phasing_MAD_set.expt_idcode_phasing_MAD_ratio.expt_idcofloat_phasing_MAD_ratio.wavelength_1float_phasing_MAD_ratio.wavelength_2line_phasing_MAD_set.set_idoline_phasing_MIR_der.der_set_idtline_phasing_MIR_der_refln.der_idcodline_phasing_MIR_der_shell.der_idline_phasing_MIR_der_site.der_idline_phasing_MIR_der.native_set_idline_phasing_MIR_der_refln.set_iddt.line_phasing_set_refln.set_idlabline_refln.scale_group_codetcode_struct_biol_gen.asym_idcode_struct_conf.beg_label_asym_id_ccode_struct_conf.end_label_asym_idmp code_struct_conn.ptnr1_label_asym_id code_struct_conn.ptnr2_label_asym_idcode_struct_mon_nucl.label_asym_id_icode_struct_mon_prot.label_asym_id2_"code_struct_mon_prot_cis.label_asym_id%code_struct_ncs_dom_lim.beg_label_asym_idtco%code_struct_ncs_dom_lim.end_label_asym_idem_%code_struct_sheet_range.beg_label_asym_idato%code_struct_sheet_range.end_label_asym_idcode_struct_site_gen.label_asym_idline_struct_biol_gen.biol_idline_struct_biol_keywords.biol_idte_line_struct_biol_view.biol_idnglline_struct_ref.biol_iducode_struct_conf.conf_type_ididucode_struct_conn.conn_type_id_lcode_struct_ncs_dom_lim.dom_idntcode_struct_ncs_ens_gen.dom_id_1code_struct_ncs_ens_gen.dom_id_2code_struct_ncs_ens_gen.ens_ide_code_struct_ncs_ens_gen.oper_idncode_struct_ref_seq.ref_idcode_struct_ref_seq_dif.align_idcode_struct_sheet_hbond.sheet_idcode_struct_sheet_order.sheet_idcode_struct_sheet_range.sheet_idcode_struct_sheet_topology.sheet_idcode_struct_sheet_hbond.range_id_1l_code_struct_sheet_hbond.range_id_2r1code_struct_sheet_order.range_id_1.pcode_struct_sheet_order.range_id_2sh!code_struct_sheet_topology.range_id_1tco!code_struct_sheet_topology.range_id_2line_struct_site_gen.site_idline_struct_site_keywords.site_id_shline_struct_site_view.site_idcodenameindex_0_V9item_type_conditionsiesd_atom_site.aniso_B[1][1]esd_atom_site.aniso_B[1][2]resd_atom_site.aniso_B[1][3]nesd_atom_site.aniso_B[2][2]kesd_atom_site.aniso_B[2][3]kesd_atom_site.aniso_B[3][3]nesd_atom_site.aniso_U[1][1]_esd_atom_site.aniso_U[1][2]desd_atom_site.aniso_U[1][3]iesd_atom_site.aniso_U[2][2]oesd_atom_site.aniso_U[2][3]tesd_atom_site.aniso_U[3][3]aesd_atom_site.B_equiv_geom_meanoesd_atom_site.B_iso_or_equivesd_atom_site.Cartn_xcheesd_atom_site.Cartn_yesd_atom_site.Cartn_zesd_atom_site.fract_xtioesd_atom_site.fract_yatiesd_atom_site.fract_zg.eesd_atom_site.occupancynesd_atom_site.U_equiv_geom_meanxesd_atom_site.U_iso_or_equivesd_atom_site_anisotrop.B[1][1].esd_atom_site_anisotrop.B[1][2]resd_atom_site_anisotrop.B[1][3]mesd_atom_site_anisotrop.B[2][2]eesd_atom_site_anisotrop.B[2][3]_esd_atom_site_anisotrop.B[3][3]fesd_atom_site_anisotrop.U[1][1]fesd_atom_site_anisotrop.U[1][2]_esd_atom_site_anisotrop.U[1][3]resd_atom_site_anisotrop.U[2][2]desd_atom_site_anisotrop.U[2][3]nesd_atom_site_anisotrop.U[3][3]iesd_cell.angle_alphaesd_cell.angle_betaaesd_cell.angle_gammaesd_cell.length_aeflesd_cell.length_besd_cell.length_c_co esd_cell.volume_esd_cell_measurement.pressurety_esd_cell_measurement.tempentesd_chem_comp_angle.value_angle_esd_chem_comp_angle.value_distmeesd_chem_comp_atom.model_Cartn_xesd_chem_comp_atom.model_Cartn_yesd_chem_comp_atom.model_Cartn_zesd_chem_comp_bond.value_disten.esd_chem_comp_chir.volume_three.esd_chem_comp_tor_value.angleentesd_chem_comp_tor_value.distesd_chem_link_angle.value_anglesesd_chem_link_angle.value_dist_sesd_chem_link_bond.value_distiteesd_chem_link_chir.volume_threeaesd_chem_link_tor_value.angleeomesd_chem_link_tor_value.distesd_diffrn.ambient_tempeesd_exptl_crystal_grow.pressure_esd_exptl_crystal_grow.tempnesd_geom_angle.valueesd_geom_bond.disttoesd_geom_contact.distesd_geom_hbond.angle_DHAesd_geom_hbond.dist_DAm_esd_geom_hbond.dist_DHt_esd_geom_hbond.dist_HAHesd_geom_torsion.valuesiesd_phasing_MIR_der_refln.F_meas esd_phasing_MIR_der_refln.F_meas_au_esd_phasing_MIR_der_site.B_isoesd_phasing_MIR_der_site.Cartn_xesd_phasing_MIR_der_site.Cartn_yesd_phasing_MIR_der_site.Cartn_zesd_phasing_MIR_der_site.fract_xesd_phasing_MIR_der_site.fract_yesd_phasing_MIR_der_site.fract_z$esd_phasing_MIR_der_site.occupancy_anome#esd_phasing_MIR_der_site.occupancy_isoseesd_phasing_set_refln.F_measesd_phasing_set_refln.F_meas_audesd_refine.diff_density_max_esd_refine.diff_density_minesd_refine.diff_density_rmsesd_refine.ls_abs_structure_Flackesd_refine.ls_abs_structure_Rogersdoesd_refine.ls_extinction_coef1_eesd_refine.ls_goodness_of_fit_allhboesd_refine.ls_goodness_of_fit_obstru esd_refln.F_measesd_refln.F_meas_auuesd_refln_sys_abs.Iesd_cell.reciprocal_angle_alphalesd_cell.reciprocal_angle_betabeesd_cell.reciprocal_angle_gammadesd_cell.reciprocal_length_aesd_cell.reciprocal_length_besd_cell.reciprocal_length_c#esd_chemical.temperature_decompositionso!esd_chemical.temperature_sublimationesd_diffrn.ambient_pressureResd_exptl_crystal.density_measel esd_exptl_crystal.density_meas_tempccodenameefindex_0dV9s. item_unitse8pi2_angstroms_squared_atom_site.aniso_B[1][1]8pi2_angstroms_squared_atom_site.aniso_B[1][1]_esdtr8pi2_angstroms_squared_atom_site.aniso_B[1][2]_c8pi2_angstroms_squared_atom_site.aniso_B[1][2]_esdde8pi2_angstroms_squared_atom_site.aniso_B[1][3].c8pi2_angstroms_squared_atom_site.aniso_B[1][3]_esdd_8pi2_angstroms_squared_atom_site.aniso_B[2][2]_l8pi2_angstroms_squared_atom_site.aniso_B[2][2]_esd8pi2_angstroms_squared_atom_site.aniso_B[2][3]de8pi2_angstroms_squared_atom_site.aniso_B[2][3]_esdac8pi2_angstroms_squared_atom_site.aniso_B[3][3]at8pi2_angstroms_squared_atom_site.aniso_B[3][3]_esdlaangstroms_squared_atom_site.aniso_U[1][1]_laangstroms_squared_atom_site.aniso_U[1][1]_esdel_angstroms_squared_atom_site.aniso_U[1][2]abeangstroms_squared_atom_site.aniso_U[1][2]_esd_asangstroms_squared_atom_site.aniso_U[1][3]_asangstroms_squared_atom_site.aniso_U[1][3]_esdm_iangstroms_squared_atom_site.aniso_U[2][2]angstroms_squared_atom_site.aniso_U[2][2]_esdingangstroms_squared_atom_site.aniso_U[2][3]expangstroms_squared_atom_site.aniso_U[2][3]_esdangstroms_squared_atom_site.aniso_U[3][3]_phangstroms_squared_atom_site.aniso_U[3][3]_esdset8pi2_angstroms_squared_atom_site.B_equiv_geom_mean 8pi2_angstroms_squared_atom_site.B_equiv_geom_mean_esder8pi2_angstroms_squared_atom_site.B_iso_or_equivd8pi2_angstroms_squared_atom_site.B_iso_or_equiv_esde angstroms_atom_site.Cartn_x angstroms_atom_site.Cartn_x_esd angstroms_atom_site.Cartn_y angstroms_atom_site.Cartn_y_esd angstroms_atom_site.Cartn_z angstroms_atom_site.Cartn_z_esdpangstroms_squared_atom_site.U_equiv_geom_mean angstroms_squared_atom_site.U_equiv_geom_mean_esdon_angstroms_squared_atom_site.U_iso_or_equivabangstroms_squared_atom_site.U_iso_or_equiv_esdm_8pi2_angstroms_squared_atom_site_anisotrop.B[1][1] 8pi2_angstroms_squared_atom_site_anisotrop.B[1][1]_esdde8pi2_angstroms_squared_atom_site_anisotrop.B[1][2]t_ 8pi2_angstroms_squared_atom_site_anisotrop.B[1][2]_esdab8pi2_angstroms_squared_atom_site_anisotrop.B[1][3] 8pi2_angstroms_squared_atom_site_anisotrop.B[1][3]_esdie8pi2_angstroms_squared_atom_site_anisotrop.B[2][2]od 8pi2_angstroms_squared_atom_site_anisotrop.B[2][2]_esde_8pi2_angstroms_squared_atom_site_anisotrop.B[2][3]de 8pi2_angstroms_squared_atom_site_anisotrop.B[2][3]_esdm_8pi2_angstroms_squared_atom_site_anisotrop.B[3][3]de 8pi2_angstroms_squared_atom_site_anisotrop.B[3][3]_esdangstroms_squared_atom_site_anisotrop.U[1][1]ode angstroms_squared_atom_site_anisotrop.U[1][1]_esder.angstroms_squared_atom_site_anisotrop.U[1][2] angstroms_squared_atom_site_anisotrop.U[1][2]_esdct_angstroms_squared_atom_site_anisotrop.U[1][3]nd. angstroms_squared_atom_site_anisotrop.U[1][3]_esdangstroms_squared_atom_site_anisotrop.U[2][2]ode angstroms_squared_atom_site_anisotrop.U[2][2]_esdheeangstroms_squared_atom_site_anisotrop.U[2][3]sit angstroms_squared_atom_site_anisotrop.U[2][3]_esdangstroms_squared_atom_site_anisotrop.U[3][3]ode angstroms_squared_atom_site_anisotrop.U[3][3]_esd angstroms_atom_type.radius_bond angstroms_atom_type.radius_contact femtometres_atom_type.scat_length_neutron.andegrees_cell.angle_alphadegrees_cell.angle_alpha_esddegrees_cell.angle_betamdegrees_cell.angle_beta_esdmdegrees_cell.angle_gammadegrees_cell.angle_gamma_esd angstroms_cell.length_a angstroms_cell.length_a_esd angstroms_cell.length_b angstroms_cell.length_b_esd angstroms_cell.length_co angstroms_cell.length_c_esdv angstroms_cubed_cell.volumeangstroms_cubed_cell.volume_esd kilopascals_cell_measurement.pressure.fr kilopascals_cell_measurement.pressure_esdkelvins_cell_measurement.temptomkelvins_cell_measurement.temp_esdquidegrees_cell_measurement.theta_max_edegrees_cell_measurement.theta_min]. angstroms_cell_measurement.wavelengthdegrees_cell_measurement_refln.thetadegrees_chem_comp_angle.value_angle_ degrees_chem_comp_angle.value_angle_esdt angstroms_chem_comp_angle.value_dist angstroms_chem_comp_angle.value_dist_esd angstroms_chem_comp_atom.model_Cartn_x]r !angstroms_chem_comp_atom.model_Cartn_x_esd angstroms_chem_comp_atom.model_Cartn_yom !angstroms_chem_comp_atom.model_Cartn_y_esdha angstroms_chem_comp_atom.model_Cartn_zll !angstroms_chem_comp_atom.model_Cartn_z_esd angstroms_chem_comp_bond.value_dist_ angstroms_chem_comp_bond.value_dist_esdlangstroms_cubed_chem_comp_chir.volume_threet angstroms_cubed_chem_comp_chir.volume_three_esd angstroms_chem_comp_chir_atom.dev angstroms_chem_comp_plane_atom.dist_esdmdegrees_chem_comp_tor_value.anglecomdegrees_chem_comp_tor_value.angle_esdd.v angstroms_chem_comp_tor_value.distum angstroms_chem_comp_tor_value.dist_esdntdegrees_chem_link_angle.value_angle degrees_chem_link_angle.value_angle_esd_ angstroms_chem_link_angle.value_dist angstroms_chem_link_angle.value_dist_esd angstroms_chem_link_bond.value_dista angstroms_chem_link_bond.value_dist_esdtangstroms_cubed_chem_link_chir.volume_threet angstroms_cubed_chem_link_chir.volume_three_esdt angstroms_chem_link_chir_atom.devdegrees_chem_link_tor_value.angleactdegrees_chem_link_tor_value.angle_esd angstroms_chem_link_tor_value.distom angstroms_chem_link_tor_value.dist_esdHkelvins_chemical.melting_pointkelvins_diffrn.ambient_tempkelvins_diffrn.ambient_temp_esd_degrees_diffrn_orient_refln.angle_chi degrees_diffrn_orient_refln.angle_kappa_ degrees_diffrn_orient_refln.angle_omega_degrees_diffrn_orient_refln.angle_phier_degrees_diffrn_orient_refln.angle_psifra degrees_diffrn_orient_refln.angle_theta angstroms_diffrn_radiation.filter_edge millimetres_diffrn_radiation.inhomogeneitydegrees_diffrn_radiation.polarisn_normas 'angstroms_diffrn_radiation_wavelength.wavelengthdegrees_diffrn_refln.angle_chindegrees_diffrn_refln.angle_kappadegrees_diffrn_refln.angle_omegadegrees_diffrn_refln.angle_phigedegrees_diffrn_refln.angle_psioedegrees_diffrn_refln.angle_thetadegrees_diffrn_refln.detect_slit_horizobdegrees_diffrn_refln.detect_slit_verteflminutes_diffrn_refln.elapsed_timedegrees_per_minute_diffrn_refln.scan_ratesd_seconds_diffrn_refln.scan_time_backgdrecdegrees_diffrn_refln.scan_widthcreciprocal_angstroms_diffrn_refln.sint_over_lambda angstroms_diffrn_refln.wavelengthsd_degrees_diffrn_reflns.theta_maxdegrees_diffrn_reflns.theta_min milliamperes_diffrn_source.current kilowatts_diffrn_source.power kilovolts_diffrn_source.voltageminutes_diffrn_standards.interval_timereciprocal_millimetres_exptl.absorpt_coefficient_mu millimetres_exptl_crystal.size_maxni millimetres_exptl_crystal.size_mid_a millimetres_exptl_crystal.size_minng millimetres_exptl_crystal.size_raddegrees_exptl_crystal_face.diffr_chidegrees_exptl_crystal_face.diffr_kappatedegrees_exptl_crystal_face.diffr_phidegrees_exptl_crystal_face.diffr_psi millimetres_exptl_crystal_face.perp_dist kilopascals_exptl_crystal_grow.pressuree kilopascals_exptl_crystal_grow.pressure_esdBkelvins_exptl_crystal_grow.tempakelvins_exptl_crystal_grow.temp_esdgdegrees_geom_angle.valuedegrees_geom_angle.value_esd angstroms_geom_bond.dist angstroms_geom_bond.dist_esd angstroms_geom_contact.distt angstroms_geom_contact.dist_esds angstroms_geom_hbond.angle_DHA angstroms_geom_hbond.angle_DHA_esd[2 angstroms_geom_hbond.dist_DA angstroms_geom_hbond.dist_DA_esd angstroms_geom_hbond.dist_DH angstroms_geom_hbond.dist_DH_esd angstroms_geom_hbond.dist_HA angstroms_geom_hbond.dist_HA_esddegrees_geom_torsion.value[3degrees_geom_torsion.value_esde. angstroms_phasing_MIR.d_res_high angstroms_phasing_MIR.d_res_low angstroms_phasing_MIR_der.d_res_high angstroms_phasing_MIR_der.d_res_lowe electrons_phasing_MIR_der_refln.F_calc_a arbitrary_phasing_MIR_der_refln.F_calc_autro electrons_phasing_MIR_der_refln.F_measi2 arbitrary_phasing_MIR_der_refln.F_meas_au #electrons_phasing_MIR_der_refln.F_meas_sigma &arbitrary_phasing_MIR_der_refln.F_meas_sigma_au!degrees_phasing_MIR_der_refln.phase_calc !angstroms_phasing_MIR_der_shell.d_res_highat angstroms_phasing_MIR_der_shell.d_res_lowm_s angstroms_phasing_MIR_der_site.B_iso angstroms_phasing_MIR_der_site.B_iso_esd angstroms_phasing_MIR_der_site.Cartn_x !angstroms_phasing_MIR_der_site.Cartn_x_esd angstroms_phasing_MIR_der_site.Cartn_y.B !angstroms_phasing_MIR_der_site.Cartn_y_esdni angstroms_phasing_MIR_der_site.Cartn_zar !angstroms_phasing_MIR_der_site.Cartn_z_esdro angstroms_phasing_MIR_shell.d_res_high angstroms_phasing_MIR_shell.d_res_low1][degrees_phasing_set.cell_angle_alphadegrees_phasing_set.cell_angle_betaodegrees_phasing_set.cell_angle_gamma angstroms_phasing_set.cell_length_aB angstroms_phasing_set.cell_length_ba angstroms_phasing_set.cell_length_cg !angstroms_phasing_set.radiation_wavelengthkelvins_phasing_set.temp electrons_phasing_set_refln.F_meas_s arbitrary_phasing_set_refln.F_meas_au electrons_phasing_set_refln.F_meas_sigma "arbitrary_phasing_set_refln.F_meas_sigma_ausangstroms_squared_refine.aniso_B[1][1]roangstroms_squared_refine.aniso_B[1][2]e_angstroms_squared_refine.aniso_B[1][3]reangstroms_squared_refine.aniso_B[2][2]omangstroms_squared_refine.aniso_B[2][3]angstroms_squared_refine.aniso_B[3][3]deangstroms_squared_refine.B_iso_maxroangstroms_squared_refine.B_iso_meantangstroms_squared_refine.B_iso_minomelectrons_per_angstroms_cubed_refine.diff_density_max_sqelectrons_per_angstroms_cubed_refine.diff_density_max_esdm_selectrons_per_angstroms_cubed_refine.diff_density_mins_belectrons_per_angstroms_cubed_refine.diff_density_min_esdmetelectrons_per_angstroms_cubed_refine.diff_density_rmse_aelectrons_per_angstroms_cubed_refine.diff_density_rms_esdang angstroms_refine.ls_d_res_higha_ angstroms_refine.ls_d_res_low -angstroms_refine_analyze.Luzzati_coordinate_error_freegt ,angstroms_refine_analyze.Luzzati_coordinate_error_obs_ce &angstroms_refine_analyze.Luzzati_d_res_low_free %angstroms_refine_analyze.Luzzati_d_res_low_obsgt $angstroms_refine_analyze.Luzzati_sigma_a_free #angstroms_refine_analyze.Luzzati_sigma_a_obs angstroms_refine_analyze.RG_d_res_highs_ angstroms_refine_analyze.RG_d_res_lowns_angstroms_squared_refine_B_iso.value angstroms_refine_hist.d_res_high angstroms_refine_hist.d_res_lowr"angstroms_squared_refine_ls_restr_ncs.rms_dev_B_isou %angstroms_refine_ls_restr_ncs.rms_dev_positionef *angstroms_refine_ls_restr_type.distance_cutoff_high )angstroms_refine_ls_restr_type.distance_cutoff_lowom angstroms_refine_ls_shell.d_res_high angstroms_refine_ls_shell.d_res_lows electrons_refln.A_calc]r arbitrary_refln.A_calc_aumod electrons_refln.A_measom arbitrary_refln.A_meas_au electrons_refln.B_calc_C arbitrary_refln.B_calc_aum_c electrons_refln.B_meas arbitrary_refln.B_meas_auz_e electrons_refln.F_calcp_ arbitrary_refln.F_calc_au_ch electrons_refln.F_meas arbitrary_refln.F_meas_aulum electrons_refln.F_meas_sigma arbitrary_refln.F_meas_sigma_auselectrons_squared_refln.F_squared_calcomelectrons_squared_refln.F_squared_meass_electrons_squared_refln.F_squared_sigmamdegrees_refln.phase_calcdegrees_refln.phase_measreciprocal_angstroms_refln.sint_over_lambdat angstroms_refln.wavelengthlu arbitrary_refln_sys_abs.I_an arbitrary_refln_sys_abs.sigmaIchangstroms_squared_reflns.B_iso_Wilson_estimategl angstroms_reflns.d_resolution_highk_ angstroms_reflns.d_resolution_lownk_ angstroms_reflns_shell.d_res_highed_ angstroms_reflns_shell.d_res_lowdegrees_struct_mon_details.prot_cisdegrees_struct_mon_nucl.alphadegrees_struct_mon_nucl.betadegrees_struct_mon_nucl.chi1degrees_struct_mon_nucl.chi2degrees_struct_mon_nucl.deltangsdegrees_struct_mon_nucl.epsilondegrees_struct_mon_nucl.gammadegrees_struct_mon_nucl.nu0degrees_struct_mon_nucl.nu1degrees_struct_mon_nucl.nu2ldegrees_struct_mon_nucl.nu3ndegrees_struct_mon_nucl.nu4_degrees_struct_mon_nucl.Pdegrees_struct_mon_nucl.tau0degrees_struct_mon_nucl.tau1degrees_struct_mon_nucl.tau2degrees_struct_mon_nucl.tau3degrees_struct_mon_nucl.tau4degrees_struct_mon_nucl.taumdegrees_struct_mon_nucl.zetadegrees_struct_mon_prot.chi1degrees_struct_mon_prot.chi2degrees_struct_mon_prot.chi3degrees_struct_mon_prot.chi4degrees_struct_mon_prot.chi5degrees_struct_mon_prot.omegaiffdegrees_struct_mon_prot.phi_degrees_struct_mon_prot.psirdegrees_cell.reciprocal_angle_alpha_degrees_cell.reciprocal_angle_betagrdegrees_cell.reciprocal_angle_gamma degrees_cell.reciprocal_angle_alpha_esdrdegrees_cell.reciprocal_angle_beta_esd degrees_cell.reciprocal_angle_gamma_esdreciprocal_angstroms_cell.reciprocal_length_agstreciprocal_angstroms_cell.reciprocal_length_b_direciprocal_angstroms_cell.reciprocal_length_c.threciprocal_angstroms_cell.reciprocal_length_a_esdreciprocal_angstroms_cell.reciprocal_length_b_esdfrnreciprocal_angstroms_cell.reciprocal_length_c_esdkelvins_chemical.melting_point_gtekelvins_chemical.melting_point_ltrpt#kelvins_chemical.temperature_decompositionsi'kelvins_chemical.temperature_decomposition_esd&kelvins_chemical.temperature_decomposition_gtill&kelvins_chemical.temperature_decomposition_lt_cr!kelvins_chemical.temperature_sublimation%kelvins_chemical.temperature_sublimation_esd$kelvins_chemical.temperature_sublimation_gtr$kelvins_chemical.temperature_sublimation_ltt kilopascals_diffrn.ambient_pressures kilopascals_diffrn.ambient_pressure_esds kilopascals_diffrn.ambient_pressure_gtpa kilopascals_diffrn.ambient_pressure_ltkelvins_diffrn.ambient_temp_gtkelvins_diffrn.ambient_temp_ltgs pixels_per_millimetre_diffrn_detector.area_resol_mean angstroms_diffrn_reflns_class.d_res_high angstroms_diffrn_reflns_class.d_res_lowhdegrees_diffrn_source.take-off_anglemegagrams_per_cubic_metre_exptl_crystal.density_measmegagrams_per_cubic_metre_exptl_crystal.density_meas_esdmegagrams_per_cubic_metre_exptl_crystal.density_meas_gtsmegagrams_per_cubic_metre_exptl_crystal.density_meas_ltd kelvins_exptl_crystal.density_meas_temp$kelvins_exptl_crystal.density_meas_temp_esdh#kelvins_exptl_crystal.density_meas_temp_gtd_#kelvins_exptl_crystal.density_meas_temp_ltgh angstroms_refine_ls_class.d_res_high angstroms_refine_ls_class.d_res_lowa angstroms_refln.d_spacing_de millimetres_refln.mean_path_length_tbarI angstroms_reflns_class.d_res_highsin angstroms_reflns_class.d_res_low angstroms_valence_param.Bgma angstroms_valence_param.RorecodenameR_index_0cV9ph item_rangeshÄ.1.0_atom_site.aniso_ratio1.1.01.0_atom_site.aniso_ratio2_si88_atom_site.attached_hydrogens380_atom_site.attached_hydrogens400_atom_site.attached_hydrogens5.0.0_atom_site.B_equiv_geom_mean6e.C0.00.0_atom_site.B_equiv_geom_mean7n 192192_atom_site.symmetry_multiplicity8r 1921_atom_site.symmetry_multiplicity9 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00_reflns_shell.number_measured_gt695 .0_reflns_shell.number_measured_gt69600_reflns_shell.number_unique_gt697.0_reflns_shell.number_unique_gt698!0.00.0_reflns_shell.percent_possible_gt699!100.00.0_reflns_shell.percent_possible_gt700!100.0100.0_reflns_shell.percent_possible_gt701l.0.00.0_reflns_shell.Rmerge_F_gt702Rm.0.0_reflns_shell.Rmerge_F_gt7030.00.0_reflns_shell.Rmerge_I_gt704ci.0.0_reflns_shell.Rmerge_I_gt70511_space_group.IT_number7062301_space_group.IT_number707230230_space_group.IT_number7085maximumminimumnameordinal600index_0aV9 item_aliasesÙ _atom_site_attached_hydrogenscif_core.dic2.0.1_atom_site.attached_hydrogens _atom_site_B_equiv_geom_meancif_core.dic2.0.1_atom_site.B_equiv_geom_meanngt _atom_site_B_iso_or_equivcif_core.dic2.0.1_atom_site.B_iso_or_equivc _atom_site_calc_attached_atomcif_core.dic2.0.1_atom_site.calc_attached_atom _atom_site_calc_flagcif_core.dic2.0.1_atom_site.calc_flagcal _atom_site_Cartn_xcif_core.dic2.0.1_atom_site.Cartn_x _atom_site_Cartn_ycif_core.dic2.0.1_atom_site.Cartn_y0_c _atom_site_Cartn_zcif_core.dic2.0.1_atom_site.Cartn_znt_ _atom_site_chemical_conn_numbercif_core.dic2.0.1_atom_site.chemical_conn_numbere _atom_site_constraintscif_core.dic2.0.1_atom_site.constraintsre_ _atom_site_descriptioncif_core.dic2.0.1_atom_site.detailson_ _atom_site_disorder_assemblycif_core.dic2.0.1_atom_site.disorder_assembly _atom_site_disorder_groupcif_core.dic2.0.1_atom_site.disorder_groupp _atom_site_fract_xcif_core.dic2.0.1_atom_site.fract_xlim _atom_site_fract_ycif_core.dic2.0.1_atom_site.fract_y _atom_site_fract_zcif_core.dic2.0.1_atom_site.fract_z  _atom_site_labelcif_core.dic2.0.1_atom_site.id _atom_site_occupancycif_core.dic2.0.1_atom_site.occupancy0_d _atom_site_restraintscif_core.dic2.0.1_atom_site.restraintsn  _atom_site_symmetry_multiplicitycif_core.dic2.0.1_atom_site.symmetry_multiplicityure  _atom_site_thermal_displace_typecif_core.dic2.0.1_atom_site.thermal_displace_typent_ _atom_site_type_symbolcif_core.dic2.0.1_atom_site.type_symbol _atom_site_U_equiv_geom_meancif_core.dic2.0.1_atom_site.U_equiv_geom_mean _atom_site_U_iso_or_equivcif_core.dic2.0.1_atom_site.U_iso_or_equiva _atom_site_Wyckoff_symbolcif_core.dic2.0.1_atom_site.Wyckoff_symbol _atom_site_aniso_B_11cif_core.dic2.0.1_atom_site_anisotrop.B[1][1]ti _atom_site_aniso_B_12cif_core.dic2.0.1_atom_site_anisotrop.B[1][2].0 _atom_site_aniso_B_13cif_core.dic2.0.1_atom_site_anisotrop.B[1][3]6 _atom_site_aniso_B_22cif_core.dic2.0.1_atom_site_anisotrop.B[2][2]fr _atom_site_aniso_B_23cif_core.dic2.0.1_atom_site_anisotrop.B[2][3] _atom_site_aniso_B_33cif_core.dic2.0.1_atom_site_anisotrop.B[3][3]n_ _atom_site_aniso_ratiocif_core.dic2.0.1_atom_site_anisotrop.ratio _atom_site_aniso_labelcif_core.dic2.0.1_atom_site_anisotrop.idfr  _atom_site_aniso_type_symbolcif_core.dic2.0.1_atom_site_anisotrop.type_symbol _atom_site_aniso_U_11cif_core.dic2.0.1_atom_site_anisotrop.U[1][1]_c _atom_site_aniso_U_12cif_core.dic2.0.1_atom_site_anisotrop.U[1][2] _atom_site_aniso_U_13cif_core.dic2.0.1_atom_site_anisotrop.U[1][3]f_ _atom_site_aniso_U_22cif_core.dic2.0.1_atom_site_anisotrop.U[2][2] _atom_site_aniso_U_23cif_core.dic2.0.1_atom_site_anisotrop.U[2][3]al _atom_site_aniso_U_33cif_core.dic2.0.1_atom_site_anisotrop.U[3][3]_e %_atom_sites_Cartn_tran_matrix_11cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[1][1]00 %_atom_sites_Cartn_tran_matrix_12cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[1][2] %_atom_sites_Cartn_tran_matrix_13cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[1][3]_f %_atom_sites_Cartn_tran_matrix_21cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[2][1]si %_atom_sites_Cartn_tran_matrix_22cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[2][2]xp %_atom_sites_Cartn_tran_matrix_23cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[2][3] %_atom_sites_Cartn_tran_matrix_31cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[3][1]05 %_atom_sites_Cartn_tran_matrix_32cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[3][2]t6 %_atom_sites_Cartn_tran_matrix_33cif_core.dic2.0.1_atom_sites.Cartn_transf_matrix[3][3]of "_atom_sites_Cartn_tran_vector_1cif_core.dic2.0.1_atom_sites.Cartn_transf_vector[1]in "_atom_sites_Cartn_tran_vector_2cif_core.dic2.0.1_atom_sites.Cartn_transf_vector[2] "_atom_sites_Cartn_tran_vector_3cif_core.dic2.0.1_atom_sites.Cartn_transf_vector[3]  _atom_sites_Cartn_transform_axescif_core.dic2.0.1_atom_sites.Cartn_transform_axes_su %_atom_sites_fract_tran_matrix_11cif_core.dic2.0.1_atom_sites.fract_transf_matrix[1][1]_s %_atom_sites_fract_tran_matrix_12cif_core.dic2.0.1_atom_sites.fract_transf_matrix[1][2]ef %_atom_sites_fract_tran_matrix_13cif_core.dic2.0.1_atom_sites.fract_transf_matrix[1][3].0 %_atom_sites_fract_tran_matrix_21cif_core.dic2.0.1_atom_sites.fract_transf_matrix[2][1] %_atom_sites_fract_tran_matrix_22cif_core.dic2.0.1_atom_sites.fract_transf_matrix[2][2] %_atom_sites_fract_tran_matrix_23cif_core.dic2.0.1_atom_sites.fract_transf_matrix[2][3]2y %_atom_sites_fract_tran_matrix_31cif_core.dic2.0.1_atom_sites.fract_transf_matrix[3][1]_f %_atom_sites_fract_tran_matrix_32cif_core.dic2.0.1_atom_sites.fract_transf_matrix[3][2].w %_atom_sites_fract_tran_matrix_33cif_core.dic2.0.1_atom_sites.fract_transf_matrix[3][3]ln "_atom_sites_fract_tran_vector_1cif_core.dic2.0.1_atom_sites.fract_transf_vector[1]_l "_atom_sites_fract_tran_vector_2cif_core.dic2.0.1_atom_sites.fract_transf_vector[2]ln "_atom_sites_fract_tran_vector_3cif_core.dic2.0.1_atom_sites.fract_transf_vector[3]01 _atom_sites_solution_primarycif_core.dic2.0.1_atom_sites.solution_primary _atom_sites_solution_secondarycif_core.dic2.0.1_atom_sites.solution_secondary _atom_sites_solution_hydrogenscif_core.dic2.0.1_atom_sites.solution_hydrogens "_atom_type_analytical_mass_%cif_core.dic2.0.1_atom_type.analytical_mass_percent _atom_type_descriptioncif_core.dic2.0.1_atom_type.description83s _atom_type_number_in_cellcif_core.dic2.0.1_atom_type.number_in_celll _atom_type_oxidation_numbercif_core.dic2.0.1_atom_type.oxidation_number _atom_type_radius_bondcif_core.dic2.0.1_atom_type.radius_bondact _atom_type_radius_contactcif_core.dic2.0.1_atom_type.radius_contact0 _atom_type_scat_Cromer_Mann_a1cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a3asu _atom_type_scat_Cromer_Mann_a4cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a4fln _atom_type_scat_Cromer_Mann_b1cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_b2_po _atom_type_scat_Cromer_Mann_b3cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_ccif_core.dic2.0.1_atom_type.scat_Cromer_Mann_c5 _atom_type_scat_dispersion_imagcif_core.dic2.0.1_atom_type.scat_dispersion_imag _atom_type_scat_dispersion_realcif_core.dic2.0.1_atom_type.scat_dispersion_reala _atom_type_scat_length_neutroncif_core.dic2.0.1_atom_type.scat_length_neutronses _atom_type_scat_sourcecif_core.dic2.0.1_atom_type.scat_sourceom_  _atom_type_scat_versus_stol_listcif_core.dic2.0.1_atom_type.scat_versus_stol_list_eq _atom_type_symbolcif_core.dic2.0.1_atom_type.symboli _audit_creation_datecif_core.dic2.0.1_audit.creation_dateato _audit_creation_methodcif_core.dic2.0.1_audit.creation_methodlc_ _audit_update_recordcif_core.dic2.0.1_audit.update_recordrtn _audit_author_addresscif_core.dic2.0.1_audit_author.addressi _audit_author_namecif_core.dic2.0.1_audit_author.namezci _audit_conform_dict_locationcif_core.dic2.0.1_audit_conform.dict_locationre. _audit_conform_dict_namecif_core.dic2.0.1_audit_conform.dict_name_co _audit_conform_dict_versioncif_core.dic2.0.1_audit_conform.dict_version. _audit_contact_author_addresscif_core.dic2.0.1_audit_contact_author.addresss _audit_contact_author_emailcif_core.dic2.0.1_audit_contact_author.email_ _audit_contact_author_faxcif_core.dic2.0.1_audit_contact_author.faxr _audit_contact_author_namecif_core.dic2.0.1_audit_contact_author.name _audit_contact_author_phonecif_core.dic2.0.1_audit_contact_author.phoneo _cell_angle_alphacif_core.dic2.0.1_cell.angle_alphai _cell_angle_betacif_core.dic2.0.1_cell.angle_beta _cell_angle_gammacif_core.dic2.0.1_cell.angle_gamma  _cell_special_detailscif_core.dic2.0.1_cell.detailsm _cell_formula_units_Zcif_core.dic2.0.1_cell.formula_units_Ze _cell_length_acif_core.dic2.0.1_cell.length_aato _cell_length_bcif_core.dic2.0.1_cell.length_b _cell_length_ccif_core.dic2.0.1_cell.length_cte.  _cell_volumecif_core.dic2.0.1_cell.volumequi _cell_measurement_pressurecif_core.dic2.0.1_cell_measurement.pressurecif _cell_measurement_radiationcif_core.dic2.0.1_cell_measurement.radiationi _cell_measurement_reflns_usedcif_core.dic2.0.1_cell_measurement.reflns_useda _cell_measurement_temperaturecif_core.dic2.0.1_cell_measurement.temp _cell_measurement_theta_maxcif_core.dic2.0.1_cell_measurement.theta_max_ _cell_measurement_theta_mincif_core.dic2.0.1_cell_measurement.theta_mine _cell_measurement_wavelengthcif_core.dic2.0.1_cell_measurement.wavelengthotr _cell_measurement_refln_index_hcif_core.dic2.0.1_cell_measurement_refln.index_h _cell_measurement_refln_index_kcif_core.dic2.0.1_cell_measurement_refln.index_k _cell_measurement_refln_index_lcif_core.dic2.0.1_cell_measurement_refln.index_l _cell_measurement_refln_thetacif_core.dic2.0.1_cell_measurement_refln.thetao _chemical_compound_sourcecif_core.dic2.0.1_chemical.compound_sourceo _chemical_melting_pointcif_core.dic2.0.1_chemical.melting_point _chemical_name_commoncif_core.dic2.0.1_chemical.name_common _chemical_name_mineralcif_core.dic2.0.1_chemical.name_mineral _chemical_name_structure_typecif_core.dic2.0.1_chemical.name_structure_type _chemical_name_systematiccif_core.dic2.0.1_chemical.name_systematic[ _chemical_conn_atom_chargecif_core.dic2.0.1_chemical_conn_atom.chargen_t _chemical_conn_atom_display_xcif_core.dic2.0.1_chemical_conn_atom.display_xs _chemical_conn_atom_display_ycif_core.dic2.0.1_chemical_conn_atom.display_yc _chemical_conn_atom_NCAcif_core.dic2.0.1_chemical_conn_atom.NCAr _chemical_conn_atom_NHcif_core.dic2.0.1_chemical_conn_atom.NH _chemical_conn_atom_numbercif_core.dic2.0.1_chemical_conn_atom.number] _chemical_conn_atom_type_symbolcif_core.dic2.0.1_chemical_conn_atom.type_symbolx _chemical_conn_bond_atom_1cif_core.dic2.0.1_chemical_conn_bond.atom_1Car _chemical_conn_bond_atom_2cif_core.dic2.0.1_chemical_conn_bond.atom_2.0. _chemical_conn_bond_typecif_core.dic2.0.1_chemical_conn_bond.typecto _chemical_formula_analyticalcif_core.dic2.0.1_chemical_formula.analytical_tr _chemical_formula_iupaccif_core.dic2.0.1_chemical_formula.iupac _chemical_formula_moietycif_core.dic2.0.1_chemical_formula.moiety _chemical_formula_structuralcif_core.dic2.0.1_chemical_formula.structuralaxe _chemical_formula_sumcif_core.dic2.0.1_chemical_formula.sums _chemical_formula_weightcif_core.dic2.0.1_chemical_formula.weightif_ _chemical_formula_weight_meascif_core.dic2.0.1_chemical_formula.weight_measm _citation_abstractcif_core.dic2.0.1_citation.abstract _citation_abstract_id_CAScif_core.dic2.0.1_citation.abstract_id_CASx _citation_book_id_ISBNcif_core.dic2.0.1_citation.book_id_ISBNm_s _citation_book_publishercif_core.dic2.0.1_citation.book_publisherif_ _citation_book_publisher_citycif_core.dic2.0.1_citation.book_publisher_citym _citation_book_titlecif_core.dic2.0.1_citation.book_title _citation_coordinate_linkagecif_core.dic2.0.1_citation.coordinate_linkage _citation_countrycif_core.dic2.0.1_citation.countrys _citation_database_id_Medlinecif_core.dic2.0.1_citation.database_id_Medline2 _citation_special_detailscif_core.dic2.0.1_citation.detailsr  _citation_idcif_core.dic2.0.1_citation.id]ln _citation_journal_abbrevcif_core.dic2.0.1_citation.journal_abbrev_tr _citation_journal_id_ASTMcif_core.dic2.0.1_citation.journal_id_ASTMs _citation_journal_id_CSDcif_core.dic2.0.1_citation.journal_id_CSDc2. _citation_journal_id_ISSNcif_core.dic2.0.1_citation.journal_id_ISSNi _citation_journal_fullcif_core.dic2.0.1_citation.journal_fullaly _citation_journal_issuecif_core.dic2.0.1_citation.journal_issue _citation_journal_volumecif_core.dic2.0.1_citation.journal_volumeato _citation_languagecif_core.dic2.0.1_citation.language _citation_page_firstcif_core.dic2.0.1_citation.page_firster _citation_page_lastcif_core.dic2.0.1_citation.page_lasts _citation_titlecif_core.dic2.0.1_citation.title0 _citation_yearcif_core.dic2.0.1_citation.yearrom _citation_author_citation_idcif_core.dic2.0.1_citation_author.citation_idat_ _citation_author_namecif_core.dic2.0.1_citation_author.name _citation_author_ordinalcif_core.dic2.0.1_citation_author.ordinal _citation_editor_citation_idcif_core.dic2.0.1_citation_editor.citation_idfln _citation_editor_namecif_core.dic2.0.1_citation_editor.namec _citation_editor_ordinalcif_core.dic2.0.1_citation_editor.ordinal.1_ _computing_cell_refinementcif_core.dic2.0.1_computing.cell_refinemente.d _computing_data_collectioncif_core.dic2.0.1_computing.data_collection4ci _computing_data_reductioncif_core.dic2.0.1_computing.data_reductionm _computing_molecular_graphicscif_core.dic2.0.1_computing.molecular_graphicsp _computing_publication_materialcif_core.dic2.0.1_computing.publication_materialp _computing_structure_refinementcif_core.dic2.0.1_computing.structure_refinementg _computing_structure_solutioncif_core.dic2.0.1_computing.structure_solution_ _database_journal_ASTMcif_core.dic2.0.1_database.journal_ASTMat_ _database_journal_CSDcif_core.dic2.0.1_database.journal_CSD _diffrn_ambient_environmentcif_core.dic2.0.1_diffrn.ambient_environmentt _diffrn_ambient_temperaturecif_core.dic2.0.1_diffrn.ambient_temp _diffrn_refln_crystal_idcif_core.dic2.0.1_diffrn.crystal_idt _diffrn_crystal_treatmentcif_core.dic2.0.1_diffrn.crystal_treatments _diffrn_special_detailscif_core.dic2.0.1_diffrn.detailsa _diffrn_attenuator_codecif_core.dic2.0.1_diffrn_attenuator.codea _diffrn_attenuator_scalecif_core.dic2.0.1_diffrn_attenuator.scalem_d _diffrn_detector_detailscif_core.dic2.0.1_diffrn_detector.detailsm_d _diffrn_radiation_detectorcifdic.c911.0_diffrn_detector.detector _diffrn_detectorcif_core.dic2.0_diffrn_detector.detector _diffrn_detector_typecif_core.dic2.0.1_diffrn_detector.typem _diffrn_measurement_detailscif_core.dic2.0.1_diffrn_measurement.detailsr _diffrn_measurement_devicecif_core.dic2.0.1_diffrn_measurement.device" "_diffrn_measurement_device_detailscif_core.dic2.0.1_diffrn_measurement.device_details _diffrn_measurement_device_typecif_core.dic2.0.1_diffrn_measurement.device_typee _diffrn_measurement_methodcif_core.dic2.0.1_diffrn_measurement.methodngl$ $_diffrn_measurement_specimen_supportcif_core.dic2.0.1_diffrn_measurement.specimen_supportmul _diffrn_orient_matrix_typecif_core.dic2.0.1_diffrn_orient_matrix.typee.d _diffrn_orient_matrix_UB_11cif_core.dic2.0.1_diffrn_orient_matrix.UB[1][1] _diffrn_orient_matrix_UB_12cif_core.dic2.0.1_diffrn_orient_matrix.UB[1][2]me _diffrn_orient_matrix_UB_13cif_core.dic2.0.1_diffrn_orient_matrix.UB[1][3]1_ _diffrn_orient_matrix_UB_21cif_core.dic2.0.1_diffrn_orient_matrix.UB[2][1]el _diffrn_orient_matrix_UB_22cif_core.dic2.0.1_diffrn_orient_matrix.UB[2][2]l_ _diffrn_orient_matrix_UB_23cif_core.dic2.0.1_diffrn_orient_matrix.UB[2][3]l_ _diffrn_orient_matrix_UB_31cif_core.dic2.0.1_diffrn_orient_matrix.UB[3][1]en _diffrn_orient_matrix_UB_32cif_core.dic2.0.1_diffrn_orient_matrix.UB[3][2]th _diffrn_orient_matrix_UB_33cif_core.dic2.0.1_diffrn_orient_matrix.UB[3][3]el _diffrn_orient_refln_angle_chicif_core.dic2.0.1_diffrn_orient_refln.angle_chiln.  _diffrn_orient_refln_angle_kappacif_core.dic2.0.1_diffrn_orient_refln.angle_kappande  _diffrn_orient_refln_angle_omegacif_core.dic2.0.1_diffrn_orient_refln.angle_omega_l _diffrn_orient_refln_angle_phicif_core.dic2.0.1_diffrn_orient_refln.angle_phi _diffrn_orient_refln_angle_psicif_core.dic2.0.1_diffrn_orient_refln.angle_psi  _diffrn_orient_refln_angle_thetacif_core.dic2.0.1_diffrn_orient_refln.angle_thetae_c _diffrn_orient_refln_index_hcif_core.dic2.0.1_diffrn_orient_refln.index_he.d _diffrn_orient_refln_index_kcif_core.dic2.0.1_diffrn_orient_refln.index_k2.0 _diffrn_orient_refln_index_lcif_core.dic2.0.1_diffrn_orient_refln.index_l1_c _diffrn_radiation_collimationcif_core.dic2.0.1_diffrn_radiation.collimationl _diffrn_radiation_filter_edgecif_core.dic2.0.1_diffrn_radiation.filter_edge_ _diffrn_radiation_inhomogeneitycif_core.dic2.0.1_diffrn_radiation.inhomogeneityn _diffrn_radiation_monochromatorcif_core.dic2.0.1_diffrn_radiation.monochromatorr _diffrn_radiation_polarisn_normcif_core.dic2.0.1_diffrn_radiation.polarisn_norm  _diffrn_radiation_polarisn_ratiocif_core.dic2.0.1_diffrn_radiation.polarisn_ratioica _diffrn_radiation_probecif_core.dic2.0.1_diffrn_radiation.probe _diffrn_radiation_typecif_core.dic2.0.1_diffrn_radiation.type _diffrn_radiation_xray_symbolcif_core.dic2.0.1_diffrn_radiation.xray_symbol _diffrn_radiation_wavelength_idcif_core.dic2.0.1_diffrn_radiation_wavelength.id '_diffrn_radiation_wavelengthcif_core.dic2.0.1_diffrn_radiation_wavelength.wavelength _diffrn_radiation_wavelength_wtcif_core.dic2.0.1_diffrn_radiation_wavelength.wty _diffrn_refln_angle_chicif_core.dic2.0.1_diffrn_refln.angle_chit _diffrn_refln_angle_kappacif_core.dic2.0.1_diffrn_refln.angle_kappao _diffrn_refln_angle_omegacif_core.dic2.0.1_diffrn_refln.angle_omegae _diffrn_refln_angle_phicif_core.dic2.0.1_diffrn_refln.angle_phil _diffrn_refln_angle_psicif_core.dic2.0.1_diffrn_refln.angle_psit _diffrn_refln_angle_thetacif_core.dic2.0.1_diffrn_refln.angle_thetaa _diffrn_refln_attenuator_codecif_core.dic2.0.1_diffrn_refln.attenuator_codei _diffrn_refln_counts_bg_1cif_core.dic2.0.1_diffrn_refln.counts_bg_1_ _diffrn_refln_counts_bg_2cif_core.dic2.0.1_diffrn_refln.counts_bg_2t _diffrn_refln_counts_netcif_core.dic2.0.1_diffrn_refln.counts_nettle _diffrn_refln_counts_peakcif_core.dic2.0.1_diffrn_refln.counts_peake _diffrn_refln_counts_totalcif_core.dic2.0.1_diffrn_refln.counts_totalcor _diffrn_refln_detect_slit_horizcif_core.dic2.0.1_diffrn_refln.detect_slit_horizt _diffrn_refln_detect_slit_vertcif_core.dic2.0.1_diffrn_refln.detect_slit_verteta _diffrn_refln_elapsed_timecif_core.dic2.0.1_diffrn_refln.elapsed_timecit _diffrn_refln_index_hcif_core.dic2.0.1_diffrn_refln.index_h _diffrn_refln_index_kcif_core.dic2.0.1_diffrn_refln.index_k _diffrn_refln_index_lcif_core.dic2.0.1_diffrn_refln.index_l. _diffrn_refln_intensity_netcif_core.dic2.0.1_diffrn_refln.intensity_net _diffrn_refln_intensity_sigmacif_core.dic2.0.1_diffrn_refln.intensity_sigma _diffrn_refln_scale_group_codecif_core.dic2.0.1_diffrn_refln.scale_group_code_jo _diffrn_refln_scan_modecif_core.dic2.0.1_diffrn_refln.scan_modeo _diffrn_refln_scan_mode_backgdcif_core.dic2.0.1_diffrn_refln.scan_mode_backgddic _diffrn_refln_scan_ratecif_core.dic2.0.1_diffrn_refln.scan_rate1 _diffrn_refln_scan_time_backgdcif_core.dic2.0.1_diffrn_refln.scan_time_backgd _diffrn_refln_scan_widthcif_core.dic2.0.1_diffrn_refln.scan_width_au _diffrn_refln_sint/lambdacif_core.dic2.0.1_diffrn_refln.sint_over_lambda _diffrn_refln_standard_codecif_core.dic2.0.1_diffrn_refln.standard_coded _diffrn_refln_wavelengthcif_core.dic2.0.1_diffrn_refln.wavelengthcit _diffrn_refln_wavelength_idcif_core.dic2.0.1_diffrn_refln.wavelength_idr _diffrn_reflns_av_R_equivalentscif_core.dic2.0.1_diffrn_reflns.av_R_equivalentsc "_diffrn_reflns_av_sigmaI/netIcif_core.dic2.0.1_diffrn_reflns.av_sigmaI_over_netI _diffrn_reflns_limit_h_maxcif_core.dic2.0.1_diffrn_reflns.limit_h_maxomp _diffrn_reflns_limit_h_mincif_core.dic2.0.1_diffrn_reflns.limit_h_minmpu _diffrn_reflns_limit_k_maxcif_core.dic2.0.1_diffrn_reflns.limit_k_maxmpu _diffrn_reflns_limit_k_mincif_core.dic2.0.1_diffrn_reflns.limit_k_min0.1 _diffrn_reflns_limit_l_maxcif_core.dic2.0.1_diffrn_reflns.limit_l_maxre. _diffrn_reflns_limit_l_mincif_core.dic2.0.1_diffrn_reflns.limit_l_mincif _diffrn_reflns_numbercif_core.dic2.0.1_diffrn_reflns.numbera  _diffrn_reflns_reduction_processcif_core.dic2.0.1_diffrn_reflns.reduction_process2.0 _diffrn_reflns_theta_maxcif_core.dic2.0.1_diffrn_reflns.theta_max0.1 _diffrn_reflns_theta_mincif_core.dic2.0.1_diffrn_reflns.theta_minic2 "_diffrn_reflns_transf_matrix_11cif_core.dic2.0.1_diffrn_reflns.transf_matrix[1][1]dt "_diffrn_reflns_transf_matrix_12cif_core.dic2.0.1_diffrn_reflns.transf_matrix[1][2] "_diffrn_reflns_transf_matrix_13cif_core.dic2.0.1_diffrn_reflns.transf_matrix[1][3]ec "_diffrn_reflns_transf_matrix_21cif_core.dic2.0.1_diffrn_reflns.transf_matrix[2][1]di "_diffrn_reflns_transf_matrix_22cif_core.dic2.0.1_diffrn_reflns.transf_matrix[2][2]de "_diffrn_reflns_transf_matrix_23cif_core.dic2.0.1_diffrn_reflns.transf_matrix[2][3] "_diffrn_reflns_transf_matrix_31cif_core.dic2.0.1_diffrn_reflns.transf_matrix[3][1]yp "_diffrn_reflns_transf_matrix_32cif_core.dic2.0.1_diffrn_reflns.transf_matrix[3][2].1 "_diffrn_reflns_transf_matrix_33cif_core.dic2.0.1_diffrn_reflns.transf_matrix[3][3]su _diffrn_scale_group_codecif_core.dic2.0.1_diffrn_scale_group.code.1_ _diffrn_scale_group_I_netcif_core.dic2.0.1_diffrn_scale_group.I_netc _diffrn_source_currentcif_core.dic2.0.1_diffrn_source.currentrem _diffrn_source_detailscif_core.dic2.0.1_diffrn_source.detailsrn_ _diffrn_source_powercif_core.dic2.0.1_diffrn_source.powerpor _diffrn_source_sizecif_core.dic2.0.1_diffrn_source.sizeo _diffrn_radiation_sourcecifdic.c911.0_diffrn_source.sourcec2 _diffrn_sourcecif_core.dic2.0_diffrn_source.source_m _diffrn_source_targetcif_core.dic2.0.1_diffrn_source.target _diffrn_source_typecif_core.dic2.0.1_diffrn_source.type_ _diffrn_source_voltagecif_core.dic2.0.1_diffrn_source.voltagetri _diffrn_standard_refln_codecif_core.dic2.0.1_diffrn_standard_refln.codem _diffrn_standard_refln_index_hcif_core.dic2.0.1_diffrn_standard_refln.index_htri _diffrn_standard_refln_index_kcif_core.dic2.0.1_diffrn_standard_refln.index_k.UB _diffrn_standard_refln_index_lcif_core.dic2.0.1_diffrn_standard_refln.index_l3][ _diffrn_standards_decay_%cif_core.dic2.0.1_diffrn_standards.decay_%i  _diffrn_standards_interval_countcif_core.dic2.0.1_diffrn_standards.interval_countngl _diffrn_standards_interval_timecif_core.dic2.0.1_diffrn_standards.interval_timen _diffrn_standards_numbercif_core.dic2.0.1_diffrn_standards.numberfrn _diffrn_standards_scale_sigmacif_core.dic2.0.1_diffrn_standards.scale_sigma_  _audit_block_codecif_core.dic2.0.1_entry.ide _audit_link_block_codecif_core.dic2.0.1_entry_link.id _audit_link_block_descriptioncif_core.dic2.0.1_entry_link.detailsle_ _exptl_absorpt_coefficient_mucif_core.dic2.0.1_exptl.absorpt_coefficient_mun _exptl_absorpt_correction_T_maxcif_core.dic2.0.1_exptl.absorpt_correction_T_max_ _exptl_absorpt_correction_T_mincif_core.dic2.0.1_exptl.absorpt_correction_T_minc _exptl_absorpt_correction_typecif_core.dic2.0.1_exptl.absorpt_correction_type _exptl_absorpt_process_detailscif_core.dic2.0.1_exptl.absorpt_process_details _exptl_crystals_numbercif_core.dic2.0.1_exptl.crystals_numberomo _exptl_special_detailscif_core.dic2.0.1_exptl.details0.1 _exptl_crystal_colourcif_core.dic2.0.1_exptl_crystal.colourn _exptl_crystal_density_diffrncif_core.dic2.0.1_exptl_crystal.density_diffrni _exptl_crystal_density_methodcif_core.dic2.0.1_exptl_crystal.density_methodo _exptl_crystal_descriptioncif_core.dic2.0.1_exptl_crystal.descriptioneci _exptl_crystal_F_000cif_core.dic2.0.1_exptl_crystal.F_000_xr _exptl_crystal_idcif_core.dic2.0.1_exptl_crystal.id _exptl_crystal_preparationcif_core.dic2.0.1_exptl_crystal.preparation _exptl_crystal_size_maxcif_core.dic2.0.1_exptl_crystal.size_maxt _exptl_crystal_size_midcif_core.dic2.0.1_exptl_crystal.size_midf _exptl_crystal_size_mincif_core.dic2.0.1_exptl_crystal.size_min2 _exptl_crystal_size_radcif_core.dic2.0.1_exptl_crystal.size_radi _exptl_crystal_face_diffr_chicif_core.dic2.0.1_exptl_crystal_face.diffr_chid _exptl_crystal_face_diffr_kappacif_core.dic2.0.1_exptl_crystal_face.diffr_kappan _exptl_crystal_face_diffr_phicif_core.dic2.0.1_exptl_crystal_face.diffr_phi _exptl_crystal_face_diffr_psicif_core.dic2.0.1_exptl_crystal_face.diffr_psi _exptl_crystal_face_index_hcif_core.dic2.0.1_exptl_crystal_face.index_h _exptl_crystal_face_index_kcif_core.dic2.0.1_exptl_crystal_face.index_k _exptl_crystal_face_index_lcif_core.dic2.0.1_exptl_crystal_face.index_l _exptl_crystal_face_perp_distcif_core.dic2.0.1_exptl_crystal_face.perp_distf  _geom_special_detailscif_core.dic2.0.1_geom.details _geom_angle_atom_site_label_1cif_core.dic2.0.1_geom_angle.atom_site_id_1 _geom_angle_atom_site_label_2cif_core.dic2.0.1_geom_angle.atom_site_id_2 _geom_angle_atom_site_label_3cif_core.dic2.0.1_geom_angle.atom_site_id_3 _geom_angle_publ_flagcif_core.dic2.0.1_geom_angle.publ_flagr _geom_angle_site_symmetry_1cif_core.dic2.0.1_geom_angle.site_symmetry_1. _geom_angle_site_symmetry_2cif_core.dic2.0.1_geom_angle.site_symmetry_2 _geom_angle_site_symmetry_3cif_core.dic2.0.1_geom_angle.site_symmetry_3 _geom_anglecif_core.dic2.0.1_geom_angle.valueens _geom_bond_atom_site_label_1cif_core.dic2.0.1_geom_bond.atom_site_id_1te _geom_bond_atom_site_label_2cif_core.dic2.0.1_geom_bond.atom_site_id_2ln _geom_bond_distancecif_core.dic2.0.1_geom_bond.dist. _geom_bond_publ_flagcif_core.dic2.0.1_geom_bond.publ_flagack _geom_bond_site_symmetry_1cif_core.dic2.0.1_geom_bond.site_symmetry_1n_r _geom_bond_site_symmetry_2cif_core.dic2.0.1_geom_bond.site_symmetry_2ack _geom_contact_atom_site_label_1cif_core.dic2.0.1_geom_contact.atom_site_id_1 _geom_contact_atom_site_label_2cif_core.dic2.0.1_geom_contact.atom_site_id_2 _geom_contact_distancecif_core.dic2.0.1_geom_contact.distnda _geom_contact_publ_flagcif_core.dic2.0.1_geom_contact.publ_flagl _geom_contact_site_symmetry_1cif_core.dic2.0.1_geom_contact.site_symmetry_1e _geom_contact_site_symmetry_2cif_core.dic2.0.1_geom_contact.site_symmetry_2i _geom_hbond_angle_DHAcif_core.dic2.0.1_geom_hbond.angle_DHAf _geom_hbond_atom_site_label_Acif_core.dic2.0.1_geom_hbond.atom_site_id_A _geom_hbond_atom_site_label_Dcif_core.dic2.0.1_geom_hbond.atom_site_id_D _geom_hbond_atom_site_label_Hcif_core.dic2.0.1_geom_hbond.atom_site_id_H _geom_hbond_distance_DAcif_core.dic2.0.1_geom_hbond.dist_DA _geom_hbond_distance_DHcif_core.dic2.0.1_geom_hbond.dist_DH_ _geom_hbond_distance_HAcif_core.dic2.0.1_geom_hbond.dist_HAr _geom_hbond_publ_flagcif_core.dic2.0.1_geom_hbond.publ_flag. _geom_hbond_site_symmetry_Acif_core.dic2.0.1_geom_hbond.site_symmetry_Ad _geom_hbond_site_symmetry_Dcif_core.dic2.0.1_geom_hbond.site_symmetry_Di _geom_hbond_site_symmetry_Hcif_core.dic2.0.1_geom_hbond.site_symmetry_H. _geom_torsion_atom_site_label_1cif_core.dic2.0.1_geom_torsion.atom_site_id_1 _geom_torsion_atom_site_label_2cif_core.dic2.0.1_geom_torsion.atom_site_id_2 _geom_torsion_atom_site_label_3cif_core.dic2.0.1_geom_torsion.atom_site_id_3 _geom_torsion_atom_site_label_4cif_core.dic2.0.1_geom_torsion.atom_site_id_4 _geom_torsion_publ_flagcif_core.dic2.0.1_geom_torsion.publ_flags _geom_torsion_site_symmetry_1cif_core.dic2.0.1_geom_torsion.site_symmetry_1l _geom_torsion_site_symmetry_2cif_core.dic2.0.1_geom_torsion.site_symmetry_2f _geom_torsion_site_symmetry_3cif_core.dic2.0.1_geom_torsion.site_symmetry_3 _geom_torsion_site_symmetry_4cif_core.dic2.0.1_geom_torsion.site_symmetry_4 _geom_torsioncif_core.dic2.0.1_geom_torsion.valueefl _journal_coden_ASTMcif_core.dic2.0.1_journal.coden_ASTMc _journal_coden_Cambridgecif_core.dic2.0.1_journal.coden_Cambridge_gr _journal_coeditor_addresscif_core.dic2.0.1_journal.coeditor_addressr _journal_coeditor_codecif_core.dic2.0.1_journal.coeditor_codeour _journal_coeditor_emailcif_core.dic2.0.1_journal.coeditor_emailr _journal_coeditor_faxcif_core.dic2.0.1_journal.coeditor_fax_ _journal_coeditor_namecif_core.dic2.0.1_journal.coeditor_nameour _journal_coeditor_notescif_core.dic2.0.1_journal.coeditor_noteso _journal_coeditor_phonecif_core.dic2.0.1_journal.coeditor_phoned _journal_data_validation_numbercif_core.dic2.0.1_journal.data_validation_numbere _journal_date_acceptedcif_core.dic2.0.1_journal.date_acceptedpe_ _journal_date_from_coeditorcif_core.dic2.0.1_journal.date_from_coeditor _journal_date_to_coeditorcif_core.dic2.0.1_journal.date_to_coeditor _journal_date_printers_finalcif_core.dic2.0.1_journal.date_printers_finaltri _journal_date_printers_firstcif_core.dic2.0.1_journal.date_printers_firstex_ _journal_date_proofs_incif_core.dic2.0.1_journal.date_proofs_ind _journal_date_proofs_outcif_core.dic2.0.1_journal.date_proofs_outffr _journal_date_recd_copyrightcif_core.dic2.0.1_journal.date_recd_copyrightfrn _journal_date_recd_electroniccif_core.dic2.0.1_journal.date_recd_electronic1 _journal_date_recd_hard_copycif_core.dic2.0.1_journal.date_recd_hard_copy_di _journal_issuecif_core.dic2.0.1_journal.issuele_ _journal_languagecif_core.dic2.0.1_journal.language _journal_name_fullcif_core.dic2.0.1_journal.name_fullnk_ _journal_page_firstcif_core.dic2.0.1_journal.page_first_ _journal_page_lastcif_core.dic2.0.1_journal.page_last _journal_paper_categorycif_core.dic2.0.1_journal.paper_category _journal_suppl_publ_numbercif_core.dic2.0.1_journal.suppl_publ_numberax_ _journal_suppl_publ_pagescif_core.dic2.0.1_journal.suppl_publ_pagese _journal_techeditor_addresscif_core.dic2.0.1_journal.techeditor_addressp _journal_techeditor_codecif_core.dic2.0.1_journal.techeditor_code.1_ _journal_techeditor_emailcif_core.dic2.0.1_journal.techeditor_email. _journal_techeditor_faxcif_core.dic2.0.1_journal.techeditor_fax. _journal_techeditor_namecif_core.dic2.0.1_journal.techeditor_namecry _journal_techeditor_notescif_core.dic2.0.1_journal.techeditor_notesy _journal_techeditor_phonecif_core.dic2.0.1_journal.techeditor_phonee _journal_volumecif_core.dic2.0.1_journal.volumer  _journal_yearcif_core.dic2.0.1_journal.year _journal_index_subtermcif_core.dic2.0.1_journal_index.subterm _journal_index_termcif_core.dic2.0.1_journal_index.term _journal_index_typecif_core.dic2.0.1_journal_index.type_phasing_MIR.ebi_d_res_highebi_extensions1.0_phasing_MIR.d_res_high_phasing_MIR.ebi_d_res_lowebi_extensions1.0_phasing_MIR.d_res_low_phasing_MIR.ebi_fomebi_extensions1.0_phasing_MIR.FOM_phasing_MIR.ebi_fom_acentricebi_extensions1.0_phasing_MIR.FOM_acentric_phasing_MIR.ebi_fom_centricebi_extensions1.0_phasing_MIR.FOM_centric_phasing_MIR.ebi_reflnsebi_extensions1.0_phasing_MIR.reflns. _phasing_MIR.ebi_reflns_acentricebi_extensions1.0_phasing_MIR.reflns_acentric.di_phasing_MIR.ebi_reflns_centricebi_extensions1.0_phasing_MIR.reflns_centrici _phasing_MIR.ebi_reflns_criteriaebi_extensions1.0_phasing_MIR.reflns_criterionh#_phasing_MIR_der.ebi_power_acentricebi_extensions1.0_phasing_MIR_der.power_acentric"_phasing_MIR_der.ebi_power_centricebi_extensions1.0_phasing_MIR_der.power_centricexp%"_phasing_MIR_der.ebi_Rcullis_acentricebi_extensions1.0_phasing_MIR_der.R_cullis_acentric&#_phasing_MIR_der.ebi_Rcullis_anomalousebi_extensions1.0_phasing_MIR_der.R_cullis_anomalousgl$!_phasing_MIR_der.ebi_Rcullis_centricebi_extensions1.0_phasing_MIR_der.R_cullis_centric_2$ _phasing_MIR_der.ebi_reflns_acentricebi_extensions1.0_phasing_MIR_der.reflns_acentric%!_phasing_MIR_der.ebi_reflns_anomalousebi_extensions1.0_phasing_MIR_der.reflns_anomalousr#_phasing_MIR_der.ebi_reflns_centricebi_extensions1.0_phasing_MIR_der.reflns_centric.($_phasing_MIR_der_site.ebi_occupancy_anomebi_extensions1.0_phasing_MIR_der_site.occupancy_anomite,'_phasing_MIR_der_site.ebi_occupancy_anom_esdebi_extensions1.0_phasing_MIR_der_site.occupancy_anom_su'#_phasing_MIR_der_site.ebi_occupancy_isoebi_extensions1.0_phasing_MIR_der_site.occupancy_isoc+&_phasing_MIR_der_site.ebi_occupancy_iso_esdebi_extensions1.0_phasing_MIR_der_site.occupancy_iso_su#_phasing_MIR_shell.ebi_fom_acentricebi_extensions1.0_phasing_MIR_shell.FOM_acentricm"_phasing_MIR_shell.ebi_fom_centricebi_extensions1.0_phasing_MIR_shell.FOM_centric_co&"_phasing_MIR_shell.ebi_reflns_acentricebi_extensions1.0_phasing_MIR_shell.reflns_acentricgeo%!_phasing_MIR_shell.ebi_reflns_centricebi_extensions1.0_phasing_MIR_shell.reflns_centrict _publ_contact_authorcif_core.dic2.0.1_publ.contact_authorcon _publ_contact_author_addresscif_core.dic2.0.1_publ.contact_author_addressagl _publ_contact_author_emailcif_core.dic2.0.1_publ.contact_author_emailetr _publ_contact_author_faxcif_core.dic2.0.1_publ.contact_author_faxite _publ_contact_author_namecif_core.dic2.0.1_publ.contact_author_name_ _publ_contact_author_phonecif_core.dic2.0.1_publ.contact_author_phonete_ _publ_contact_lettercif_core.dic2.0.1_publ.contact_letterbon _publ_manuscript_creationcif_core.dic2.0.1_publ.manuscript_creation_ _publ_manuscript_processedcif_core.dic2.0.1_publ.manuscript_processednd. _publ_manuscript_textcif_core.dic2.0.1_publ.manuscript_text. _publ_requested_categorycif_core.dic2.0.1_publ.requested_categoryHAr _publ_requested_coeditor_namecif_core.dic2.0.1_publ.requested_coeditor_name _publ_requested_journalcif_core.dic2.0.1_publ.requested_journal _publ_section_abstractcif_core.dic2.0.1_publ.section_abstract_Di _publ_section_acknowledgementscif_core.dic2.0.1_publ.section_acknowledgements _publ_section_commentcif_core.dic2.0.1_publ.section_comments _publ_section_discussioncif_core.dic2.0.1_publ.section_discussionsio _publ_section_experimentalcif_core.dic2.0.1_publ.section_experimental_to _publ_section_exptl_prepcif_core.dic2.0.1_publ.section_exptl_prep0.1 _publ_section_exptl_refinementcif_core.dic2.0.1_publ.section_exptl_refinementsio _publ_section_exptl_solutioncif_core.dic2.0.1_publ.section_exptl_solutionite _publ_section_figure_captionscif_core.dic2.0.1_publ.section_figure_captionse _publ_section_introductioncif_core.dic2.0.1_publ.section_introductionon. _publ_section_referencescif_core.dic2.0.1_publ.section_referencesom_ _publ_section_synopsiscif_core.dic2.0.1_publ.section_synopsisors _publ_section_table_legendscif_core.dic2.0.1_publ.section_table_legends _publ_section_titlecif_core.dic2.0.1_publ.section_titleb _publ_section_title_footnotecif_core.dic2.0.1_publ.section_title_footnotessr _publ_author_addresscif_core.dic2.0.1_publ_author.addresscod _publ_author_emailcif_core.dic2.3.1_publ_author.emailcoe _publ_author_footnotecif_core.dic2.0.1_publ_author.footnotec _publ_author_namecif_core.dic2.0.1_publ_author.name_ _publ_body_contentscif_core.dic2.0.1_publ_body.contents. _publ_body_elementcif_core.dic2.0.1_publ_body.elementnec _publ_body_formatcif_core.dic2.0.1_publ_body.formatt _publ_body_labelcif_core.dic2.0.1_publ_body.label _publ_body_titlecif_core.dic2.0.1_publ_body.titleacc  _publ_manuscript_incl_extra_defncif_core.dic2.0.1_publ_manuscript_incl.extra_defn  _publ_manuscript_incl_extra_infocif_core.dic2.0.1_publ_manuscript_incl.extra_info  _publ_manuscript_incl_extra_itemcif_core.dic2.0.1_publ_manuscript_incl.extra_itemnal&"_refine.ebi_Correlation_coeff_Fo_to_Fcebi_extensions1.0_refine.correlation_coeff_Fo_to_Fcinc+'_refine.ebi_Correlation_coeff_Fo_to_Fc_freeebi_extensions1.0_refine.correlation_coeff_Fo_to_Fc_freef _refine_special_detailscif_core.dic2.0.1_refine.detailso _refine_diff_density_maxcif_core.dic2.0.1_refine.diff_density_max.di _refine_diff_density_mincif_core.dic2.0.1_refine.diff_density_minif_ _refine_diff_density_rmscif_core.dic2.0.1_refine.diff_density_rmse.d  _refine_ls_abs_structure_detailscif_core.dic2.0.1_refine.ls_abs_structure_details _refine_ls_abs_structure_Flackcif_core.dic2.0.1_refine.ls_abs_structure_Flackpag _refine_ls_abs_structure_Rogerscif_core.dic2.0.1_refine.ls_abs_structure_Rogers_ _refine_ls_d_res_highcif_core.dic2.0.1_refine.ls_d_res_high1 _refine_ls_d_res_lowcif_core.dic2.0.1_refine.ls_d_res_lowe.d _refine_ls_extinction_coefcif_core.dic2.0.1_refine.ls_extinction_coef.di  _refine_ls_extinction_expressioncif_core.dic2.0.1_refine.ls_extinction_expressionnal _refine_ls_extinction_methodcif_core.dic2.0.1_refine.ls_extinction_methodhed _refine_ls_goodness_of_fit_allcif_core.dic2.0.1_refine.ls_goodness_of_fit_allil. _refine_ls_goodness_of_fit_obscif_core.dic2.0.1_refine.ls_goodness_of_fit_obs _refine_ls_hydrogen_treatmentcif_core.dic2.0.1_refine.ls_hydrogen_treatmentu _refine_ls_matrix_typecif_core.dic2.0.1_refine.ls_matrix_type _refine_ls_number_constraintscif_core.dic2.0.1_refine.ls_number_constraintsl _refine_ls_number_parameterscif_core.dic2.0.1_refine.ls_number_parametersurn _refine_ls_number_reflnscif_core.dic2.0.1_refine.ls_number_reflns_obs _refine_ls_number_restraintscif_core.dic2.0.1_refine.ls_number_restraints _refine_ls_R_factor_allcif_core.dic2.0.1_refine.ls_R_factor_allg _refine_ls_R_factor_obscif_core.dic2.0.1_refine.ls_R_factor_obsa _refine_ls_R_Fsqd_factorcif_core.dic2.0.1_refine.ls_R_Fsqd_factor_obsing _refine_ls_R_I_factorcif_core.dic2.0.1_refine.ls_R_I_factor_obsi _refine_ls_restrained_S_allcif_core.dic2.0.1_refine.ls_restrained_S_alli _refine_ls_restrained_S_obscif_core.dic2.0.1_refine.ls_restrained_S_obsi _refine_ls_shift/esd_maxcif_core.dic2.0.1_refine.ls_shift_over_esd_maxen _refine_ls_shift/esd_meancif_core.dic2.0.1_refine.ls_shift_over_esd_mean  _refine_ls_structure_factor_coefcif_core.dic2.0.1_refine.ls_structure_factor_coefrit _refine_ls_weighting_detailscif_core.dic2.0.1_refine.ls_weighting_detailspow _refine_ls_weighting_schemecif_core.dic2.0.1_refine.ls_weighting_schemeR _refine_ls_wR_factor_allcif_core.dic2.0.1_refine.ls_wR_factor_all _refine_ls_wR_factor_obscif_core.dic2.0.1_refine.ls_wR_factor_obscen_refine.ebi_Overall_ESU_Bebi_extensions1.0_refine.overall_SU_Bas_refine.ebi_Overall_ESU_MLebi_extensions1.0_refine.overall_SU_ML*$_refine.ebi_Overall_ESU_R_Cruickshanks_DPIebi_extensions1.0_refine.overall_SU_R_Cruickshank_DPI__refine.ebi_Overall_ESU_Rfreeebi_extensions1.0_refine.overall_SU_R_freef!_refine.ebi_overall_FOM_free_Rsetebi_extensions1.0_refine.overall_FOM_free_R_set!_refine.ebi_overall_FOM_work_Rsetebi_extensions1.0_refine.overall_FOM_work_R_set!_refine_analyze.ebi_RG_d_res_highebi_extensions1.0_refine_analyze.RG_d_res_high _refine_analyze.ebi_RG_d_res_lowebi_extensions1.0_refine_analyze.RG_d_res_lowano_refine_analyze.ebi_RG_freeebi_extensions1.0_refine_analyze.RG_freeg_refine_analyze.ebi_RG_workebi_extensions1.0_refine_analyze.RG_work_&"_refine_analyze.ebi_RG_work_free_ratioebi_extensions1.0_refine_analyze.RG_free_work_ratioent$$_ebi_refine_funct_minimized.NumTermsebi_extensions1.0_refine_funct_minimized.number_terms_ex$ _ebi_refine_funct_minimized.Residualebi_extensions1.0_refine_funct_minimized.residual_ex _ebi_refine_funct_minimized.typeebi_extensions1.0_refine_funct_minimized.type_ce"_ebi_refine_funct_minimized.weightebi_extensions1.0_refine_funct_minimized.weightore  _refln_A_calccif_core.dic2.0.1_refln.A_calcc  _refln_A_meascif_core.dic2.0.1_refln.A_measl  _refln_B_calccif_core.dic2.0.1_refln.B_calc_  _refln_B_meascif_core.dic2.0.1_refln.B_measu _refln_crystal_idcif_core.dic2.0.1_refln.crystal_id  _refln_F_calccif_core.dic2.0.1_refln.F_calcn  _refln_F_meascif_core.dic2.0.1_refln.F_meas. _refln_F_sigmacif_core.dic2.0.1_refln.F_meas_sigmaer _refln_F_squared_calccif_core.dic2.0.1_refln.F_squared_calce _refln_F_squared_meascif_core.dic2.0.1_refln.F_squared_measc _refln_F_squared_sigmacif_core.dic2.0.1_refln.F_squared_sigmapub _refln_index_hcif_core.dic2.0.1_refln.index_h _refln_index_kcif_core.dic2.0.1_refln.index_kcat _refln_index_lcif_core.dic2.0.1_refln.index_l.di _refln_intensity_calccif_core.dic2.0.1_refln.intensity_calcc _refln_intensity_meascif_core.dic2.0.1_refln.intensity_measa _refln_intensity_sigmacif_core.dic2.0.1_refln.intensity_sigmanow  _refln_observed_statuscif_core.dic2.0.1_refln.status _refln_phase_calccif_core.dic2.0.1_refln.phase_calc _refln_phase_meascif_core.dic2.0.1_refln.phase_measd _refln_refinement_statuscif_core.dic2.0.1_refln.refinement_statusion _refln_scale_group_codecif_core.dic2.0.1_refln.scale_group_codes _refln_sint/lambdacif_core.dic2.0.1_refln.sint_over_lambda.d _refln_symmetry_epsiloncif_core.dic2.0.1_refln.symmetry_epsilonu _refln_symmetry_multiplicitycif_core.dic2.0.1_refln.symmetry_multiplicitycap _refln_wavelengthcif_core.dic2.0.1_refln.wavelength _refln_wavelength_idcif_core.dic2.0.1_refln.wavelength_id_ebi_refln_sys_abs.Iebi_extensions1.0_refln_sys_abs.Ince_ebi_refln_sys_abs.I_over_sigmaebi_extensions1.0_refln_sys_abs.I_over_sigmaI_ebi_refln_sys_abs.hebi_extensions1.0_refln_sys_abs.index_he_ebi_refln_sys_abs.kebi_extensions1.0_refln_sys_abs.index_kb_ebi_refln_sys_abs.lebi_extensions1.0_refln_sys_abs.index_lt_ebi_refln_sys_abs.sigmaIebi_extensions1.0_refln_sys_abs.sigmaIo _reflns_d_resolution_highcif_core.dic2.0.1_reflns.d_resolution_highe _reflns_d_resolution_lowcif_core.dic2.0.1_reflns.d_resolution_low _reflns_special_detailscif_core.dic2.0.1_reflns.details _reflns_limit_h_maxcif_core.dic2.0.1_reflns.limit_h_max _reflns_limit_h_mincif_core.dic2.0.1_reflns.limit_h_min _reflns_limit_k_maxcif_core.dic2.0.1_reflns.limit_k_max _reflns_limit_k_mincif_core.dic2.0.1_reflns.limit_k_min _reflns_limit_l_maxcif_core.dic2.0.1_reflns.limit_l_maxb _reflns_limit_l_mincif_core.dic2.0.1_reflns.limit_l_minf _reflns_number_totalcif_core.dic2.0.1_reflns.number_allu _reflns_number_observedcif_core.dic2.0.1_reflns.number_obsa_ _reflns_observed_criterioncif_core.dic2.0.1_reflns.observed_criterionorr _reflns_scale_group_codecif_core.dic2.0.1_reflns_scale.group_code _reflns_scale_meas_Fcif_core.dic2.0.1_reflns_scale.meas_Forr _reflns_scale_meas_F_squaredcif_core.dic2.0.1_reflns_scale.meas_F_squaredne. _reflns_scale_meas_intensitycif_core.dic2.0.1_reflns_scale.meas_intensity.di _reflns_shell_d_res_highcif_core.dic2.0.1_reflns_shell.d_res_highif_ _reflns_shell_d_res_lowcif_core.dic2.0.1_reflns_shell.d_res_lowm! !_reflns_shell_meanI_over_sigI_allcif_core.dic2.0.1_reflns_shell.meanI_over_sigI_alll! !_reflns_shell_meanI_over_sigI_obscif_core.dic2.0.1_reflns_shell.meanI_over_sigI_obsg! !_reflns_shell_number_measured_allcif_core.dic2.0.1_reflns_shell.number_measured_all! !_reflns_shell_number_measured_obscif_core.dic2.0.1_reflns_shell.number_measured_obs_ _reflns_shell_number_possiblecif_core.dic2.0.1_reflns_shell.number_possibleo _reflns_shell_number_unique_allcif_core.dic2.0.1_reflns_shell.number_unique_alln _reflns_shell_number_unique_obscif_core.dic2.0.1_reflns_shell.number_unique_obsd" "_reflns_shell_percent_possible_allcif_core.dic2.0.1_reflns_shell.percent_possible_alle.d" "_reflns_shell_percent_possible_obscif_core.dic2.0.1_reflns_shell.percent_possible_obs.1_ _reflns_shell_Rmerge_F_allcif_core.dic2.0.1_reflns_shell.Rmerge_F_all.di _reflns_shell_Rmerge_F_obscif_core.dic2.0.1_reflns_shell.Rmerge_F_obsc2. _reflns_shell_Rmerge_I_allcif_core.dic2.0.1_reflns_shell.Rmerge_I_all2.0 _reflns_shell_Rmerge_I_obscif_core.dic2.0.1_reflns_shell.Rmerge_I_obsdic _symmetry_cell_settingcif_core.dic2.0.1_symmetry.cell_settingif_ _symmetry_Int_Tables_numbercif_core.dic2.0.1_symmetry.Int_Tables_numbers _symmetry_space_group_name_Hallcif_core.dic2.0.1_symmetry.space_group_name_Hall. _symmetry_space_group_name_H-Mcif_core.dic2.0.1_symmetry.space_group_name_H-Mne. _symmetry_equiv_pos_site_idcif_core.dic2.0.1_symmetry_equiv.idne _symmetry_equiv_pos_as_xyzcif_core.dic2.0.1_symmetry_equiv.pos_as_xyz.ls _atom_site_adp_typecif_core.dic2.3_atom_site.adp_typeic2 _atom_site_refinement_flagscif_core.dic2.3_atom_site.refinement_flagsic2 _atom_site_refinement_flags_adpcif_core.dic2.3_atom_site.refinement_flags_adpine% %_atom_site_refinement_flags_occupancycif_core.dic2.3_atom_site.refinement_flags_occupancysd_  _atom_site_refinement_flags_posncif_core.dic2.3_atom_site.refinement_flags_posnr _atom_sites_special_detailscif_core.dic2.3_atom_sites.special_detailstin! !_atom_type_scat_dispersion_sourcecif_core.dic2.3_atom_type.scat_dispersion_sourcemeR _audit_link_block_codecif_core.dic2.3_audit_link.block_codeo _audit_link_block_descriptioncif_core.dic2.3_audit_link.block_descriptioncen _cell_reciprocal_angle_alphacif_core.dic2.3_cell.reciprocal_angle_alpha _cell_reciprocal_angle_betacif_core.dic2.3_cell.reciprocal_angle_beta _cell_reciprocal_angle_gammacif_core.dic2.3_cell.reciprocal_angle_gammah _cell_reciprocal_length_acif_core.dic2.3_cell.reciprocal_length_aral _cell_reciprocal_length_bcif_core.dic2.3_cell.reciprocal_length_bfin _cell_reciprocal_length_ccif_core.dic2.3_cell.reciprocal_length_cnsi  _chemical_absolute_configurationcif_core.dic2.3_chemical.absolute_configurationi _chemical_melting_point_gtcif_core.dic2.3_chemical.melting_point_gtw _chemical_melting_point_ltcif_core.dic2.3_chemical.melting_point_lt_ _chemical_optical_rotationcif_core.dic2.3_chemical.optical_rotation_ _chemical_properties_biologicalcif_core.dic2.3_chemical.properties_biologicalree _chemical_properties_physicalcif_core.dic2.3_chemical.properties_physicalunc# #_chemical_temperature_decompositioncif_core.dic2.3_chemical.temperature_decompositionne_& &_chemical_temperature_decomposition_gtcif_core.dic2.3_chemical.temperature_decomposition_gtc& &_chemical_temperature_decomposition_ltcif_core.dic2.3_chemical.temperature_decomposition_lt.! !_chemical_temperature_sublimationcif_core.dic2.3_chemical.temperature_sublimation2.0$ $_chemical_temperature_sublimation_gtcif_core.dic2.3_chemical.temperature_sublimation_gtB$ $_chemical_temperature_sublimation_ltcif_core.dic2.3_chemical.temperature_sublimation_lt _citation_database_id_CSDcif_core.dic2.3_citation.database_id_CSDref _database_CSD_historycif_core.dic2.3_database.CSD_historycor _database_code_CAScif_core.dic2.3_database.code_CAS. _database_code_CSDcif_core.dic2.3_database.code_CSDr _database_code_ICSDcif_core.dic2.3_database.code_ICSDcif _database_code_MDFcif_core.dic2.3_database.code_MDFd _database_code_NBScif_core.dic2.3_database.code_NBSf _database_code_PDBcif_core.dic2.3_database.code_PDBi _database_code_PDFcif_core.dic2.3_database.code_PDFx _database_code_depnum_ccdc_fizcif_core.dic2.3_database.code_depnum_ccdc_fizr" "_database_code_depnum_ccdc_journalcif_core.dic2.3_database.code_depnum_ccdc_journal" "_database_code_depnum_ccdc_archivecif_core.dic2.3_database.code_depnum_ccdc_archivef _diffrn_ambient_pressurecif_core.dic2.3_diffrn.ambient_pressurel _diffrn_ambient_pressure_gtcif_core.dic2.3_diffrn.ambient_pressure_gt1_r _diffrn_ambient_pressure_ltcif_core.dic2.3_diffrn.ambient_pressure_lteme _diffrn_ambient_temperature_gtcif_core.dic2.3_diffrn.ambient_temp_gt _diffrn_ambient_temperature_ltcif_core.dic2.3_diffrn.ambient_temp_lt _diffrn_attenuator_materialcif_core.dic2.3_diffrn_attenuator.material  _diffrn_detector_area_resol_meancif_core.dic2.3_diffrn_detector.area_resol_mean _diffrn_detector_dtimecif_core.dic2.3_diffrn_detector.dtime _diffrn_refln_class_codecif_core.dic2.3_diffrn_refln.class_codei _diffrn_refln_intensity_ucif_core.dic2.3_diffrn_refln.intensity_us_a _diffrn_reflns_av_unetI/netIcif_core.dic2.3_diffrn_reflns.av_unetI/netIs _diffrn_reflns_class_av_R_eqcif_core.dic2.3_diffrn_reflns_class.av_R_eq_ _diffrn_reflns_class_av_sgI/Icif_core.dic2.3_diffrn_reflns_class.av_sgI/I_re _diffrn_reflns_class_av_uI/Icif_core.dic2.3_diffrn_reflns_class.av_uI/Is _diffrn_reflns_class_codecif_core.dic2.3_diffrn_reflns_class.codeeso  _diffrn_reflns_class_descriptioncif_core.dic2.3_diffrn_reflns_class.description _diffrn_reflns_class_d_res_highcif_core.dic2.3_diffrn_reflns_class.d_res_highref _diffrn_reflns_class_d_res_lowcif_core.dic2.3_diffrn_reflns_class.d_res_lowc _diffrn_reflns_class_numbercif_core.dic2.3_diffrn_reflns_class.numberref _diffrn_source_take-off_anglecif_core.dic2.3_diffrn_source.take-off_angle _diffrn_standards_scale_ucif_core.dic2.3_diffrn_standards.scale_u _exptl_crystal_colour_lustrecif_core.dic2.3_exptl_crystal.colour_lustreb _exptl_crystal_colour_modifiercif_core.dic2.3_exptl_crystal.colour_modifier. _exptl_crystal_colour_primarycif_core.dic2.3_exptl_crystal.colour_primaryefl _exptl_crystal_density_meascif_core.dic2.3_exptl_crystal.density_measlns _exptl_crystal_density_meas_gtcif_core.dic2.3_exptl_crystal.density_meas_gt_ _exptl_crystal_density_meas_ltcif_core.dic2.3_exptl_crystal.density_meas_lte  _exptl_crystal_density_meas_tempcif_core.dic2.3_exptl_crystal.density_meas_tempi# #_exptl_crystal_density_meas_temp_gtcif_core.dic2.3_exptl_crystal.density_meas_temp_gt# #_exptl_crystal_density_meas_temp_ltcif_core.dic2.3_exptl_crystal.density_meas_temp_ltver _geom_bond_valencecif_core.dic2.3_geom_bond.valence _publ_author_id_iucrcif_core.dic2.3_publ_author.id_iucrn _refine_ls_R_factor_gtcif_core.dic2.3_refine.ls_R_factor_gti _refine_ls_goodness_of_fit_gtcif_core.dic2.3_refine.ls_goodness_of_fit_gtcif _refine_ls_goodness_of_fit_refcif_core.dic2.3_refine.ls_goodness_of_fit_refl _refine_ls_shift/su_maxcif_core.dic2.3_refine.ls_shift_over_su_maxer _refine_ls_shift/su_max_ltcif_core.dic2.3_refine.ls_shift_over_su_max_lt _refine_ls_shift/su_meancif_core.dic2.3_refine.ls_shift_over_su_mean  _refine_ls_shift/su_mean_ltcif_core.dic2.3_refine.ls_shift_over_su_mean_lt _refine_ls_class_codecif_core.dic2.3_refine_ls_class.codeper _refine_ls_class_d_res_highcif_core.dic2.3_refine_ls_class.d_res_highs_s _refine_ls_class_d_res_lowcif_core.dic2.3_refine_ls_class.d_res_lowl _refine_ls_class_R_factor_gtcif_core.dic2.3_refine_ls_class.R_factor_gtl _refine_ls_class_R_factor_allcif_core.dic2.3_refine_ls_class.R_factor_alls_s _refine_ls_class_R_Fsqd_factorcif_core.dic2.3_refine_ls_class.R_Fsqd_factore _refine_ls_class_R_I_factorcif_core.dic2.3_refine_ls_class.R_I_factorles _refine_ls_class_wR_factor_allcif_core.dic2.3_refine_ls_class.wR_factor_allu _refln_class_codecif_core.dic2.3_refln.class_codee.d _refln_d_spacingcif_core.dic2.3_refln.d_spacingr _refln_include_statuscif_core.dic2.3_refln.include_statussym _refln_mean_path_length_tbarcif_core.dic2.3_refln.mean_path_length_tbaro _reflns_Friedel_coveragecif_core.dic2.3_reflns.Friedel_coverager _reflns_number_gtcif_core.dic2.3_reflns.number_gt _reflns_threshold_expressioncif_core.dic2.3_reflns.threshold_expression _reflns_class_codecif_core.dic2.3_reflns_class.codeo _reflns_class_descriptioncif_core.dic2.3_reflns_class.descriptionosn _reflns_class_d_res_highcif_core.dic2.3_reflns_class.d_res_highc _reflns_class_d_res_lowcif_core.dic2.3_reflns_class.d_res_low_ty _reflns_class_number_gtcif_core.dic2.3_reflns_class.number_gt _reflns_class_number_totalcif_core.dic2.3_reflns_class.number_total _reflns_class_R_factor_allcif_core.dic2.3_reflns_class.R_factor_all _reflns_class_R_factor_gtcif_core.dic2.3_reflns_class.R_factor_gt _reflns_class_R_Fsqd_factorcif_core.dic2.3_reflns_class.R_Fsqd_factor _reflns_class_R_I_factorcif_core.dic2.3_reflns_class.R_I_factora _reflns_class_wR_factor_allcif_core.dic2.3_reflns_class.wR_factor_allral  _reflns_shell_meanI_over_sigI_gtcif_core.dic2.3_reflns_shell.meanI_over_sigI_gt _reflns_shell_meanI_over_uI_allcif_core.dic2.3_reflns_shell.meanI_over_uI_allche _reflns_shell_meanI_over_uI_gtcif_core.dic2.3_reflns_shell.meanI_over_uI_gt  _reflns_shell_number_measured_gtcif_core.dic2.3_reflns_shell.number_measured_gte _reflns_shell_number_unique_gtcif_core.dic2.3_reflns_shell.number_unique_gto! !_reflns_shell_percent_possible_gtcif_core.dic2.3_reflns_shell.percent_possible_gtf_c _reflns_shell_Rmerge_F_gtcif_core.dic2.3_reflns_shell.Rmerge_F_gtphy _reflns_shell_Rmerge_I_gtcif_core.dic2.3_reflns_shell.Rmerge_I_gtper _space_group_crystal_systemcif_core.dic2.3_space_group.crystal_system _space_group_idcif_core.dic2.3_space_group.idmpe _space_group_IT_numbercif_core.dic2.3_space_group.IT_number_ _space_group_name_Hallcif_core.dic2.3_space_group.name_Halle _space_group_name_H-M_altcif_core.dic2.3_space_group.name_H-M_alt _space_group_symop_idcif_core.dic2.3_space_group_symop.idera  _space_group_symop_operation_xyzcif_core.dic2.3_space_group_symop.operation_xyzl _space_group_symop_sg_idcif_core.dic2.3_space_group_symop.sg_idi _valence_param_atom_1cif_core.dic2.3_valence_param.atom_1cor _valence_param_atom_1_valencecif_core.dic2.3_valence_param.atom_1_valencee.c _valence_param_atom_2cif_core.dic2.3_valence_param.atom_2SDr _valence_param_atom_2_valencecif_core.dic2.3_valence_param.atom_2_valence _valence_param_Bcif_core.dic2.3_valence_param.B _valence_param_detailscif_core.dic2.3_valence_param.detailst _valence_param_idcif_core.dic2.3_valence_param.iddat _valence_param_ref_idcif_core.dic2.3_valence_param.ref_id_co _valence_param_Rocif_core.dic2.3_valence_param.Ro _valence_ref_idcif_core.dic2.3_valence_ref.idaba _valence_ref_referencecif_core.dic2.3_valence_ref.referencei alias_namedictionaryversionnameindex_0_V9 item_examplesrn_Ñ 2water oxygen_atom_site.attached_hydrogens1hydroxyl oxygen_atom_site.attached_hydrogens.am4ammonium nitrogen_atom_site.attached_hydrogenstpop=1.0-pop(Zn3)_atom_site.constraintsAg/Si disordered_atom_site.details2. 5?_atom_site.id C12?_atom_site.idter Ca3g28?_atom_site.id Fe3+17?_atom_site.id H*251?_atom_site.ide boron2a?_atom_site.idan C_a_phe_83_a_0?_atom_site.id  Zn_Zn_301_A_0?_atom_site.idrestrained to planar ring_atom_site.restraintsln* a parallel to x; b in the plane of y and z_atom_sites.Cartn_transform_axesns orientation 1?_atom_sites_alt.id molecule abc?_atom_sites_alt.idna?_atom_sites_footnote.idassb?_atom_sites_footnote.idss.1?_atom_sites_footnote.ids_c2?_atom_sites_footnote.ids_c deuterium?_atom_type.description 0.34Fe+0.66Ni?_atom_type.description)International Tables Vol. IV Table 2.4.6B_atom_type.scat_sourcelC?_atom_type.symbolCu2+?_atom_type.symbolreH(SDS)?_atom_type.symboldummy?_atom_type.symbolsFeNi?_atom_type.symbolns 1990-07-12_audit.creation_daten_spawned by the program QBEE_audit.creation_methodowcrev1_audit.revision_idss%1990-07-15 Updated by the Co-editor_audit.update_recorddifÞ Department Institute Street City and postcode COUNTRY_audit_author.addressBleary, Percival R.?_audit_author.name2. O'Neil, F.K.?_audit_author.nameVan den Bossche, G.?_audit_author.name_c Yang, D.-L.?_audit_author.namexp Simonov, Yu.A?_audit_author.nameÞ Department Institute Street City and postcode COUNTRY_audit_contact_author.address_name@host.domain.country?_audit_contact_author.email bm@iucr.org?_audit_contact_author.emaily 12(34)9477334?_audit_contact_author.faxc 12()349477334?_audit_contact_author.faxlBleary, Percival R.?_audit_contact_author.nameci O'Neil, F.K.?_audit_contact_author.namebVan den Bossche, G.?_audit_contact_author.name Yang, D.-L.?_audit_contact_author.names_ Simonov, Yu.A?_audit_contact_author.name 12(34)9477330?_audit_contact_author.phone 12()349477330?_audit_contact_author.phone_re12(34)9477330x5543?_audit_contact_author.phoneft pseudo-orthorhombic?_cell.detailsxer. standard setting from 45 deg rotation around c?_cell.detailsneutron?_cell_measurement.radiationtCu K\a?_cell_measurement.radiationan synchrotron?_cell_measurement.radiation.C18 H19 N7 O8 S?_chem_comp.formula ala?_chem_comp.idcor val?_chem_comp.id A?_chem_comp.ids C?_chem_comp.idn$geometry idealized but not minimized_chem_comp.model_detailsCSD entry ABCDEF?_chem_comp.model_sourcebuilt using Quanta/Charmm?_chem_comp.model_sourcetoriodinated base?_chem_comp.mon_nstd_classphosphorylated amino acid?_chem_comp.mon_nstd_classfbrominated base?_chem_comp.mon_nstd_class.R_modified amino acid?_chem_comp.mon_nstd_classf_cglycosylated amino acid?_chem_comp.mon_nstd_classne_tyrosine?_chem_comp.mon_nstd_parentscytosine?_chem_comp.mon_nstd_parentdalanine?_chem_comp.namevaline?_chem_comp.namereadenine?_chem_comp.namecytosine?_chem_comp.nameAalanine or adenine_chem_comp.one_letter_codelen"Bambiguous asparagine/aspartic acid_chem_comp.one_letter_codens_Rarginine_chem_comp.one_letter_coder Nasparagine_chem_comp.one_letter_code2.3 Daspartic acid_chem_comp.one_letter_codeCcysteine or cystine or cytosine_chem_comp.one_letter_code Qglutamine_chem_comp.one_letter_code Eglutamic acid_chem_comp.one_letter_code!Zambiguous glutamine/glutamic acid_chem_comp.one_letter_codeGglycine or guanine_chem_comp.one_letter_coderef Hhistidine_chem_comp.one_letter_code Iisoleucine_chem_comp.one_letter_codef_cLleucine_chem_comp.one_letter_codeKlysine_chem_comp.one_letter_codelns Mmethionine_chem_comp.one_letter_code_R_ Fphenylalanine_chem_comp.one_letter_codePproline_chem_comp.one_letter_codediSserine_chem_comp.one_letter_codeTthreonine or thymine_chem_comp.one_letter_codef Wtryptophan_chem_comp.one_letter_codeif_Ytyrosine_chem_comp.one_letter_codeVvaline_chem_comp.one_letter_codeflnUuracil_chem_comp.one_letter_codens_Owater_chem_comp.one_letter_codeXother_chem_comp.one_letter_codeALAalanine_chem_comp.three_letter_codel.ARGarginine_chem_comp.three_letter_codee ASNasparagine_chem_comp.three_letter_codegt ASPaspartic acid_chem_comp.three_letter_code"ASXambiguous asparagine/aspartic acid_chem_comp.three_letter_codeuniCYScysteine_chem_comp.three_letter_code GLNglutamine_chem_comp.three_letter_code GLUglutamic acid_chem_comp.three_letter_codeGLYglycine_chem_comp.three_letter_codeel!GLXambiguous glutamine/glutamic acid_chem_comp.three_letter_code HIShistidine_chem_comp.three_letter_code ILEisoleucine_chem_comp.three_letter_codeLEUleucine_chem_comp.three_letter_codeceLYSlysine_chem_comp.three_letter_coderci METmethionine_chem_comp.three_letter_codespa PHEphenylalanine_chem_comp.three_letter_codePROproline_chem_comp.three_letter_code.3SERserine_chem_comp.three_letter_codee_g THRthreonine_chem_comp.three_letter_code TRPtryptophan_chem_comp.three_letter_codedicTRYtyrosine_chem_comp.three_letter_codeVALvaline_chem_comp.three_letter_codeymo1MA1-methyladenosine_chem_comp.three_letter_code5MC5-methylcytosine_chem_comp.three_letter_code_OMC2(prime)-O-methylcytodine_chem_comp.three_letter_code1MG1-methylguanosine_chem_comp.three_letter_code2MGN(2)-methylguanosine_chem_comp.three_letter_codelM2GN(2)-dimethylguanosine_chem_comp.three_letter_codeore7MG7-methylguanosine_chem_comp.three_letter_code0MG2(prime)-O-methylguanosine_chem_comp.three_letter_codem_iH2Udihydrouridine_chem_comp.three_letter_codence5MUribosylthymidine_chem_comp.three_letter_code PSUpseudouridine_chem_comp.three_letter_code ACEacetic acid_chem_comp.three_letter_code_r FORformic acid_chem_comp.three_letter_code.dHOHwater_chem_comp.three_letter_codeUNKother_chem_comp.three_letter_code1for an ammonium nitrogen_chem_comp_atom.charge-1for a chloride ion_chem_comp_atom.charge o peptide?_chem_link.id oligosaccharide 1,4?_chem_link.idydr DNA?_chem_link.id niFrom Norilsk (USSR)?_chemical.compound_sourceop(-Extracted from the bark of Cinchona Naturalis?_chemical.compound_source1-bromoestradiol_chemical.name_commone.i chalcopyrite_chemical.name_mineral perovskite?_chemical.name_structure_type sphalerite?_chemical.name_structure_typeA15?_chemical.name_structure_typen_Z)1-bromoestra-1,3,5(10)-triene-3,17\b-diol_chemical.name_systematicin1for an ammonium nitrogen_chemical_conn_atom.charge_-1for a chloride ion_chemical_conn_atom.chargem_Fe2.45(2) Ni1.60(3) S4_chemical_formula.analytical'[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H_chemical_formula.iupacs.C7 H4 Cl Hg N O3 S?_chemical_formula.moiety!C12 H17 N4 O S 1+, C6 H2 N3 O7 1-?_chemical_formula.moietyonC12 H16 N2 O6, 5(H2 O1)?_chemical_formula.moiety!(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)?_chemical_formula.moietyCa ((Cl O3)2 O)2 (H2 O)6?_chemical_formula.structural#(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2?_chemical_formula.structuralC18 H19 N7 O8 S?_chemical_formula.sum990John Wiley and Sons_citation.book_publisherpLondon_citation.book_publisher_city89064067_citation.database_id_MedlineUpdr citation relates to this precise coordinate set?_citation.detailsw citation relates to earlier low-resolution structure?_citation.detailsss citation relates to further refinement of structure reported in citation 2?_citation.details primary?_citation.id 1?_citation.idit 2?_citation.id  J. Mol. Biol._citation.journal_abbrev 0070_citation.journal_id_CSDJournal of Molecular Biology_citation.journal_fulld 2_citation.journal_issue174_citation.journal_volumeGerman_citation.language„ Structure of diferric duck ovotransferrin at 2.35 \%A resolution._citation.title31984_citation.yearBleary, Percival R.?_citation_author.name O'Neil, F.K.?_citation_author.nameebVan den Bossche, G.?_citation_author.name.na Yang, D.-L.?_citation_author.nametho Simonov, Yu.A?_citation_author.nametBleary, Percival R.?_citation_editor.nameaut O'Neil, F.K.?_citation_editor.nameonVan den Bossche, G.?_citation_editor.nameudi Yang, D.-L.?_citation_editor.nametho Simonov, Yu.A?_citation_editor.nametCAD4 (Enraf-Nonius, 1989)_computing.cell_refinementtCAD4 (Enraf-Nonius, 1989)_computing.data_collectione-DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)_computing.data_reduction*FRODO (Jones, 1986), ORTEP (Johnson, 1965)_computing.molecular_graphicsSHELX85 (Sheldrick, 1985)?_computing.structure_refinementem_X-PLOR (Brunger, 1992)?_computing.structure_refinement.mSHELX85 (Sheldrick, 1985)_computing.structure_solution1ABC?_database_2.database_codempABCDEF?_database_2.database_codeBleary, Percival R.?_database_PDB_rev.author_name?_c O'Neil, F.K.?_database_PDB_rev.author_nameheVan den Bossche, G.?_database_PDB_rev.author_name_co Yang, D.-L.?_database_PDB_rev.author_nameid? Simonov, Yu.A?_database_PDB_rev.author_namec 1980-08-21_database_PDB_rev.date_originalon_ Based on new data from author?_database_PDB_rev_record.detailsem+ For consistency with 1995-08-04 style-guide?_database_PDB_rev_record.details% For consistency with structural class?_database_PDB_rev_record.detailsuoCRYST1?_database_PDB_rev_record.typeSCALE?_database_PDB_rev_record.typecMTRIX?_database_PDB_rev_record.typerATOM?_database_PDB_rev_record.typeneHETATM?_database_PDB_rev_record.typeglass capillary?_diffrn.crystal_supportuquartz capillary?_diffrn.crystal_supportfiber?_diffrn.crystal_support metal loop?_diffrn.crystal_supportet"equilibrated in hutch for 24 hours?_diffrn.crystal_treatmentflash frozen in liquid nitrogen?_diffrn.crystal_treatmentne_"slow cooled with direct air stream?_diffrn.crystal_treatmentphotographic film?_diffrn_detector.detectorscintillation counter?_diffrn_detector.detector CCD plate?_diffrn_detector.detector BF~3~ counter?_diffrn_detector.detectorš 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees_diffrn_measurement.detailsne_3-circle camera?_diffrn_measurement.deviceod4-circle camera?_diffrn_measurement.devicekappa-geometry camera?_diffrn_measurement.deviceoscillation camera?_diffrn_measurement.deviceompprecession camera?_diffrn_measurement.device" commercial goniometer modified locally to allow for 90\% \t arc_diffrn_measurement.device_detailsaSupper model q?_diffrn_measurement.device_typete Huber model r?_diffrn_measurement.device_typecheEnraf-Nonius model s?_diffrn_measurement.device_typehomemade?_diffrn_measurement.device_type$profile data from theta/2theta scans_diffrn_measurement.method.t$glass capillary?_diffrn_measurement.specimen_support$quartz capillary?_diffrn_measurement.specimen_support$fiber?_diffrn_measurement.specimen_support $metal loop?_diffrn_measurement.specimen_supportm0.3 mm double-pinhole?_diffrn_radiation.collimationa0.5 mm?_diffrn_radiation.collimationfocusing mirrors?_diffrn_radiation.collimationch Zr filter?_diffrn_radiation.monochromatorcheGe 220?_diffrn_radiation.monochromatorchnone?_diffrn_radiation.monochromatorequatorial mounted graphite?_diffrn_radiation.monochromatoreCuK\a?_diffrn_radiation.type Cu K\a~1~?_diffrn_radiation.type Cu K-L~2,3~?_diffrn_radiation.type white-beam?_diffrn_radiation.typep.tx1?_diffrn_radiation_wavelength.idnex2?_diffrn_radiation_wavelength.id)-neut?_diffrn_radiation_wavelength.id data averaged using Fisher test_diffrn_reflns.reduction_process1?_diffrn_scale_group.coder_2?_diffrn_scale_group.codeanc1?_diffrn_scale_group.codec2?_diffrn_scale_group.codee8mm x 0.4 mm fine-focus?_diffrn_source.sizeh broad focus?_diffrn_source.sizeesealed X-ray tube?_diffrn_source.sourcecnuclear reactor?_diffrn_source.sourcermispallation source?_diffrn_source.sourcewelectron microscope?_diffrn_source.sourcecherotating-anode X-ray tube?_diffrn_source.sourcee synchrotron?_diffrn_source.sourcehloNSLS beamline X8C?_diffrn_source.typede? Rigaku RU200?_diffrn_source.type1?_diffrn_standard_refln.code_li2?_diffrn_standard_refln.codechec1?_diffrn_standard_refln.codetec2?_diffrn_standard_refln.codel. polypeptide?_entity_keywords.textchenatural product?_entity_keywords.texticapolysaccharide?_entity_keywords.textHIV protease monomer?_entity_name_com.nameamhemoglobin alpha chain?_entity_name_com.name2-fluoro-1,4-dichloro benzene?_entity_name_com.nameharbutin?_entity_name_com.namean hydroquinone-beta-D-pyranoside?_entity_name_sys.name EC 2.1.1.1?_entity_name_sys.name2-fluoro-1,4-dichlorobenzene?_entity_name_sys.nameChemical Abstracts conventions?_entity_name_sys.systems.enzyme convention?_entity_name_sys.systemty Sigma catalog?_entity_name_sys.systememi monomer Ala 16 is a D-amino acid?_entity_poly.type_detailsul3the oligomer contains alternating RNA and DNA units?_entity_poly.type_details$man?_entity_src_gen.gene_src_common_name$yeast?_entity_src_gen.gene_src_common_namehe$bacteria?_entity_src_gen.gene_src_common_nameicaHomo?_entity_src_gen.gene_src_genus_ Saccharomyces?_entity_src_gen.gene_src_genus Escherichia?_entity_src_gen.gene_src_genus_i sapiens?_entity_src_gen.gene_src_species  cerevisiae?_entity_src_gen.gene_src_species  coli?_entity_src_gen.gene_src_speciesDH5a?_entity_src_gen.gene_src_strain BMH 71-18?_entity_src_gen.gene_src_strain heart?_entity_src_gen.gene_src_tissue liver?_entity_src_gen.gene_src_tissuerefeye lens?_entity_src_gen.gene_src_tissue (mitochondria?_entity_src_gen.gene_src_tissue_fractiontio(nucleus?_entity_src_gen.gene_src_tissue_fraction(membrane?_entity_src_gen.gene_src_tissue_fraction$yeast?_entity_src_gen.host_org_common_namel $bacteria?_entity_src_gen.host_org_common_name_ci Saccharomyces?_entity_src_gen.host_org_genus Escherichia?_entity_src_gen.host_org_genus  cerevisiae?_entity_src_gen.host_org_species  coli?_entity_src_gen.host_org_species.35DH5a?_entity_src_gen.host_org_strain BMH 71-18?_entity_src_gen.host_org_straintiopET3C?_entity_src_gen.plasmid_nametipT123sab?_entity_src_gen.plasmid_namecitman?_entity_src_nat.common_name?yeast?_entity_src_nat.common_nameYu.bacteria?_entity_src_nat.common_nameHomo?_entity_src_nat.genus Saccharomyces?_entity_src_nat.genus Escherichia?_entity_src_nat.genussapiens?_entity_src_nat.specieso cerevisiae?_entity_src_nat.speciesetcoli?_entity_src_nat.speciesDH5a?_entity_src_nat.strain4 BMH 71-18?_entity_src_nat.strainheart?_entity_src_nat.tissueliver?_entity_src_nat.tissueeye lens?_entity_src_nat.tissuen mitochondria?_entity_src_nat.tissue_fractionnucleus?_entity_src_nat.tissue_fraction_membrane?_entity_src_nat.tissue_fractionTompa analytical_exptl.absorpt_process_detailsut  single-crystal x-ray diffraction?_exptl.methodas" single-crystal neutron diffraction?_exptl.method# single-crystal electron diffraction?_exptl.method fiber x-ray diffraction?_exptl.method fiber neutron diffraction?_exptl.methodr fiber electron diffraction?_exptl.method2 single-crystal joint x-ray and neutron diffraction?_exptl.method3 single-crystal joint x-ray and electron diffraction?_exptl.methoddat  solution nmr?_exptl.methodai solid-state nmr?_exptl.method-08 theoretical model?_exptl.methods other?_exptl.methodh 29 structures?_exptl.method_detailsominimized average structure?_exptl.method_details dark green_exptl_crystal.colour+mounted in an argon-filled quartz capillary_exptl_crystal.preparation.ty Linbro plate?_exptl_crystal_grow.apparatus sandwich box?_exptl_crystal_grow.apparatus ACA plates?_exptl_crystal_grow.apparatusroom air?_exptl_crystal_grow.atmospherenitrogen?_exptl_crystal_grow.atmosphereiargon?_exptl_crystal_grow.atmospheree Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing.?_exptl_crystal_grow.detailsu Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days.?_exptl_crystal_grow.detailsemer The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all.?_exptl_crystal_grow.details sbatch precipitation?_exptl_crystal_grow.methodrnbatch dialysis?_exptl_crystal_grow.method thhanging drop vapor diffusion?_exptl_crystal_grow.methodlsitting drop vapor diffusion?_exptl_crystal_grow.methodyMcPherson et al., 1988?_exptl_crystal_grow.method_ref_me7.4?_exptl_crystal_grow.pH7.6?_exptl_crystal_grow.pHpp4.3?_exptl_crystal_grow.pH_d macroseeding?_exptl_crystal_grow.seedingË Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair.?_exptl_crystal_grow.seedingcStura et al., 1989_exptl_crystal_grow.seeding_reftio overnight?_exptl_crystal_grow.timeat2-4 days?_exptl_crystal_grow.timeon.6 months?_exptl_crystal_grow.time.ty200 \ml?_exptl_crystal_grow_comp.concp.t0.1 ml?_exptl_crystal_grow_comp.conc in 3 mM NaAzide?_exptl_crystal_grow_comp.detailsÎ The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide?_exptl_crystal_grow_comp.details' in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured.?_exptl_crystal_grow_comp.details1?_exptl_crystal_grow_comp.idA?_exptl_crystal_grow_comp.idceeprotein in buffer?_exptl_crystal_grow_comp.idprotein in buffer?_exptl_crystal_grow_comp.namea acetic acid?_exptl_crystal_grow_comp.namenda1?_exptl_crystal_grow_comp.sol_idd_r well solution?_exptl_crystal_grow_comp.sol_id solution A?_exptl_crystal_grow_comp.sol_id200 \ml?_exptl_crystal_grow_comp.volumeu0.1 ml?_exptl_crystal_grow_comp.volumely44th symmetry operation applied_geom_angle.site_symmetry_1ty!7_6457th symm. posn.; +a on x; -b on y_geom_angle.site_symmetry_144th symmetry operation applied_geom_angle.site_symmetry_2!7_6457th symm. posn.; +a on x; -b on y_geom_angle.site_symmetry_2nti44th symmetry operation applied_geom_angle.site_symmetry_3!7_6457th symm. posn.; +a on x; -b on y_geom_angle.site_symmetry_3Abs44th symmetry operation applied_geom_bond.site_symmetry_1tio!7_6457th symm. posn.; +a on x; -b on y_geom_bond.site_symmetry_144th symmetry operation applied_geom_bond.site_symmetry_2tai!7_6457th symm. posn.; +a on x; -b on y_geom_bond.site_symmetry_244th symmetry operation applied_geom_contact.site_symmetry_1!7_6457th symm. posn.; +a on x; -b on y_geom_contact.site_symmetry_1a44th symmetry operation applied_geom_contact.site_symmetry_2!7_6457th symm. posn.; +a on x; -b on y_geom_contact.site_symmetry_244th symmetry operation applied_geom_hbond.site_symmetry_As?!7_6457th symm. posn.; +a on x; -b on y_geom_hbond.site_symmetry_Arc_44th symmetry operation applied_geom_hbond.site_symmetry_D!7_6457th symm. posn.; +a on x; -b on y_geom_hbond.site_symmetry_D.ge44th symmetry operation applied_geom_hbond.site_symmetry_H!7_6457th symm. posn.; +a on x; -b on y_geom_hbond.site_symmetry_Hity44th symmetry operation applied_geom_torsion.site_symmetry_1!7_6457th symm. posn.; +a on x; -b on y_geom_torsion.site_symmetry_1n44th symmetry operation applied_geom_torsion.site_symmetry_2!7_6457th symm. posn.; +a on x; -b on y_geom_torsion.site_symmetry_2y44th symmetry operation applied_geom_torsion.site_symmetry_3!7_6457th symm. posn.; +a on x; -b on y_geom_torsion.site_symmetry_344th symmetry operation applied_geom_torsion.site_symmetry_4!7_6457th symm. posn.; +a on x; -b on y_geom_torsion.site_symmetry_4n=abinitio phasing by ab initio methods_phasing.method ‡averaging phase improvement by averaging over multiple images of the structure_phasing.method:dm phasing by direct methods_phasing.method~isas phasing by iterative single-wavelength anomalous scattering_phasing.methodisir phasing by iterative single-wavelength isomorphous replacement_phasing.method ‰isomorphous phasing beginning with phases calculated from an isomorphous structure_phasing.methodyvmad phasing by multiple-wavelength anomalous dispersion_phasing.methodLmir phasing by multiple isomorphous replacement_phasing.methodasˆmiras phasing by multiple isomorphous replacement with anomalous scattering_phasing.methodAmr phasing by molecular replacement_phasing.methodtrJsir phasing by single isomorphous replacement_phasing.method†siras phasing by single isomorphous replacement with anomalous scattering_phasing.methodhoY Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure._phasing_isomorphous.detailsrowÎ Iterative threefold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle._phasing_isomorphous.method#peak?_phasing_MAD_set.wavelength_details#remote?_phasing_MAD_set.wavelength_detailss #ascending edge?_phasing_MAD_set.wavelength_detailspl > 4 \s(I)_phasing_MIR.reflns_criterion KAu(CN)2?_phasing_MIR_der.id K2HgI4_anom?_phasing_MIR_der.idu K2HgI4_iso?_phasing_MIR_der.id  > 4 \s(I)_phasing_MIR_der.reflns_criteriaailbinds to His 117?_phasing_MIR_der_site.detailsla+minor site obtained from difference Fourier?_phasing_MIR_der_site.detailsek 'same as site 2 in the K2HgI4 derivative?_phasing_MIR_der_site.detailsredSiemens model x?_phasing_set.detector_specificmpKodak XG?_phasing_set.detector_specificiMAR Research model y?_phasing_set.detector_specific multiwire?_phasing_set.detector_type imaging plate?_phasing_set.detector_typeCCD?_phasing_set.detector_typey film?_phasing_set.detector_typenKAu(CN)2?_phasing_set.idK2HgI4?_phasing_set.ide  &Rigaku RU200?_phasing_set.radiation_source_specifica&Philips fine focus Mo?_phasing_set.radiation_source_specific&NSLS beamline X8C?_phasing_set.radiation_source_specific9 Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1_publ.contact_authorý Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1_publ.contact_author_address haname@host.domain.country?_publ.contact_author_emaileuur5@banjo.bitnet?_publ.contact_author_email 12(34)9477330?_publ.contact_author_faxl_ 12()349477330?_publ.contact_author_faxys: Professor George Ferguson_publ.contact_author_namet 12(34)9477330?_publ.contact_author_phone 12()349477330?_publ.contact_author_phone12(34)9477330x5543?_publ.contact_author_phone -Tex file created by FrameMaker on a Sun 3/280_publ.manuscript_creation Þ Department Institute Street City and postcode COUNTRY_publ_author.address name@host.domain.country?_publ_author.emailu bm@iucr.org?_publ_author.emailut"On leave from U. Western Australia?_publ_author.footnote Also at Department of Biophysics?_publ_author.footnotecoBleary, Percival R.?_publ_author.nametal O'Neil, F.K.?_publ_author.namefeVan den Bossche, G.?_publ_author.namec a Yang, D.-L.?_publ_author.name Simonov, Yu.A?_publ_author.name1?_publ_body.labelal1.1?_publ_body.label2.1.3?_publ_body.labell_ to emphasise very special sites?_publ_manuscript_incl.extra_info! rare material from unusual source?_publ_manuscript_incl.extra_infod_" the limited data is a problem here?_publ_manuscript_incl.extra_infog a new data quantity needed here?_publ_manuscript_incl.extra_info  _atom_site.symmetry_multiplicity?_publ_manuscript_incl.extra_itemom_ _chemical.compound_source?_publ_manuscript_incl.extra_itemom _reflns.d_resolution_high?_publ_manuscript_incl.extra_itemon _crystal.magnetic_permeability?_publ_manuscript_incl.extra_item_&3472Zachariasen coefficient r* = 0.347 E04_refine.ls_extinction_coef€ Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard._refine.ls_extinction_expressionB-C type 2 Gaussian isotropic_refine.ls_extinction_methodmet· Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement._refine.ls_weighting_detailsall?_refine_B_iso.classaprotein?_refine_B_iso.classesolvent?_refine_B_iso.classlsugar-phosphate backbone?_refine_B_iso.classÙ The temperature factors of atoms in the side chain of Arg 92 were held fixed due to unstable behavior in refinement._refine_B_iso.detailsn T Residues 13-17 fit and added to model; substantial rebuilding of loop containing residues 43-48; addition of first atoms to solvent model; ten cycles of Prolsq refinement._refine_hist.details> 3\s_refine_ls_restr.criterion. p_bond_dbond distance_refine_ls_restr.type  "p_angle_dbond angle expressed as a distance_refine_ls_restr.type p_planar_dplanar 1,4 distance_refine_ls_restr.typeve p_xhbond_dX-H bond distance_refine_ls_restr.type &p_xhangle_dX-H bond angle expressed as a distance_refine_ls_restr.typect p_hydrog_dhydrogen distance_refine_ls_restr.type p_special_dspecial distance_refine_ls_restr.typep_planarplanes_refine_ls_restr.typemp_chiralchiral centres_refine_ls_restr.type  !p_singtor_nbdsingle-torsion non-bonded contact_refine_ls_restr.typeu #p_multtor_nbdmultiple-torsion non-bonded contact_refine_ls_restr.type  p_xyhbond_nbdpossible (X...Y) hydrogen bond_refine_ls_restr.type p_xhyhbond_nbdpossible (X-H...Y) hydrogen bond_refine_ls_restr.type  p_special_torspecial torsion angle_refine_ls_restr.type  p_planar_torplanar torsion angle_refine_ls_restr.type p_staggered_torstaggered torsion angle_refine_ls_restr.typesp_orthonormal_tororthonormal torsion angle_refine_ls_restr.typer 0p_mcbond_itmain-chain bond isotropic displacement parameter_refine_ls_restr.type 1p_mcangle_itmain-chain angle isotropic displacement parameter_refine_ls_restr.type 0p_scbond_itside-chain bond isotropic displacement parameter_refine_ls_restr.type 1p_scangle_itside-chain angle isotropic displacement parameter_refine_ls_restr.typeem )p_xhbond_itX-H bond isotropic displacement parameter_refine_ls_restr.type *p_xhangle_itX-H angle isotropic displacement parameter_refine_ls_restr.type  (p_special_itspecial isotropic displacement parameter_refine_ls_restr.type ÷RESTRAIN_Distances < 2.12 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 Angstroms._refine_ls_restr.type #õRESTRAIN_Distances 2.12 < D < 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 Angstroms._refine_ls_restr.typesplûRESTRAIN_Distances > 2.625 The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 Angstroms._refine_ls_restr.typeaiÛRESTRAIN_Peptide Planes The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes._refine_ls_restr.typen÷RESTRAIN_Ring and other planes The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes._refine_ls_restr.typeu(1RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4._refine_ls_restr.type01RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6._refine_ls_restr.types1RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0._refine_ls_restr.typeu1RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2._refine_ls_restr.type 1RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4._refine_ls_restr.type .RESTRAIN_rms diffs for Uiso atoms at dist >2.4._refine_ls_restr.typeall?_refine_occupancy.class protein?_refine_occupancy.classasolvent?_refine_occupancy.class sugar-phosphate backbone?_refine_occupancy.class| The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation._refine_occupancy.detailsont1.0?_refine_occupancy.value 0.41?_refine_occupancy.value‡ Merging and scaling based on only those reflections with I > sig(I)._reflns.data_reduction_detailsconœ Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients._reflns.data_reduction_method In >2sigma(I)_reflns.observed_criterionv The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor._reflns.R_free_details1?_reflns_scale.group_code_a2?_reflns_scale.group_codee,c1?_reflns_scale.group_codegc2?_reflns_scale.group_codedata collection?_software.classificationdata reduction?_software.classificationphasing?_software.classificationmodel building?_software.classificationx refinement?_software.classifications validation?_software.classificationother?_software.classificationanConvex Fortran?_software.compiler_namentgcc?_software.compiler_name_DEC C?_software.compiler_namepli3.1?_software.compiler_version 2.1 alpha?_software.compiler_versionT. Alwyn Jones?_software.contact_authorg Axel Brunger?_software.contact_authorcrybourne@sdsc.edu_software.contact_author_email 1991-10-01?_software.date* = 1990-04-30?_software.date'Uses method of restrained least squares_software.descriptionPDBlib class library_software.dependenciesd.Sun Sparc 10 model 41?_software.hardwareDec Alpha 3000 model 500S?_software.hardwareSilicon Graphics Elan?_software.hardwareCompaq PC 486/66?_software.hardware 6http://rosebud.sdsc.edu/projects/pb/IUCr/software.html?_software.location $ftp://ftp.sdsc.edu/pub/sdsc/biology/?_software.location "Added support for space group F432_software.modsMerlot?_software.namefsiO?_software.nameXengen?_software.namet._X-plor?_software.name Ultrix?_software.os OpenVMS?_software.os DOS?_software.os  Windows 95?_software.osh  Windows NT?_software.os Irix?_software.os  HPUX?_software.ostom DEC Unix?_software.os 3.1?_software.os_version4.2.1?_software.os_versionnsv1.0?_software.version_ibeta?_software.version 3.1-2?_software.version unknown?_software.version  5'-D(*(I)CP*CP*GP*G)-3?_struct.title T4 lysozyme mutant - S32A?_struct.titlei' hen egg white lysozyme at -30 degrees C?_struct.title te) quail egg white lysozyme at 2 atmospheres?_struct.title_Ì The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit._struct_asym.details1?_struct_asym.idefiA?_struct_asym.id_pl2B3?_struct_asym.idÌ The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit._struct_biol.details1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand._struct_biol_gen.detailsc d44th symmetry operation applied_struct_biol_gen.symmetry!7_6457th symm. posn.; +a on x; -b on y_struct_biol_gen.symmetryantibody?_struct_biol_keywords.textmantigen?_struct_biol_keywords.textenzyme?_struct_biol_keywords.texttercytokine?_struct_biol_keywords.textttRNA?_struct_biol_keywords.textnÑ The enzyme has been oriented with the molecular twofold axis aligned with the horizontal axis of the figure._struct_biol_view.detailsesFigure 1?_struct_biol_view.id paunliganded enzyme?_struct_biol_view.ide view down enzyme active site?_struct_biol_view.idauthor judgement?_struct_conf_type.criteriaephi=54-74, psi=30-50?_struct_conf_type.criteriac,disulfide bridge C-S-S-C is highly distorted_struct_conn.detailsdonor?_struct_conn.ptnr1_role thacceptor?_struct_conn.ptnr1_rolenegative?_struct_conn.ptnr1_rolepositive?_struct_conn.ptnr1_rolemetal?_struct_conn.ptnr1_role frmetal coordination?_struct_conn.ptnr1_rolena44th symmetry operation applied_struct_conn.ptnr1_symmetrye !7_6457th symm. posn.; +a on x; -b on y_struct_conn.ptnr1_symmetryidedonor?_struct_conn.ptnr2_role thacceptor?_struct_conn.ptnr2_rolenegative?_struct_conn.ptnr2_rolepositive?_struct_conn.ptnr2_rolemetal?_struct_conn.ptnr2_roleresmetal coordination?_struct_conn.ptnr2_rolee 44th symmetry operation applied_struct_conn.ptnr2_symmetryte!7_6457th symm. posn.; +a on x; -b on y_struct_conn.ptnr2_symmetry th$O to N distance > 2.5 \%A, < 3.2 \%A?_struct_conn_type.criteriasauthors judgement?_struct_conn_type.criteriaserine protease?_struct_keywords.textinhibited complex?_struct_keywords.text.high-resolution refinement?_struct_keywords.text30.0_struct_mon_details.prot_cisd The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation.?_struct_mon_details.RSCC.0?ž The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation.?_struct_mon_details.RSCCd The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation.?_struct_mon_details.RSRž The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation.?_struct_mon_details.RSRs v Part of the phosphodiester backbone not in density._struct_mon_nucl.detailswavery poor density?_struct_mon_prot.detailsã The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model.?_struct_mon_prot.details This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain.?_struct_mon_prot.details- The loop between residues 18 and 23 in this domain interacts with a symmetry-related molecule, and thus deviates significantly from the noncrystallographic threefold._struct_ncs_dom.detailsá The ensemble has a slight translation between domains 1 and 4, but overall it can accurately be described as point group 222_struct_ncs_ens.details3?_struct_ncs_ens.point_group 422?_struct_ncs_ens.point_groups non-proper?_struct_ncs_ens.point_groupmeh The operation is given as a precise threefold rotation, despite the fact the best rms fit between domain 1 and domain 2 yields a rotation of 119.7 degrees and a translation of 0.13 angstroms._struct_ncs_oper.details1ABC?_struct_ref.db_codeABCDEF?_struct_ref.db_code PDB?_struct_ref.db_nameeCSD?_struct_ref.db_namelGenbank?_struct_ref.db_name  jelly-roll?_struct_sheet.type Rossmann fold?_struct_sheet.type beta barrel?_struct_sheet.typect1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand._struct_site_gen.detailsmol44th symmetry operation applied_struct_site_gen.symmetry!7_6457th symm. posn.; +a on x; -b on y_struct_site_gen.symmetry1 active site?_struct_site_keywords.textymbinding pocket?_struct_site_keywords.textactCa coordination?_struct_site_keywords.textgeÚ The active site has been oriented with the specificity pocket on the right and the active site machinery on the left._struct_site_view.detailsnFigure 1?_struct_site_view.idconunliganded enzyme?_struct_site_view.id1_view down enzyme active site?_struct_site_view.id -P 2ac 2n?_symmetry.space_group_name_Hall-R 3 2"?_symmetry.space_group_name_HalltP 61 2 2 (0 0 -1)?_symmetry.space_group_name_Hall_co P 1 21/m 1?_symmetry.space_group_name_H-Mnr2P 2/n 2/n 2/n (origin at -1)?_symmetry.space_group_name_H-MaR -3 2/m?_symmetry.space_group_name_H-Mt -y+x,-y,1/3+z_symmetry_equiv.pos_as_xyzp(!International Tables Vol. IV Table 2.3.1_atom_type.scat_dispersion_source4th&[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)_chemical.optical_rotationÛ diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1)?_chemical.properties_biological antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457)?_chemical.properties_biologicalc; weakly potent lipoxygenase nonredox inhibitor?_chemical.properties_biological f no influenza A virus sialidase inhibitory and plaque reduction activities?_chemical.properties_biological : low toxicity against Drosophila melanogaster?_chemical.properties_biologicalul air-sensitive?_chemical.properties_physical moisture-sensitive?_chemical.properties_physical hygroscopic?_chemical.properties_physical  deliquescent?_chemical.properties_physical oxygen-sensitive?_chemical.properties_physical photo-sensitive?_chemical.properties_physicalils pyrophoric?_chemical.properties_physical semiconductor?_chemical.properties_physical  ferromagnetic at low temperature?_chemical.properties_physical paramagnetic and thermochromic?_chemical.properties_physical#350_chemical.temperature_decompositionro&350_chemical.temperature_decomposition_gt &350_chemical.temperature_decomposition_ltwit!350_chemical.temperature_sublimation$350_chemical.temperature_sublimation_gt $350_chemical.temperature_sublimation_ltuLEKKUH_citation.database_id_CSDs1?_diffrn_reflns_class.code m1?_diffrn_reflns_class.codes2?_diffrn_reflns_class.code m=1 first order satellites?_diffrn_reflns_class.descriptione" H0L0 common projection reflections?_diffrn_reflns_class.description_1.5_diffrn_source.take-off_angleÆ2.5 lower limit for the density (only the range within which the density lies was given in the original paper)_exptl_crystal.density_meas_gt 1.0specimen floats in water_exptl_crystal.density_meas_lt Æ5.0 upper limit for the density (only the range within which the density lies was given in the original paper)_exptl_crystal.density_meas_lts#300 The density was measured at some unspecified temperature below room temperature._exptl_crystal.density_meas_temp_lt 2985_publ_author.id_iucr1?_refine_ls_class.codecm1?_refine_ls_class.codes2?_refine_ls_class.codeI>2u(I)_reflns.threshold_expression 1?_reflns_class.codem1?_reflns_class.code s2?_reflns_class.coded sm=1 first order satellites?_reflns_class.description"H0L0 common projection reflections?_reflns_class.description P 2c -2acequivalent to Pca21_space_group.name_Hallca -I 4bd 2ab 3equivalent to Ia3d_space_group.name_Hallò% loop_ _space_group.name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m'three examples for space group No. 63_space_group.name_H-M_alt † x,1/2-y,1/2+z glide reflection through the plane (x,1/4,z), with glide vector 1/2 c_space_group_symop.operation_xyz casedetailnameot index_0tV9wa item_linkedš$_geom_angle.atom_site_auth_asym_id_1_atom_site.auth_asym_id $_geom_angle.atom_site_auth_asym_id_2_atom_site.auth_asym_id $_geom_angle.atom_site_auth_asym_id_3_atom_site.auth_asym_id #_geom_bond.atom_site_auth_asym_id_1_atom_site.auth_asym_idn_#_geom_bond.atom_site_auth_asym_id_2_atom_site.auth_asym_iddu&_geom_contact.atom_site_auth_asym_id_1_atom_site.auth_asym_idhib&_geom_contact.atom_site_auth_asym_id_2_atom_site.auth_asym_iddar$_geom_hbond.atom_site_auth_asym_id_A_atom_site.auth_asym_idr$_geom_hbond.atom_site_auth_asym_id_D_atom_site.auth_asym_ide$_geom_hbond.atom_site_auth_asym_id_H_atom_site.auth_asym_id &_geom_torsion.atom_site_auth_asym_id_1_atom_site.auth_asym_id &_geom_torsion.atom_site_auth_asym_id_2_atom_site.auth_asym_id &_geom_torsion.atom_site_auth_asym_id_3_atom_site.auth_asym_id&_geom_torsion.atom_site_auth_asym_id_4_atom_site.auth_asym_idn b_struct_conf.beg_auth_asym_id_atom_site.auth_asym_id_struct_conf.end_auth_asym_id_atom_site.auth_asym_id_struct_conn.ptnr1_auth_asym_id_atom_site.auth_asym_id_s_struct_conn.ptnr2_auth_asym_id_atom_site.auth_asym_idin_struct_mon_nucl.auth_asym_id_atom_site.auth_asym_id_struct_mon_prot.auth_asym_id_atom_site.auth_asym_id!_struct_mon_prot_cis.auth_asym_id_atom_site.auth_asym_id$_struct_ncs_dom_lim.beg_auth_asym_id_atom_site.auth_asym_idf$_struct_ncs_dom_lim.end_auth_asym_id_atom_site.auth_asym_id $_struct_sheet_range.beg_auth_asym_id_atom_site.auth_asym_id $_struct_sheet_range.end_auth_asym_id_atom_site.auth_asym_idC_struct_site_gen.auth_asym_id_atom_site.auth_asym_id$_geom_angle.atom_site_auth_atom_id_1_atom_site.auth_atom_id.$_geom_angle.atom_site_auth_atom_id_2_atom_site.auth_atom_idl$_geom_angle.atom_site_auth_atom_id_3_atom_site.auth_atom_id.#_geom_bond.atom_site_auth_atom_id_1_atom_site.auth_atom_id #_geom_bond.atom_site_auth_atom_id_2_atom_site.auth_atom_id &_geom_contact.atom_site_auth_atom_id_1_atom_site.auth_atom_idrat&_geom_contact.atom_site_auth_atom_id_2_atom_site.auth_atom_idess$_geom_hbond.atom_site_auth_atom_id_A_atom_site.auth_atom_id $_geom_hbond.atom_site_auth_atom_id_D_atom_site.auth_atom_id $_geom_hbond.atom_site_auth_atom_id_H_atom_site.auth_atom_ida&_geom_torsion.atom_site_auth_atom_id_1_atom_site.auth_atom_idct_&_geom_torsion.atom_site_auth_atom_id_2_atom_site.auth_atom_idtex&_geom_torsion.atom_site_auth_atom_id_3_atom_site.auth_atom_id&_geom_torsion.atom_site_auth_atom_id_4_atom_site.auth_atom_idth _struct_conn.ptnr1_auth_atom_id_atom_site.auth_atom_idgh_struct_conn.ptnr2_auth_atom_id_atom_site.auth_atom_idon,_struct_sheet_hbond.range_1_beg_auth_atom_id_atom_site.auth_atom_idi,_struct_sheet_hbond.range_1_end_auth_atom_id_atom_site.auth_atom_idw,_struct_sheet_hbond.range_2_beg_auth_atom_id_atom_site.auth_atom_ide,_struct_sheet_hbond.range_2_end_auth_atom_id_atom_site.auth_atom_idH_struct_site_gen.auth_atom_id_atom_site.auth_atom_id$_geom_angle.atom_site_auth_comp_id_1_atom_site.auth_comp_id$_geom_angle.atom_site_auth_comp_id_2_atom_site.auth_comp_ida$_geom_angle.atom_site_auth_comp_id_3_atom_site.auth_comp_id#_geom_bond.atom_site_auth_comp_id_1_atom_site.auth_comp_idTa#_geom_bond.atom_site_auth_comp_id_2_atom_site.auth_comp_id&_geom_contact.atom_site_auth_comp_id_1_atom_site.auth_comp_id&_geom_contact.atom_site_auth_comp_id_2_atom_site.auth_comp_id $_geom_hbond.atom_site_auth_comp_id_A_atom_site.auth_comp_id $_geom_hbond.atom_site_auth_comp_id_D_atom_site.auth_comp_id $_geom_hbond.atom_site_auth_comp_id_H_atom_site.auth_comp_idn&_geom_torsion.atom_site_auth_comp_id_1_atom_site.auth_comp_idt n&_geom_torsion.atom_site_auth_comp_id_2_atom_site.auth_comp_id3),&_geom_torsion.atom_site_auth_comp_id_3_atom_site.auth_comp_ides &_geom_torsion.atom_site_auth_comp_id_4_atom_site.auth_comp_id_struct_conf.beg_auth_comp_id_atom_site.auth_comp_id_struct_conf.end_auth_comp_id_atom_site.auth_comp_id_struct_conn.ptnr1_auth_comp_id_atom_site.auth_comp_idct_struct_conn.ptnr2_auth_comp_id_atom_site.auth_comp_id _struct_mon_nucl.auth_comp_id_atom_site.auth_comp_id_struct_mon_prot.auth_comp_id_atom_site.auth_comp_id!_struct_mon_prot_cis.auth_comp_id_atom_site.auth_comp_id$_struct_ncs_dom_lim.beg_auth_comp_id_atom_site.auth_comp_ida$_struct_ncs_dom_lim.end_auth_comp_id_atom_site.auth_comp_id$_struct_sheet_range.beg_auth_comp_id_atom_site.auth_comp_id$_struct_sheet_range.end_auth_comp_id_atom_site.auth_comp_idr_struct_site_gen.auth_comp_id_atom_site.auth_comp_id#_geom_angle.atom_site_auth_seq_id_1_atom_site.auth_seq_idera#_geom_angle.atom_site_auth_seq_id_2_atom_site.auth_seq_idthe#_geom_angle.atom_site_auth_seq_id_3_atom_site.auth_seq_idtem"_geom_bond.atom_site_auth_seq_id_1_atom_site.auth_seq_id"_geom_bond.atom_site_auth_seq_id_2_atom_site.auth_seq_id%_geom_contact.atom_site_auth_seq_id_1_atom_site.auth_seq_id%_geom_contact.atom_site_auth_seq_id_2_atom_site.auth_seq_idl#_geom_hbond.atom_site_auth_seq_id_A_atom_site.auth_seq_idid_#_geom_hbond.atom_site_auth_seq_id_D_atom_site.auth_seq_idiff#_geom_hbond.atom_site_auth_seq_id_H_atom_site.auth_seq_id%_geom_torsion.atom_site_auth_seq_id_1_atom_site.auth_seq_id%_geom_torsion.atom_site_auth_seq_id_2_atom_site.auth_seq_idc%_geom_torsion.atom_site_auth_seq_id_3_atom_site.auth_seq_id%_geom_torsion.atom_site_auth_seq_id_4_atom_site.auth_seq_idr_struct_conf.beg_auth_seq_id_atom_site.auth_seq_idie_struct_conf.end_auth_seq_id_atom_site.auth_seq_ider_struct_conn.ptnr1_auth_seq_id_atom_site.auth_seq_id_struct_conn.ptnr2_auth_seq_id_atom_site.auth_seq_id_struct_mon_nucl.auth_seq_id_atom_site.auth_seq_id t_struct_mon_prot.auth_seq_id_atom_site.auth_seq_idty _struct_mon_prot_cis.auth_seq_id_atom_site.auth_seq_ider#_struct_ncs_dom_lim.beg_auth_seq_id_atom_site.auth_seq_id #_struct_ncs_dom_lim.end_auth_seq_id_atom_site.auth_seq_id +_struct_sheet_hbond.range_1_beg_auth_seq_id_atom_site.auth_seq_id_te+_struct_sheet_hbond.range_1_end_auth_seq_id_atom_site.auth_seq_idcla+_struct_sheet_hbond.range_2_beg_auth_seq_id_atom_site.auth_seq_id_cl+_struct_sheet_hbond.range_2_end_auth_seq_id_atom_site.auth_seq_id?_r#_struct_sheet_range.beg_auth_seq_id_atom_site.auth_seq_id#_struct_sheet_range.end_auth_seq_id_atom_site.auth_seq_idefl_struct_site_gen.auth_seq_id_atom_site.auth_seq_idle _atom_site_anisotrop.id_atom_site.id _geom_angle.atom_site_id_1_atom_site.ida _geom_angle.atom_site_id_2_atom_site.ide _geom_angle.atom_site_id_3_atom_site.id  _geom_bond.atom_site_id_1_atom_site.id  _geom_bond.atom_site_id_2_atom_site.id  _geom_contact.atom_site_id_1_atom_site.id  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_geom_torsion.atom_site_id_4_atom_site.id9wa_atom_site.label_alt_id_atom_sites_alt.idtom_atom_sites_alt_gen.alt_id_atom_sites_alt.id$_geom_angle.atom_site_label_alt_id_1_atom_site.label_alt_id$_geom_angle.atom_site_label_alt_id_2_atom_site.label_alt_id$_geom_angle.atom_site_label_alt_id_3_atom_site.label_alt_id#_geom_bond.atom_site_label_alt_id_1_atom_site.label_alt_id#_geom_bond.atom_site_label_alt_id_2_atom_site.label_alt_id&_geom_contact.atom_site_label_alt_id_1_atom_site.label_alt_id&_geom_contact.atom_site_label_alt_id_2_atom_site.label_alt_id$_geom_hbond.atom_site_label_alt_id_A_atom_site.label_alt_id$_geom_hbond.atom_site_label_alt_id_D_atom_site.label_alt_id$_geom_hbond.atom_site_label_alt_id_H_atom_site.label_alt_id&_geom_torsion.atom_site_label_alt_id_1_atom_site.label_alt_id&_geom_torsion.atom_site_label_alt_id_2_atom_site.label_alt_id&_geom_torsion.atom_site_label_alt_id_3_atom_site.label_alt_id&_geom_torsion.atom_site_label_alt_id_4_atom_site.label_alt_idct__struct_conn.ptnr1_label_alt_id_atom_site.label_alt_idnn_struct_conn.ptnr2_label_alt_id_atom_site.label_alt_idnn_struct_mon_nucl.label_alt_id_atom_site.label_alt_id_struct_mon_prot.label_alt_id_atom_site.label_alt_id!_struct_mon_prot_cis.label_alt_id_atom_site.label_alt_id$_struct_ncs_dom_lim.beg_label_alt_id_atom_site.label_alt_id_$_struct_ncs_dom_lim.end_label_alt_id_atom_site.label_alt_id__struct_site_gen.label_alt_id_atom_site.label_alt_id_atom_sites_alt_gen.ens_id_atom_sites_alt_ens.id_atom_site.footnote_id_atom_sites_footnote.idsym_atom_site.type_symbol_atom_type.symbols _atom_site_anisotrop.type_symbol_atom_type.symbold_1_chemical_conn_atom.type_symbol_atom_type.symbol_chem_comp_atom.type_symbol_atom_type.symbol&_phasing_MIR_der_site.atom_type_symbol_atom_type.symbolo _atom_site.label_comp_id_chem_comp.idom_" _chem_comp.mon_nstd_parent_comp_id_chem_comp.idt _chem_comp_atom.comp_id_chem_comp.id _chem_comp_chir.comp_id_chem_comp.id _chem_comp_chir_atom.comp_id_chem_comp.idite _chem_comp_plane.comp_id_chem_comp.id_au _chem_comp_plane_atom.comp_id_chem_comp.idhb _entity_poly_seq.mon_id_chem_comp.id_chem_comp_angle.comp_id_chem_comp_atom.comp_idi_chem_comp_bond.comp_id_chem_comp_atom.comp_idto_chem_comp_tor.comp_id_chem_comp_atom.comp_id.at_chem_comp_tor_value.comp_id_chem_comp_atom.comp_ido%_geom_angle.atom_site_label_comp_id_1_atom_site.label_comp_idgeo%_geom_angle.atom_site_label_comp_id_2_atom_site.label_comp_idstr%_geom_angle.atom_site_label_comp_id_3_atom_site.label_comp_idonn$_geom_bond.atom_site_label_comp_id_1_atom_site.label_comp_id$_geom_bond.atom_site_label_comp_id_2_atom_site.label_comp_id'_geom_contact.atom_site_label_comp_id_1_atom_site.label_comp_idr'_geom_contact.atom_site_label_comp_id_2_atom_site.label_comp_id%_geom_hbond.atom_site_label_comp_id_A_atom_site.label_comp_id%_geom_hbond.atom_site_label_comp_id_D_atom_site.label_comp_id_an%_geom_hbond.atom_site_label_comp_id_H_atom_site.label_comp_idle.'_geom_torsion.atom_site_label_comp_id_1_atom_site.label_comp_idm'_geom_torsion.atom_site_label_comp_id_2_atom_site.label_comp_ide'_geom_torsion.atom_site_label_comp_id_3_atom_site.label_comp_idt'_geom_torsion.atom_site_label_comp_id_4_atom_site.label_comp_idh_struct_conf.beg_label_comp_id_atom_site.label_comp_id_s_struct_conf.end_label_comp_id_atom_site.label_comp_idd. _struct_conn.ptnr1_label_comp_id_atom_site.label_comp_id _struct_conn.ptnr2_label_comp_id_atom_site.label_comp_id_struct_mon_nucl.label_comp_id_atom_site.label_comp_id_struct_mon_prot.label_comp_id_atom_site.label_comp_id"_struct_mon_prot_cis.label_comp_id_atom_site.label_comp_id),%_struct_ncs_dom_lim.beg_label_comp_id_atom_site.label_comp_ides %_struct_ncs_dom_lim.end_label_comp_id_atom_site.label_comp_id _struct_ref_seq_dif.db_mon_id_chem_comp.idth _struct_ref_seq_dif.mon_id_chem_comp.idt%_struct_sheet_range.beg_label_comp_id_atom_site.label_comp_id.au%_struct_sheet_range.end_label_comp_id_atom_site.label_comp_idmp__struct_site_gen.label_comp_id_atom_site.label_comp_idid_chem_comp_link.type_comp_1_chem_comp.typeth_chem_comp_link.type_comp_2_chem_comp.typeat_atom_site.label_atom_id_chem_comp_atom.atom_idh_chem_comp_angle.atom_id_1_chem_comp_atom.atom_idim._chem_comp_angle.atom_id_2_chem_comp_atom.atom_idhee_chem_comp_angle.atom_id_3_chem_comp_atom.atom_idstr_chem_comp_bond.atom_id_1_chem_comp_atom.atom_id_chem_comp_bond.atom_id_2_chem_comp_atom.atom_id_chem_comp_chir.atom_id_chem_comp_atom.atom_idau_chem_comp_chir_atom.atom_id_chem_comp_atom.atom_idm_chem_comp_plane_atom.atom_id_chem_comp_atom.atom_id_chem_comp_tor.atom_id_1_chem_comp_atom.atom_ide_chem_comp_tor.atom_id_2_chem_comp_atom.atom_ida_chem_comp_tor.atom_id_3_chem_comp_atom.atom_ido_chem_comp_tor.atom_id_4_chem_comp_atom.atom_id%_geom_angle.atom_site_label_atom_id_1_atom_site.label_atom_id%_geom_angle.atom_site_label_atom_id_2_atom_site.label_atom_id%_geom_angle.atom_site_label_atom_id_3_atom_site.label_atom_idgeo$_geom_bond.atom_site_label_atom_id_1_atom_site.label_atom_id$_geom_bond.atom_site_label_atom_id_2_atom_site.label_atom_id'_geom_contact.atom_site_label_atom_id_1_atom_site.label_atom_ido'_geom_contact.atom_site_label_atom_id_2_atom_site.label_atom_ido%_geom_hbond.atom_site_label_atom_id_A_atom_site.label_atom_idbeg%_geom_hbond.atom_site_label_atom_id_D_atom_site.label_atom_id_id%_geom_hbond.atom_site_label_atom_id_H_atom_site.label_atom_idite'_geom_torsion.atom_site_label_atom_id_1_atom_site.label_atom_idd'_geom_torsion.atom_site_label_atom_id_2_atom_site.label_atom_id'_geom_torsion.atom_site_label_atom_id_3_atom_site.label_atom_id_'_geom_torsion.atom_site_label_atom_id_4_atom_site.label_atom_id. _struct_conn.ptnr1_label_atom_id_atom_site.label_atom_id _struct_conn.ptnr2_label_atom_id_atom_site.label_atom_id-_struct_sheet_hbond.range_1_beg_label_atom_id_atom_site.label_atom_id_hb-_struct_sheet_hbond.range_1_end_label_atom_id_atom_site.label_atom_idnd.-_struct_sheet_hbond.range_2_beg_label_atom_id_atom_site.label_atom_idang-_struct_sheet_hbond.range_2_end_label_atom_id_atom_site.label_atom_iduth_struct_site_gen.label_atom_id_atom_site.label_atom_idd__chem_comp_chir_atom.chir_id_chem_comp_chir.idte_chem_comp_plane_atom.plane_id_chem_comp_plane.ide_a_chem_comp_tor_value.tor_id_chem_comp_tor.id _chem_link_angle.link_id_chem_link.idsit _chem_link_bond.link_id_chem_link.id _chem_link_chir.link_id_chem_link.id _chem_link_plane.link_id_chem_link.idd.a _chem_link_tor.link_id_chem_link.ido _chem_comp_link.link_id_chem_link.id _entity_link.link_id_chem_link.id_chem_link_chir_atom.chir_id_chem_link_chir.id_chem_link_plane_atom.plane_id_chem_link_plane.idnd._chem_link_tor_value.tor_id_chem_link_tor.id_atom_site.chemical_conn_number_chemical_conn_atom.numberato_chemical_conn_bond.atom_1_chemical_conn_atom.number_chemical_conn_bond.atom_2_chemical_conn_atom.number _citation_author.citation_id_citation.id _citation_editor.citation_id_citation.id _software.citation_id_citation.idlt_ _database_PDB_rev_record.rev_num_database_PDB_rev.numel_ _diffrn_detector.diffrn_id_diffrn.id _diffrn_measurement.diffrn_id_diffrn.idt _diffrn_orient_matrix.diffrn_id_diffrn.idtom _diffrn_orient_refln.diffrn_id_diffrn.id _diffrn_radiation.diffrn_id_diffrn.id _diffrn_refln.diffrn_id_diffrn.idite _diffrn_reflns.diffrn_id_diffrn.id_s _diffrn_source.diffrn_id_diffrn.id _diffrn_standard_refln.diffrn_id_diffrn.id.l _diffrn_standards.diffrn_id_diffrn.idel__diffrn_refln.attenuator_code_diffrn_attenuator.code_diffrn_radiation.wavelength_id_diffrn_radiation_wavelength.ide__diffrn_refln.wavelength_id_diffrn_radiation_wavelength.id_s_refln.wavelength_id_diffrn_radiation_wavelength.ido_diffrn_refln.scale_group_code_diffrn_scale_group.code_diffrn_refln.standard_code_diffrn_standard_refln.code _atom_site.label_entity_id_entity.id _entity_keywords.entity_id_entity.id _entity_link.entity_id_1_entity.id _entity_link.entity_id_2_entity.idal _entity_name_com.entity_id_entity.id _entity_name_sys.entity_id_entity.id _entity_poly.entity_id_entity.id_entity_poly_seq.entity_id_entity_poly.entity_id _entity_src_gen.entity_id_entity.ide _entity_src_nat.entity_id_entity.idr _struct_asym.entity_id_entity.id _struct_ref.entity_id_entity.ida_atom_site.label_seq_id_entity_poly_seq.numa_entity_link.entity_seq_num_1_entity_poly_seq.numom__entity_link.entity_seq_num_2_entity_poly_seq.num_ty$_geom_angle.atom_site_label_seq_id_1_atom_site.label_seq_idl$_geom_angle.atom_site_label_seq_id_2_atom_site.label_seq_ida$_geom_angle.atom_site_label_seq_id_3_atom_site.label_seq_idi#_geom_bond.atom_site_label_seq_id_1_atom_site.label_seq_id_c#_geom_bond.atom_site_label_seq_id_2_atom_site.label_seq_id&_geom_contact.atom_site_label_seq_id_1_atom_site.label_seq_idtom&_geom_contact.atom_site_label_seq_id_2_atom_site.label_seq_id_au$_geom_hbond.atom_site_label_seq_id_A_atom_site.label_seq_idt$_geom_hbond.atom_site_label_seq_id_D_atom_site.label_seq_ide$_geom_hbond.atom_site_label_seq_id_H_atom_site.label_seq_idc&_geom_torsion.atom_site_label_seq_id_1_atom_site.label_seq_id&_geom_torsion.atom_site_label_seq_id_2_atom_site.label_seq_id_an&_geom_torsion.atom_site_label_seq_id_3_atom_site.label_seq_id_an&_geom_torsion.atom_site_label_seq_id_4_atom_site.label_seq_id_an_struct_conf.beg_label_seq_id_atom_site.label_seq_id_struct_conf.end_label_seq_id_atom_site.label_seq_id_struct_conn.ptnr1_label_seq_id_atom_site.label_seq_idom_struct_conn.ptnr2_label_seq_id_atom_site.label_seq_idla_struct_mon_nucl.label_seq_id_atom_site.label_seq_id_struct_mon_prot.label_seq_id_atom_site.label_seq_id!_struct_mon_prot_cis.label_seq_id_atom_site.label_seq_id$_struct_ncs_dom_lim.beg_label_seq_id_atom_site.label_seq_idm$_struct_ncs_dom_lim.end_label_seq_id_atom_site.label_seq_ido_struct_ref_seq.seq_align_beg_entity_poly_seq.num_struct_ref_seq.seq_align_end_entity_poly_seq.numide_struct_ref_seq_dif.seq_num_entity_poly_seq.numt,_struct_sheet_hbond.range_1_beg_label_seq_id_atom_site.label_seq_ida,_struct_sheet_hbond.range_1_end_label_seq_id_atom_site.label_seq_ids,_struct_sheet_hbond.range_2_beg_label_seq_id_atom_site.label_seq_id,_struct_sheet_hbond.range_2_end_label_seq_id_atom_site.label_seq_idn$_struct_sheet_range.beg_label_seq_id_atom_site.label_seq_idl$_struct_sheet_range.end_label_seq_id_atom_site.label_seq_idb_struct_site_gen.label_seq_id_atom_site.label_seq_id _atom_sites.entry_id_entry.idd), _cell.entry_id_entry.id_ _cell_measurement.entry_id_entry.id _chemical.entry_id_entry.idi _chemical_formula.entry_id_entry.id_ _computing.entry_id_entry.id _database.entry_id_entry.id_ _database_PDB_matrix.entry_id_entry.idco _entry_link.entry_id_entry.id _exptl.entry_id_entry.id _geom.entry_id_entry.id _journal.entry_id_entry.idm_ _phasing_averaging.entry_id_entry.id _phasing_isomorphous.entry_id_entry.id_l _phasing_MAD.entry_id_entry.id _phasing_MIR.entry_id_entry.idom _publ.entry_id_entry.ido _publ_manuscript_incl.entry_id_entry.ido _refine.entry_id_entry.idm_i _refine_analyze.entry_id_entry.idem_ _reflns.entry_id_entry.id_co _struct.entry_id_entry.id_id _struct_keywords.entry_id_entry.idp_ _struct_mon_details.entry_id_entry.idhem _symmetry.entry_id_entry.ido_diffrn.crystal_id_exptl_crystal.id_exptl_crystal_grow.crystal_id_exptl_crystal.idd_exptl_crystal_face.crystal_id_exptl_crystal.ide#_exptl_crystal_grow_comp.crystal_id_exptl_crystal.id_refln.crystal_id_exptl_crystal.idm._phasing_MAD_set.clust_id_phasing_MAD_clust.idm._phasing_MAD_ratio.clust_id_phasing_MAD_clust.id_phasing_MAD_clust.expt_id_phasing_MAD_expt.idla_phasing_MAD_set.expt_id_phasing_MAD_expt.id_phasing_MAD_ratio.expt_id_phasing_MAD_expt.ideo_phasing_MAD_ratio.wavelength_1_phasing_MAD_set.wavelengthid_phasing_MAD_ratio.wavelength_2_phasing_MAD_set.wavelengthid_phasing_MIR_der_refln.der_id_phasing_MIR_der.id_phasing_MIR_der_shell.der_id_phasing_MIR_der.id_phasing_MIR_der_site.der_id_phasing_MIR_der.idm_phasing_set_refln.set_id_phasing_set.id_phasing_MAD_set.set_id_phasing_set.id_s_phasing_MIR_der.der_set_id_phasing_set.idla_phasing_MIR_der.native_set_id_phasing_set.id_to_phasing_MIR_der_refln.set_id_phasing_set.id_refine_ls_restr_type.type_refine_ls_restr.typet_refln.scale_group_code_reflns_scale.group_codet_atom_site.label_asym_id_struct_asym.ido_struct_biol_gen.asym_id_struct_asym.idm%_geom_angle.atom_site_label_asym_id_1_atom_site.label_asym_id%_geom_angle.atom_site_label_asym_id_2_atom_site.label_asym_id%_geom_angle.atom_site_label_asym_id_3_atom_site.label_asym_id$_geom_bond.atom_site_label_asym_id_1_atom_site.label_asym_id$_geom_bond.atom_site_label_asym_id_2_atom_site.label_asym_id'_geom_contact.atom_site_label_asym_id_1_atom_site.label_asym_idi'_geom_contact.atom_site_label_asym_id_2_atom_site.label_asym_id_%_geom_hbond.atom_site_label_asym_id_A_atom_site.label_asym_idir.%_geom_hbond.atom_site_label_asym_id_D_atom_site.label_asym_id%_geom_hbond.atom_site_label_asym_id_H_atom_site.label_asym_idgle'_geom_torsion.atom_site_label_asym_id_1_atom_site.label_asym_id'_geom_torsion.atom_site_label_asym_id_2_atom_site.label_asym_idn'_geom_torsion.atom_site_label_asym_id_3_atom_site.label_asym_id'_geom_torsion.atom_site_label_asym_id_4_atom_site.label_asym_ide_struct_conf.beg_label_asym_id_atom_site.label_asym_idr._struct_conf.end_label_asym_id_atom_site.label_asym_idd. _struct_conn.ptnr1_label_asym_id_atom_site.label_asym_id _struct_conn.ptnr2_label_asym_id_atom_site.label_asym_id_struct_mon_nucl.label_asym_id_atom_site.label_asym_id_struct_mon_prot.label_asym_id_atom_site.label_asym_idit"_struct_mon_prot_cis.label_asym_id_atom_site.label_asym_idio%_struct_ncs_dom_lim.beg_label_asym_id_atom_site.label_asym_id%_struct_ncs_dom_lim.end_label_asym_id_atom_site.label_asym_idrn_%_struct_sheet_range.beg_label_asym_id_atom_site.label_asym_idfrn%_struct_sheet_range.end_label_asym_id_atom_site.label_asym_iddif_struct_site_gen.label_asym_id_atom_site.label_asym_iddi_struct_biol_gen.biol_id_struct_biol.idn_struct_biol_keywords.biol_id_struct_biol.id_struct_biol_view.biol_id_struct_biol.id_struct_ref.biol_id_struct_biol.idid_struct_conf.conf_type_id_struct_conf_type.idn.i_struct_conn.conn_type_id_struct_conn_type.idnua_struct_ncs_dom_lim.dom_id_struct_ncs_dom.id_struct_ncs_ens_gen.dom_id_1_struct_ncs_dom.idle_struct_ncs_ens_gen.dom_id_2_struct_ncs_dom.id.w_struct_ncs_ens_gen.ens_id_struct_ncs_ens.id_struct_ncs_ens_gen.oper_id_struct_ncs_oper.id_struct_ref_seq.ref_id_struct_ref.id_struct_ref_seq_dif.align_id_struct_ref_seq.align_id_struct_sheet_hbond.sheet_id_struct_sheet.id_struct_sheet_order.sheet_id_struct_sheet.id_struct_sheet_range.sheet_id_struct_sheet.id_struct_sheet_topology.sheet_id_struct_sheet.id__struct_sheet_hbond.range_id_1_struct_sheet_range.id_struct_sheet_hbond.range_id_2_struct_sheet_range.id_struct_sheet_order.range_id_1_struct_sheet_range.id_struct_sheet_order.range_id_2_struct_sheet_range.id!_struct_sheet_topology.range_id_1_struct_sheet_range.idl!_struct_sheet_topology.range_id_2_struct_sheet_range.id__struct_site_gen.site_id_struct_site.idk_struct_site_keywords.site_id_struct_site.id_struct_site_view.site_id_struct_site.id child_nameparent_nameeq_elindex_0index_1e.V9elitem_enumeration-)ddetermined from experimental measurements_atom_site.calc_flagte"calccalculated from molecular geometry_atom_site.calc_flage_cabbreviation for "calc"_atom_site.calc_flag'dumdummy site with meaningless coordinates_atom_site.calc_flagd.ATOM?_atom_site.group_PDBseqHETATM?_atom_site.group_PDB_ Uanianisotropic Uij_atom_site.thermal_displace_typea Uisoisotropic U_atom_site.thermal_displace_typet Uovloverall U_atom_site.thermal_displace_typegeo Umpemultipole expansion U_atom_site.thermal_displace_typegeo Banianisotropic Bij_atom_site.thermal_displace_type Bisoisotropic B_atom_site.thermal_displace_typei Bovloverall B_atom_site.thermal_displace_type_sedifmapdifference Fourier map_atom_sites.solution_primaryvecmapreal-space vector search_atom_sites.solution_primaryheavyheavy-atom method_atom_sites.solution_primary"directstructure-invariant direct methods_atom_sites.solution_primary geominferred from neighbouring sites_atom_sites.solution_primarydisperanomalous-dispersion techniques_atom_sites.solution_primarybelisomorisomorphous structure methods_atom_sites.solution_primaryodifmapdifference Fourier map_atom_sites.solution_secondaryvecmapreal-space vector search_atom_sites.solution_secondaryheavyheavy-atom method_atom_sites.solution_secondary"directstructure-invariant direct methods_atom_sites.solution_secondary1_ geominferred from neighbouring sites_atom_sites.solution_secondaryg_disperanomalous-dispersion techniques_atom_sites.solution_secondaryeisomorisomorphous structure methods_atom_sites.solution_secondaryatodifmapdifference Fourier map_atom_sites.solution_hydrogenssivecmapreal-space vector search_atom_sites.solution_hydrogensheavyheavy-atom method_atom_sites.solution_hydrogens"directstructure-invariant direct methods_atom_sites.solution_hydrogensen geominferred from neighbouring sites_atom_sites.solution_hydrogenstidisperanomalous-dispersion techniques_atom_sites.solution_hydrogensDisomorisomorphous structure methods_atom_sites.solution_hydrogensnothe monomer is nonstandard_chem_comp.mon_nstd_flagnabbreviation for "no"_chem_comp.mon_nstd_flag.eyesthe monomer is standard_chem_comp.mon_nstd_flag_lyabbreviation for "yes"_chem_comp.mon_nstd_flaggD-peptide linking?_chem_comp.typed_eL-peptide linking?_chem_comp.typed_eD-peptide NH3 amino terminus?_chem_comp.typeL-peptide NH3 amino terminus?_chem_comp.typeD-peptide COOH carboxy terminus?_chem_comp.typeL-peptide COOH carboxy terminus?_chem_comp.type_ DNA linking?_chem_comp.typem RNA linking?_chem_comp.type.DNA OH 5 prime terminus?_chem_comp.typegRNA OH 5 prime terminus?_chem_comp.typetDNA OH 3 prime terminus?_chem_comp.typecRNA OH 3 prime terminus?_chem_comp.type D-saccharide 1,4 and 1,4 linking?_chem_comp.type L-saccharide 1,4 and 1,4 linking?_chem_comp.type D-saccharide 1,4 and 1,6 linking?_chem_comp.type L-saccharide 1,4 and 1,6 linking?_chem_comp.type L-saccharide?_chem_comp.type D-saccharide?_chem_comp.type saccharide?_chem_comp.typeD_ non-polymer?_chem_comp.typetother?_chem_comp.typeengmainmain chain of an amino acid_chem_comp_atom.substruct_codephasideside chain of an amino acid_chem_comp_atom.substruct_code.debasebase of a nucleic acid_chem_comp_atom.substruct_codephosphosphate of a nucleic acid_chem_comp_atom.substruct_codeMIRsugarsugar of a nucleic acid_chem_comp_atom.substruct_code_p nonenot appropriate for this monomer_chem_comp_atom.substruct_code singsingle bond_chem_comp_bond.value_order doubdouble bond_chem_comp_bond.value_order triptriple bond_chem_comp_bond.value_ordert_quadquadruple bond_chem_comp_bond.value_ordersit aromaromatic bond_chem_comp_bond.value_orderpolypolymeric bond_chem_comp_bond.value_orderdelodelocalized double bond_chem_comp_bond.value_orderpipi bond_chem_comp_bond.value_orderRabsolute configuration R_chem_comp_chir.atom_configSabsolute configuration S_chem_comp_chir.atom_configsignmatch magnitude and sign_chem_comp_chir.volume_flagenosignmatch magnitude only_chem_comp_chir.volume_flag_la1the atom is in component 1_chem_link_angle.atom_1_comp_idla2the atom is in component 2_chem_link_angle.atom_1_comp_idla1the atom is in component 1_chem_link_angle.atom_2_comp_ide_2the atom is in component 2_chem_link_angle.atom_2_comp_ide_1the atom is in component 1_chem_link_angle.atom_3_comp_ide_2the atom is in component 2_chem_link_angle.atom_3_comp_ide_1the atom is in component 1_chem_link_bond.atom_1_comp_idl_a2the atom is in component 2_chem_link_bond.atom_1_comp_idd_a1the atom is in component 1_chem_link_bond.atom_2_comp_id_si2the atom is in component 2_chem_link_bond.atom_2_comp_idbel singsingle bond_chem_link_bond.value_orderte doubdouble bond_chem_link_bond.value_order_a triptriple bond_chem_link_bond.value_orderabquadquadruple bond_chem_link_bond.value_orderom_ aromaromatic bond_chem_link_bond.value_orderpolypolymeric bond_chem_link_bond.value_orderrn_delodelocalized double bond_chem_link_bond.value_order_ipipi bond_chem_link_bond.value_order1the atom is in component 1_chem_link_chir.atom_comp_ida2the atom is in component 2_chem_link_chir.atom_comp_idlRabsolute configuration R_chem_link_chir.atom_configSabsolute configuration S_chem_link_chir.atom_configsignmatch magnitude and sign_chem_link_chir.volume_flagnnosignmatch magnitude only_chem_link_chir.volume_flagnua!1the atom is in component 1_chem_link_chir_atom.atom_comp_id!2the atom is in component 2_chem_link_chir_atom.atom_comp_id"1the atom is in component 1_chem_link_plane_atom.atom_comp_id.id"2the atom is in component 2_chem_link_plane_atom.atom_comp_idct_1the atom is in component 1_chem_link_tor.atom_1_comp_id2the atom is in component 2_chem_link_tor.atom_1_comp_id1the atom is in component 1_chem_link_tor.atom_2_comp_id2the atom is in component 2_chem_link_tor.atom_2_comp_id1the atom is in component 1_chem_link_tor.atom_3_comp_id2the atom is in component 2_chem_link_tor.atom_3_comp_id1the atom is in component 1_chem_link_tor.atom_4_comp_id2the atom is in component 2_chem_link_tor.atom_4_comp_id singsingle bond_chemical_conn_bond.typee doubdouble bond_chemical_conn_bond.type_ triptriple bond_chemical_conn_bond.typetquadquadruple bond_chemical_conn_bond.type_i aromaromatic bond_chemical_conn_bond.typeuctpolypolymeric bond_chemical_conn_bond.typedelodelocalized double bond_chemical_conn_bond.typepipi bond_chemical_conn_bond.type)nocitation unrelated to current coordinates_citation.coordinate_linkagenabbreviation for "no"_citation.coordinate_linkagee_'yescitation related to current coordinates_citation.coordinate_linkageityabbreviation for "yes"_citation.coordinate_linkage3CAS Chemical Abstracts_database_2.database_idnis†CSD Cambridge Structural Database (organic and metal-organic compounds)_database_2.database_idEICSD Inorganic Crystal Structure Database_database_2.database_idDMDF Metals Data File (metal structures)_database_2.database_idvl6NDB Nucleic Acid Database_database_2.database_idxNBS NBS (NIST) Crystal Data Database (lattice parameters)_database_2.database_id2PDB Protein Data Bank_database_2.database_idEPDF Powder Diffraction File (JCPDS/ICDD)_database_2.database_idiMRCSB Research Collaboratory for Structural Bioinformatics_database_2.database_idBEBI European Bioinformatics Institute_database_2.database_id 0initial entry_database_PDB_rev.mod_type1all other types of modification_database_PDB_rev.mod_type2modifications to CONECT records_database_PDB_rev.mod_type3 modifications affecting the coordinates or their transforms (CRYST1, ORIGX, SCALE, MTRIX, TVECT, ATOM, HETATM, SIGATM records)_database_PDB_rev.mod_type„4 layer 1 to layer 2 revision which may affect all record types_database_PDB_rev.mod_typet5data uniformity processing_database_PDB_rev.mod_typein preparation?_database_PDB_rev.statusu prerelease?_database_PDB_rev.statusp full release?_database_PDB_rev.statusobsolete?_database_PDB_rev.statussitx-ray?_diffrn_radiation.probe moneutron?_diffrn_radiation.probeelectron?_diffrn_radiation.probegamma?_diffrn_radiation.probe st!K-L~3~K\a~1~ in older Siegbahn notation_diffrn_radiation.xray_symbol!K-L~2~K\a~2~ in older Siegbahn notation_diffrn_radiation.xray_symbol!K-M~3~K\b~1~ in older Siegbahn notation_diffrn_radiation.xray_symbol,K-L~2,3~use where K-L~3~ and K-L~2~ are not resolved_diffrn_radiation.xray_symbolH c omomega scan_diffrn_refln.scan_modeeotomega/2theta scan_diffrn_refln.scan_mode)qQ scans (arbitrary reciprocal directions)_diffrn_refln.scan_modeststationary counter background_diffrn_refln.scan_mode_backgdrmimomoving counter background_diffrn_refln.scan_mode_backgdpecH?_diffrn_source.target?He?_diffrn_source.targetLi?_diffrn_source.targetBe?_diffrn_source.targetB?_diffrn_source.targetC?_diffrn_source.targetcN?_diffrn_source.target4O?_diffrn_source.targetF?_diffrn_source.targetNe?_diffrn_source.targetNa?_diffrn_source.targetMg?_diffrn_source.targetAl?_diffrn_source.targetSi?_diffrn_source.targetP?_diffrn_source.targettS?_diffrn_source.targetoCl?_diffrn_source.targetAr?_diffrn_source.targetK?_diffrn_source.targeteCa?_diffrn_source.targetSc?_diffrn_source.targetTi?_diffrn_source.targetV?_diffrn_source.targetCr?_diffrn_source.targetMn?_diffrn_source.targetFe?_diffrn_source.targetCo?_diffrn_source.targetNi?_diffrn_source.targetCu?_diffrn_source.targetZn?_diffrn_source.targetGa?_diffrn_source.targetGe?_diffrn_source.targetAs?_diffrn_source.targetSe?_diffrn_source.targetBr?_diffrn_source.targetKr?_diffrn_source.targetRb?_diffrn_source.targetSr?_diffrn_source.targetY?_diffrn_source.targetgZr?_diffrn_source.targetNb?_diffrn_source.targetMo?_diffrn_source.targetTc?_diffrn_source.targetRu?_diffrn_source.targetRh?_diffrn_source.targetPd?_diffrn_source.targetAg?_diffrn_source.targetCd?_diffrn_source.targetIn?_diffrn_source.targetSn?_diffrn_source.targetSb?_diffrn_source.targetTe?_diffrn_source.targetI?_diffrn_source.target_Xe?_diffrn_source.targetCs?_diffrn_source.targetBa?_diffrn_source.targetLa?_diffrn_source.targetCe?_diffrn_source.targetPr?_diffrn_source.targetNd?_diffrn_source.targetPm?_diffrn_source.targetSm?_diffrn_source.targetEu?_diffrn_source.targetGd?_diffrn_source.targetTb?_diffrn_source.targetDy?_diffrn_source.targetHo?_diffrn_source.targetEr?_diffrn_source.targetTm?_diffrn_source.targetYb?_diffrn_source.targetLu?_diffrn_source.targetHf?_diffrn_source.targetTa?_diffrn_source.targetW?_diffrn_source.targetvRe?_diffrn_source.targetOs?_diffrn_source.targetIr?_diffrn_source.targetPt?_diffrn_source.targetAu?_diffrn_source.targetHg?_diffrn_source.targetTl?_diffrn_source.targetPb?_diffrn_source.targetBi?_diffrn_source.targetPo?_diffrn_source.targetAt?_diffrn_source.targetRn?_diffrn_source.targetFr?_diffrn_source.targetRa?_diffrn_source.targetAc?_diffrn_source.targetTh?_diffrn_source.targetPa?_diffrn_source.targetU?_diffrn_source.targetdNp?_diffrn_source.targetPu?_diffrn_source.targetAm?_diffrn_source.targetCm?_diffrn_source.targetBk?_diffrn_source.targetCf?_diffrn_source.targetEs?_diffrn_source.targetFm?_diffrn_source.targetMd?_diffrn_source.targetNo?_diffrn_source.targetLr?_diffrn_source.targetFnat entity isolated from a natural source_entity.src_methodpxman entity isolated from a genetically manipulated source_entity.src_methodd.t>syn entity obtained synthetically_entity.src_methodl polymerentity is a polymer_entity.typemi  non-polymerentity is not a polymer_entity.type_c waterwater in the solvent model_entity.type_xno polymer contains no monomers with different chirality_entity_poly.nstd_chiralityrel6n abbreviation for "no"_entity_poly.nstd_chiralityatyes polymer contains at least one monomer with different chirality_entity_poly.nstd_chiralityk7y abbreviation for "yes"_entity_poly.nstd_chiralitys#nopolymer contains no different links_entity_poly.nstd_linkageasnabbreviation for "no"_entity_poly.nstd_linkagecoyes polymer contains at least one different link_entity_poly.nstd_linkageyabbreviation for "yes"_entity_poly.nstd_linkage(nopolymer contains no nonstandard monomers_entity_poly.nstd_monomer nabbreviation for "no"_entity_poly.nstd_monomertyes polymer contains at least one nonstandard monomer_entity_poly.nstd_monomeryabbreviation for "yes"_entity_poly.nstd_monomerpolypeptide(D)?_entity_poly.typepolypeptide(L)?_entity_poly.typepolydeoxyribonucleotide?_entity_poly.type polyribonucleotide?_entity_poly.typepolysaccharide(D)?_entity_poly.typepolysaccharide(L)?_entity_poly.typeoother?_entity_poly.types-nosequence is not heterogeneous at this monomer_entity_poly_seq.hetero tnabbreviation for "no"_entity_poly_seq.hetero)yessequence is heterogeneous at this monomer_entity_poly_seq.hetero yabbreviation for "yes"_entity_poly_seq.heterodi analyticalanalytical from crystal shape_exptl.absorpt_correction_type,  cylindercylindrical_exptl.absorpt_correction_typeSIG empiricalempirical from intensities_exptl.absorpt_correction_typegaussianGaussian from crystal shape_exptl.absorpt_correction_typey a integrationintegration from crystal shape_exptl.absorpt_correction_type multi-scansymmetry-related measurements_exptl.absorpt_correction_typen pnoneno correction applied_exptl.absorpt_correction_typee numericalnumerical from crystal shape_exptl.absorpt_correction_typepsi-scanpsi-scan corrections_exptl.absorpt_correction_typeatrefdelfrefined from delta-F_exptl.absorpt_correction_type spherespherical_exptl.absorpt_correction_type_ra$nodo not include angle in special list_geom_angle.publ_flagfnabbreviation for "no"_geom_angle.publ_flage yesdo include angle in special list_geom_angle.publ_flagyabbreviation for "yes"_geom_angle.publ_flag#nodo not include bond in special list_geom_bond.publ_flagrn_nabbreviation for "no"_geom_bond.publ_flagn_yesdo include bond in special list_geom_bond.publ_flagmoyabbreviation for "yes"_geom_bond.publ_flagn'nodo not include distance in special list_geom_contact.publ_flagnabbreviation for "no"_geom_contact.publ_flagbac#yesdo include distance in special list_geom_contact.publ_flaget?yabbreviation for "yes"_geom_contact.publ_flagff#nodo not include bond in special list_geom_hbond.publ_flag_dnabbreviation for "no"_geom_hbond.publ_flagcyesdo include bond in special list_geom_hbond.publ_flageyabbreviation for "yes"_geom_hbond.publ_flag$nodo not include angle in special list_geom_torsion.publ_flagnabbreviation for "no"_geom_torsion.publ_flag.ta yesdo include angle in special list_geom_torsion.publ_flagceyabbreviation for "yes"_geom_torsion.publ_flag FAFull article_publ.requested_categoryrc$FIFull submission - inorganic (Acta C)_publ.requested_categoryrc"FOFull submission - organic (Acta C)_publ.requested_category(FMFull submission - metal-organic (Acta C)_publ.requested_categoryrc8CICIF-access paper - inorganic (Acta C) (no longer in use)_publ.requested_category6COCIF-access paper - organic (Acta C) (no longer in use)_publ.requested_category<CMCIF-access paper - metal-organic (Acta C) (no longer in use)_publ.requested_category*EIElectronic submission - inorganic (Acta E)_publ.requested_category(EOElectronic submission - organic (Acta E)_publ.requested_category?_.EMElectronic submission - metal-organic (Acta E)_publ.requested_category#ADAddenda and Errata (Acta C, Acta E)_publ.requested_categoryn_sSCShort communication_publ.requested_categorysection?_publ_body.element subsection?_publ_body.elementiff subsubsection?_publ_body.elementappendix?_publ_body.elementafootnote?_publ_body.elementtasciino coding for special symbols_publ_body.formatscifCIF convention_publ_body.formatetlatexLaTeX_publ_body.formatsgmlSGML (ISO 8879)_publ_body.formattexTeX_publ_body.formattrofftroff or nroff_publ_body.format nonot a standard CIF data name_publ_manuscript_incl.extra_defn_s nabbreviation for "no"_publ_manuscript_incl.extra_defn?_ yesa standard CIF data name_publ_manuscript_incl.extra_defn yabbreviation for "yes"_publ_manuscript_incl.extra_defnrefallrefined all H-atom parameters_refine.ls_hydrogen_treatmentrefxyzrefined H-atom coordinates only_refine.ls_hydrogen_treatmentrefUrefined H-atom U's only_refine.ls_hydrogen_treatment"norefno refinement of H-atom parameters_refine.ls_hydrogen_treatmentconstrH-atom parameters constrained_refine.ls_hydrogen_treatment"mixedsome constrained, some independent_refine.ls_hydrogen_treatmentundefH-atom parameters not defined_refine.ls_hydrogen_treatmentfullfull_refine.ls_matrix_type?_ "fullcyclefull with fixed elements per cycle_refine.ls_matrix_typeiff atomblockblock diagonal per atom_refine.ls_matrix_type userblockuser-defined blocks_refine.ls_matrix_typediagonaldiagonal elements only_refine.ls_matrix_typesparseselected elements only_refine.ls_matrix_type?_ Fstructure-factor magnitude_refine.ls_structure_factor_coef Fsqdstructure factor squared_refine.ls_structure_factor_coef Inetnet intensity_refine.ls_structure_factor_coefetdsigmabased on measured e.s.d.'s_refine.ls_weighting_schemetaunitunit or no weights applied_refine.ls_weighting_schemeurccalccalculated weights applied_refine.ls_weighting_schemen_sfixed?_refine_B_iso.treatment.ta isotropic?_refine_B_iso.treatment anisotropic?_refine_B_iso.treatment_fixfixed_refine_occupancy.treatmentcrefrefined_refine_occupancy.treatment e o satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable_refln.statusg < satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, unobserved by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable_refln.status -systematically absent reflection_refln.statusas" xunreliable measurement -- not used_refln.status& hdoes not satisfy _refine.ls_d_res_high_refln.status% ldoes not satisfy _refine.ls_d_res_low_refln.statuss. f satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable, excluded from refinement so as to be included in the calculation of a 'free' R factor_refln.statusinclincluded in ls process_refln.refinement_status_pexclexcluded from ls process_refln.refinement_statusextnexcluded due to extinction_refln.refinement_statusAda?_software.language assembler?_software.languageAwk?_software.languageclBasic?_software.languageC++?_software.languageC/C++?_software.languageC?_software.languagecsh?_software.language iFortran?_software.language_p Fortran_77?_software.language fo Fortran 77?_software.language Fortran 90?_software.languageentJava?_software.languagebksh?_software.languagetePascal?_software.languagefroPerl?_software.languagenPython?_software.languageal_sh?_software.languageTcl?_software.languageitOther?_software.languagepprogram individual program with limited functionality_software.typept_?library used by a program at load time_software.typevpackage collections of programs with multiple functionality_software.typetAfilter filters input and output streams_software.typelfr6jiffy short, simple program_software.type.ab<other all other kinds of software_software.typefyHELX_P helix with handedness and type not specified (protein)_struct_conf_type.ido —HELX_OT_P helix with handedness and type that do not conform to an accepted category (protein)_struct_conf_type.id wHELX_RH_P right-handed helix with type not specified (protein)_struct_conf_type.id —HELX_RH_OT_P right-handed helix with type that does not conform to an accepted category (protein)_struct_conf_type.idy "HELX_RH_AL_Pright-handed alpha helix (protein)_struct_conf_type.idge "HELX_RH_GA_Pright-handed gamma helix (protein)_struct_conf_type.id "HELX_RH_OM_Pright-handed omega helix (protein)_struct_conf_type.id HELX_RH_PI_Pright-handed pi helix (protein)_struct_conf_type.idg HELX_RH_27_Pright-handed 2-7 helix (protein)_struct_conf_type.id !HELX_RH_3T_Pright-handed 3-10 helix (protein)_struct_conf_type.ideom (HELX_RH_PP_Pright-handed polyproline helix (protein)_struct_conf_type.id vHELX_LH_P left-handed helix with type not specified (protein)_struct_conf_type.ido –HELX_LH_OT_P left-handed helix with type that does not conform to an accepted category (protein)_struct_conf_type.idus !HELX_LH_AL_Pleft-handed alpha helix (protein)_struct_conf_type.id (n !HELX_LH_GA_Pleft-handed gamma helix (protein)_struct_conf_type.idl-o !HELX_LH_OM_Pleft-handed omega helix (protein)_struct_conf_type.idctr HELX_LH_PI_Pleft-handed pi helix (protein)_struct_conf_type.idEl HELX_LH_27_Pleft-handed 2-7 helix (protein)_struct_conf_type.id HELX_LH_3T_Pleft-handed 3-10 helix (protein)_struct_conf_type.id 'HELX_LH_PP_Pleft-handed polyproline helix (protein)_struct_conf_type.id~HELX_N helix with handedness and type not specified (nucleic acid)_struct_conf_type.id ¾HELX_OT_N helix with handedness and type that do not conform to an accepted category (nucleic acid)_struct_conf_type.id |HELX_RH_N right-handed helix with type not specified (nucleic acid)_struct_conf_type.idbod ¾HELX_RH_OT_N right-handed helix with type that does not conform to an accepted category (nucleic acid)_struct_conf_type.id #HELX_RH_A_Nright-handed A helix (nucleic acid)_struct_conf_type.id #HELX_RH_B_Nright-handed B helix (nucleic acid)_struct_conf_type.idfx #HELX_RH_Z_Nright-handed Z helix (nucleic acid)_struct_conf_type.idfU {HELX_LH_N left-handed helix with type not specified (nucleic acid)_struct_conf_type.id ½HELX_LH_OT_N left-handed helix with type that does not conform to an accepted category (nucleic acid)_struct_conf_type.idref "HELX_LH_A_Nleft-handed A helix (nucleic acid)_struct_conf_type.idefi "HELX_LH_B_Nleft-handed B helix (nucleic acid)_struct_conf_type.idtri "HELX_LH_Z_Nleft-handed Z helix (nucleic acid)_struct_conf_type.id&TURN_Pturn with type not specified (protein)_struct_conf_type.id ‰TURN_OT_P turn with type that does not conform to an accepted category (protein)_struct_conf_type.iduc TURN_TY1_Ptype I turn (protein)_struct_conf_type.idr TURN_TY1P_Ptype I prime turn (protein)_struct_conf_type.idwe TURN_TY2_Ptype II turn (protein)_struct_conf_type.id TURN_TY2P_Ptype II prime turn (protein)_struct_conf_type.idn TURN_TY3_Ptype III turn (protein)_struct_conf_type.id.ta TURN_TY3P_Ptype III prime turn (protein)_struct_conf_type.idSTRNbeta strand (protein)_struct_conf_type.idccu covalecovalent bond_struct_conn_type.idadisulfdisulfide bridge_struct_conn_type.id  hydroghydrogen bond_struct_conn_type.id metalcmetal coordination_struct_conn_type.idmismatmismatched base pairs_struct_conn_type.id_saltbrionic interaction_struct_conn_type.iddmodrescovalent residue modification_struct_conn_type.ida *covale_basecovalent modification of a nucleotide base_struct_conn_type.idisf +covale_sugarcovalent modification of a nucleotide sugar_struct_conn_type.id_/covale_phosphatecovalent modification of a nucleotide phosphate_struct_conn_type.id wgiven operator relates coordinates given in the data block_struct_ncs_oper.codeemaˆgenerate operator generates new coordinates from those given in the data block_struct_ncs_oper.codecompletealignment is complete_struct_ref.seq_alignpartialalignment is partial_struct_ref.seq_alignnothere are no point differences_struct_ref.seq_diflnabbreviation for "no"_struct_ref.seq_difed yesthere are point difference_struct_ref.seq_difyabbreviation for "yes"_struct_ref.seq_dif parallel?_struct_sheet_order.sense  anti-parallel?_struct_sheet_order.senseeparallel?_struct_sheet_topology.senseinc anti-parallel?_struct_sheet_topology.sense  triclinic?_symmetry.cell_setting monoclinic?_symmetry.cell_settingtat orthorhombic?_symmetry.cell_settingf tetragonal?_symmetry.cell_settingdue rhombohedral?_symmetry.cell_settingtrigonal?_symmetry.cell_settinge hexagonal?_symmetry.cell_settingcubic?_symmetry.cell_settingUanianisotropic Uij_atom_site.adp_type Uisoisotropic U_atom_site.adp_type Uovloverall U_atom_site.adp_typeUmpemultipole expansion U_atom_site.adp_typeBanianisotropic Bij_atom_site.adp_type Bisoisotropic B_atom_site.adp_type Bovloverall B_atom_site.adp_type#Sspecial-position constraint on site_atom_site.refinement_flagsGrigid-group refinement of site_atom_site.refinement_flags,Rriding-atom site attached to non-riding atom_atom_site.refinement_flags#Ddistance or angle restraint on site_atom_site.refinement_flags Tthermal displacement constraints_atom_site.refinement_flags"UUiso or Uij restraint (rigid bond)_atom_site.refinement_flagsPpartial occupancy constraint_atom_site.refinement_flags>Tspecial-position constraints on atomic displacement parameters_atom_site.refinement_flags_adp "UUiso or Uij restraint (rigid bond)_atom_site.refinement_flags_adp TUboth constraints applied_atom_site.refinement_flags_adplfr%Psite-occupancy constraint_atom_site.refinement_flags_occupancyt5 Ddistance or angle restraint on positional coordinates_atom_site.refinement_flags_posn.t0 Grigid-group refinement of positional coordinates_atom_site.refinement_flags_posncif, Rriding-atom site attached to non-riding atom_atom_site.refinement_flags_posn 5 Sspecial-position constraint on positional coordinates_atom_site.refinement_flags_posn $ DGcombination of the above constraints_atom_site.refinement_flags_posnH_$ DRcombination of the above constraints_atom_site.refinement_flags_posn $ DScombination of the above constraints_atom_site.refinement_flags_posn $ GRcombination of the above constraints_atom_site.refinement_flags_posn $ GScombination of the above constraints_atom_site.refinement_flags_posn$ RScombination of the above constraints_atom_site.refinement_flags_posn$ DGRcombination of the above constraints_atom_site.refinement_flags_posnX$ DGScombination of the above constraints_atom_site.refinement_flags_posn_$ DRScombination of the above constraints_atom_site.refinement_flags_posnh$ GRScombination of the above constraints_atom_site.refinement_flags_posnd$ DGRScombination of the above constraints_atom_site.refinement_flags_posnb rm absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration_chemical.absolute_configuration ad absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal_chemical.absolute_configurationco6 rmad absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal_chemical.absolute_configuration  syn absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure_chemical.absolute_configurationI unk absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous-dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been made_chemical.absolute_configurationmetallic?_exptl_crystal.colour_lustreic dull?_exptl_crystal.colour_lustreLH_clear?_exptl_crystal.colour_lustretylight?_exptl_crystal.colour_modifierdark?_exptl_crystal.colour_modifierwhitish?_exptl_crystal.colour_modifierpeblackish?_exptl_crystal.colour_modifier grayish?_exptl_crystal.colour_modifierucbrownish?_exptl_crystal.colour_modifiercreddish?_exptl_crystal.colour_modifierrnpinkish?_exptl_crystal.colour_modifierY2orangish?_exptl_crystal.colour_modifier yellowish?_exptl_crystal.colour_modifiergreenish?_exptl_crystal.colour_modifiernbluish?_exptl_crystal.colour_modifierpe  colourless?_exptl_crystal.colour_primarywhite?_exptl_crystal.colour_primaryublack?_exptl_crystal.colour_primaryegray?_exptl_crystal.colour_primarycobrown?_exptl_crystal.colour_primaryured?_exptl_crystal.colour_primaryinapink?_exptl_crystal.colour_primaryatorange?_exptl_crystal.colour_primaryyellow?_exptl_crystal.colour_primarygreen?_exptl_crystal.colour_primarycblue?_exptl_crystal.colour_primarydiviolet?_exptl_crystal.colour_primaryo (lower-case letter o for 'observed') satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low exceeds _reflns.threshold_expression_refln.include_statusa b< satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low does not exceed _reflns.threshold_expression_refln.include_statusrt -systematically absent reflection_refln.include_statuse "xunreliable measurement -- not used_refln.include_status&hdoes not satisfy _refine.ls_d_res_high_refln.include_status%ldoes not satisfy _refine.ls_d_res_low_refln.include_status  triclinic?_space_group.crystal_system monoclinic?_space_group.crystal_system orthorhombic?_space_group.crystal_system tetragonal?_space_group.crystal_system trigonal?_space_group.crystal_system hexagonal?_space_group.crystal_systemcubic?_space_group.crystal_systemvaluedetailnameeeindex_0_V9igitem_dependentl_Z_atom_site.Cartn_y_atom_site.Cartn_x_atom_site.Cartn_z_atom_site.Cartn_x_atom_site.Cartn_y_esd_atom_site.Cartn_x_esd_atom_site.Cartn_z_esd_atom_site.Cartn_x_esd_atom_site.Cartn_x_atom_site.Cartn_y_atom_site.Cartn_z_atom_site.Cartn_y_atom_site.Cartn_x_esd_atom_site.Cartn_y_esd_atom_site.Cartn_z_esd_atom_site.Cartn_y_esd_atom_site.Cartn_x_atom_site.Cartn_z_atom_site.Cartn_y_atom_site.Cartn_z_atom_site.Cartn_x_esd_atom_site.Cartn_z_esd_atom_site.Cartn_y_esd_atom_site.Cartn_z_esd_atom_site.fract_y_atom_site.fract_x_atom_site.fract_z_atom_site.fract_x_atom_site.fract_y_esd_atom_site.fract_x_esd_atom_site.fract_z_esd_atom_site.fract_x_esd_atom_site.fract_x_atom_site.fract_y_atom_site.fract_z_atom_site.fract_y_atom_site.fract_x_esd_atom_site.fract_y_esd_atom_site.fract_z_esd_atom_site.fract_y_esd_atom_site.fract_x_atom_site.fract_z_atom_site.fract_y_atom_site.fract_z_atom_site.fract_x_esd_atom_site.fract_z_esd_atom_site.fract_y_esd_atom_site.fract_z_esd_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_a1a_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_a4b_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_b3a_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_b4p_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_co_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_c_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_ci_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_cr_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_cu_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_cy_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_cl_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c_atom_type.scat_dispersion_real_atom_type.scat_dispersion_imagcr_atom_type.scat_dispersion_imag_atom_type.scat_dispersion_real_cell.angle_beta_cell.angle_alpharyc_cell.angle_gamma_cell.angle_alphama_cell.angle_beta_esd_cell.angle_alpha_esdary_cell.angle_gamma_esd_cell.angle_alpha_esd(l_cell.angle_alpha_cell.angle_beta _cell.angle_gamma_cell.angle_beta_d__cell.angle_alpha_esd_cell.angle_beta_esdies_cell.angle_gamma_esd_cell.angle_beta_esd _cell.angle_alpha_cell.angle_gamma.i_cell.angle_beta_cell.angle_gamma _cell.angle_alpha_esd_cell.angle_gamma_esd _cell.angle_beta_esd_cell.angle_gamma_esd.ls_cell.length_b_cell.length_a_cell.length_c_cell.length_a_cell.length_b_esd_cell.length_a_esd_cell.length_c_esd_cell.length_a_esd_cell.length_a_cell.length_b_cell.length_c_cell.length_b_cell.length_a_esd_cell.length_b_esd_cell.length_c_esd_cell.length_b_esd_cell.length_a_cell.length_c_cell.length_b_cell.length_c_cell.length_a_esd_cell.length_c_esd_cell.length_b_esd_cell.length_c_esd_cell_measurement_refln.index_k_cell_measurement_refln.index_hou_cell_measurement_refln.index_l_cell_measurement_refln.index_h_cell_measurement_refln.index_h_cell_measurement_refln.index_k_s_cell_measurement_refln.index_l_cell_measurement_refln.index_kte_cell_measurement_refln.index_h_cell_measurement_refln.index_l_cell_measurement_refln.index_k_cell_measurement_refln.index_l_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_3_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_3_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_atom.model_Cartn_y_chem_comp_atom.model_Cartn_xte_chem_comp_atom.model_Cartn_z_chem_comp_atom.model_Cartn_xto!!_chem_comp_atom.model_Cartn_y_esd_chem_comp_atom.model_Cartn_x_esdm_!!_chem_comp_atom.model_Cartn_z_esd_chem_comp_atom.model_Cartn_x_esdto_chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_ym__chem_comp_atom.model_Cartn_z_chem_comp_atom.model_Cartn_ysd!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_y_esd_a!!_chem_comp_atom.model_Cartn_z_esd_chem_comp_atom.model_Cartn_y_esd_chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_z.f_chem_comp_atom.model_Cartn_y_chem_comp_atom.model_Cartn_z_z!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_z_esd.f!!_chem_comp_atom.model_Cartn_y_esd_chem_comp_atom.model_Cartn_z_esdm__chem_comp_bond.atom_id_2_chem_comp_bond.atom_id_1n__chem_comp_bond.atom_id_1_chem_comp_bond.atom_id_2om_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_4_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_4_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_4_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_4_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_link_angle.atom_2_comp_id_chem_link_angle.atom_1_comp_id_M_chem_link_angle.atom_3_comp_id_chem_link_angle.atom_1_comp_idn__chem_link_angle.atom_1_comp_id_chem_link_angle.atom_2_comp_idat_chem_link_angle.atom_3_comp_id_chem_link_angle.atom_2_comp_idm__chem_link_angle.atom_1_comp_id_chem_link_angle.atom_3_comp_idpe_chem_link_angle.atom_2_comp_id_chem_link_angle.atom_3_comp_idca_chem_link_angle.atom_id_2_chem_link_angle.atom_id_1_chem_link_angle.atom_id_3_chem_link_angle.atom_id_1_chem_link_angle.atom_id_1_chem_link_angle.atom_id_2_chem_link_angle.atom_id_3_chem_link_angle.atom_id_2_chem_link_angle.atom_id_1_chem_link_angle.atom_id_3_chem_link_angle.atom_id_2_chem_link_angle.atom_id_3_chem_link_bond.atom_2_comp_id_chem_link_bond.atom_1_comp_id_chem_link_bond.atom_1_comp_id_chem_link_bond.atom_2_comp_id_chem_link_bond.atom_id_2_chem_link_bond.atom_id_1a4_chem_link_bond.atom_id_1_chem_link_bond.atom_id_2er_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_1_comp_ider_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_1_comp_ider_chem_link_tor.atom_4_comp_id_chem_link_tor.atom_1_comp_ider_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_2_comp_idr__chem_link_tor.atom_3_comp_id_chem_link_tor.atom_2_comp_ider_chem_link_tor.atom_4_comp_id_chem_link_tor.atom_2_comp_ider_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_3_comp_ider_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_3_comp_ider_chem_link_tor.atom_4_comp_id_chem_link_tor.atom_3_comp_ider_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_4_comp_ider_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_4_comp_ider_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_4_comp_idr__chem_link_tor.atom_id_2_chem_link_tor.atom_id_1_chem_link_tor.atom_id_3_chem_link_tor.atom_id_1_chem_link_tor.atom_id_4_chem_link_tor.atom_id_1_chem_link_tor.atom_id_1_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3_chem_link_tor.atom_id_2_chem_link_tor.atom_id_4_chem_link_tor.atom_id_2_chem_link_tor.atom_id_1_chem_link_tor.atom_id_3_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4_chem_link_tor.atom_id_3_chem_link_tor.atom_id_1_chem_link_tor.atom_id_4_chem_link_tor.atom_id_2_chem_link_tor.atom_id_4_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4_chemical_conn_atom.display_y_chemical_conn_atom.display_xer_chemical_conn_atom.display_x_chemical_conn_atom.display_yer_chemical_conn_bond.atom_2_chemical_conn_bond.atom_1_chemical_conn_bond.atom_1_chemical_conn_bond.atom_2 _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_chipe _diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_chiat_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_chi _diffrn_orient_refln.angle_theta_diffrn_orient_refln.angle_chiCr _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappaer _diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_kappa _diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_kappab4 _diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_kappa _diffrn_orient_refln.angle_theta_diffrn_orient_refln.angle_kappa _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_omega _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega _diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_omegaty _diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_omega.s _diffrn_orient_refln.angle_theta_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_phi _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_phiom _diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phisi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_phi _diffrn_orient_refln.angle_theta_diffrn_orient_refln.angle_phiel_diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_psi _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_psimm _diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_psi _diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi _diffrn_orient_refln.angle_theta_diffrn_orient_refln.angle_psile _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_thetael _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_theta _diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_theta _diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_theta 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item_default@._atom_site.disorder_groupie1.0_atom_site.occupancyf0_atom_type.oxidation_number90.0_cell.angle_alpharn_90.0_cell.angle_beta90.0_cell.angle_gammano_chem_comp.mon_nstd_flagor0_chem_comp_atom.chargesing_chem_comp_bond.value_orderesing_chem_link_bond.value_ordere0_chemical_conn_atom.chargensing_chemical_conn_bond.type 1.0_database_PDB_matrix.origx[1][1] 0.0_database_PDB_matrix.origx[1][2]r 0.0_database_PDB_matrix.origx[1][3]_ 0.0_database_PDB_matrix.origx[2][1]h 1.0_database_PDB_matrix.origx[2][2]_ 0.0_database_PDB_matrix.origx[2][3]r 0.0_database_PDB_matrix.origx[3][1] 0.0_database_PDB_matrix.origx[3][2]r 1.0_database_PDB_matrix.origx[3][3]d$0.0_database_PDB_matrix.origx_vector[1]_$0.0_database_PDB_matrix.origx_vector[2]$0.0_database_PDB_matrix.origx_vector[3]e 1.0_database_PDB_matrix.scale[1][1]i 0.0_database_PDB_matrix.scale[1][2]n 0.0_database_PDB_matrix.scale[1][3]_ 0.0_database_PDB_matrix.scale[2][1]l 1.0_database_PDB_matrix.scale[2][2]f 0.0_database_PDB_matrix.scale[2][3] 0.0_database_PDB_matrix.scale[3][1]a 0.0_database_PDB_matrix.scale[3][2]f 1.0_database_PDB_matrix.scale[3][3]$0.0_database_PDB_matrix.scale_vector[1]r$0.0_database_PDB_matrix.scale_vector[2]x$0.0_database_PDB_matrix.scale_vector[3]_0.0_database_PDB_tvect.vector[1]0.0_database_PDB_tvect.vector[2]0.0_database_PDB_tvect.vector[3]1.0_diffrn_radiation_wavelength.wtfano_entity_poly_seq.heterol_f1_555_geom_angle.site_symmetry_11_555_geom_angle.site_symmetry_21_555_geom_angle.site_symmetry_31_555_geom_bond.site_symmetry_1e1_555_geom_bond.site_symmetry_2t1_555_geom_contact.site_symmetry_1st1_555_geom_contact.site_symmetry_21_555_geom_hbond.site_symmetry_A1_555_geom_hbond.site_symmetry_D1_555_geom_hbond.site_symmetry_H1_555_geom_torsion.site_symmetry_1_s1_555_geom_torsion.site_symmetry_2_g1_555_geom_torsion.site_symmetry_3e.1_555_geom_torsion.site_symmetry_41.0_phasing_MIR_der_site.occupancy_s90.0_phasing_set.cell_angle_alpha_ge90.0_phasing_set.cell_angle_beta90.0_phasing_set.cell_angle_gammaFA_publ.requested_categoryeoincl_refln.refinement_status90.0_cell.reciprocal_angle_alpha90.0_cell.reciprocal_angle_betad90.0_cell.reciprocal_angle_gammavaluename.atindex_0mV9atpdbx_item_linked_groupeoà atom_site1atom_site:atom_sites_alt:1..om atom_site2atom_site:atom_sites_footnote:2..t atom_site3atom_site:atom_type:3...at atom_site4atom_site:chem_comp:4.._to atom_site5atom_site:chem_comp_atom:5..eo atom_site6atom_site:chemical_conn_atom:6..eo atom_site7atom_site:entity:7.. atom_site8atom_site:entity_poly_seq:8..2 atom_site9atom_site:struct_asym:9..satom_site_anisotrop1atom_site_anisotrop:atom_site:1..atom_site_anisotrop2atom_site_anisotrop:atom_type:2..geo atom_sites1atom_sites:entry:1..#atom_sites_alt_gen1atom_sites_alt_gen:atom_sites_alt:1..'atom_sites_alt_gen2atom_sites_alt_gen:atom_sites_alt_ens:2.. cell1cell:entry:1..cell_measurement1cell_measurement:entry:1.. chem_comp1chem_comp:chem_comp:1..fln chem_comp_angle1chem_comp_angle:chem_comp_atom:1..nd chem_comp_angle2chem_comp_angle:chem_comp_atom:2.._k chem_comp_angle3chem_comp_angle:chem_comp_atom:3..chem_comp_atom1chem_comp_atom:atom_type:1..lchem_comp_atom2chem_comp_atom:chem_comp:2..nchem_comp_bond1chem_comp_bond:chem_comp_atom:1..chem_comp_bond2chem_comp_bond:chem_comp_atom:2..chem_comp_chir1chem_comp_chir:chem_comp:1..Ichem_comp_chir2chem_comp_chir:chem_comp_atom:2..chem_comp_chir_atom1chem_comp_chir_atom:chem_comp:1.._de$chem_comp_chir_atom2chem_comp_chir_atom:chem_comp_atom:2...C$chem_comp_chir_atom3chem_comp_chir_atom:chem_comp_chir:3..tnchem_comp_link1chem_comp_link:chem_comp:1..ichem_comp_link2chem_comp_link:chem_comp:2..echem_comp_link3chem_comp_link:chem_link:3..nchem_comp_plane1chem_comp_plane:chem_comp:1.._es chem_comp_plane_atom1chem_comp_plane_atom:chem_comp:1..h%chem_comp_plane_atom2chem_comp_plane_atom:chem_comp_atom:2..&chem_comp_plane_atom3chem_comp_plane_atom:chem_comp_plane:3..act chem_comp_tor1chem_comp_tor:chem_comp_atom:1..si chem_comp_tor2chem_comp_tor:chem_comp_atom:2..de chem_comp_tor3chem_comp_tor:chem_comp_atom:3..de chem_comp_tor4chem_comp_tor:chem_comp_atom:4..MI$chem_comp_tor_value1chem_comp_tor_value:chem_comp_atom:1..de#chem_comp_tor_value2chem_comp_tor_value:chem_comp_tor:2..e.fchem_link_angle1chem_link_angle:chem_link:1..e.fchem_link_bond1chem_link_bond:chem_link:1..echem_link_chir1chem_link_chir:chem_link:1..h$chem_link_chir_atom1chem_link_chir_atom:chem_link_chir:1..etchem_link_plane1chem_link_plane:chem_link:1.._se&chem_link_plane_atom1chem_link_plane_atom:chem_link_plane:1..bet chem_link_tor1chem_link_tor:chem_link:1..gle#chem_link_tor_value1chem_link_tor_value:chem_link_tor:1..chemical1chemical:entry:1..lchemical_conn_atom1chemical_conn_atom:atom_type:1..g'chemical_conn_bond1chemical_conn_bond:chemical_conn_atom:1..'chemical_conn_bond2chemical_conn_bond:chemical_conn_atom:2..chemical_formula1chemical_formula:entry:1..pcitation_author1citation_author:citation:1..citation_editor1citation_editor:citation:1.. computing1computing:entry:1..l_pdatabase1database:entry:1..fdatabase_PDB_matrix1database_PDB_matrix:entry:1..l_p*database_PDB_rev_record1database_PDB_rev_record:database_PDB_rev:1..diffrn1diffrn:exptl_crystal:1..ddiffrn_detector1diffrn_detector:diffrn:1..exdiffrn_measurement1diffrn_measurement:diffrn:1..diffrn_orient_matrix1diffrn_orient_matrix:diffrn:1..diffrn_orient_refln1diffrn_orient_refln:diffrn:1..bsdiffrn_radiation1diffrn_radiation:diffrn:1...diffrn_radiation2diffrn_radiation:diffrn_radiation_wavelength:2..fln diffrn_refln1diffrn_refln:diffrn:1..  diffrn_refln2diffrn_refln:diffrn_attenuator:2.. *diffrn_refln3diffrn_refln:diffrn_radiation_wavelength:3.. !diffrn_refln4diffrn_refln:diffrn_scale_group:4.. $diffrn_refln5diffrn_refln:diffrn_standard_refln:5..t diffrn_reflns1diffrn_reflns:diffrn:1.. diffrn_source1diffrn_source:diffrn:1..diffrn_standard_refln1diffrn_standard_refln:diffrn:1..diffrn_standards1diffrn_standards:diffrn:1..entity_keywords1entity_keywords:entity:1..ng entity_link1entity_link:chem_link:1..rig entity_link2entity_link:entity:2.. entity_link3entity_link:entity:3..0_ entity_link4entity_link:entity_poly_seq:4... entity_link5entity_link:entity_poly_seq:5..entity_name_com1entity_name_com:entity:1..DBentity_name_sys1entity_name_sys:entity:1..]d entity_poly1entity_poly:entity:1..entity_poly_seq1entity_poly_seq:chem_comp:1..PDBentity_poly_seq2entity_poly_seq:entity_poly:2..ientity_src_gen1entity_src_gen:entity:1..entity_src_nat1entity_src_nat:entity:1.. entry_link1entry_link:entry:1..l exptl1exptl:entry:1..cal"exptl_crystal_face1exptl_crystal_face:exptl_crystal:1..e"exptl_crystal_grow1exptl_crystal_grow:exptl_crystal:1..'exptl_crystal_grow_comp1exptl_crystal_grow_comp:exptl_crystal:1..tor geom1geom:entry:1..l geom_angle1geom_angle:atom_site:1.. geom_angle2geom_angle:atom_site:2..a geom_angle3geom_angle:atom_site:3..v geom_bond1geom_bond:atom_site:1.. geom_bond2geom_bond:atom_site:2..m_a geom_contact1geom_contact:atom_site:1..3 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phasing_MIR1phasing_MIR:entry:1..phasing_MIR_der1phasing_MIR_der:phasing_set:1..phasing_MIR_der2phasing_MIR_der:phasing_set:2..'phasing_MIR_der_refln1phasing_MIR_der_refln:phasing_MIR_der:1..i#phasing_MIR_der_refln2phasing_MIR_der_refln:phasing_set:2..'phasing_MIR_der_shell1phasing_MIR_der_shell:phasing_MIR_der:1.. phasing_MIR_der_site1phasing_MIR_der_site:atom_type:1..&phasing_MIR_der_site2phasing_MIR_der_site:phasing_MIR_der:2..om_phasing_averaging1phasing_averaging:entry:1..t_gphasing_isomorphous1phasing_isomorphous:entry:1..celphasing_set_refln1phasing_set_refln:phasing_set:1..: publ1publ:entry:1..cpubl_manuscript_incl1publ_manuscript_incl:entry:1..:refine1refine:entry:1..mrefine_analyze1refine_analyze:entry:1..&refine_ls_restr_type1refine_ls_restr_type:refine_ls_restr:1..hem#refln1refln:diffrn_radiation_wavelength:1..mrefln2refln:exptl_crystal:2..refln3refln:reflns_scale:3..reflns1reflns:entry:1.._software1software:citation:1..emstruct1struct:entry:1.. struct_asym1struct_asym:entity:1..omstruct_biol_gen1struct_biol_gen:struct_asym:1..mstruct_biol_gen2struct_biol_gen:struct_biol:2..a"struct_biol_keywords1struct_biol_keywords:struct_biol:1..r_astruct_biol_view1struct_biol_view:struct_biol:1..lin struct_conf1struct_conf:atom_site:1..omp struct_conf2struct_conf:atom_site:2..em_ struct_conf3struct_conf:struct_conf_type:3.. struct_conn1struct_conn:atom_site:1.._pl struct_conn2struct_conn:atom_site:2.. struct_conn3struct_conn:struct_conn_type:3..struct_keywords1struct_keywords:entry:1..m_cstruct_mon_details1struct_mon_details:entry:1..mstruct_mon_nucl1struct_mon_nucl:atom_site:1..hemstruct_mon_prot1struct_mon_prot:atom_site:1..hemstruct_mon_prot_cis1struct_mon_prot_cis:atom_site:1.._atstruct_ncs_dom_lim1struct_ncs_dom_lim:atom_site:1..mstruct_ncs_dom_lim2struct_ncs_dom_lim:atom_site:2..a#struct_ncs_dom_lim3struct_ncs_dom_lim:struct_ncs_dom:3..#struct_ncs_ens_gen1struct_ncs_ens_gen:struct_ncs_dom:1..#struct_ncs_ens_gen2struct_ncs_ens_gen:struct_ncs_dom:2..#struct_ncs_ens_gen3struct_ncs_ens_gen:struct_ncs_ens:3..$struct_ncs_ens_gen4struct_ncs_ens_gen:struct_ncs_oper:4.. struct_ref1struct_ref:entity:1.. struct_ref2struct_ref:struct_biol:2..nk_ struct_ref_seq1struct_ref_seq:entity_poly_seq:1.._to struct_ref_seq2struct_ref_seq:entity_poly_seq:2..ry:struct_ref_seq3struct_ref_seq:struct_ref:3..struct_ref_seq_dif1struct_ref_seq_dif:chem_comp:1..hstruct_ref_seq_dif2struct_ref_seq_dif:chem_comp:2..n$struct_ref_seq_dif3struct_ref_seq_dif:entity_poly_seq:3..mul#struct_ref_seq_dif4struct_ref_seq_dif:struct_ref_seq:4..struct_sheet_hbond1struct_sheet_hbond:atom_site:1..struct_sheet_hbond2struct_sheet_hbond:atom_site:2..astruct_sheet_hbond3struct_sheet_hbond:atom_site:3..estruct_sheet_hbond4struct_sheet_hbond:atom_site:4..a!struct_sheet_hbond5struct_sheet_hbond:struct_sheet:5..ex'struct_sheet_hbond6struct_sheet_hbond:struct_sheet_range:6..'struct_sheet_hbond7struct_sheet_hbond:struct_sheet_range:7..!struct_sheet_order1struct_sheet_order:struct_sheet:1..'struct_sheet_order2struct_sheet_order:struct_sheet_range:2..'struct_sheet_order3struct_sheet_order:struct_sheet_range:3..struct_sheet_range1struct_sheet_range:atom_site:1..struct_sheet_range2struct_sheet_range:atom_site:2..f!struct_sheet_range3struct_sheet_range:struct_sheet:3..fl$struct_sheet_topology1struct_sheet_topology:struct_sheet:1..*struct_sheet_topology2struct_sheet_topology:struct_sheet_range:2..re*struct_sheet_topology3struct_sheet_topology:struct_sheet_range:3..struct_site_gen1struct_site_gen:atom_site:1..iffstruct_site_gen2struct_site_gen:struct_site:2.."struct_site_keywords1struct_site_keywords:struct_site:1..ywostruct_site_view1struct_site_view:struct_site:1..y_lsymmetry1symmetry:entry:1..l  category_idlink_group_idlabelcontextcondition_idy_lindex_0index_1q:V9k5pdbx_item_linked_group_listš atom_site1_atom_site.label_alt_id_atom_sites_alt.idatom_sites_altme_ atom_site2_atom_site.footnote_id_atom_sites_footnote.idatom_sites_footnote  atom_site3_atom_site.type_symbol_atom_type.symbolatom_type  atom_site4_atom_site.label_comp_id_chem_comp.idchem_comp atom_site5_atom_site.label_atom_id_chem_comp_atom.atom_idchem_comp_atomy atom_site6_atom_site.chemical_conn_number_chemical_conn_atom.numberchemical_conn_atom  atom_site7_atom_site.label_entity_id_entity.identity atom_site8_atom_site.label_seq_id_entity_poly_seq.numentity_poly_seq  atom_site9_atom_site.label_asym_id_struct_asym.idstruct_asym atom_site_anisotrop1_atom_site_anisotrop.id_atom_site.idatom_sitem_s  atom_site_anisotrop2_atom_site_anisotrop.type_symbol_atom_type.symbolatom_type3g  atom_sites1_atom_sites.entry_id_entry.identrytomatom_sites_alt_gen1_atom_sites_alt_gen.alt_id_atom_sites_alt.idatom_sites_altconatom_sites_alt_gen2_atom_sites_alt_gen.ens_id_atom_sites_alt_ens.idatom_sites_alt_ens cell1_cell.entry_id_entry.identry cell_measurement1_cell_measurement.entry_id_entry.identryom_ " chem_comp1_chem_comp.mon_nstd_parent_comp_id_chem_comp.idchem_compchem_comp_angle1_chem_comp_angle.comp_id_chem_comp_atom.comp_idchem_comp_atomsiochem_comp_angle1_chem_comp_angle.atom_id_1_chem_comp_atom.atom_idchem_comp_atomchem_comp_angle2_chem_comp_angle.atom_id_2_chem_comp_atom.atom_idchem_comp_atomchem_comp_angle3_chem_comp_angle.atom_id_3_chem_comp_atom.atom_idchem_comp_atomi chem_comp_atom1_chem_comp_atom.type_symbol_atom_type.symbolatom_type chem_comp_atom2_chem_comp_atom.comp_id_chem_comp.idchem_compchem_comp_bond1_chem_comp_bond.comp_id_chem_comp_atom.comp_idchem_comp_atom_chem_comp_bond1_chem_comp_bond.atom_id_1_chem_comp_atom.atom_idchem_comp_atomchem_comp_bond2_chem_comp_bond.atom_id_2_chem_comp_atom.atom_idchem_comp_atomhas chem_comp_chir1_chem_comp_chir.comp_id_chem_comp.idchem_compchem_comp_chir2_chem_comp_chir.atom_id_chem_comp_atom.atom_idchem_comp_atom chem_comp_chir_atom1_chem_comp_chir_atom.comp_id_chem_comp.idchem_compphchem_comp_chir_atom2_chem_comp_chir_atom.atom_id_chem_comp_atom.atom_idchem_comp_atomhaschem_comp_chir_atom3_chem_comp_chir_atom.chir_id_chem_comp_chir.idchem_comp_chir chem_comp_link1_chem_comp_link.type_comp_1_chem_comp.typechem_comp chem_comp_link2_chem_comp_link.type_comp_2_chem_comp.typechem_comp chem_comp_link3_chem_comp_link.link_id_chem_link.idchem_link chem_comp_plane1_chem_comp_plane.comp_id_chem_comp.idchem_compph chem_comp_plane_atom1_chem_comp_plane_atom.comp_id_chem_comp.idchem_compchem_comp_plane_atom2_chem_comp_plane_atom.atom_id_chem_comp_atom.atom_idchem_comp_atomchem_comp_plane_atom3_chem_comp_plane_atom.plane_id_chem_comp_plane.idchem_comp_planes_r chem_comp_tor1_chem_comp_tor.comp_id_chem_comp_atom.comp_idchem_comp_atom..m chem_comp_tor1_chem_comp_tor.atom_id_1_chem_comp_atom.atom_idchem_comp_atoms chem_comp_tor2_chem_comp_tor.atom_id_2_chem_comp_atom.atom_idchem_comp_atomi chem_comp_tor3_chem_comp_tor.atom_id_3_chem_comp_atom.atom_idchem_comp_atomu chem_comp_tor4_chem_comp_tor.atom_id_4_chem_comp_atom.atom_idchem_comp_atomchem_comp_tor_value1_chem_comp_tor_value.comp_id_chem_comp_atom.comp_idchem_comp_atomstr chem_comp_tor_value2_chem_comp_tor_value.tor_id_chem_comp_tor.idchem_comp_torbio chem_link_angle1_chem_link_angle.link_id_chem_link.idchem_link chem_link_bond1_chem_link_bond.link_id_chem_link.idchem_link chem_link_chir1_chem_link_chir.link_id_chem_link.idchem_linkchem_link_chir_atom1_chem_link_chir_atom.chir_id_chem_link_chir.idchem_link_chir chem_link_plane1_chem_link_plane.link_id_chem_link.idchem_link_kchem_link_plane_atom1_chem_link_plane_atom.plane_id_chem_link_plane.idchem_link_plane  chem_link_tor1_chem_link_tor.link_id_chem_link.idchem_link_m chem_link_tor_value1_chem_link_tor_value.tor_id_chem_link_tor.idchem_link_toris: chemical1_chemical.entry_id_entry.identry_nc chemical_conn_atom1_chemical_conn_atom.type_symbol_atom_type.symbolatom_typechemical_conn_bond1_chemical_conn_bond.atom_1_chemical_conn_atom.numberchemical_conn_atoms_echemical_conn_bond2_chemical_conn_bond.atom_2_chemical_conn_atom.numberchemical_conn_atomncs chemical_formula1_chemical_formula.entry_id_entry.identryens citation_author1_citation_author.citation_id_citation.idcitation citation_editor1_citation_editor.citation_id_citation.idcitation  computing1_computing.entry_id_entry.identrys database1_database.entry_id_entry.identrytru database_PDB_matrix1_database_PDB_matrix.entry_id_entry.identrys database_PDB_rev_record1_database_PDB_rev_record.rev_num_database_PDB_rev.numdatabase_PDB_rev diffrn1_diffrn.crystal_id_exptl_crystal.idexptl_crystal diffrn_detector1_diffrn_detector.diffrn_id_diffrn.iddiffrn diffrn_measurement1_diffrn_measurement.diffrn_id_diffrn.iddiffrn diffrn_orient_matrix1_diffrn_orient_matrix.diffrn_id_diffrn.iddiffrn diffrn_orient_refln1_diffrn_orient_refln.diffrn_id_diffrn.iddiffrnon diffrn_radiation1_diffrn_radiation.diffrn_id_diffrn.iddiffrndiffrn_radiation2_diffrn_radiation.wavelength_id_diffrn_radiation_wavelength.iddiffrn_radiation_wavelength6s  diffrn_refln1_diffrn_refln.diffrn_id_diffrn.iddiffrn diffrn_refln2_diffrn_refln.attenuator_code_diffrn_attenuator.codediffrn_attenuatorde diffrn_refln3_diffrn_refln.wavelength_id_diffrn_radiation_wavelength.iddiffrn_radiation_wavelength diffrn_refln4_diffrn_refln.scale_group_code_diffrn_scale_group.codediffrn_scale_groupruc diffrn_refln5_diffrn_refln.standard_code_diffrn_standard_refln.codediffrn_standard_refln  diffrn_reflns1_diffrn_reflns.diffrn_id_diffrn.iddiffrn  diffrn_source1_diffrn_source.diffrn_id_diffrn.iddiffrn diffrn_standard_refln1_diffrn_standard_refln.diffrn_id_diffrn.iddiffrn diffrn_standards1_diffrn_standards.diffrn_id_diffrn.iddiffrn entity_keywords1_entity_keywords.entity_id_entity.identity  entity_link1_entity_link.link_id_chem_link.idchem_link  entity_link2_entity_link.entity_id_1_entity.identity  entity_link3_entity_link.entity_id_2_entity.identity entity_link4_entity_link.entity_seq_num_1_entity_poly_seq.numentity_poly_seq entity_link5_entity_link.entity_seq_num_2_entity_poly_seq.numentity_poly_seq entity_name_com1_entity_name_com.entity_id_entity.identity entity_name_sys1_entity_name_sys.entity_id_entity.identitye_  entity_poly1_entity_poly.entity_id_entity.identityte entity_poly_seq1_entity_poly_seq.mon_id_chem_comp.idchem_comp_ty entity_poly_seq2_entity_poly_seq.entity_id_entity_poly.entity_identity_polyp entity_src_gen1_entity_src_gen.entity_id_entity.identity entity_src_nat1_entity_src_nat.entity_id_entity.identity  entry_link1_entry_link.entry_id_entry.identry exptl1_exptl.entry_id_entry.identry exptl_crystal_face1_exptl_crystal_face.crystal_id_exptl_crystal.idexptl_crystal exptl_crystal_grow1_exptl_crystal_grow.crystal_id_exptl_crystal.idexptl_crystalt# exptl_crystal_grow_comp1_exptl_crystal_grow_comp.crystal_id_exptl_crystal.idexptl_crystalrop geom1_geom.entry_id_entry.identry $ geom_angle1_geom_angle.atom_site_auth_asym_id_1_atom_site.auth_asym_idatom_sitet $ geom_angle1_geom_angle.atom_site_auth_atom_id_1_atom_site.auth_atom_idatom_sitet $ geom_angle1_geom_angle.atom_site_auth_comp_id_1_atom_site.auth_comp_idatom_site_ # geom_angle1_geom_angle.atom_site_auth_seq_id_1_atom_site.auth_seq_idatom_site  geom_angle1_geom_angle.atom_site_id_1_atom_site.idatom_siteo $ geom_angle1_geom_angle.atom_site_label_alt_id_1_atom_site.label_alt_idatom_siteo % geom_angle1_geom_angle.atom_site_label_comp_id_1_atom_site.label_comp_idatom_siteom % geom_angle1_geom_angle.atom_site_label_atom_id_1_atom_site.label_atom_idatom_site $ geom_angle1_geom_angle.atom_site_label_seq_id_1_atom_site.label_seq_idatom_site % geom_angle1_geom_angle.atom_site_label_asym_id_1_atom_site.label_asym_idatom_site $ geom_angle2_geom_angle.atom_site_auth_asym_id_2_atom_site.auth_asym_idatom_site_ $ geom_angle2_geom_angle.atom_site_auth_atom_id_2_atom_site.auth_atom_idatom_sitem $ geom_angle2_geom_angle.atom_site_auth_comp_id_2_atom_site.auth_comp_idatom_sitem # geom_angle2_geom_angle.atom_site_auth_seq_id_2_atom_site.auth_seq_idatom_sitehem  geom_angle2_geom_angle.atom_site_id_2_atom_site.idatom_sitem $ geom_angle2_geom_angle.atom_site_label_alt_id_2_atom_site.label_alt_idatom_sitee % geom_angle2_geom_angle.atom_site_label_comp_id_2_atom_site.label_comp_idatom_siteir_ % geom_angle2_geom_angle.atom_site_label_atom_id_2_atom_site.label_atom_idatom_sitep_c $ geom_angle2_geom_angle.atom_site_label_seq_id_2_atom_site.label_seq_idatom_sitet % geom_angle2_geom_angle.atom_site_label_asym_id_2_atom_site.label_asym_idatom_siteem_ $ geom_angle3_geom_angle.atom_site_auth_asym_id_3_atom_site.auth_asym_idatom_sitek $ geom_angle3_geom_angle.atom_site_auth_atom_id_3_atom_site.auth_atom_idatom_site $ geom_angle3_geom_angle.atom_site_auth_comp_id_3_atom_site.auth_comp_idatom_site # geom_angle3_geom_angle.atom_site_auth_seq_id_3_atom_site.auth_seq_idatom_site  geom_angle3_geom_angle.atom_site_id_3_atom_site.idatom_sitec $ geom_angle3_geom_angle.atom_site_label_alt_id_3_atom_site.label_alt_idatom_sitep % geom_angle3_geom_angle.atom_site_label_comp_id_3_atom_site.label_comp_idatom_siteoms % geom_angle3_geom_angle.atom_site_label_atom_id_3_atom_site.label_atom_idatom_site $ geom_angle3_geom_angle.atom_site_label_seq_id_3_atom_site.label_seq_idatom_site % geom_angle3_geom_angle.atom_site_label_asym_id_3_atom_site.label_asym_idatom_site # geom_bond1_geom_bond.atom_site_auth_asym_id_1_atom_site.auth_asym_idatom_site # geom_bond1_geom_bond.atom_site_auth_atom_id_1_atom_site.auth_atom_idatom_site # geom_bond1_geom_bond.atom_site_auth_comp_id_1_atom_site.auth_comp_idatom_sitehem " geom_bond1_geom_bond.atom_site_auth_seq_id_1_atom_site.auth_seq_idatom_sitem  geom_bond1_geom_bond.atom_site_id_1_atom_site.idatom_siteom1 # geom_bond1_geom_bond.atom_site_label_alt_id_1_atom_site.label_alt_idatom_siteche $ geom_bond1_geom_bond.atom_site_label_comp_id_1_atom_site.label_comp_idatom_siten $ geom_bond1_geom_bond.atom_site_label_atom_id_1_atom_site.label_atom_idatom_siter # geom_bond1_geom_bond.atom_site_label_seq_id_1_atom_site.label_seq_idatom_siteid_ $ geom_bond1_geom_bond.atom_site_label_asym_id_1_atom_site.label_asym_idatom_site # geom_bond2_geom_bond.atom_site_auth_asym_id_2_atom_site.auth_asym_idatom_site # geom_bond2_geom_bond.atom_site_auth_atom_id_2_atom_site.auth_atom_idatom_siteato # geom_bond2_geom_bond.atom_site_auth_comp_id_2_atom_site.auth_comp_idatom_siteemi " geom_bond2_geom_bond.atom_site_auth_seq_id_2_atom_site.auth_seq_idatom_sites  geom_bond2_geom_bond.atom_site_id_2_atom_site.idatom_siteita # geom_bond2_geom_bond.atom_site_label_alt_id_2_atom_site.label_alt_idatom_site $ geom_bond2_geom_bond.atom_site_label_comp_id_2_atom_site.label_comp_idatom_sitey $ geom_bond2_geom_bond.atom_site_label_atom_id_2_atom_site.label_atom_idatom_siten # geom_bond2_geom_bond.atom_site_label_seq_id_2_atom_site.label_seq_idatom_site.nu $ geom_bond2_geom_bond.atom_site_label_asym_id_2_atom_site.label_asym_idatom_site & geom_contact1_geom_contact.atom_site_auth_asym_id_1_atom_site.auth_asym_idatom_sitef & geom_contact1_geom_contact.atom_site_auth_atom_id_1_atom_site.auth_atom_idatom_sitei & geom_contact1_geom_contact.atom_site_auth_comp_id_1_atom_site.auth_comp_idatom_siten % geom_contact1_geom_contact.atom_site_auth_seq_id_1_atom_site.auth_seq_idatom_siteddi  geom_contact1_geom_contact.atom_site_id_1_atom_site.idatom_sitei & geom_contact1_geom_contact.atom_site_label_alt_id_1_atom_site.label_alt_idatom_sited ' geom_contact1_geom_contact.atom_site_label_comp_id_1_atom_site.label_comp_idatom_sitern_ ' geom_contact1_geom_contact.atom_site_label_atom_id_1_atom_site.label_atom_idatom_siteffr & geom_contact1_geom_contact.atom_site_label_seq_id_1_atom_site.label_seq_idatom_siteo ' geom_contact1_geom_contact.atom_site_label_asym_id_1_atom_site.label_asym_idatom_siteref & geom_contact2_geom_contact.atom_site_auth_asym_id_2_atom_site.auth_asym_idatom_site & geom_contact2_geom_contact.atom_site_auth_atom_id_2_atom_site.auth_atom_idatom_sitef & geom_contact2_geom_contact.atom_site_auth_comp_id_2_atom_site.auth_comp_idatom_sites % geom_contact2_geom_contact.atom_site_auth_seq_id_2_atom_site.auth_seq_idatom_sitety_  geom_contact2_geom_contact.atom_site_id_2_atom_site.idatom_sitei & geom_contact2_geom_contact.atom_site_label_alt_id_2_atom_site.label_alt_idatom_site ' geom_contact2_geom_contact.atom_site_label_comp_id_2_atom_site.label_comp_idatom_sitety_ ' geom_contact2_geom_contact.atom_site_label_atom_id_2_atom_site.label_atom_idatom_site_en & geom_contact2_geom_contact.atom_site_label_seq_id_2_atom_site.label_seq_idatom_sited ' geom_contact2_geom_contact.atom_site_label_asym_id_2_atom_site.label_asym_idatom_site $ geom_hbond1_geom_hbond.atom_site_auth_asym_id_A_atom_site.auth_asym_idatom_site_ $ geom_hbond1_geom_hbond.atom_site_auth_atom_id_A_atom_site.auth_atom_idatom_site_ $ geom_hbond1_geom_hbond.atom_site_auth_comp_id_A_atom_site.auth_comp_idatom_sitet # geom_hbond1_geom_hbond.atom_site_auth_seq_id_A_atom_site.auth_seq_idatom_site  geom_hbond1_geom_hbond.atom_site_id_A_atom_site.idatom_site $ geom_hbond1_geom_hbond.atom_site_label_alt_id_A_atom_site.label_alt_idatom_sitet % geom_hbond1_geom_hbond.atom_site_label_comp_id_A_atom_site.label_comp_idatom_sitel_i % geom_hbond1_geom_hbond.atom_site_label_atom_id_A_atom_site.label_atom_idatom_sitecry $ geom_hbond1_geom_hbond.atom_site_label_seq_id_A_atom_site.label_seq_idatom_site % geom_hbond1_geom_hbond.atom_site_label_asym_id_A_atom_site.label_asym_idatom_site $ geom_hbond2_geom_hbond.atom_site_auth_asym_id_D_atom_site.auth_asym_idatom_site $ geom_hbond2_geom_hbond.atom_site_auth_atom_id_D_atom_site.auth_atom_idatom_site $ geom_hbond2_geom_hbond.atom_site_auth_comp_id_D_atom_site.auth_comp_idatom_site # geom_hbond2_geom_hbond.atom_site_auth_seq_id_D_atom_site.auth_seq_idatom_siteeom  geom_hbond2_geom_hbond.atom_site_id_D_atom_site.idatom_site $ geom_hbond2_geom_hbond.atom_site_label_alt_id_D_atom_site.label_alt_idatom_site % geom_hbond2_geom_hbond.atom_site_label_comp_id_D_atom_site.label_comp_idatom_site % geom_hbond2_geom_hbond.atom_site_label_atom_id_D_atom_site.label_atom_idatom_site $ geom_hbond2_geom_hbond.atom_site_label_seq_id_D_atom_site.label_seq_idatom_site % geom_hbond2_geom_hbond.atom_site_label_asym_id_D_atom_site.label_asym_idatom_site $ geom_hbond3_geom_hbond.atom_site_auth_asym_id_H_atom_site.auth_asym_idatom_site $ geom_hbond3_geom_hbond.atom_site_auth_atom_id_H_atom_site.auth_atom_idatom_site $ geom_hbond3_geom_hbond.atom_site_auth_comp_id_H_atom_site.auth_comp_idatom_site # geom_hbond3_geom_hbond.atom_site_auth_seq_id_H_atom_site.auth_seq_idatom_siteeom  geom_hbond3_geom_hbond.atom_site_id_H_atom_site.idatom_site $ geom_hbond3_geom_hbond.atom_site_label_alt_id_H_atom_site.label_alt_idatom_site % geom_hbond3_geom_hbond.atom_site_label_comp_id_H_atom_site.label_comp_idatom_site % geom_hbond3_geom_hbond.atom_site_label_atom_id_H_atom_site.label_atom_idatom_site $ geom_hbond3_geom_hbond.atom_site_label_seq_id_H_atom_site.label_seq_idatom_site % geom_hbond3_geom_hbond.atom_site_label_asym_id_H_atom_site.label_asym_idatom_site & geom_torsion1_geom_torsion.atom_site_auth_asym_id_1_atom_site.auth_asym_idatom_site & geom_torsion1_geom_torsion.atom_site_auth_atom_id_1_atom_site.auth_atom_idatom_site & geom_torsion1_geom_torsion.atom_site_auth_comp_id_1_atom_site.auth_comp_idatom_site % geom_torsion1_geom_torsion.atom_site_auth_seq_id_1_atom_site.auth_seq_idatom_siteang  geom_torsion1_geom_torsion.atom_site_id_1_atom_site.idatom_sitem & geom_torsion1_geom_torsion.atom_site_label_alt_id_1_atom_site.label_alt_idatom_sitem ' geom_torsion1_geom_torsion.atom_site_label_comp_id_1_atom_site.label_comp_idatom_siteang ' geom_torsion1_geom_torsion.atom_site_label_atom_id_1_atom_site.label_atom_idatom_siteeom & geom_torsion1_geom_torsion.atom_site_label_seq_id_1_atom_site.label_seq_idatom_site_ ' geom_torsion1_geom_torsion.atom_site_label_asym_id_1_atom_site.label_asym_idatom_siteato & geom_torsion2_geom_torsion.atom_site_auth_asym_id_2_atom_site.auth_asym_idatom_sitei & geom_torsion2_geom_torsion.atom_site_auth_atom_id_2_atom_site.auth_atom_idatom_sitea & geom_torsion2_geom_torsion.atom_site_auth_comp_id_2_atom_site.auth_comp_idatom_sitem % geom_torsion2_geom_torsion.atom_site_auth_seq_id_2_atom_site.auth_seq_idatom_site_al  geom_torsion2_geom_torsion.atom_site_id_2_atom_site.idatom_sitea & geom_torsion2_geom_torsion.atom_site_label_alt_id_2_atom_site.label_alt_idatom_site_ ' geom_torsion2_geom_torsion.atom_site_label_comp_id_2_atom_site.label_comp_idatom_siteabe ' geom_torsion2_geom_torsion.atom_site_label_atom_id_2_atom_site.label_atom_idatom_siteym_ & geom_torsion2_geom_torsion.atom_site_label_seq_id_2_atom_site.label_seq_idatom_sitem ' geom_torsion2_geom_torsion.atom_site_label_asym_id_2_atom_site.label_asym_idatom_siteato & geom_torsion3_geom_torsion.atom_site_auth_asym_id_3_atom_site.auth_asym_idatom_site & geom_torsion3_geom_torsion.atom_site_auth_atom_id_3_atom_site.auth_atom_idatom_site & geom_torsion3_geom_torsion.atom_site_auth_comp_id_3_atom_site.auth_comp_idatom_siteg % geom_torsion3_geom_torsion.atom_site_auth_seq_id_3_atom_site.auth_seq_idatom_siteom_  geom_torsion3_geom_torsion.atom_site_id_3_atom_site.idatom_site & geom_torsion3_geom_torsion.atom_site_label_alt_id_3_atom_site.label_alt_idatom_sitem ' geom_torsion3_geom_torsion.atom_site_label_comp_id_3_atom_site.label_comp_idatom_site2_g ' geom_torsion3_geom_torsion.atom_site_label_atom_id_3_atom_site.label_atom_idatom_sitem_c & geom_torsion3_geom_torsion.atom_site_label_seq_id_3_atom_site.label_seq_idatom_sitec ' geom_torsion3_geom_torsion.atom_site_label_asym_id_3_atom_site.label_asym_idatom_sitenta & geom_torsion4_geom_torsion.atom_site_auth_asym_id_4_atom_site.auth_asym_idatom_sitea & geom_torsion4_geom_torsion.atom_site_auth_atom_id_4_atom_site.auth_atom_idatom_sitea & geom_torsion4_geom_torsion.atom_site_auth_comp_id_4_atom_site.auth_comp_idatom_sitea % geom_torsion4_geom_torsion.atom_site_auth_seq_id_4_atom_site.auth_seq_idatom_sitel_c  geom_torsion4_geom_torsion.atom_site_id_4_atom_site.idatom_sitec & geom_torsion4_geom_torsion.atom_site_label_alt_id_4_atom_site.label_alt_idatom_sitee ' geom_torsion4_geom_torsion.atom_site_label_comp_id_4_atom_site.label_comp_idatom_sitem_c ' geom_torsion4_geom_torsion.atom_site_label_atom_id_4_atom_site.label_atom_idatom_sitem_c & geom_torsion4_geom_torsion.atom_site_label_seq_id_4_atom_site.label_seq_idatom_sitec ' geom_torsion4_geom_torsion.atom_site_label_asym_id_4_atom_site.label_asym_idatom_sitenta journal1_journal.entry_id_entry.identry  phasing_MAD1_phasing_MAD.entry_id_entry.identryaphasing_MAD_clust1_phasing_MAD_clust.expt_id_phasing_MAD_expt.idphasing_MAD_exptphasing_MAD_ratio1_phasing_MAD_ratio.clust_id_phasing_MAD_clust.idphasing_MAD_clust_phasing_MAD_ratio2_phasing_MAD_ratio.expt_id_phasing_MAD_expt.idphasing_MAD_exptphasing_MAD_ratio3_phasing_MAD_ratio.wavelength_1_phasing_MAD_set.wavelengthphasing_MAD_setlphasing_MAD_ratio4_phasing_MAD_ratio.wavelength_2_phasing_MAD_set.wavelengthphasing_MAD_set_phasing_MAD_set1_phasing_MAD_set.clust_id_phasing_MAD_clust.idphasing_MAD_clustlphasing_MAD_set2_phasing_MAD_set.expt_id_phasing_MAD_expt.idphasing_MAD_expt phasing_MAD_set3_phasing_MAD_set.set_id_phasing_set.idphasing_setm_i  phasing_MIR1_phasing_MIR.entry_id_entry.identry_ phasing_MIR_der1_phasing_MIR_der.der_set_id_phasing_set.idphasing_seteom phasing_MIR_der2_phasing_MIR_der.native_set_id_phasing_set.idphasing_setphasing_MIR_der_refln1_phasing_MIR_der_refln.der_id_phasing_MIR_der.idphasing_MIR_derd.a phasing_MIR_der_refln2_phasing_MIR_der_refln.set_id_phasing_set.idphasing_setd.aphasing_MIR_der_shell1_phasing_MIR_der_shell.der_id_phasing_MIR_der.idphasing_MIR_derom_& phasing_MIR_der_site1_phasing_MIR_der_site.atom_type_symbol_atom_type.symbolatom_typeitephasing_MIR_der_site2_phasing_MIR_der_site.der_id_phasing_MIR_der.idphasing_MIR_derb phasing_averaging1_phasing_averaging.entry_id_entry.identry_ phasing_isomorphous1_phasing_isomorphous.entry_id_entry.identry phasing_set_refln1_phasing_set_refln.set_id_phasing_set.idphasing_set publ1_publ.entry_id_entry.identry_D_ publ_manuscript_incl1_publ_manuscript_incl.entry_id_entry.identryaut refine1_refine.entry_id_entry.identry refine_analyze1_refine_analyze.entry_id_entry.identryrefine_ls_restr_type1_refine_ls_restr_type.type_refine_ls_restr.typerefine_ls_restrrefln1_refln.wavelength_id_diffrn_radiation_wavelength.iddiffrn_radiation_wavelength refln2_refln.crystal_id_exptl_crystal.idexptl_crystaltom refln3_refln.scale_group_code_reflns_scale.group_codereflns_scale.la reflns1_reflns.entry_id_entry.identryhbo software1_software.citation_id_citation.idcitation struct1_struct.entry_id_entry.identrytom  struct_asym1_struct_asym.entity_id_entity.identity.a struct_biol_gen1_struct_biol_gen.asym_id_struct_asym.idstruct_asym3_ struct_biol_gen2_struct_biol_gen.biol_id_struct_biol.idstruct_biol struct_biol_keywords1_struct_biol_keywords.biol_id_struct_biol.idstruct_biol struct_biol_view1_struct_biol_view.biol_id_struct_biol.idstruct_biol  struct_conf1_struct_conf.beg_auth_asym_id_atom_site.auth_asym_idatom_site  struct_conf1_struct_conf.beg_auth_comp_id_atom_site.auth_comp_idatom_site  struct_conf1_struct_conf.beg_auth_seq_id_atom_site.auth_seq_idatom_site  struct_conf1_struct_conf.beg_label_comp_id_atom_site.label_comp_idatom_site  struct_conf1_struct_conf.beg_label_seq_id_atom_site.label_seq_idatom_sitetom  struct_conf1_struct_conf.beg_label_asym_id_atom_site.label_asym_idatom_sitea  struct_conf2_struct_conf.end_auth_asym_id_atom_site.auth_asym_idatom_sitesit  struct_conf2_struct_conf.end_auth_comp_id_atom_site.auth_comp_idatom_site_1_  struct_conf2_struct_conf.end_auth_seq_id_atom_site.auth_seq_idatom_sitet  struct_conf2_struct_conf.end_label_comp_id_atom_site.label_comp_idatom_site_  struct_conf2_struct_conf.end_label_seq_id_atom_site.label_seq_idatom_sitel_a  struct_conf2_struct_conf.end_label_asym_id_atom_site.label_asym_idatom_sitee struct_conf3_struct_conf.conf_type_id_struct_conf_type.idstruct_conf_typersi  struct_conn1_struct_conn.ptnr1_auth_asym_id_atom_site.auth_asym_idatom_siten  struct_conn1_struct_conn.ptnr1_auth_atom_id_atom_site.auth_atom_idatom_sitem  struct_conn1_struct_conn.ptnr1_auth_comp_id_atom_site.auth_comp_idatom_site  struct_conn1_struct_conn.ptnr1_auth_seq_id_atom_site.auth_seq_idatom_site  struct_conn1_struct_conn.ptnr1_label_alt_id_atom_site.label_alt_idatom_sitea   struct_conn1_struct_conn.ptnr1_label_comp_id_atom_site.label_comp_idatom_sitem_s   struct_conn1_struct_conn.ptnr1_label_atom_id_atom_site.label_atom_idatom_sitetom  struct_conn1_struct_conn.ptnr1_label_seq_id_atom_site.label_seq_idatom_site   struct_conn1_struct_conn.ptnr1_label_asym_id_atom_site.label_asym_idatom_sitete_  struct_conn2_struct_conn.ptnr2_auth_asym_id_atom_site.auth_asym_idatom_sited  struct_conn2_struct_conn.ptnr2_auth_atom_id_atom_site.auth_atom_idatom_sitel  struct_conn2_struct_conn.ptnr2_auth_comp_id_atom_site.auth_comp_idatom_site_  struct_conn2_struct_conn.ptnr2_auth_seq_id_atom_site.auth_seq_idatom_sitel_a  struct_conn2_struct_conn.ptnr2_label_alt_id_atom_site.label_alt_idatom_site_   struct_conn2_struct_conn.ptnr2_label_comp_id_atom_site.label_comp_idatom_siten.a   struct_conn2_struct_conn.ptnr2_label_atom_id_atom_site.label_atom_idatom_sitersi  struct_conn2_struct_conn.ptnr2_label_seq_id_atom_site.label_seq_idatom_sitee   struct_conn2_struct_conn.ptnr2_label_asym_id_atom_site.label_asym_idatom_siteion struct_conn3_struct_conn.conn_type_id_struct_conn_type.idstruct_conn_typersi struct_keywords1_struct_keywords.entry_id_entry.identry struct_mon_details1_struct_mon_details.entry_id_entry.identrysit struct_mon_nucl1_struct_mon_nucl.auth_asym_id_atom_site.auth_asym_idatom_site_id struct_mon_nucl1_struct_mon_nucl.auth_comp_id_atom_site.auth_comp_idatom_siteel_ struct_mon_nucl1_struct_mon_nucl.auth_seq_id_atom_site.auth_seq_idatom_sitei struct_mon_nucl1_struct_mon_nucl.label_alt_id_atom_site.label_alt_idatom_site_4_ struct_mon_nucl1_struct_mon_nucl.label_comp_id_atom_site.label_comp_idatom_sitei struct_mon_nucl1_struct_mon_nucl.label_seq_id_atom_site.label_seq_idatom_site_co struct_mon_nucl1_struct_mon_nucl.label_asym_id_atom_site.label_asym_idatom_sitet struct_mon_prot1_struct_mon_prot.auth_asym_id_atom_site.auth_asym_idatom_siteite struct_mon_prot1_struct_mon_prot.auth_comp_id_atom_site.auth_comp_idatom_site_4_ struct_mon_prot1_struct_mon_prot.auth_seq_id_atom_site.auth_seq_idatom_sitec struct_mon_prot1_struct_mon_prot.label_alt_id_atom_site.label_alt_idatom_siteite struct_mon_prot1_struct_mon_prot.label_comp_id_atom_site.label_comp_idatom_sitea struct_mon_prot1_struct_mon_prot.label_seq_id_atom_site.label_seq_idatom_sitersi struct_mon_prot1_struct_mon_prot.label_asym_id_atom_site.label_asym_idatom_sitel! struct_mon_prot_cis1_struct_mon_prot_cis.auth_asym_id_atom_site.auth_asym_idatom_site! struct_mon_prot_cis1_struct_mon_prot_cis.auth_comp_id_atom_site.auth_comp_idatom_site  struct_mon_prot_cis1_struct_mon_prot_cis.auth_seq_id_atom_site.auth_seq_idatom_site! struct_mon_prot_cis1_struct_mon_prot_cis.label_alt_id_atom_site.label_alt_idatom_siteng_" struct_mon_prot_cis1_struct_mon_prot_cis.label_comp_id_atom_site.label_comp_idatom_sites! struct_mon_prot_cis1_struct_mon_prot_cis.label_seq_id_atom_site.label_seq_idatom_site" struct_mon_prot_cis1_struct_mon_prot_cis.label_asym_id_atom_site.label_asym_idatom_site_$ struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_auth_asym_id_atom_site.auth_asym_idatom_sitea$ struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_auth_comp_id_atom_site.auth_comp_idatom_site.# struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_auth_seq_id_atom_site.auth_seq_idatom_site$ struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_label_alt_id_atom_site.label_alt_idatom_site% struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_label_comp_id_atom_site.label_comp_idatom_sitehas$ struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_label_seq_id_atom_site.label_seq_idatom_site_% struct_ncs_dom_lim1_struct_ncs_dom_lim.beg_label_asym_id_atom_site.label_asym_idatom_siteer_$ struct_ncs_dom_lim2_struct_ncs_dom_lim.end_auth_asym_id_atom_site.auth_asym_idatom_site_$ struct_ncs_dom_lim2_struct_ncs_dom_lim.end_auth_comp_id_atom_site.auth_comp_idatom_sitep# struct_ncs_dom_lim2_struct_ncs_dom_lim.end_auth_seq_id_atom_site.auth_seq_idatom_sitey_i$ struct_ncs_dom_lim2_struct_ncs_dom_lim.end_label_alt_id_atom_site.label_alt_idatom_site% struct_ncs_dom_lim2_struct_ncs_dom_lim.end_label_comp_id_atom_site.label_comp_idatom_sitenus$ struct_ncs_dom_lim2_struct_ncs_dom_lim.end_label_seq_id_atom_site.label_seq_idatom_site% struct_ncs_dom_lim2_struct_ncs_dom_lim.end_label_asym_id_atom_site.label_asym_idatom_site_restruct_ncs_dom_lim3_struct_ncs_dom_lim.dom_id_struct_ncs_dom.idstruct_ncs_domlenstruct_ncs_ens_gen1_struct_ncs_ens_gen.dom_id_1_struct_ncs_dom.idstruct_ncs_domystruct_ncs_ens_gen2_struct_ncs_ens_gen.dom_id_2_struct_ncs_dom.idstruct_ncs_domastruct_ncs_ens_gen3_struct_ncs_ens_gen.ens_id_struct_ncs_ens.idstruct_ncs_ensstruct_ncs_ens_gen4_struct_ncs_ens_gen.oper_id_struct_ncs_oper.idstruct_ncs_oper  struct_ref1_struct_ref.entity_id_entity.identity  struct_ref2_struct_ref.biol_id_struct_biol.idstruct_biolstruct_ref_seq1_struct_ref_seq.seq_align_beg_entity_poly_seq.numentity_poly_seqdstruct_ref_seq2_struct_ref_seq.seq_align_end_entity_poly_seq.numentity_poly_seqs struct_ref_seq3_struct_ref_seq.ref_id_struct_ref.idstruct_refol_ struct_ref_seq_dif1_struct_ref_seq_dif.db_mon_id_chem_comp.idchem_compat struct_ref_seq_dif2_struct_ref_seq_dif.mon_id_chem_comp.idchem_compostruct_ref_seq_dif3_struct_ref_seq_dif.seq_num_entity_poly_seq.numentity_poly_seqatostruct_ref_seq_dif4_struct_ref_seq_dif.align_id_struct_ref_seq.align_idstruct_ref_seql_c, struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_auth_atom_id_atom_site.auth_atom_idatom_site+ struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_auth_seq_id_atom_site.auth_seq_idatom_site- struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_label_atom_id_atom_site.label_atom_idatom_siteonf, struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_label_seq_id_atom_site.label_seq_idatom_siteo, struct_sheet_hbond2_struct_sheet_hbond.range_1_end_auth_atom_id_atom_site.auth_atom_idatom_sitet+ struct_sheet_hbond2_struct_sheet_hbond.range_1_end_auth_seq_id_atom_site.auth_seq_idatom_site- struct_sheet_hbond2_struct_sheet_hbond.range_1_end_label_atom_id_atom_site.label_atom_idatom_sitenf3, struct_sheet_hbond2_struct_sheet_hbond.range_1_end_label_seq_id_atom_site.label_seq_idatom_sitea, struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_auth_atom_id_atom_site.auth_atom_idatom_sitet+ struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_auth_seq_id_atom_site.auth_seq_idatom_sitem_s- struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_label_atom_id_atom_site.label_atom_idatom_site, struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_label_seq_id_atom_site.label_seq_idatom_siter, struct_sheet_hbond4_struct_sheet_hbond.range_2_end_auth_atom_id_atom_site.auth_atom_idatom_sitel+ struct_sheet_hbond4_struct_sheet_hbond.range_2_end_auth_seq_id_atom_site.auth_seq_idatom_sitetom- struct_sheet_hbond4_struct_sheet_hbond.range_2_end_label_atom_id_atom_site.label_atom_idatom_sitetom, struct_sheet_hbond4_struct_sheet_hbond.range_2_end_label_seq_id_atom_site.label_seq_idatom_site struct_sheet_hbond5_struct_sheet_hbond.sheet_id_struct_sheet.idstruct_sheetstruct_sheet_hbond6_struct_sheet_hbond.range_id_1_struct_sheet_range.idstruct_sheet_rangetrustruct_sheet_hbond7_struct_sheet_hbond.range_id_2_struct_sheet_range.idstruct_sheet_rangect_ struct_sheet_order1_struct_sheet_order.sheet_id_struct_sheet.idstruct_sheet_struct_sheet_order2_struct_sheet_order.range_id_1_struct_sheet_range.idstruct_sheet_range2_lstruct_sheet_order3_struct_sheet_order.range_id_2_struct_sheet_range.idstruct_sheet_rangeid_$ struct_sheet_range1_struct_sheet_range.beg_auth_asym_id_atom_site.auth_asym_idatom_sitel$ struct_sheet_range1_struct_sheet_range.beg_auth_comp_id_atom_site.auth_comp_idatom_site_# struct_sheet_range1_struct_sheet_range.beg_auth_seq_id_atom_site.auth_seq_idatom_site% struct_sheet_range1_struct_sheet_range.beg_label_comp_id_atom_site.label_comp_idatom_sitect_$ struct_sheet_range1_struct_sheet_range.beg_label_seq_id_atom_site.label_seq_idatom_sitel% struct_sheet_range1_struct_sheet_range.beg_label_asym_id_atom_site.label_asym_idatom_site_id$ struct_sheet_range2_struct_sheet_range.end_auth_asym_id_atom_site.auth_asym_idatom_site.$ struct_sheet_range2_struct_sheet_range.end_auth_comp_id_atom_site.auth_comp_idatom_sitec# struct_sheet_range2_struct_sheet_range.end_auth_seq_id_atom_site.auth_seq_idatom_sitetom% struct_sheet_range2_struct_sheet_range.end_label_comp_id_atom_site.label_comp_idatom_site$ struct_sheet_range2_struct_sheet_range.end_label_seq_id_atom_site.label_seq_idatom_site% struct_sheet_range2_struct_sheet_range.end_label_asym_id_atom_site.label_asym_idatom_site struct_sheet_range3_struct_sheet_range.sheet_id_struct_sheet.idstruct_sheet struct_sheet_topology1_struct_sheet_topology.sheet_id_struct_sheet.idstruct_sheettru!struct_sheet_topology2_struct_sheet_topology.range_id_1_struct_sheet_range.idstruct_sheet_ranger!struct_sheet_topology3_struct_sheet_topology.range_id_2_struct_sheet_range.idstruct_sheet_rangeb struct_site_gen1_struct_site_gen.auth_asym_id_atom_site.auth_asym_idatom_siterot struct_site_gen1_struct_site_gen.auth_atom_id_atom_site.auth_atom_idatom_sitect_ struct_site_gen1_struct_site_gen.auth_comp_id_atom_site.auth_comp_idatom_siteis1 struct_site_gen1_struct_site_gen.auth_seq_id_atom_site.auth_seq_idatom_sitep struct_site_gen1_struct_site_gen.label_alt_id_atom_site.label_alt_idatom_sitetru struct_site_gen1_struct_site_gen.label_comp_id_atom_site.label_comp_idatom_site struct_site_gen1_struct_site_gen.label_atom_id_atom_site.label_atom_idatom_site struct_site_gen1_struct_site_gen.label_seq_id_atom_site.label_seq_idatom_site struct_site_gen1_struct_site_gen.label_asym_id_atom_site.label_asym_idatom_sites struct_site_gen2_struct_site_gen.site_id_struct_site.idstruct_siteit struct_site_keywords1_struct_site_keywords.site_id_struct_site.idstruct_site struct_site_view1_struct_site_view.site_id_struct_site.idstruct_site symmetry1_symmetry.entry_id_entry.identry child_category_idlink_group_idchild_nameparent_nameparent_category_idm_lindex_0index_1index_2index_3index_4index_5index_6 mmcif_std.dicm_l       datablockdictionarydictionary_historysub_categorycategory_group_listitem_type_listitem_units_listitem_units_conversioncategorycategory_keycategory_groupcategory_examplesitem_descriptionitemitem_relateditem_sub_categoryitem_typeitem_type_conditionsitem_unitsitem_rangeitem_aliasesitem_examplesitem_linkeditem_enumerationitem_dependentitem_defaultpdbx_item_linked_grouppdbx_item_linked_group_list§Ãé>¢X–ù³Ï ð\Soç[ .#&ö( *Ü,E.”.g/V1ruct_ncs_dom_lim2_struct_ncs_dom_lim.end_label_asym_id_atom_site.label_asym_idatom_site_restruct_ncs_dom_lim3_struct_ncs_dom_lim.dom_id_struct_ncs_dom.idstruct_ncs_domlenstruct_ncs_ens_gen1_struct_ncs_ens_gen.dom_id_1_struct_ncs_dom.idstruct_ncs_domystruct_ncs_ens_gen2_struct_ncs_ens_gen.dom_id_2_struct_ncs_dom.idstruct_ncs_domastruct_ncs_ens_gen3_struct_ncs_ens_gen.ens_id_struct_ncs_ens.idstruct_ncs_ensstruct_ncs_ens_gen4_struct_ncs_ens_gen.oper_id_struct_ncs_oper.idstruct_ncs_oper  struct_ref1_struct_ref.entity_id_entity.identity  struct_ref2_struct_ref.biol_id_struct_biol.idstruct_biolstruct_ref_seq1_struct_ref_seq.seq_align_beg_entity_poly_seq.numentity_poly_seqdstruct_ref_seq2_struct_ref_seq.seq_align_end_entity_poly_seq.numentity_poly_seqs struct_ref_seq3_struct_ref_seq.ref_id_struct_ref.idstruct_refol_ struct_ref_seq_dif1_struct_ref_seq_dif.db_mon_id_chem_comp.idchem_compat struct_ref_seq_dif2_struct_ref_seq_dif.mon_id_chem_comp.idchem_compostruct_ref_seq_dif3_struct_ref_seq_dif.seq_num_entity_poly_seq.numentity_poly_seqatostruct_ref_seq_dif4_struct_ref_seq_dif.align_id_struct_ref_seq.align_idstruct_ref_seql_c, struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_auth_atom_id_atom_site.auth_atom_idatom_site+ struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_auth_seq_id_atom_site.auth_seq_idatom_site- struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_label_atom_id_atom_site.label_atom_idatom_siteonf, struct_sheet_hbond1_struct_sheet_hbond.range_1_beg_label_seq_id_atom_site.label_seq_idatom_siteo, struct_sheet_hbond2_struct_sheet_hbond.range_1_end_auth_atom_id_atom_site.auth_atom_idatom_sitet+ struct_sheet_hbond2_struct_sheet_hbond.range_1_end_auth_seq_id_atom_site.auth_seq_idatom_site- struct_sheet_hbond2_struct_sheet_hbond.range_1_end_label_atom_id_atom_site.label_atom_idatom_sitenf3, struct_sheet_hbond2_struct_sheet_hbond.range_1_end_label_seq_id_atom_site.label_seq_idatom_sitea, struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_auth_atom_id_atom_site.auth_atom_idatom_sitet+ struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_auth_seq_id_atom_site.auth_seq_idatom_sitem_s- struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_label_atom_id_atom_site.label_atom_idatom_site, struct_sheet_hbond3_struct_sheet_hbond.range_2_beg_label_seq_id_atom_site.label_seq_idatom_siter, struct_sheet_hbond4_struct_sheet_hbond.range_2_end_auth_atom_id_atom_site.auth_atom_idatom_sitel+ struct_sheet_hbond4_struct_sheet_hbond.range_2_end_auth_seq_id_atom_site.auth_seq_idatom_sitetom- struct_sheet_hbond4_struct_sheet_hbond.range_2_end_label_atom_id_atom_site.label_atom_idatom_sitetom, struct_sheet_hbond4_struct_sheet_hbond.range_2_end_label_seq_id_atom_site.label_seq_idatom_site struct_sheet_hbond5_struct_sheet_hbond.sheet_id_struct_sheet.idstruct_sheetstruct_sheet_hbond6_struct_sheet_hbond.range_id_1_struct_sheet_range.idstruct_sheet_rangetrustruct_sheet_hbond7_struct_sheet_hbond.range_id_2_struct_sheet_range.idstruct_sheet_rangect_ struct_sheet_order1_struct_sheet_order.sheet_id_struct_sheet.idstruct_sheet_struct_sheet_order2_struct_sheet_order.range_id_1_struct_sheet_range.idstruct_sheet_range2_lstruct_sheet_order3_struct_sheet_order.range_id_2_struct_sheet_range.idstruct_sheet_rangeid_$ struct_sheet_range1_struct_sheet_range.beg_auth_asym_id_atom_site.auth_asym_idatom_sitel$ struct_sheet_range1_struct_sheet_range.beg_auth_comp_id_atom_site.auth_comp_idatom_site_# struct_sheet_range1_struct_sheet_range.beg_auth_seq_id_atom_site.auth_seq_idatom_site% struct_sheet_range1_struct_sheet_range.beg_label_comp_id_atom_site.label_comp_idatom_sitect_$ struct_sheet_range1_struct_sheet_range.beg_label_seq_id_atom_site.label_seq_idatom_sitel% struct_sheet_range1_struct_sheet_range.beg_label_asym_id_atom_site.label_asym_idatom_site_id$ struct_sheet_range2_struct_sheet_range.end_auth_asym_id_atom_site.auth_asym_idatom_site.$ struct_sheet_range2_struct_sheet_range.end_auth_comp_id_atom_site.auth_comp_idatom_sitec# struct_sheet_range2_struct_sheet_range.end_auth_seq_id_atom_site.auth_seq_idatom_sitetom% struct_sheet_range2_stru     $ehŒ  ” ˜´ ÀÈ ÌÜ ä ìô    00@ D H L((t „Œ ˜° ´ ¸ ¼PP TT`^`À?@TTT),€ÛÜ\ì``LRT il UXdNP´óô¨ ž H Ÿ è Y\D 78| y|ø óôìklXGH Ž0  <EH„{|>@@=@€qtô     ÀÀ`ëìLÑÔ ©¬Ì¢¤p±´$´bdñô ý QT`¢¤ „ „ ˆ_`è ø68@HY\¤'(ÌŽ\vxÔ»¼ØØhQT¼  \ ]`¼‹ŒHPP˜ ÛÜ|›œ¤¤¼¢¤`ËÌ,éì ),D WXœ ¤¤@np°ÈÈxÁÄ<óô0#$Täšœ€!$¤ëìíð€ âäd JL° €€0 ý0„„´ Ä$$èST<íð,ÀÀì[\HÚÜ$((L¢¤ðëìÜ™œxkläÖØ¼}€< T-0„KLМœl9<¨ÇÈpùülÁÄ08 M P ˆšœ$ÇÈ ìVX D€€ Ä ad (OP x§¨ ?@ `ÿ*+ `Y\ ¼qt 0ÜÜ ÏÐ ÜTT 0  4  8  <%( d  t |  €   ˜    ¨ ¸  ¼  À  ÄÓÔ ˜üü ”¦¨ <Þà GH d‚„ è_` H—˜ àcd D›œ àÙÜ ¼±´ pGH ¸  ¼  À  Ä à ì ô  ø       8  <  @  Dfh ¬hh ŠŒ  ^` y| |vx ô“” ˆll ô „ ®° 4 £¤ Ø xx P dd ´ il tt ” vx ÛÜ è §¨ [\ ì]` Lxx Ä Til À  Ä  È  Ì&( ô        (  0 8 L  P  T  Xqt ̇ˆ T€ Ô“” h€€ è”” |ÆÈ Dll °\\ Z\ h}€ èst \]` ¼88 ô€€ t  x  |  €58 ¸  Ì Ô  Ø è  ð  ø        68 X68 58 È44 ü58 468 l<< ¨ST üST PRT ¤QT øRT LFH ”EH ÜQT 0FH xBD ¼AD BD D"$ h"$ Œ ¤ À Ü$$ #$ $9< `34 ”24 È è.0 np ˆll ônp d „$$ ¨ È>@ 68 @00 p  t  x  | ”   ¨  ¬ ¼  Ä  Ì Ô ð  ô  ø  ü24 014 d00 ”14 È24 ü24 014 d00 ”14 È24 ü14 014 d/0 ”00 Ä14 ø00 ( 00 X /0 ˆ /0 ¸ 00 è 14  14 P 00 € /0 ° 14 ä 24  24 L 14 € 00 ° 14 ä HH , GH t FH ¼ GH  HH L GH ” FH Ü GH $GH lGH ´EH üFH DFH ŒFH ÔEH EH dGH ¬GH ôFH <EH „?@ Ä@@ ?@ D?@ „CD È@@ ?@ H;< „<< À;< ü;< 8<< t;< °24 ä24 (( @(( h-0 ˜(( À*, ì/0 (( D*, p/0  -0 Ð/0 /0 0(( X(( €WX ØXX 0WX ˆWX àXX 8WX   ”  ˜  œ24 Ð  ä ì  ð       (  ,  0  4   @RT ”ëì €GH ÈúüÄâä¨ÇÈpðð`ÚÜ<©¬èöøàèž ˆÉÌT opÄ ÄĈ ¦¨0»¼ì88$.0TÊÌ ±´Ôä¿À¤PPô‚„x§¨ ¼¼ÜĘ̂@@èçèÐ00ÍÐÐbd4‚„¸âäœ78ÔNP$ N P tÙÜPÝà0ðð ààõøøáäÜר´ÍЄehì Œ­°<ÅȨ¨¬¾Àl ûüh <<¤ ïð” ¤ ˆˆ,wx¤QTøìì䟠„ÃÄHŸ èµ¸ æèˆ””  ¼•˜T€€ÔØÇÈ   À Ð ILMPlpõøh¤¤ ÉÌØðîðàèèÈçè°ñô¤çèŒþŒ³´@\MP¬=@ì24   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ux®„y|®wx®xwx®ðux®hy|®äwx®\wx®Ôux®Ly|®Èwx®@cd®¤qt®qt®Œcd®ðqt®dqt®Øop®Hop®¸mp®(qt®œop® qt®€op®ðop®`mp®Ðqt¯Dop¯´qt¯(cd¯Œil¯øwx¯pwx¯èeh¯Peh¯¸eh¯ cd¯„eh¯ìgh¯Tghcore-wrapper-v1.005-prod-src/dict-obj-file/include/0000755007671600274300000000000012231222116022127 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/include/DictDataInfo.h0000644007671600274300000000263512231222074024602 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /** ** \file DictDataInfo.h ** ** XML dictionary items class. */ #ifndef DICTDATAINFO_H #define DICTDATAINFO_H #include #include #include "DataInfo.h" #include "DictObjCont.h" class DictDataInfo : public DataInfo { public: DictDataInfo(const DictObjCont& dictObjCont); ~DictDataInfo(); void GetVersion(std::string& version); virtual const std::vector& GetCatNames(); const std::vector& GetItemsNames(); bool IsCatDefined(const std::string& catName) const; bool IsItemDefined(const std::string& itemName); const std::vector& GetCatKeys(const std::string& catName); const std::vector& GetCatAttribute(const std::string& catName, const std::string& refCatName, const std::string& refAttrName); const std::vector& GetItemAttribute(const std::string& itemName, const std::string& refCatName, const std::string& refAttrName); virtual void GetCatItemsNames(std::vector& itemsNames, const std::string& catName); virtual void GetParentCifItems(std::vector& parCifItems, const std::string& cifItemName); protected: const DictObjCont& _dictObjCont; private: void _GetDictVersion(std::string& dictVer); bool _isDictCategory(const std::string& category) const; }; #endif core-wrapper-v1.005-prod-src/dict-obj-file/include/DictObjContInfo.h0000644007671600274300000001072412231222074025265 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjContInfo.h ** ** \brief Header file for ObjContInfo, DictObjContInfo, CatObjContInfo, ** SubcatObjContInfo and ItemObjContInfo classes. */ #ifndef DICTOBJCONTINFO_H #define DICTOBJCONTINFO_H #include #include #include "Serializer.h" #include "rcsb_types.h" #include "CifString.h" /** ** \class ObjContInfo ** ** \brief Public class that represents a generic information class for the ** generic object container. ** ** This class represents a generic information class for the generic object ** container. It is intended to be used as a base class for information ** classes of object containers. It defines the names of categories and the ** names of items, that are used in attributes retrieval method of ObjCont ** class. */ class ObjContInfo { public: /** ** \class Item ** ** \brief Private class that represents an item. */ class Item { public: std::string descr; std::string itemName; }; /** ** \class Cat ** ** \brief Private class that represents a category. */ class Cat { public: std::string catName; std::string col1; bool nonDefaultValue; bool inheritance; std::vector items; }; std::string _objContInfoDescr; std::vector _cats; std::map, std::pair > _catMap; /** ** Utility method, not part of users public API, and will soon be ** removed. */ void AddCat(const std::string& catName); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void AddCat(const std::string& catName, const std::string& col1, const bool nonDefaultValue = false, const bool inheritance = false); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void AddItem(const std::string& descr, const std::string& itemName); /** ** Utility method, not part of users public API, and will soon be ** removed. */ unsigned int GetItemIndex(const std::string& catName, const std::string& itemName) const; /** ** Utility method, not part of users public API, and will soon be ** removed. */ std::pair GetItemIndices( const std::string& catName, const std::string& itemName) const; #ifndef VLAD_PYTHON_GLUE /** ** Utility method, not part of users public API, and will soon be ** removed. */ virtual ~ObjContInfo(); #endif protected: /** ** Utility method, not part of users public API, and will soon be ** removed. */ ObjContInfo(); private: std::vector::iterator currCat; }; /** ** \class DictObjContInfo ** ** \brief Private class that represents an information class for the ** dictionary object container. */ class DictObjContInfo : public ObjContInfo { public: static DictObjContInfo& GetInstance(); private: DictObjContInfo(); DictObjContInfo(const DictObjContInfo& in); ~DictObjContInfo(); DictObjContInfo& operator=(const DictObjContInfo& in); }; /** ** \class CatObjContInfo ** ** \brief Private class that represents an information class for the ** category object container. */ class CatObjContInfo : public ObjContInfo { public: static CatObjContInfo& GetInstance(); private: CatObjContInfo(); CatObjContInfo(const CatObjContInfo& in); ~CatObjContInfo(); CatObjContInfo& operator=(const CatObjContInfo& in); }; /** ** \class SubcatObjContInfo ** ** \brief Private class that represents an information class for the ** sub-category object container. */ class SubcatObjContInfo : public ObjContInfo { public: static SubcatObjContInfo& GetInstance(); private: SubcatObjContInfo(); SubcatObjContInfo(const SubcatObjContInfo& in); ~SubcatObjContInfo(); SubcatObjContInfo& operator=(const SubcatObjContInfo& in); }; /** ** \class ItemObjContInfo ** ** \brief Private class that represents an information class for the ** item object container. */ class ItemObjContInfo : public ObjContInfo { public: static ItemObjContInfo& GetInstance(); private: ItemObjContInfo(); ItemObjContInfo(const ItemObjContInfo& in); ~ItemObjContInfo(); ItemObjContInfo& operator=(const ItemObjContInfo& in); }; #endif // DICTOBJCONTINFO_H core-wrapper-v1.005-prod-src/dict-obj-file/include/DictObjFile.h0000644007671600274300000001273512231222074024431 0ustar vladimirrcsbdev/*$$FILE$$*/ /*$$VERSION$$*/ /*$$DATE$$*/ /*$$LICENSE$$*/ /*! ** \file DictObjFile.h ** ** \brief Header file for DictObjFile class. */ #ifndef DICTOBJFILE_H #define DICTOBJFILE_H #include "mapped_ptr_vector.h" #include "mapped_ptr_vector.C" #include "DictObjCont.h" #include "DicFile.h" /** ** \class DictObjFile ** ** \brief Public class that represents a dictionary object file. ** ** This class represents a dictionary object file. This file is a container ** of dictionary objects. Each dictionary object is a container of its ** attributes and of objects of type: item, sub-category and category. Each ** of those objects is a container of relevant attributes for that object ** type. This class provides methods for construction/destruction, building ** the dictionary object file from a dictionary, writing/reading dictionary ** object file to/from the persistent storage file, accessing the ** dictionaries and printing the content of the dictionary object file. */ class DictObjFile { public: /** ** Constructs a dictionary object file. ** ** \param[in] persStoreFileName - relative or absolute name of the ** persistent storage file ** \param[in] fileMode - optional parameter that indicates the dictionary ** object file mode. Possible values are read-only and create. Default ** is read mode. ** \param[in] verbose - optional parameter that indicates whether ** logging should be turned on (if true) or off (if false). ** If \e verbose is not specified, logging is turned off. ** \param[in] dictSdbFileName - optional parameter that indicates relative ** or absolute name of the SDB dictionary file. Must be specified if ** dictionary object file is in create mode. In read mode, the ** dictionary object file content is retrieved from the persistent ** storage file. In create mode its content will be built from the file ** specified by this parameter. ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception FileModeException - if dictionary object file is not in ** create mode ** \exception InvalidStateException - if dictionary and/or DDL file are ** specified for dictionary object file in read mode. ** \exception EmptyValueException - if dictionary and/or DDL file are ** not specified for dictionary object file in create mode. */ DictObjFile(const string& persStorFileName, const eFileMode fileMode = READ_MODE, const bool verbose = false, const string& dictSdbFileName = std::string()); /** ** Destructs a dictionary object file, by releasing all consumed ** resources. ** ** \param: Not applicable ** ** \return Not applicable ** ** \pre None ** ** \post None ** ** \exception: None */ ~DictObjFile(); /** ** Builds a dictionary object file from the dictionary. This method ** parses the dictionary, parses the DDL, verifies the dictionary ** against the DDL and constructs objects. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception FileModeException - if dictionary object file is not in ** create mode */ void Build(); /** ** Writes a dictionary object file to the persistent storage file. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception FileModeException - if dictionary object file is not in ** create mode */ void Write(); /** ** Reads a dictionary object file from the persistent storage file. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception FileModeException - if dictionary object file is not in ** read mode */ void Read(); /** ** Retrieves the number of dictionaries in the dictionary object file. ** ** \param: None ** ** \return The number of dictionaries in the dictionary object file. ** ** \pre None ** ** \post None ** ** \exception: None */ unsigned int GetNumDictionaries(); /** ** Retrieves dictionary names of the dictionaries in the dictionary ** object file. ** ** \param[out] dictNames - retrieved dictionary names ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void GetDictionaryNames(vector& dictNames); /** ** Retrieves a reference to the dictionary object. ** ** \param[in] dictName - dictionary name ** ** \return Reference to the dictionary object. ** ** \pre Dictionary with name \e dictName must be present ** ** \post None ** ** \exception NotFoundException - if dictionary with name \e dictName ** does not exist */ DictObjCont& GetDictObjCont(const string& dictName); /** ** Prints the content of the dictionary object file. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Print(); private: eFileMode _fileMode; bool _verbose; string _dictSdbFileName; DicFile* _dicFileP; Serializer& _ser; mapped_ptr_vector _dictionaries; DictObjCont* _currDictObjContP; }; #endif // DICTOBJFILE_H core-wrapper-v1.005-prod-src/dict-obj-file/include/DictParentChild.h0000644007671600274300000000155412231222074025311 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictParentChild.h ** ** \brief Header file for DictParentChild class. */ #ifndef DICTPARENTCHILD_H #define DICTPARENTCHILD_H #include #include #include "ISTable.h" #include "DictObjCont.h" #include "DictDataInfo.h" #include "ParentChild.h" class DictParentChild : public ParentChild { public: DictParentChild(const DictObjCont& dictObjCont, DictDataInfo& dictDataInfo); virtual ~DictParentChild(); const DictObjCont& GetDictObjCont(); protected: const DictObjCont& _dictObjCont; DictDataInfo& _dictDataInfo; void GetParentCifItems(std::vector& parCifItems, const std::string& cifItemName); private: void FillGroupTable(ISTable& groupTable); void FillGroupListTable(ISTable& groupListTable, ISTable& groupTable); }; #endif core-wrapper-v1.005-prod-src/dict-obj-file/include/DictObjCont.h0000644007671600274300000001705612231222074024456 0ustar vladimirrcsbdev/*$$FILE$$*/ /*$$VERSION$$*/ /*$$DATE$$*/ /*$$LICENSE$$*/ /*! ** \file DictObjCont.h ** ** \brief Header file for ObjCont, ItemObjCont and DictObjCont classes. */ #ifndef DICTOBJCONT_H #define DICTOBJCONT_H #include "mapped_ptr_vector.h" #include "mapped_ptr_vector.C" #include "DictObjContInfo.h" #include "DicFile.h" /** ** \class ObjCont ** ** \brief Public class that represents a generic object container. ** ** This class represents a generic object container of attributes. It is ** to be used directly or as a base class for non-generic object containers. ** This class provides methods for retrieving its attributes and ** printing its content. */ class ObjCont { public: /** ** Utility method, not part of users public API, and will soon be ** removed. */ ObjCont(Serializer& ser, DicFile& dicFile, const string& blockName, const string& id, const ObjContInfo& objContInfo); /** ** Utility method, not part of users public API, and will soon be ** removed. */ virtual ~ObjCont(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Init(); /** ** Must stay in public API. */ const string& GetName() const; /** ** Utility method, not part of users public API, and will soon be ** removed. */ virtual void Read(UInt32 which, unsigned int Index = 0); /** ** Utility method, not part of users public API, and will soon be ** removed. */ virtual UInt32 Write(); /** ** Retrieves a constant reference to the vector of values of the ** object container attribute, which is specified with a category name ** and an item name. ** ** \param[in] catName - category name ** \param[in] itemName - item name ** ** \return Constant reference to the vector of attribute values. ** ** \pre Category with name \e catName and item with name \e itemName ** must be present ** ** \post None ** ** \exception NotFoundException - if category with name \e catName ** or item with name \e itemName does not exist */ const vector& GetAttribute(const string& catName, const string& itemName) const; /** ** Prints the content of the object container. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Print() const; /** ** Utility method, not part of users public API, and will soon be ** removed. */ void SetVerbose(bool verbose); /** ** Utility method, not part of users public API, and will soon be ** removed. */ virtual void Build(); protected: Serializer& _ser; DicFile& _dicFile; const ObjContInfo& _objContInfo; string _blockName; string _id; bool _verbose; vector _index; vector > > _itemsStore; virtual void BuildItems(vector >& combo, const unsigned int configIndex); void BuildItems(vector >& combo, const unsigned int configIndex, const string& value); private: void ReadItem(const pair& indexPair, unsigned int Index); }; /** ** \class ItemObjCont ** ** \brief Private class that represents an item object container. ** ** This class represents an item object container, i.e., an object ** container of type "item". In addition to ObjCont features, this class ** adds support for item decendents. */ class ItemObjCont : public ObjCont { public: /** ** Utility method, not part of users public API, and will soon be ** removed. */ ItemObjCont(Serializer& ser, DicFile& dicFile, const string& blockName, const string& itemName); /** ** Utility method, not part of users public API, and will soon be ** removed. */ ~ItemObjCont(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Build(); private: vector _decendency; void GetItemDecendency(); void BuildItems(vector >& combo, const unsigned int configIndex); }; /** ** \class DictObjCont ** ** \brief Public class that represents a dictionary object container. ** ** This class represents a dictionary object container, i.e., an object ** container of type "dictionary". A dictionary object container is a ** container of its attributes and of objects of type: item, sub-category ** and category. In addition to ObjCont features, this class has a method ** to get references to other object containers that it contains. */ class DictObjCont : public ObjCont { public: /** ** Utility method, not part of users public API, and will soon be ** removed. */ DictObjCont(Serializer& ser, DicFile& dicFile, const string& blockName); /** ** Utility method, not part of users public API, and will soon be ** removed. */ ~DictObjCont(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Build(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ UInt32 Write(); /** ** Utility method, not part of users public API, and will soon be ** removed. */ void Read(UInt32 which, unsigned int Index = 0); /** ** Retrieves a reference to the generic object container, which is ** specified with its name and its type. ** ** \param[in] contName - object container name ** \param[in] objContInfo - reference to the object container ** information, that defines object container's type. It can have the ** following values: \n ** RcsbItem - indicates that the object container is of type "item" \n ** RcsbSubcat - indicates that the object container is of type ** "sub-category" \n ** RcsbCat - indicates that the object container is of type "category" ** ** \return Reference to the generic object container ** ** \pre Object container with name \e contName must be present ** ** \post None ** ** \exception NotFoundException - if object container with name ** \e contName does not exist */ const ObjCont& GetObjCont(const string& contName, const ObjContInfo& objContInfo) const; /** ** Prints the content of the object container, which includes its ** attributes and the content of all the object containers that it ** contains. ** ** \param: None ** ** \return None ** ** \pre None ** ** \post None ** ** \exception: None */ void Print(); private: mutable mapped_ptr_vector _items; mutable mapped_ptr_vector _subcategories; mutable mapped_ptr_vector _categories; DictObjCont(const DictObjCont& dictObjCont); DictObjCont& operator=(const DictObjCont& inDictObjCont); UInt32 WriteContLocations(const vector& indices); void BuildContainers(unsigned int index, const string& catName, const string& itemName, mapped_ptr_vector& containers); void BuildItems(vector >& combo, const unsigned int configIndex); ObjCont& GetContainers(const string& contName, mapped_ptr_vector& containers, const ObjContInfo& objContInfo) const; void PrintContainers(const string& catName, const string& itemName, const ObjContInfo& objContInfo); }; #endif // DICTOBJCONT_H core-wrapper-v1.005-prod-src/dict-obj-file/lib/0000755007671600274300000000000012231222117021253 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/src/0000755007671600274300000000000012231222117021274 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjContInfo.C0000644007671600274300000003065512231222075024372 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjContInfo.C ** ** \brief Implementation file for ObjContInfo, DictObjContInfo, CatObjContInfo, ** SubcatObjContInfo and ItemObjContInfo classes. */ #include #include "Exceptions.h" #include "rcsb_types.h" #include "Serializer.h" #include "DictObjContInfo.h" using std::string; using std::pair; using std::map; using std::make_pair; ObjContInfo::ObjContInfo() { _cats.clear(); _catMap.clear(); } void ObjContInfo::AddCat(const string& catName) { AddCat(catName, string()); } void ObjContInfo::AddCat(const string& catName, const string& col1, const bool nonDefaultValue, const bool inheritance) { Cat cat; cat.catName = catName; cat.col1 = col1; cat.nonDefaultValue = nonDefaultValue; cat.inheritance = inheritance; _cats.push_back(cat); currCat = _cats.end() - 1; } void ObjContInfo::AddItem(const string& descr, const string& itemName) { Item item; item.descr = descr; item.itemName = itemName; (*currCat).items.push_back(item); unsigned int currElemIndex = _cats.size() - 1; unsigned int currSubElemIndex = (*currCat).items.size() - 1; map, pair >::value_type valType(make_pair(string((*currCat).catName), string(itemName)), make_pair(currElemIndex, currSubElemIndex)); _catMap.insert(valType); } unsigned int ObjContInfo::GetItemIndex(const string& catName, const string& itemName) const { map, pair >::\ const_iterator pos = _catMap.find(make_pair(catName, itemName)); if (pos != _catMap.end()) { // Found return((pos->second).first); } throw NotFoundException("Index not found", "ObjContInfo::GetItemIndex"); } pair ObjContInfo::GetItemIndices( const string& catName, const string& itemName) const { map, pair >:: const_iterator pos = _catMap.find(make_pair(catName, itemName)); if (pos != _catMap.end()) { // Found return(pos->second); } throw NotFoundException("Indices not found", "ObjContInfo::GetItemIndices"); } ObjContInfo::~ObjContInfo() { _cats.clear(); _catMap.clear(); } DictObjContInfo& DictObjContInfo::GetInstance() { static DictObjContInfo dictObjContInfo; return (dictObjContInfo); } DictObjContInfo::DictObjContInfo() { _objContInfoDescr = "dictionary"; AddCat(CifString::CIF_DDL_CATEGORY_DICTIONARY); AddItem("Title", CifString::CIF_DDL_ITEM_TITLE); AddItem("Version", CifString::CIF_DDL_ITEM_VERSION); AddCat(CifString::CIF_DDL_CATEGORY_DATABLOCK); AddItem("Description", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_DICTIONARY_HISTORY); AddItem("HistoryVersion", CifString::CIF_DDL_ITEM_VERSION); AddItem("HistoryUpdate", CifString::CIF_DDL_ITEM_UPDATE); AddItem("HistoryRevision", CifString::CIF_DDL_ITEM_REVISION); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY); AddItem("Categories", CifString::CIF_DDL_ITEM_ID); AddCat(CifString::CIF_DDL_CATEGORY_SUB_CATEGORY); AddItem("SubCategories", CifString::CIF_DDL_ITEM_ID); AddCat(CifString::CIF_DDL_CATEGORY_ITEM); AddItem("Items", CifString::CIF_DDL_ITEM_NAME); AddCat(CifString::CIF_DDL_CATEGORY_DATABLOCK_METHODS); AddItem("MethodsDB", CifString::CIF_DDL_ITEM_DATABLOCK_ID); AddItem("MethodsID", CifString::CIF_DDL_ITEM_METHOD_ID); AddCat(CifString::CIF_DDL_CATEGORY_METHOD_LIST); AddItem("MethodsList", CifString::CIF_DDL_ITEM_ID); AddItem("MethodsListDetail", CifString::CIF_DDL_ITEM_DETAIL); AddItem("MethodsListInline", CifString::CIF_DDL_ITEM_INLINE); AddItem("MethodsListCode", CifString::CIF_DDL_ITEM_CODE); AddItem("MethodsListLanguage", CifString::CIF_DDL_ITEM_LANGUAGE); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST); AddItem("CategoryGroupList", CifString::CIF_DDL_ITEM_ID); AddItem("CategoryGroupListParents", CifString::CIF_DDL_ITEM_PARENT_ID); AddItem("CategoryGroupListDescription", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST); AddItem("ItemStructureListCode", CifString::CIF_DDL_ITEM_CODE); AddItem("ItemStructureListIndex", CifString::CIF_DDL_ITEM_INDEX); AddItem("ItemStructureListDimension", CifString::CIF_DDL_ITEM_DIMENSION); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST); AddItem("ItemTypeListCode", CifString::CIF_DDL_ITEM_CODE); AddItem("ItemTypeListPrimitiveCode", CifString::CIF_DDL_ITEM_PRIMITIVE_CODE); AddItem("ItemTypeListConstruct", CifString::CIF_DDL_ITEM_CONSTRUCT); AddItem("ItemTypeListDetail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_UNITS_LIST); AddItem("ItemUnitsListCode", CifString::CIF_DDL_ITEM_CODE); AddItem("ItemUnitsListDetail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION); AddItem("ItemUnitsConversionOperator", CifString::CIF_DDL_ITEM_OPERATOR); AddItem("ItemUnitsConversionFactor", CifString::CIF_DDL_ITEM_FACTOR); AddItem("ItemUnitsConversionFromCode", CifString::CIF_DDL_ITEM_FROM_CODE); AddItem("ItemUnitsConversionToCode", CifString::CIF_DDL_ITEM_TO_CODE); } DictObjContInfo::~DictObjContInfo() { } CatObjContInfo& CatObjContInfo::GetInstance() { static CatObjContInfo catObjContInfo; return (catObjContInfo); } CatObjContInfo::CatObjContInfo() { _objContInfoDescr = "category"; AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID); AddItem("Description", CifString::CIF_DDL_ITEM_DESCRIPTION); AddItem("Mandatory Code", CifString::CIF_DDL_ITEM_MANDATORY_CODE); AddCat(CifString::CIF_DDL_CATEGORY_NDB_CATEGORY_DESCRIPTION, CifString::CIF_DDL_ITEM_ID); AddItem("NDB Description", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY_KEY, CifString::CIF_DDL_ITEM_ID); AddItem("Keys", CifString::CIF_DDL_ITEM_NAME); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY_EXAMPLES, CifString::CIF_DDL_ITEM_ID); AddItem("ExamplesCase", CifString::CIF_DDL_ITEM_CASE); AddItem("ExamplesDetail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_NDB_CATEGORY_EXAMPLES, CifString::CIF_DDL_ITEM_ID); AddItem("ExamplesCase NDB", CifString::CIF_DDL_ITEM_CASE); AddItem("ExamplesDetail NDB", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP, CifString::CIF_DDL_ITEM_CATEGORY_ID); AddItem("CategoryGroups", CifString::CIF_DDL_ITEM_ID); AddCat(CifString::CIF_DDL_CATEGORY_CATEGORY_METHODS, CifString::CIF_DDL_ITEM_CATEGORY_ID); AddItem("CategoryMethods", CifString::CIF_DDL_ITEM_METHOD_ID); AddCat(CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_CATEGORY_ID); AddItem("Link group Id", CifString::CIF_DDL_ITEM_LINK_GROUP_ID); AddItem("Label", CifString::CIF_DDL_ITEM_LABEL); AddItem("Label", CifString::CIF_DDL_ITEM_CONTEXT); AddItem("Label", CifString::CIF_DDL_ITEM_CONDITION_ID); } CatObjContInfo::~CatObjContInfo() { } SubcatObjContInfo& SubcatObjContInfo::GetInstance() { static SubcatObjContInfo subCatObjContInfo; return (subCatObjContInfo); } SubcatObjContInfo::SubcatObjContInfo() { _objContInfoDescr = "subcategory"; AddCat(CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID); AddItem("Description", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_SUB_CATEGORY_EXAMPLES, CifString::CIF_DDL_ITEM_NAME); AddItem("ExamplesCase", CifString::CIF_DDL_ITEM_CASE); AddItem("ExamplesDetail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_SUB_CATEGORY_METHODS, CifString::CIF_DDL_ITEM_SUB_CATEGORY_ID); AddItem("SubcategoryMethods", CifString::CIF_DDL_ITEM_METHOD_ID); } SubcatObjContInfo::~SubcatObjContInfo() { } ItemObjContInfo& ItemObjContInfo::GetInstance() { static ItemObjContInfo itemObjContInfo; return (itemObjContInfo); } ItemObjContInfo::ItemObjContInfo() { _objContInfoDescr = "item"; AddCat(CifString::CIF_DDL_CATEGORY_ITEM_DESCRIPTION, CifString::CIF_DDL_ITEM_NAME); AddItem("Description", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_NDB_ITEM_DESCRIPTION, CifString::CIF_DDL_ITEM_NAME); AddItem("Description NDB", CifString::CIF_DDL_ITEM_DESCRIPTION); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_TYPE, CifString::CIF_DDL_ITEM_NAME); AddItem("Type", CifString::CIF_DDL_ITEM_CODE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_CODE, true); AddItem("PrimitiveCode", CifString::CIF_DDL_ITEM_PRIMITIVE_CODE); AddItem("Regular expression", CifString::CIF_DDL_ITEM_CONSTRUCT); AddCat(CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); AddItem("MandatoryCode", CifString::CIF_DDL_ITEM_MANDATORY_CODE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_DEFAULT, CifString::CIF_DDL_ITEM_NAME); AddItem("DefaultValue", CifString::CIF_DDL_ITEM_VALUE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_UNITS, CifString::CIF_DDL_ITEM_NAME); AddItem("Units", CifString::CIF_DDL_ITEM_CODE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE, CifString::CIF_DDL_ITEM_NAME); AddItem("ItemStructure", CifString::CIF_DDL_ITEM_CODE); AddItem("ItemStructureOrganization", CifString::CIF_DDL_ITEM_ORGANIZATION); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_RANGE, CifString::CIF_DDL_ITEM_NAME); AddItem("RangeMin", CifString::CIF_DDL_ITEM_MINIMUM); AddItem("RangeMax", CifString::CIF_DDL_ITEM_MAXIMUM); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_ALIASES, CifString::CIF_DDL_ITEM_NAME); AddItem("Alias", CifString::CIF_DDL_ITEM_ALIAS_NAME); AddItem("Alias Dictionary", CifString::CIF_DDL_ITEM_DICTIONARY); AddItem("Alias Version", CifString::CIF_DDL_ITEM_VERSION); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_DEPENDENT, CifString::CIF_DDL_ITEM_NAME, false, true); AddItem("Dependents", CifString::CIF_DDL_ITEM_DEPENDENT_NAME); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_RELATED, CifString::CIF_DDL_ITEM_NAME); AddItem("Related", CifString::CIF_DDL_ITEM_RELATED_NAME); AddItem("RelatedFunctionCode", CifString::CIF_DDL_ITEM_FUNCTION_CODE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_SUB_CATEGORY, CifString::CIF_DDL_ITEM_NAME, false, true); AddItem("SubCategory", CifString::CIF_DDL_ITEM_ID); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_LINKED, CifString::CIF_DDL_ITEM_PARENT_NAME); AddItem("Child", CifString::CIF_DDL_ITEM_CHILD_NAME); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_LINKED, CifString::CIF_DDL_ITEM_CHILD_NAME); AddItem("Parent", CifString::CIF_DDL_ITEM_PARENT_NAME); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_METHODS, CifString::CIF_DDL_ITEM_NAME); AddItem("Method", CifString::CIF_DDL_ITEM_METHOD_ID); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_TYPE_CONDITIONS, CifString::CIF_DDL_ITEM_NAME); AddItem("TypeCondition", CifString::CIF_DDL_ITEM_CODE); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_EXAMPLES, CifString::CIF_DDL_ITEM_NAME); AddItem("Case", CifString::CIF_DDL_ITEM_CASE); AddItem("Detail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_NAME); AddItem("Value", CifString::CIF_DDL_ITEM_VALUE); AddItem("Detail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_NDB_ITEM_EXAMPLES, CifString::CIF_DDL_ITEM_NAME); AddItem("Case", CifString::CIF_DDL_ITEM_CASE); AddItem("Detail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_NDB_ITEM_ENUMERATION, CifString::CIF_DDL_ITEM_NAME); AddItem("Value", CifString::CIF_DDL_ITEM_VALUE); AddItem("Detail", CifString::CIF_DDL_ITEM_DETAIL); AddCat(CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST, CifString::CIF_DDL_ITEM_CHILD_NAME); AddItem("Child category Id", CifString::CIF_DDL_ITEM_CHILD_CATEGORY_ID); AddItem("Link group Id", CifString::CIF_DDL_ITEM_LINK_GROUP_ID); AddItem("Parent category Id", CifString::CIF_DDL_ITEM_PARENT_CATEGORY_ID); AddItem("Parent", CifString::CIF_DDL_ITEM_PARENT_NAME); } ItemObjContInfo::~ItemObjContInfo() { } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjFile.C0000644007671600274300000001371512231222075023530 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjFile.C ** ** \brief Implementation file for DictObjFile class. */ #include #include #include "RcsbFile.h" #include "ISTable.h" #include "CifFileUtil.h" #include "DictObjFile.h" using std::make_pair; using std::cout; using std::endl; using std::sort; string OdbFileVersion("V1"); DictObjFile::DictObjFile(const string& persStorFileName, const eFileMode fileMode, const bool verbose, const string& dictSdbFileName) : _verbose(verbose), _dicFileP(NULL), _ser(*(new Serializer(persStorFileName, fileMode, verbose))), _currDictObjContP(NULL) { if ((fileMode != READ_MODE) && (fileMode != CREATE_MODE)) { throw FileModeException("Dictionary object file not in read or "\ "create mode", "DictObjFile::DictObjFile()"); } if (fileMode == READ_MODE) { if (!dictSdbFileName.empty()) { throw InvalidStateException("Non-empty dictionary file name "\ "in read mode", "DictObjFile::DictObjFile()"); } } if (fileMode == CREATE_MODE) { if (dictSdbFileName.empty()) { throw EmptyValueException("Empty dictionary file name in "\ "create mode", "DictObjFile::DictObjFile()"); } } _fileMode = fileMode; _dictSdbFileName = dictSdbFileName; } DictObjFile::~DictObjFile() { _dictSdbFileName.clear(); delete (_dicFileP); delete &(_ser); if (!_dictionaries.empty()) { for (unsigned int j = 0; j < _dictionaries.size(); ++j) delete(&(_dictionaries[j])); _dictionaries.clear(); } } void DictObjFile::Build() { if (_fileMode != CREATE_MODE) { throw FileModeException("Dictionary object file not in create mode", "DictObjFile::Build()"); } _dicFileP = GetDictFile(NULL, string(), _dictSdbFileName); vector dictNames; _dicFileP->GetBlockNames(dictNames); _dictionaries.push_back(dictNames); } void DictObjFile::Write() { if (_fileMode != CREATE_MODE) { throw FileModeException("Dictionary object file not in create mode", "DictObjFile::Write()"); } vector blockNames; GetDictionaryNames(blockNames); cout << "Number of dictionary datablocks: " << blockNames.size() << endl; // Write ODB file version // HARDCODED - VLAD - FORMAT DEPENDENT _ser.WriteString(OdbFileVersion); _ser.WriteUInt32(23); sort(blockNames.begin(), blockNames.end()); vector list; for (unsigned int i = 0; i < blockNames.size(); i++) { DictObjCont* dictObjContP = new DictObjCont(_ser, *_dicFileP, blockNames[i]); dictObjContP->SetVerbose(_verbose); cout << "Building dictionary object: " << blockNames[i] << endl; dictObjContP->Build(); if (_verbose) { cout << "Printing dictionary object: " << blockNames[i] << endl; dictObjContP->Print(); } cout << "Writing dictionary object: " << blockNames[i] << endl; UInt32 ret = dictObjContP->Write(); if (ret > 0) { list.push_back(ret); } else { cout << "Write dictionary object error code = " << ret << endl; list.push_back(0); } delete dictObjContP; } UInt32 ret = _ser.WriteUInt32s(list); _ser.UpdateUInt32(ret, 1); cout << "Last index = " << ret << endl; _ser.WriteStrings(blockNames); cout << "Return code = " << 0 << endl; } void DictObjFile::Read() { if (_fileMode != READ_MODE) { throw FileModeException("Dictionary object file not in read mode", "DictObjFile::Read()"); } string firstString; // HARDCODED - VLAD - FORMAT DEPENDENT _ser.ReadString(firstString, 0); if (firstString != OdbFileVersion) { throw VersionMismatchException("Cannot read old versions of "\ "dictionary object file!", "DictObjFile::Read"); } // HARDCODED - VLAD - FORMAT DEPENDENT // Location of the dictionary indices in the file. UInt32 location = _ser.ReadUInt32(1); if (location == 0) // VLAD - ERROR HANDLING return BUILD_LIST_ERROR; return; vector dictIndices; _ser.ReadUInt32s(dictIndices, location); vector dictNames; // HARDCODED - VLAD - FORMAT DEPENDENT _ser.ReadStrings(dictNames, location + 1); if (dictIndices.size() != dictNames.size()) return; // return BUILD_LIST_ERROR; _dictionaries.push_back(dictNames, dictIndices); } unsigned int DictObjFile::GetNumDictionaries() { return(_dictionaries.size()); } void DictObjFile::GetDictionaryNames(vector& dictNames) { dictNames.clear(); if (!_dictSdbFileName.empty()) { _dicFileP->GetBlockNames(dictNames); } else { for (unsigned int index = 0; index < _dictionaries.size(); ++index) { dictNames.push_back(_dictionaries[index].GetName()); } } } DictObjCont& DictObjFile::GetDictObjCont(const string& dictName) { if (_currDictObjContP != NULL) { if (_currDictObjContP->GetName() == dictName) { return(*_currDictObjContP); } } unsigned int l = _dictionaries.find(dictName); if (l == _dictionaries.size()) { throw NotFoundException("Dictionary \"" + dictName + "\" not found.", "DictObjFile::GetDictObjCont"); } if (!_dictionaries.is_read(dictName)) { _dictionaries.set(new DictObjCont(_ser, *_dicFileP, dictName)); _dictionaries.read(dictName); } _currDictObjContP = &(_dictionaries[l]); return(*_currDictObjContP); } void DictObjFile::Print() { for (unsigned int dictI = 0; dictI < _dictionaries.size(); ++dictI) { DictObjCont& dictObjCont = GetDictObjCont(_dictionaries[dictI].\ GetName()); dictObjCont.Print(); } } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjFileCreator.C0000644007671600274300000000367312231222075025052 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjFileCreator.C ** ** \brief Implementation file for the DictObjFileCreator application. */ #include #include #include #include "DictObjFile.h" #include "DictObjCont.h" using std::cout; using std::cerr; using std::endl; void usage(string name) { cerr << "Usage: " << name << endl; cerr << " -dictSdbFile (input dictionary file)" << endl; cerr << " -o (output object file)" << endl; cerr << " -v (verbose flag)" << endl; } int main(int argc, char** argv) { bool verbose = false; const string version = "8.0"; string dictSdbFileName; string outputfile; if (argc < 5) { usage(argv[0]); return(1); } for (int i = 1; i < argc; i++) { if (argv[i][0] == '-') { if (!strcmp(argv[i], "-dictSdbFile")) { i++; dictSdbFileName = argv[i]; } else if (!strcmp(argv[i], "-o")) { i++; outputfile = argv[i]; } else if (!strcmp(argv[i], "-v")) { verbose = true; } else { usage(argv[0]); return(1); } } else { usage(argv[0]); return(1); } } if (dictSdbFileName.empty() || outputfile.empty()) { usage(argv[0]); return(1); } cout << endl; cout << "DictObjFileCreator Version " << version << endl; cout << endl; cout << "Dictionary SDB filename: " << dictSdbFileName << endl; cout << "Object filename: " << outputfile << endl; cout << endl; DictObjFile dictObjFile(outputfile, CREATE_MODE, verbose, dictSdbFileName); dictObjFile.Build(); dictObjFile.Write(); } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjFileReader.C0000644007671600274300000000134512231222075024647 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjFileReader.C ** ** \brief Implementation file for the DictObjFileReader application. */ #include #include "DictObjFile.h" #include "DictObjCont.h" using std::cout; using std::cerr; using std::endl; int main(int argc, char** argv) { if (argc != 3) { cerr << "Usage: " << argv[0] << " " << endl; return(0); } DictObjFile dictObjFile(argv[1]); dictObjFile.Read(); DictObjCont& dictObjCont = dictObjFile.GetDictObjCont(argv[2]); cout << "Get the all the dictionaries in one sweep ... " << endl << endl; dictObjCont.Print(); cout << "Done!" << endl; } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictParentChild.C0000644007671600274300000001776412231222075024423 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictParentChild.C ** ** \brief Implementation file for DictParentChild class. */ #include #include #include #include "GenString.h" #include "GenCont.h" #include "CifString.h" #include "ISTable.h" #include "TableFile.h" #include "DictParentChild.h" using std::string; using std::vector; using std::cout; using std::endl; using std::sort; DictParentChild::DictParentChild(const DictObjCont& dictObjCont, DictDataInfo& dictDataInfo) : ParentChild(), _dictObjCont(dictObjCont), _dictDataInfo(dictDataInfo) { FillGroupTable(*_groupTableP); FillGroupListTable(*_groupListTableP, *_groupTableP); // Add one more column to the group table, that will tell the parent // category of the group. AddParentCategoryToItemLinkedGroup(*_groupTableP, *_groupListTableP); // Now create relations CreateAllRelations(*_groupTableP, *_groupListTableP); } DictParentChild::~DictParentChild() { } const DictObjCont& DictParentChild::GetDictObjCont() { return (_dictObjCont); } void DictParentChild::GetParentCifItems(vector& parCifItems, const string& cifItemName) { _dictDataInfo.GetParentCifItems(parCifItems, cifItemName); } void DictParentChild::FillGroupTable(ISTable& groupTable) { vector cats = _dictDataInfo.GetCatNames(); sort(cats.begin(), cats.end()); for (unsigned int catI = 0; catI < cats.size(); ++catI) { const vector& linkGroupId = _dictDataInfo.GetCatAttribute( cats[catI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_LINK_GROUP_ID); const vector& label = _dictDataInfo.GetCatAttribute( cats[catI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_LABEL); const vector& context = _dictDataInfo.GetCatAttribute( cats[catI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_CONTEXT); const vector& conditionId = _dictDataInfo.GetCatAttribute( cats[catI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_CONDITION_ID); for (unsigned int numI = 0; numI < linkGroupId.size(); ++numI) { vector newGroupRow; newGroupRow.push_back(cats[catI]); newGroupRow.push_back(linkGroupId[numI]); newGroupRow.push_back(label[numI]); newGroupRow.push_back(context[numI]); newGroupRow.push_back(conditionId[numI]); groupTable.AddRow(newGroupRow); } // for (every group in category) } // for (every category acting as a child) } void DictParentChild::FillGroupListTable(ISTable& groupListTable, ISTable& groupTable) { vector cats = _dictDataInfo.GetCatNames(); sort(cats.begin(), cats.end()); for (unsigned int catI = 0; catI < cats.size(); ++catI) { const vector& linkGroupId = _dictDataInfo.GetCatAttribute( cats[catI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP, CifString::CIF_DDL_ITEM_LINK_GROUP_ID); unsigned int nextGroupInt = linkGroupId.size() + 1; vector cifItemNames; _dictDataInfo.GetCatItemsNames(cifItemNames, cats[catI]); for (unsigned int childI = 0; childI < cifItemNames.size(); ++childI) { const vector& parItemNames = _dictDataInfo.GetItemAttribute(cifItemNames[childI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST, CifString::CIF_DDL_ITEM_PARENT_NAME); const vector& parCatNames = _dictDataInfo.GetItemAttribute(cifItemNames[childI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST, CifString::CIF_DDL_ITEM_PARENT_CATEGORY_ID); const vector& linkGroupId = _dictDataInfo.GetItemAttribute(cifItemNames[childI], CifString::CIF_DDL_CATEGORY_PDBX_ITEM_LINKED_GROUP_LIST, CifString::CIF_DDL_ITEM_LINK_GROUP_ID); for (unsigned int parI = 0; parI < parItemNames.size(); ++parI) { if (!_dictDataInfo.IsItemDefined(parItemNames[parI])) { cout << "Warning: Child category \"" << cats[catI] << "\", child item \"" << cifItemNames[childI] << "\", link group \"" << linkGroupId[parI] << "\" is associated with non-defined parent item \"" << parItemNames[parI] << "\" and this entry will be "\ "ignored and not stored in \"" << groupListTable.GetName() << "\" table." << endl; continue; } vector row; row.push_back(cats[catI]); const string& linkGroup = linkGroupId[parI]; row.push_back(linkGroup); row.push_back(cifItemNames[childI]); row.push_back(parItemNames[parI]); row.push_back(parCatNames[parI]); groupListTable.AddRow(row); } // for (every row where child CIF item is present) } // for (all child items) vector childSearchCol; childSearchCol.push_back("child_name"); for (unsigned int childI = 0; childI < cifItemNames.size(); ++childI) { // Check if item has already been processed vector childTarget; childTarget.push_back(cifItemNames[childI]); unsigned int childRow = groupListTable.FindFirst(childTarget, childSearchCol); if (childRow != groupListTable.GetNumRows()) { continue; } const vector& parCifItems = _dictDataInfo.GetItemAttribute(cifItemNames[childI], CifString::CIF_DDL_CATEGORY_ITEM_LINKED, CifString::CIF_DDL_ITEM_PARENT_NAME); for (unsigned int parI = 0; parI < parCifItems.size(); ++parI, ++nextGroupInt) { const string& parentItem = parCifItems[parI]; string parCatName; CifString::GetCategoryFromCifItem(parCatName, parentItem); if (!_dictDataInfo.IsCatDefined(parCatName)) { cout << "Warning: Child item \"" << cifItemNames[childI] << "\" is associated, via item_linked, with non-defined "\ "parent item \"" << parentItem << "\" and this entry will be ignored." << endl; continue; } cout << "Info: Creating a new group \"" << String::IntToString(nextGroupInt) << "\" for child "\ "category \"" << cats[catI] << "\" for child item \"" << cifItemNames[childI] << "\" and parent item \"" << parentItem << "\", from \"item_linked\" table, as these "\ "are not defined in group tables." << endl; vector row; row.push_back(cats[catI]); row.push_back(String::IntToString(nextGroupInt)); row.push_back(cifItemNames[childI]); row.push_back(parentItem); row.push_back(parCatName); groupListTable.AddRow(row); vector newGroupRow; newGroupRow.push_back(cats[catI]); newGroupRow.push_back(String::IntToString(nextGroupInt)); newGroupRow.push_back(cats[catI] + ":" + parCatName + ":" + String::IntToString(nextGroupInt)); newGroupRow.push_back(CifString::InapplicableValue); newGroupRow.push_back(CifString::InapplicableValue); groupTable.AddRow(newGroupRow); } } // for (all child items) } } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjCont.C0000644007671600274300000004507312231222075023556 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjCont.C ** ** \brief Implementation file for ObjCont, ItemObjCont and DictObjCont classes. */ #include #include #include "ISTable.h" #include "DictObjContInfo.h" #include "DictObjCont.h" using std::make_pair; using std::cout; using std::endl; using std::sort; ObjCont::ObjCont(Serializer& ser, DicFile& dicFile, const string& blockName, const string& id, const ObjContInfo& objContInfo) : _ser(ser), _dicFile(dicFile), _objContInfo(objContInfo) { Init(); // VLAD - IMPROVE // Throw exception here and everywhere regarding empty blockName or id or // maybe something else. _blockName = blockName; _id = id; _verbose = false; } ObjCont::~ObjCont() { _blockName.clear(); _id.clear(); _index.clear(); _itemsStore.clear(); } void ObjCont::Init() { _blockName.clear(); _id.clear(); _index.clear(); _itemsStore.clear(); vector tmp1; vector > tmp2; for (unsigned int i = 0; i < _objContInfo._cats.size(); ++i) { tmp2.clear(); for (unsigned int j = 0; j < _objContInfo._cats[i].items.size(); ++j) { tmp2.push_back(tmp1); } _itemsStore.push_back(tmp2); } } const string& ObjCont::GetName() const { return(_id); } const vector& ObjCont::GetAttribute(const string& catName, const string& itemName) const { pair indexPair = _objContInfo.GetItemIndices(catName, itemName); return(_itemsStore[indexPair.first][indexPair.second]); } void ObjCont::Print() const { cout << endl; cout << "Dictionary/Datablock Name: " << _blockName << endl; cout << "Id: " << _id << endl; pair indexPair; for (unsigned int i = 0; i < _objContInfo._cats.size(); ++i) { for (unsigned int j = 0; j < _objContInfo._cats[i].\ items.size(); ++j) { indexPair = _objContInfo.GetItemIndices(_objContInfo.\ _cats[i].catName.c_str(), _objContInfo._cats[i].items[j].itemName.c_str()); cout << _objContInfo._cats[i].items[j].descr << ": (" << _itemsStore[indexPair.first][indexPair.second].size() << ")" << endl; for (unsigned int ii = 0; ii < _itemsStore[indexPair.first]\ [indexPair.second].size(); ii++) cout << " #" << ii << " : " << _itemsStore[indexPair.first]\ [indexPair.second][ii] << endl; } } } UInt32 ObjCont::Write() { // Write items for (unsigned int i = 0; i < _itemsStore.size(); ++i) { for (unsigned int j = 0; j < _itemsStore[i].size(); ++j) { if (!_itemsStore[i][j].empty()) _index.push_back(_ser.WriteStrings(_itemsStore[i][j])); else _index.push_back(0); } } return (_ser.WriteUInt32s(_index)); } void ObjCont::Read(UInt32 which, unsigned int Index) { /* ------------------------------------------------------------------------------- Read() calls all of the private Get methods so that the entire object can be retrieved from memory. The object# must be specified. ------------------------------------------------------------------------------- */ _index.clear(); _ser.ReadUInt32s(_index, which); pair indexPair; // Get complex items for (unsigned int i = 0; i < _objContInfo._cats.size(); ++i) { for (unsigned int j = 0; j < _objContInfo._cats[i].items.size(); ++j) { indexPair = _objContInfo.GetItemIndices(_objContInfo._cats[i].catName, _objContInfo._cats[i].items[j].itemName); ReadItem(indexPair, Index); ++Index; } } } void ObjCont::ReadItem(const pair& indexPair, unsigned int Index) { if (_index.empty()) { throw EmptyValueException("Empty index vector", "ObjCont::ReadItem"); } if (!_itemsStore[indexPair.first][indexPair.second].empty()) { for (UInt32 i = 0; i < _itemsStore[indexPair.first][indexPair.second].\ size(); i++) _itemsStore[indexPair.first][indexPair.second][i].clear(); _itemsStore[indexPair.first][indexPair.second].clear(); } if (_index[Index] == 0) _itemsStore[indexPair.first][indexPair.second].clear(); else _ser.ReadStrings(_itemsStore[indexPair.first][indexPair.second], _index[Index]); } void ObjCont::SetVerbose(bool verbose) { _verbose = verbose; } void ObjCont::Build() { for (unsigned int i = 0; i < _objContInfo._cats.size(); ++i) { BuildItems(_itemsStore[i], i); } } void ObjCont::BuildItems(vector >& combo, const unsigned int configIndex) { ObjCont::BuildItems(combo, configIndex, _id); } void ObjCont::BuildItems(vector >& combo, const unsigned int configIndex, const string& value) { if (_id.empty() || _blockName.empty()) { return; } Block& block = _dicFile.GetBlock(_blockName); ISTable* tbl = block.GetTablePtr(_objContInfo._cats[configIndex].catName); if (tbl == NULL) { return; } vector ColumnNames; ColumnNames.push_back(_objContInfo._cats[configIndex].col1); vector values; if (_objContInfo._cats[configIndex].nonDefaultValue) { unsigned int valIndex = _objContInfo.GetItemIndex(CifString::CIF_DDL_CATEGORY_ITEM_TYPE, CifString::CIF_DDL_ITEM_CODE); vector tmp1; vector > valueVector; for (unsigned int j = 0; j < _objContInfo._cats[valIndex].\ items.size(); ++j) { valueVector.push_back(tmp1); } BuildItems(valueVector, valIndex); if (valueVector[0].empty()) return; values.push_back(valueVector[0][0]); if (_itemsStore[valIndex][0].empty()) _itemsStore[valIndex][0].push_back(valueVector[0][0]); } else { values.push_back(value); } tbl->SetFlags(_objContInfo._cats[configIndex].col1, ISTable::DT_STRING | ISTable::CASE_INSENSE); vector listOut; tbl->Search(listOut, values, ColumnNames); if (listOut.empty()) { return; } vector columnNames; for (unsigned int ind = 0; ind < _objContInfo.\ _cats[configIndex].items.size(); ++ind) { if (tbl->IsColumnPresent(_objContInfo._cats[configIndex].\ items[ind].itemName)) { columnNames.push_back(_objContInfo._cats[configIndex].\ items[ind].itemName); } else { #ifdef VLAD_REVERSE_ENG std::cerr << "ODB ERROR: Attribute: \"" << _objContInfo._cats[configIndex].items[ind].itemName << "\" "\ "not in cat: \"" << _objContInfo._cats[configIndex].catName << "\"" << endl; #endif columnNames.push_back(string()); } } #ifdef VLAD_REVERSE_ENG if (listOut.size() > 1) std::cerr << "ODB ERROR: listOut.size() is: " << listOut.size() << " for category: " << _objContInfo._cats[configIndex].catName << " column " << _objContInfo._cats[configIndex].col1 << " and value " << values[0] << endl; #endif for (unsigned int i = 0; i < listOut.size(); ++i) { for (unsigned int ind = 0; ind < _objContInfo.\ _cats[configIndex].items.size(); ++ind) { string cell; if (!columnNames[ind].empty()) { cell = (*tbl)(listOut[i], columnNames[ind]); } combo[ind].push_back(cell); } } } ItemObjCont::ItemObjCont(Serializer& ser, DicFile& dicFile, const string& blockName, const string& itemName) : ObjCont(ser, dicFile, blockName, itemName, ItemObjContInfo::GetInstance()) { GetItemDecendency(); } ItemObjCont::~ItemObjCont() { _decendency.clear(); } void ItemObjCont::Build() { for (unsigned int i = 0; i < _objContInfo._cats.size(); ++i) { if (_objContInfo._cats[i].inheritance) BuildItems(_itemsStore[i], i); else ObjCont::BuildItems(_itemsStore[i], i); } } void ItemObjCont::GetItemDecendency() /* ------------------------------------------------------------------------- GetItemDecendency(): creates and returns a complete Family for the item pointed to by blockName, categoryName, and itemKeyword. The number of decendents in the Family is returned in the reference numD. ------------------------------------------------------------------------- */ { _decendency.clear(); if (_blockName.empty()) return; Block& block = _dicFile.GetBlock(_blockName); ISTable *tbl = block.GetTablePtr(CifString::CIF_DDL_CATEGORY_ITEM_LINKED); if(tbl == NULL) return; vector ColumnNamesCh; ColumnNamesCh.push_back(CifString::CIF_DDL_ITEM_CHILD_NAME); vector values; values.push_back(_id); tbl->SetFlags(CifString::CIF_DDL_ITEM_CHILD_NAME, ISTable::DT_STRING | ISTable::CASE_INSENSE); vector listOut; tbl->Search(listOut, values, ColumnNamesCh); if (listOut.empty()) return; vector parentList = listOut; for (unsigned int totalCount = 0; totalCount < parentList.size(); ++totalCount) { const string& cell = (*tbl)(parentList[totalCount], CifString::CIF_DDL_ITEM_PARENT_NAME); values.clear(); values.push_back(cell); tbl->Search(listOut, values, ColumnNamesCh); for (unsigned int i = 0; i < listOut.size(); ++i) { parentList.push_back(listOut[i]); } } for (unsigned int i = 0; i < parentList.size(); ++i) { const string& cell = (*tbl)(parentList[i], CifString::CIF_DDL_ITEM_PARENT_NAME); _decendency.push_back(cell); } } void ItemObjCont::BuildItems(vector >& combo, const unsigned int configIndex) { if (_id.empty() || _blockName.empty()) return; ObjCont::BuildItems(combo, configIndex); if (combo[0].empty()) { for (unsigned int i = 0; i < _decendency.size(); i++) { ObjCont::BuildItems(combo, configIndex, _decendency[i]); if (!combo[0].empty()) break; } } } DictObjCont::DictObjCont(Serializer& ser, DicFile& dicFile, const string& blockName) : ObjCont(ser, dicFile, blockName, blockName, DictObjContInfo::GetInstance()) { } DictObjCont::~DictObjCont() { for (unsigned int itemI = 0; itemI < _items.size(); ++itemI) { if (&(_items[itemI]) != NULL) { delete &(_items[itemI]); } } _items.clear(); for (unsigned int subCatI = 0; subCatI < _subcategories.size(); ++subCatI) { if (&(_subcategories[subCatI]) != NULL) { delete &(_subcategories[subCatI]); } } _subcategories.clear(); for (unsigned int catI = 0; catI < _categories.size(); ++catI) { if (&(_categories[catI]) != NULL) { delete &(_categories[catI]); } } _categories.clear(); } void DictObjCont::Build() { ObjCont::Build(); unsigned int index = DictObjContInfo::GetInstance().GetItemIndex( CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID); sort(_itemsStore[index][0].begin(), _itemsStore[index][0].end()); index = DictObjContInfo::GetInstance().GetItemIndex( CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID); sort(_itemsStore[index][0].begin(), _itemsStore[index][0].end()); index = DictObjContInfo::GetInstance().GetItemIndex( CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); sort(_itemsStore[index][0].begin(), _itemsStore[index][0].end()); } UInt32 DictObjCont::Write() { pair indexPair = DictObjContInfo::GetInstance().GetItemIndices( CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); vector itemsIndices; for (unsigned int i = 0; i < _itemsStore[indexPair.first]\ [indexPair.second].size(); i++) { ItemObjCont* ilo = new ItemObjCont(_ser, _dicFile, _blockName, _itemsStore[indexPair.first][indexPair.second][i]); ilo->Build(); if (_verbose) ilo->Print(); itemsIndices.push_back(ilo->Write()); delete ilo; } indexPair = DictObjContInfo::GetInstance().GetItemIndices( CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID); vector subcategoriesIndices; for (unsigned int i = 0; i < _itemsStore[indexPair.first]\ [indexPair.second].size(); i++) { ObjCont* slo = new ObjCont(_ser, _dicFile, _blockName, _itemsStore[indexPair.first][indexPair.second][i], SubcatObjContInfo::GetInstance()); slo->Build(); if (_verbose) slo->Print(); subcategoriesIndices.push_back(slo->Write()); delete slo; } indexPair = DictObjContInfo::GetInstance().GetItemIndices( CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID); vector categoriesIndices; for (unsigned int i = 0; i < _itemsStore[indexPair.first]\ [indexPair.second].size(); i++) { ObjCont* clo = new ObjCont(_ser, _dicFile, _blockName, _itemsStore[indexPair.first][indexPair.second][i], CatObjContInfo::GetInstance()); clo->Build(); if (_verbose) clo->Print(); categoriesIndices.push_back(clo->Write()); delete clo; } _index.push_back(WriteContLocations(itemsIndices)); _index.push_back(WriteContLocations(subcategoriesIndices)); _index.push_back(WriteContLocations(categoriesIndices)); return(ObjCont::Write()); } void DictObjCont::Read(UInt32 which, unsigned int Index) { // HARDCODED - VLAD - FORMAT DEPENDENT ObjCont::Read(which, 3); // HARDCODED - VLAD - FORMAT DEPENDENT BuildContainers(0, CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME, _items); BuildContainers(1, CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID, _subcategories); BuildContainers(2, CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID, _categories); } const ObjCont& DictObjCont::GetObjCont(const string& contName, const ObjContInfo& objContInfo) const { if (objContInfo._objContInfoDescr == "item") { return(GetContainers(contName, _items, objContInfo)); } else if (objContInfo._objContInfoDescr == "subcategory") { return(GetContainers(contName, _subcategories, objContInfo)); } else if (objContInfo._objContInfoDescr == "category") { return(GetContainers(contName, _categories, objContInfo)); } else { throw NotFoundException("Container type not found", "DictObjCont::GetObjCont"); } throw NotFoundException("Container type not found", "DictObjCont::GetObjCont"); } void DictObjCont::Print() { PrintContainers(CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID, CatObjContInfo::GetInstance()); PrintContainers(CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID, SubcatObjContInfo::GetInstance()); PrintContainers(CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME, ItemObjContInfo::GetInstance()); ObjCont::Print(); } void DictObjCont::PrintContainers(const string& catName, const string& itemName, const ObjContInfo& objContInfo) { pair indexPair = DictObjContInfo::GetInstance().GetItemIndices(catName, itemName); for (unsigned int i = 0; i < _itemsStore[indexPair.first]\ [indexPair.second].size(); ++i) { const ObjCont& objCont = GetObjCont(_itemsStore[indexPair.first]\ [indexPair.second][i], objContInfo); try { objCont.Print(); } catch (NotFoundException) { cout << "Failed to load " << objContInfo._objContInfoDescr << " " << _itemsStore[indexPair.first][indexPair.second][i] << endl; } } } UInt32 DictObjCont::WriteContLocations(const vector& indices) { if (indices.empty()) { // If indices vector is empty, it will not be serialized in order // to save space in the file. Return of 0 will indicate no-write // condition, since no user data is written to index 0. return(0); } else { return (_ser.WriteUInt32s(indices)); } } void DictObjCont::BuildContainers(unsigned int index, const string& catName, const string& itemName, mapped_ptr_vector& containers) { if (_index[index] == 0) { // Value 0 indicates that nothing was written. Just clear. containers.clear(); return; } pair indexPair = DictObjContInfo::GetInstance().GetItemIndices(catName, itemName); vector ddlContIndices; _ser.ReadUInt32s(ddlContIndices, _index[index]); containers.push_back(_itemsStore[indexPair.first][indexPair.second], ddlContIndices); } void DictObjCont::BuildItems(vector >& combo, const unsigned int configIndex) { if (_blockName.empty()) { return; } Block& block = _dicFile.GetBlock(_blockName); ISTable* catTableP = block.GetTablePtr(DictObjContInfo::GetInstance().\ _cats[configIndex].catName); if (catTableP == NULL) { return; } vector attribsNames; for (unsigned int ind = 0; ind < DictObjContInfo::GetInstance().\ _cats[configIndex].items.size(); ++ind) { attribsNames.push_back(DictObjContInfo::GetInstance().\ _cats[configIndex].items[ind].itemName); } for (unsigned int ind = 0; ind < DictObjContInfo::GetInstance().\ _cats[configIndex].items.size(); ++ind) { catTableP->GetColumn(combo[ind], attribsNames[ind]); } } ObjCont& DictObjCont::GetContainers(const string& contName, mapped_ptr_vector& containers, const ObjContInfo& objContInfo) const { unsigned int index = containers.find(contName); if (index == containers.size()) { throw NotFoundException("Container \"" + contName + "\" not found", "DictObjCont::GetContainers"); } if (containers.is_read(contName)) return(containers[index]); containers.set(new ObjCont(_ser, _dicFile, _blockName, contName, objContInfo)); containers.read(contName); return(containers[index]); } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictObjFileSelectiveReader.C0000644007671600274300000003134312231222075026514 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ /*! ** \file DictObjFileSelectiveReader.C ** ** \brief Implementation file for the DictObjFileSelectiveReader application. */ #include #include "DictObjFile.h" #include "DictObjCont.h" using std::cout; using std::cerr; using std::endl; int main(int argc, char ** argv) { if (argc != 3) { cerr << "Usage: " << argv[0] << " " << endl; return(1); } DictObjFile dictObjFile(argv[1]); dictObjFile.Read(); cout << "Get everthing ... individually ..." << endl << endl; DictObjCont& dictObjCont = dictObjFile.GetDictObjCont(argv[2]); const vector& title = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DICTIONARY, CifString::CIF_DDL_ITEM_TITLE); const vector& version = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DICTIONARY, CifString::CIF_DDL_ITEM_VERSION); const vector& description = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DATABLOCK, CifString::CIF_DDL_ITEM_DESCRIPTION); const vector& historyVersion = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DICTIONARY_HISTORY, CifString::CIF_DDL_ITEM_VERSION); const vector& historyUpdate = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DICTIONARY_HISTORY, CifString::CIF_DDL_ITEM_UPDATE); const vector& historyRevision = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DICTIONARY_HISTORY, CifString::CIF_DDL_ITEM_REVISION); const vector& subcategories = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_SUB_CATEGORY, CifString::CIF_DDL_ITEM_ID); const vector& categories = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID); const vector& items = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); const vector& methods = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DATABLOCK_METHODS, CifString::CIF_DDL_ITEM_DATABLOCK_ID); const vector& methodsId = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_DATABLOCK_METHODS, CifString::CIF_DDL_ITEM_METHOD_ID); const vector& methodsList = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_METHOD_LIST, CifString::CIF_DDL_ITEM_ID); const vector& methodsListDetail = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_METHOD_LIST, CifString::CIF_DDL_ITEM_DETAIL); const vector& methodsListInline = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_METHOD_LIST, CifString::CIF_DDL_ITEM_INLINE); const vector& methodsListCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_METHOD_LIST, CifString::CIF_DDL_ITEM_CODE); const vector& methodsListLanguage = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_METHOD_LIST, CifString::CIF_DDL_ITEM_LANGUAGE); const vector& categoryGroupList = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST, CifString::CIF_DDL_ITEM_ID); const vector& categoryGroupListParents = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST, CifString::CIF_DDL_ITEM_PARENT_ID); const vector& categoryGroupListDescription = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_CATEGORY_GROUP_LIST, CifString::CIF_DDL_ITEM_DESCRIPTION); const vector& itemStructureListCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST, CifString::CIF_DDL_ITEM_CODE); const vector& itemStructureListIndex = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST, CifString::CIF_DDL_ITEM_INDEX); const vector& itemStructureListDimension = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_STRUCTURE_LIST, CifString::CIF_DDL_ITEM_DIMENSION); const vector& itemTypeListCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_CODE); const vector& itemTypeListPrimitiveCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_PRIMITIVE_CODE); const vector& itemTypeListConstruct = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_CONSTRUCT); const vector& itemTypeListDetail = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_DETAIL); const vector& itemUnitsListCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_LIST, CifString::CIF_DDL_ITEM_CODE); const vector& itemUnitsListDetail = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_LIST, CifString::CIF_DDL_ITEM_DETAIL); const vector& itemUnitsConversionOperator = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION, CifString::CIF_DDL_ITEM_OPERATOR); const vector& itemUnitsConversionFactor = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION, CifString::CIF_DDL_ITEM_FACTOR); const vector& itemUnitsConversionFromCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION, CifString::CIF_DDL_ITEM_FROM_CODE); const vector& itemUnitsConversionToCode = dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_UNITS_CONVERSION, CifString::CIF_DDL_ITEM_TO_CODE); vector regexes; for (unsigned int itemI = 0; itemI < items.size(); itemI++) { const ObjCont& itemObjCont = dictObjCont.GetObjCont(items[itemI], ItemObjContInfo::GetInstance()); const vector& tmp = itemObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_ITEM_TYPE_LIST, CifString::CIF_DDL_ITEM_CONSTRUCT); if (!tmp.empty()) { regexes.push_back(tmp[0]); } else { regexes.push_back(string()); } if (regexes[itemI].empty()) { cout << itemI << ": " << "(null)" << endl; } else { cout << itemI << ": " << regexes[itemI] << endl; } } cout << "Title: " << title[0] << endl; cout << "Version: " << version[0] << endl; if (description[0].empty()) { cout << "Description: " << "(null)" << endl; } else { cout << "Description: " << description[0] << endl; } cout << "HistoryVersion: (" << historyVersion.size() << ")" << endl; for (unsigned int i = 0; i < historyVersion.size(); i++) { cout << " #" << i << " : " << historyVersion[i] << endl; } cout << "HistoryUpdate: (" << historyUpdate.size() << ")" << endl; for (unsigned int i = 0; i < historyUpdate.size(); i++) { cout << " #" << i << " : " << historyUpdate[i] << endl; } cout << "HistoryRevision: (" << historyRevision.size() << ")" << endl; for (unsigned int i = 0; i < historyRevision.size(); i++) { cout << " #" << i << " : " << historyRevision[i] << endl; } cout << "Categories: (" << categories.size() << ")" << endl; for (unsigned int i = 0; i < categories.size(); i++) { cout << " #" << i << " : " << categories[i] << endl; } cout << "SubCategories: (" << subcategories.size() << ")" << endl; for (unsigned int i = 0; i < subcategories.size(); i++) { cout << " #" << i << " : " << subcategories[i] << endl; } cout << "Items: (" << items.size() << ")" << endl; for (unsigned int i = 0; i < items.size(); i++) { cout << " #" << i << " : " << items[i] << endl; } cout << "MethodsDB: (" << methods.size() << ")" << endl; for (unsigned int i = 0; i < methods.size(); i++) cout << " #" << i << " : " << methods[i] << endl; cout << "MethodsID: (" << methodsId.size() << ")" << endl; for (unsigned int i = 0; i < methodsId.size(); i++) cout << " #" << i << " : " << methodsId[i] << endl; cout << "MethodsList: (" << methodsList.size() << ")" << endl; for (unsigned int i = 0; i < methodsList.size(); i++) cout << " #" << i << " : " << methodsList[i] << endl; cout << "MethodsListDetail: (" << methodsListDetail.size() << ")" << endl; for (unsigned int i = 0; i < methodsListDetail.size(); i++) cout << " #" << i << " : " << methodsListDetail[i] << endl; cout << "MethodsListInline: (" << methodsListInline.size() << ")" << endl; for (unsigned int i = 0; i < methodsListInline.size(); i++) cout << " #" << i << " : " << methodsListInline[i] << endl; cout << "MethodsListCode: (" << methodsListCode.size() << ")" << endl; for (unsigned int i = 0; i < methodsListCode.size(); i++) cout << " #" << i << " : " << methodsListCode[i] << endl; cout << "MethodsListLanguage: (" << methodsListLanguage.size() << ")" << endl; for (unsigned int i = 0; i < methodsListLanguage.size(); i++) cout << " #" << i << " : " << methodsListLanguage[i] << endl; cout << "CategoryGroupList: (" << categoryGroupList.size() << ")" << endl; for (unsigned int i = 0; i < categoryGroupList.size(); i++) cout << " #" << i << " : " << categoryGroupList[i] << endl; cout << "CategoryGroupListParents: (" << categoryGroupListParents.size() << ")" << endl; for (unsigned int i = 0; i < categoryGroupListParents.size(); i++) cout << " #" << i << " : " << categoryGroupListParents[i] << endl; cout << "CategoryGroupListDescription: (" << categoryGroupListDescription.size() << ")" << endl; for (unsigned int i = 0; i < categoryGroupListDescription.size(); i++) cout << " #" << i << " : " << categoryGroupListDescription[i] << endl; cout << "ItemStructureListCode: (" << itemStructureListCode.size() << ")" << endl; for (unsigned int i = 0; i < itemStructureListCode.size(); i++) cout << " #" << i << " : " << itemStructureListCode[i] << endl; cout << "ItemStructureListIndex: (" << itemStructureListIndex.size() << ")" << endl; for (unsigned int i = 0; i < itemStructureListIndex.size(); i++) cout << " #" << i << " : " << itemStructureListIndex[i] << endl; cout << "ItemStructureListDimension: (" << itemStructureListDimension.size() << ")" << endl; for (unsigned int i = 0; i < itemStructureListDimension.size(); i++) cout << " #" << i << " : " << itemStructureListDimension[i] << endl; cout << "ItemTypeListCode: (" << itemTypeListCode.size() << ")" << endl; for (unsigned int i = 0; i < itemTypeListCode.size(); i++) cout << " #" << i << " : " << itemTypeListCode[i] << endl; cout << "ItemTypeListPrimitiveCode: (" << itemTypeListPrimitiveCode.size() << ")" << endl; for (unsigned int i = 0; i < itemTypeListPrimitiveCode.size(); i++) cout << " #" << i << " : " << itemTypeListPrimitiveCode[i] << endl; cout << "ItemTypeListConstruct: (" << itemTypeListConstruct.size() << ")" << endl; for (unsigned int i = 0; i < itemTypeListConstruct.size(); i++) cout << " #" << i << " : " << itemTypeListConstruct[i] << endl; cout << "ItemTypeListDetail: (" << itemTypeListDetail.size() << ")" << endl; for (unsigned int i = 0; i < itemTypeListDetail.size(); i++) cout << " #" << i << " : " << itemTypeListDetail[i] << endl; cout << "ItemUnitsListCode: (" << itemUnitsListCode.size() << ")" << endl; for (unsigned int i = 0; i < itemUnitsListCode.size(); i++) cout << " #" << i << " : " << itemUnitsListCode[i] << endl; cout << "ItemUnitsListDetail: (" << itemUnitsListDetail.size() << ")" << endl; for (unsigned int i = 0; i < itemUnitsListDetail.size(); i++) cout << " #" << i << " : " << itemUnitsListDetail[i] << endl; cout << "ItemUnitsConversionOperator: (" << itemUnitsConversionOperator.size() << ")" << endl; for (unsigned int i = 0; i < itemUnitsConversionOperator.size(); i++) cout << " #" << i << " : " << itemUnitsConversionOperator[i] << endl; cout << "ItemUnitsConversionFactor: (" << itemUnitsConversionFactor.size() << ")" << endl; if (!itemUnitsConversionFactor.empty()) for (unsigned int i = 0; i < itemUnitsConversionFactor.size(); i++) if (!itemUnitsConversionFactor[i].empty()) cout << " #" << i << " : " << itemUnitsConversionFactor[i] << endl; cout << "ItemUnitsConversionFromCode: (" << itemUnitsConversionFromCode.size() << ")" << endl; if (!itemUnitsConversionFromCode.empty()) for (unsigned int i = 0; i < itemUnitsConversionFromCode.size(); i++) if (!itemUnitsConversionFromCode[i].empty()) cout << " #" << i << " : " << itemUnitsConversionFromCode[i] << endl; cout << "ItemUnitsConversionToCode: (" << itemUnitsConversionToCode.size() << ")" << endl; if (!itemUnitsConversionToCode.empty()) for (unsigned int i = 0; i < itemUnitsConversionToCode.size(); i++) if (!itemUnitsConversionToCode[i].empty()) cout << " #" << i << " : " << itemUnitsConversionToCode[i] << endl; cout << "Done!" << endl; } core-wrapper-v1.005-prod-src/dict-obj-file/src/DictDataInfo.C0000644007671600274300000000760712231222075023706 0ustar vladimirrcsbdev//$$FILE$$ //$$VERSION$$ //$$DATE$$ //$$LICENSE$$ #include #include #include "GenCont.h" #include "DictObjCont.h" #include "DictObjContInfo.h" #include "DictDataInfo.h" using std::string; using std::vector; #ifdef VLAD_INTRODUCE_LATER bool IsNullRow(const vector& row); #endif DictDataInfo::DictDataInfo(const DictObjCont& dictObjCont) : _dictObjCont(dictObjCont) { } DictDataInfo::~DictDataInfo() { } void DictDataInfo::GetVersion(string& version) { _GetDictVersion(version); } const vector& DictDataInfo::GetCatNames() { return(_dictObjCont.GetAttribute(CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID)); } const vector& DictDataInfo::GetItemsNames() { return(_dictObjCont.GetAttribute(CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME)); } bool DictDataInfo::IsCatDefined(const string& catName) const { return(_isDictCategory(catName)); } bool DictDataInfo::IsItemDefined(const string& itemName) { const vector& items = _dictObjCont.GetAttribute(CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); return(GenCont::IsInVector(itemName, items)); } const vector& DictDataInfo::GetCatKeys(const string& catName) { const ObjCont& catCont = _dictObjCont.GetObjCont(catName, CatObjContInfo::GetInstance()); return(catCont.GetAttribute(CifString::CIF_DDL_CATEGORY_CATEGORY_KEY, CifString::CIF_DDL_ITEM_NAME)); } const vector& DictDataInfo::GetCatAttribute(const string& catName, const string& refCatName, const string& refAttrName) { const ObjCont& catCont = _dictObjCont.GetObjCont(catName, CatObjContInfo::GetInstance()); return(catCont.GetAttribute(refCatName, refAttrName)); } const vector& DictDataInfo::GetItemAttribute(const string& itemName, const string& refCatName, const string& refAttrName) { const ObjCont& itemCont = _dictObjCont.GetObjCont(itemName, ItemObjContInfo::GetInstance()); return(itemCont.GetAttribute(refCatName, refAttrName)); } #ifdef VLAD_INTRODUCE_LATER bool IsNullRow(const vector& row) { for (unsigned int i = 0; i < row.size(); ++i) { if (!CifString::IsUnknownValue(row[i])) { return(false); } } return(true); } #endif void DictDataInfo::_GetDictVersion(string& dictVer) { dictVer.clear(); const vector& dictVersion = _dictObjCont.GetAttribute(CifString::CIF_DDL_CATEGORY_DICTIONARY, CifString::CIF_DDL_ITEM_VERSION); if (dictVersion.empty()) { return; } if (dictVersion[0].empty()) { return; } dictVer = dictVersion[0]; } bool DictDataInfo::_isDictCategory(const string& category) const { const vector& dictCategories = _dictObjCont.GetAttribute( CifString::CIF_DDL_CATEGORY_CATEGORY, CifString::CIF_DDL_ITEM_ID); return (GenCont::IsInVector(category, dictCategories)); } void DictDataInfo::GetCatItemsNames(vector& itemsNames, const string& catName) { itemsNames.clear(); // Get all items of a category const vector& allItemsNames = _dictObjCont.GetAttribute(CifString::CIF_DDL_CATEGORY_ITEM, CifString::CIF_DDL_ITEM_NAME); for (unsigned int itemI = 0; itemI < allItemsNames.size(); ++itemI) { string itemCatName; CifString::GetCategoryFromCifItem(itemCatName, allItemsNames[itemI]); if (itemCatName == catName) itemsNames.push_back(allItemsNames[itemI]); } } void DictDataInfo::GetParentCifItems(vector& parCifItems, const string& cifItemName) { parCifItems.clear(); const ObjCont& itemCont = _dictObjCont.GetObjCont(cifItemName, ItemObjContInfo::GetInstance()); parCifItems = itemCont.GetAttribute(CifString::CIF_DDL_CATEGORY_ITEM_LINKED, CifString::CIF_DDL_ITEM_PARENT_NAME); } core-wrapper-v1.005-prod-src/dict-obj-file/bin/0000755007671600274300000000000012231222117021255 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/bin/CreateDictObjFile.csh0000755007671600274300000000066012231222075025226 0ustar vladimirrcsbdev#!/bin/csh -f # # File: CreateDictObjFile.csh # Date: 15-April-2004 J. Westbrook # if ("$1" == "" ) then echo "Usage: $0 " exit 1 endif set d = "$1" if (! -e sdb/$d.sdb ) then echo "Missing dictionary SDB file sdb/$d.sdb" exit 1 endif cd odb set log = "$d.log" rm -f ./$d.odb ../bin/DictObjFileCreator -dictSdbFile ../sdb/$d.sdb -o $d.odb >& $log chmod 644 $d.odb cd - # core-wrapper-v1.005-prod-src/dict-obj-file/obj/0000755007671600274300000000000012231222117021257 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/dict-obj-file/Makefile0000644007671600274300000001333412231222075022154 0ustar vladimirrcsbdev# # DICT-OBJ-FILE module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib M_BIN_DIR = ../bin PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib L_BIN_DIR = $(PROJ_DIR)/bin TEST_DIR = $(PROJ_DIR)/test VPATH = $(OBJ_DIR) $(L_BIN_DIR) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries CIF_FILE_UTIL_LIB = $(M_LIB_DIR)/cif-file-util.a CIF_FILE_LIB = $(M_LIB_DIR)/cif-file.a CIFPARSE_LIB = $(M_LIB_DIR)/cifparse-obj.a TABLES_LIB = $(M_LIB_DIR)/tables.a COMMON_LIB = $(M_LIB_DIR)/common.a REGEX_LIB = $(M_LIB_DIR)/regex.a ALL_DEP_LIBS = $(CIF_FILE_UTIL_LIB) $(CIF_FILE_LIB) $(CIFPARSE_LIB) \ $(TABLES_LIB) $(COMMON_LIB) $(REGEX_LIB) # Module libraries MOD_LIB = dict-obj-file.a # Aggregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base main file names. Must have ".ext" at the end of the file. BASE_MAIN_FILES = DictObjFileCreator.ext \ DictObjFileReader.ext \ DictObjFileSelectiveReader.ext # Base other file names. Must have ".ext" at the end of the file. BASE_OTHER_FILES = DictObjContInfo.ext \ DictObjCont.ext \ DictObjFile.ext \ DictDataInfo.ext \ DictParentChild.ext # Main source files. Replace ".ext" with ".C" SRC_MAIN_FILES = ${BASE_MAIN_FILES:.ext=.C} # Other source files. Replace ".ext" with ".C" SRC_OTHER_FILES = ${BASE_OTHER_FILES:.ext=.C} SRC_FILES = $(SRC_MAIN_FILES) $(SRC_OTHER_FILES) # Main object files. Replace ".ext" with ".o" OBJ_MAIN_FILES = ${BASE_MAIN_FILES:.ext=.o} # Other object files. Replace ".ext" with ".o" OBJ_OTHER_FILES = ${BASE_OTHER_FILES:.ext=.o} OBJ_FILES = $(OBJ_MAIN_FILES) $(OBJ_OTHER_FILES) # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_OTHER_FILES:.ext=.h} EXTRA_HEADER_FILES = HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) # Executables. Remove ".ext" TARGETS = ${BASE_MAIN_FILES:.ext=} # Scripts TARGET_SCRIPTS = CreateDictObjFile.csh # Test related files TEST_FILES = $(TEST_DIR)/mmcif_std.sdb \ $(TEST_DIR)/test.sh ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install test export clean clean_build clean_test .PRECIOUS: $(OBJ_DIR)/%.o # All all: install # Installation install: $(TARGETS) # Test test: all @sh -c 'cd $(TEST_DIR); ./test.sh' export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_BIN_DIR) @cd $(L_BIN_DIR); cp $(TARGET_SCRIPTS) ../$(EXPORT_DIR)/$(L_BIN_DIR) @cd $(EXPORT_DIR); mkdir -p $(TEST_DIR) @cp $(TEST_FILES) $(EXPORT_DIR)/$(TEST_DIR) clean: clean_build clean_test # Rule for making executables %: $(OBJ_DIR)/%.o $(M_MOD_LIB) $(ALL_DEP_LIBS) $(CCC) $(LDFLAGS) $< $(M_MOD_LIB) $(ALL_DEP_LIBS) $(MALLOCLIB) -lm -o $(L_BIN_DIR)/$@ @cp -f $(L_BIN_DIR)/$@ $(M_BIN_DIR)/$@ @cp -f $(L_BIN_DIR)/$(TARGET_SCRIPTS) $(M_BIN_DIR)/$(TARGET_SCRIPTS) # Rule for build cleaning clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) @cd $(L_BIN_DIR); rm -f $(TARGETS) @cd $(M_BIN_DIR); rm -f $(TARGETS) $(TARGET_SCRIPTS) # Rule for test results cleaning clean_test: @rm -f $(TEST_DIR)/*.log @rm -f $(TEST_DIR)/*.odb @rm -f $(TEST_DIR)/builder1.out $(TEST_DIR)/builder2.out @rm -f $(TEST_DIR)/exectime.txt $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) $(L_MOD_LIB): $(OBJ_OTHER_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_OTHER_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Rule for making object files $(OBJ_DIR)/%.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $@ # Phony rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/pdbml-parser/0000755007671600274300000000000012231222117020465 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/test/0000755007671600274300000000000012231222117021444 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/test/1ysh.xml0000644007671600274300002706335512231222077023104 0ustar vladimirrcsbdev REL N Y 2005-02-08 N N SS Y 2005-02-24 2005-02-08 2005-02-08 HPUB Y HOLD FOR PUBLICATION RELEASE NOW RCSB OSAKA implicit 2005-07-05 2005-02-08 1YSH 0 GB AAW50986 57471710 4 KAKKSGENINNKLQLVMKSGKYTLGYKTVLKTLRSSEGKLIILANNCPPLRKSEIECYAMLAKISVHHFHGNNVDLGTACGKYYRVCCLSILDPGDSDIINTTT 6 GB BAD73480 56202147 5 IVGKYGTRYGASLRKQIKKMEVSQHSKYFCEFCGKFAVKRKAVGIWGCKDCGKVKAGGAYTMNTASAVTVRST 13 GB XP_479793 50940531 6 SVTGSKILRILKAHGLAPEIPEDLYFLIKKAVAIRKHLERNRKDKDSKFRLILVESRIHRLARYYKRTKKLPPTWKYESTTAST 65 1 1YSH C 1 104 57471710 6 109 1 104 2 1YSH D 1 73 56202147 13 85 10 82 3 1YSH E 1 84 50940531 65 148 65 148 1 1YSH LYS C 37 GB 57471710 GLU 42 SEE REMARK 999 37 1 1YSH TYR C 57 GB 57471710 CYS 62 SEE REMARK 999 57 1 1YSH SER C 101 GB 57471710 ASN 106 SEE REMARK 999 101 STRUCTURAL PROTEIN/RNA STRUCTURAL PROTEIN, RNA COMPLEX SAMPLE CONCENTRATION (MG ML-1) 7.4 HOLEY CARBON PLUNGED INTO ETHANE P 1 1 1 1 2000-01-01 95. FEI TECNAI F30 7000.00 45000.00 0.00 0.00 2.00 BRIGHT FIELD 1000.00 LOW DOSE 38250 38300 FIELD EMISSION GUN 300 SAMPLES WERE MAINTAINED AT LIQUID NITROGEN TEMPERATURES IN THE ELECTRON MICROSCOPE KODAK SO163 FILM 9.5 2.04 2.04 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00000 0.00000 0.00000 SEQUENCE There are differences between the seqres and the sequence database reference. The depositors believe that these residues are correct and gene bank is incorrect at these positions. SPIDER 21000 190 CRYO-ELECTRON MICROSCOPY 1.250 0.115 0.309 -14.462 4.122 1 A_U794:A819_A A 794 A 819 6.493 -5.016 1.384 17.362 5.643 2 A_G795:A818_A A 795 A 818 11 10 -6.573 -5.154 -0.201 -23.162 -3.157 3 A_A796:G817_A A 796 A 817 11 10 -6.930 -4.241 -0.384 4.431 -0.469 4 A_A797:G816_A A 797 A 816 11 9 -2.627 -0.845 -0.421 5.853 1.607 5 A_G798:U815_A A 798 A 815 28 -0.014 -0.130 -0.309 4.345 -0.417 6 A_C799:G814_A A 799 A 814 19 1 -0.584 -0.255 -0.327 -6.959 -0.551 7 A_G800:C813_A A 800 A 813 19 1 0.269 -0.128 -0.139 3.508 0.497 8 A_U801:A812_A A 801 A 812 20 1 -0.043 -0.294 0.040 1.352 3.612 9 A_G802:C811_A A 802 A 811 19 1 0.731 -0.070 -0.420 7.277 7.753 10 A_C803:G810_A A 803 A 810 19 1 1.073 -0.482 0.170 3.493 1.284 11 A_C804:G809_A A 804 A 809 19 1 6.086 -5.512 1.653 16.572 -2.144 12 A_G805:A808_A A 805 A 808 0.007 -0.059 -0.266 8.267 2.933 13 F_U1583:A1612_F F 1583 F 1612 20 1 0.904 -0.287 -0.032 8.448 3.743 14 F_C1584:G1611_F F 1584 F 1611 19 1 -0.679 -0.125 -0.252 7.904 2.015 15 F_C1585:G1610_F F 1585 F 1610 19 1 -0.258 -0.342 -0.581 -7.979 4.172 16 F_G1586:C1609_F F 1586 F 1609 19 1 2.800 -0.766 -0.300 2.218 -0.664 17 F_U1587:G1608_F F 1587 F 1608 28 7.143 -4.164 -0.527 -6.956 1.836 18 F_G1588:A1607_F F 1588 F 1607 11 9 7.006 -4.807 -0.158 33.815 -11.550 19 F_G1589:A1606_F F 1589 F 1606 -6.274 -4.459 0.768 -24.788 10.897 20 F_A1590:G1605_F F 1590 F 1605 11 9 -0.494 -0.110 -0.261 2.522 2.312 21 F_G1592:C1602_F F 1592 F 1602 19 1 0.720 0.065 -0.336 12.434 4.167 22 F_C1593:G1601_F F 1593 F 1601 19 1 0.461 -0.017 -0.571 8.532 -2.523 23 F_C1594:G1600_F F 1594 F 1600 19 1 -6.842 -2.274 0.627 -14.585 1.462 24 B_G654:G752_B B 654 B 752 0.106 -0.150 0.460 11.792 -2.238 25 B_A655:U751_B B 655 B 751 20 1 0.773 -0.078 -0.164 20.246 2.177 26 B_C656:G750_B B 656 B 750 19 1 0.176 -0.168 -0.613 -6.420 0.398 27 B_G657:C749_B B 657 B 749 19 1 -0.435 -0.130 0.081 5.027 -2.600 28 B_G658:C747_B B 658 B 747 19 1 -0.071 -0.108 -0.530 7.480 1.330 29 B_U659:A746_B B 659 B 746 20 1 -0.530 -0.273 0.191 -6.885 -1.965 30 B_G660:C745_B B 660 B 745 19 1 -0.117 -0.167 -0.281 -11.549 0.471 31 B_G661:C744_B B 661 B 744 19 1 -2.415 -0.604 -0.237 -11.558 -0.072 32 B_G662:U743_B B 662 B 743 28 0.324 1.400 -0.001 -1.037 -19.279 33 B_A663:G742_B B 663 B 742 8 1.858 1.208 -0.238 12.781 -27.203 34 B_G664:G741_B B 664 B 741 -2.435 -0.725 -0.376 -8.222 2.039 35 B_G666:U740_B B 666 B 740 28 1 -0.360 -0.113 -0.010 -5.101 3.549 36 B_G667:C739_B B 667 B 739 19 1 0.155 -0.077 -0.161 -14.331 2.313 37 B_G668:C738_B B 668 B 738 19 1 -0.142 -0.177 -0.151 -4.141 -4.286 38 B_U669:A737_B B 669 B 737 20 1 -0.675 -0.421 0.309 1.856 -2.645 39 B_G670:C736_B B 670 B 736 19 1 -0.212 -0.093 0.222 -7.415 3.740 40 B_G671:C735_B B 671 B 735 19 1 2.208 -0.535 0.473 -8.069 4.940 41 B_U672:G734_B B 672 B 734 28 1 -0.469 -0.231 0.003 -9.644 -1.807 42 B_G673:C717_B B 673 B 717 19 1 -0.037 1.269 0.254 -2.052 -16.686 43 B_G674:A716_B B 674 B 716 8 1 -2.482 1.508 -0.233 -1.700 -25.535 44 B_A675:A715_B B 675 B 715 0.057 1.434 -0.247 0.973 -14.706 45 B_A676:G714_B B 676 B 714 8 -1.978 0.084 -0.139 9.056 -14.390 46 B_U677:G713_B B 677 B 713 -0.407 0.128 0.192 12.457 -3.796 47 B_U678:A712_B B 678 B 712 20 1 0.148 -0.270 -0.318 20.471 -3.822 48 B_C679:G711_B B 679 B 711 19 1 0.431 -0.316 0.055 10.490 1.979 49 B_C680:G710_B B 680 B 710 19 1 0.807 -0.458 0.051 3.213 2.197 50 B_C681:G709_B B 681 B 709 19 1 -0.478 -0.388 -0.071 -2.224 0.970 51 B_G682:C708_B B 682 B 708 19 1 -0.485 0.041 0.300 0.872 5.762 52 B_G683:C707_B B 683 B 707 19 1 3.154 1.382 -0.777 -24.109 1.746 53 B_A684:A706_B B 684 B 706 7.773 -3.448 0.600 -21.611 -21.344 54 B_G685:U705_B B 685 B 705 4.263 -2.359 0.972 7.382 -86.131 55 B_U686:A704_B B 686 B 704 24 4 -6.453 -4.676 0.482 -15.716 2.442 56 B_A687:G703_B B 687 B 703 11 10 -0.652 -0.480 -0.061 -2.141 1.228 57 B_G688:C699_B B 688 B 699 19 1 -0.627 -0.300 0.170 -6.279 -2.759 58 B_C689:G698_B B 689 B 698 19 1 7.677 -3.210 -0.272 -23.941 -23.979 59 B_G690:U697_B B 690 B 697 6.845 -4.935 0.198 -3.767 -7.074 60 B_G691:A696_B B 691 B 696 11 10 1.443 0.525 0.033 9.160 -179.634 61 B_A722:A733_B B 722 B 733 1 2 -0.863 4.951 -0.334 8.678 -95.003 62 B_G724:A665_B B 724 B 665 9 -0.305 -0.177 0.227 -1.979 0.101 63 B_G725:C732_B B 725 B 732 19 1 -0.180 -0.268 0.390 -4.712 -0.406 64 B_C726:G731_B B 726 B 731 19 1 7.619 -4.762 0.148 31.863 -49.985 65 B_G727:G730_B B 727 B 730 0.820 0.604 2.701 1.839 15.601 53.021 -0.140 -0.793 2.789 17.056 -2.010 55.137 1 AA_U794G795:A818A819_AA A 794 A 819 A 795 A 818 -1.319 -1.772 4.264 -6.065 -2.615 -11.046 11.291 -13.726 2.684 12.251 -28.415 -12.865 2 AA_G795A796:G817A818_AA A 795 A 818 A 796 A 817 -0.833 -0.350 2.820 -5.153 3.413 30.840 -1.206 0.691 2.864 6.338 9.568 31.439 3 AA_A796A797:G816G817_AA A 796 A 817 A 797 A 816 0.353 -0.594 3.397 -7.176 5.569 57.303 -0.918 -0.756 3.270 5.767 7.431 57.958 4 AA_A797G798:U815G816_AA A 797 A 816 A 798 A 815 0.058 -1.304 3.331 -1.551 2.119 43.783 -1.948 -0.226 3.263 2.838 2.077 43.858 5 AA_G798C799:G814U815_AA A 798 A 815 A 799 A 814 -0.380 -1.949 3.516 -0.147 11.359 25.895 -6.519 0.746 2.461 23.934 0.310 28.238 6 AA_C799G800:C813G814_AA A 799 A 814 A 800 A 813 -0.172 -0.836 3.015 -1.709 2.373 36.565 -1.625 0.059 2.962 3.774 2.718 36.678 7 AA_G800U801:A812C813_AA A 800 A 813 A 801 A 812 0.228 -1.241 3.170 -1.371 10.972 29.590 -4.127 -0.650 2.546 20.598 2.574 31.545 8 AA_U801G802:C811A812_AA A 801 A 812 A 802 A 811 0.439 -1.052 3.134 6.677 6.417 34.901 -2.557 0.184 2.933 10.473 -10.897 36.072 9 AA_G802C803:G810C811_AA A 802 A 811 A 803 A 810 0.138 -1.629 3.435 -4.190 6.027 33.479 -3.720 -0.897 3.065 10.309 7.167 34.252 10 AA_C803C804:G809G810_AA A 803 A 810 A 804 A 809 -2.323 -0.583 2.577 -2.026 16.598 45.160 -1.735 2.731 2.334 20.789 2.538 48.004 11 AA_C804G805:A808G809_AA A 804 A 809 A 805 A 808 0.801 -1.860 3.187 -1.663 6.049 36.336 -3.700 -1.475 2.813 9.611 2.642 36.856 12 FF_U1583C1584:G1611A1612_FF F 1583 F 1612 F 1584 F 1611 -0.831 -2.407 3.035 -0.496 4.893 22.110 -7.643 1.963 2.468 12.560 1.272 22.644 13 FF_C1584C1585:G1610G1611_FF F 1584 F 1611 F 1585 F 1610 -0.182 -1.657 3.749 5.167 11.973 30.869 -4.963 1.216 2.861 21.339 -9.209 33.449 14 FF_C1585G1586:C1609G1610_FF F 1585 F 1610 F 1586 F 1609 0.241 -1.132 2.934 -3.592 1.403 45.066 -1.583 -0.598 2.873 1.826 4.677 45.222 15 FF_G1586U1587:G1608C1609_FF F 1586 F 1609 F 1587 F 1608 -0.022 -0.648 3.548 12.499 7.801 55.648 -1.131 0.753 3.362 8.197 -13.134 57.414 16 FF_U1587G1588:A1607G1608_FF F 1587 F 1608 F 1588 F 1607 0.431 -0.587 2.745 14.489 3.897 28.905 -1.638 1.420 2.568 7.226 -26.864 32.493 17 FF_G1588G1589:A1606A1607_FF F 1588 F 1607 F 1589 F 1606 1.715 -1.737 4.901 -2.480 -7.257 -12.382 15.856 3.691 3.600 30.150 -10.305 -14.557 18 FF_G1589A1590:G1605A1606_FF F 1589 F 1606 F 1590 F 1605 -0.036 -0.376 3.136 -3.006 4.622 33.465 -1.352 -0.398 3.050 7.959 5.176 33.904 19 FF_G1592C1593:G1601C1602_FF F 1592 F 1602 F 1593 F 1601 -0.511 -1.867 3.318 -2.782 10.780 35.948 -4.221 0.451 2.698 16.972 4.380 37.578 20 FF_C1593C1594:G1600G1601_FF F 1593 F 1601 F 1594 F 1600 -0.636 -0.463 2.804 -6.786 7.905 53.262 -0.925 0.340 2.770 8.723 7.488 54.199 21 BB_G654A655:U751G752_BB B 654 B 752 B 655 B 751 0.627 -1.889 3.126 4.281 0.358 34.016 -3.260 -0.415 3.160 0.609 -7.281 34.278 22 BB_A655C656:G750U751_BB B 655 B 751 B 656 B 750 0.663 -2.609 4.130 2.578 1.658 29.115 -5.610 -0.615 4.020 3.287 -5.110 29.272 23 BB_C656G657:C749G750_BB B 656 B 750 B 657 B 749 0.891 -2.469 2.840 -6.959 9.308 40.206 -4.210 -1.808 2.067 13.210 9.876 41.785 24 BB_G657G658:C747C749_BB B 657 B 749 B 658 B 747 -0.039 -1.238 3.261 4.504 9.240 35.095 -3.189 0.654 2.829 14.932 -7.278 36.524 25 BB_G658U659:A746C747_BB B 658 B 747 B 659 B 746 0.767 -1.350 3.635 -5.344 7.851 29.959 -4.032 -2.464 3.015 14.728 10.026 31.395 26 BB_U659G660:C745A746_BB B 659 B 746 B 660 B 745 0.270 -1.776 3.406 5.728 6.643 36.483 -3.634 0.331 3.054 10.426 -8.991 37.488 27 BB_G660G661:C744C745_BB B 660 B 745 B 661 B 744 1.095 -2.441 3.433 4.731 5.635 16.326 -11.046 -0.833 2.658 18.657 -15.666 17.897 28 BB_G661G662:U743C744_BB B 661 B 744 B 662 B 743 -1.360 -1.230 3.114 -1.003 4.647 41.835 -2.163 1.796 2.997 6.483 1.399 42.093 29 BB_G662A663:G742U743_BB B 662 B 743 B 663 B 742 -0.478 -1.909 3.133 2.012 0.898 28.424 -4.070 1.404 3.032 1.825 -4.089 28.508 30 BB_A663G664:G741G742_BB B 663 B 742 B 664 B 741 0.737 -3.489 4.003 -5.047 0.682 25.363 -8.021 -3.315 3.695 1.534 11.348 25.861 31 BB_G664G666:U740G741_BB B 664 B 741 B 666 B 740 -0.525 -2.091 3.207 -2.670 1.643 37.029 -3.494 0.478 3.144 2.582 4.195 37.157 32 BB_G666G667:C739U740_BB B 666 B 740 B 667 B 739 -0.277 -1.715 3.429 2.048 7.187 36.055 -3.691 0.716 3.023 11.460 -3.266 36.796 33 BB_G667G668:C738C739_BB B 667 B 739 B 668 B 738 -0.362 -1.668 3.053 0.924 4.038 30.986 -3.784 0.829 2.806 7.516 -1.721 31.255 34 BB_G668U669:A737C738_BB B 668 B 738 B 669 B 737 0.513 -1.426 3.136 -1.897 5.632 25.841 -4.462 -1.574 2.724 12.385 4.172 26.504 35 BB_U669G670:C736A737_BB B 669 B 737 B 670 B 736 0.977 -2.131 3.429 4.832 6.937 31.525 -5.005 -0.898 3.017 12.488 -8.700 32.611 36 BB_G670G671:C735C736_BB B 670 B 736 B 671 B 735 0.510 -1.146 3.324 -0.986 -2.076 43.582 -1.338 -0.783 3.360 -2.794 1.327 43.639 37 BB_G671U672:G734C735_BB B 671 B 735 B 672 B 734 -1.403 -2.071 3.046 4.252 10.199 25.565 -6.219 3.715 1.847 21.797 -9.087 27.814 38 BB_U672G673:C717G734_BB B 672 B 734 B 673 B 717 -0.897 -0.878 3.035 -1.940 2.203 31.270 -2.005 1.320 3.017 4.075 3.589 31.404 39 BB_G673G674:A716C717_BB B 673 B 717 B 674 B 716 -0.769 -1.499 2.956 -0.270 9.985 23.000 -5.863 1.708 2.136 23.660 0.639 25.048 40 BB_G674A675:A715A716_BB B 674 B 716 B 675 B 715 0.453 -1.059 3.356 -1.825 8.934 38.205 -2.630 -0.890 3.019 13.416 2.741 39.239 41 BB_A675A676:G714A715_BB B 675 B 715 B 676 B 714 -0.288 -1.172 3.091 -6.662 4.965 23.381 -4.115 -1.187 2.763 11.786 15.812 24.794 42 BB_A676U677:G713G714_BB B 676 B 714 B 677 B 713 0.345 -1.288 3.358 -5.618 6.538 38.437 -2.679 -1.171 3.029 9.781 8.405 39.356 43 BB_U677U678:A712G713_BB B 677 B 713 B 678 B 712 0.379 -1.223 2.962 2.965 2.470 35.405 -2.322 -0.232 2.894 4.047 -4.858 35.608 44 BB_U678C679:G711A712_BB B 678 B 712 B 679 B 711 0.063 -1.832 3.558 -3.926 8.611 32.253 -4.606 -0.764 2.957 15.099 6.884 33.577 45 BB_C679C680:G710G711_BB B 679 B 711 B 680 B 710 -0.160 -1.926 3.307 1.952 7.690 35.187 -4.148 0.521 2.825 12.524 -3.180 36.042 46 BB_C680C681:G709G710_BB B 680 B 710 B 681 B 709 -0.041 -2.180 3.218 0.945 10.735 22.819 -7.631 0.326 2.000 25.393 -2.234 25.205 47 BB_C681G682:C708G709_BB B 681 B 709 B 682 B 708 0.899 -1.959 3.010 -1.068 4.303 30.290 -4.456 -1.887 2.681 8.179 2.030 30.605 48 BB_G682G683:C707C708_BB B 682 B 708 B 683 B 707 -0.303 -1.639 3.911 12.300 18.330 45.006 -3.420 1.351 2.909 22.425 -15.048 49.874 49 BB_G683A684:A706C707_BB B 683 B 707 B 684 B 706 -0.978 -1.484 3.338 0.920 12.049 53.429 -2.322 1.118 2.949 13.211 -1.008 54.681 50 BB_A684G685:U705A706_BB B 684 B 706 B 685 B 705 -3.306 -1.807 2.711 11.725 3.312 21.657 -4.745 9.607 0.589 8.046 -28.487 24.813 51 BB_G685U686:A704U705_BB B 685 B 705 B 686 B 704 5.096 0.419 3.544 14.930 -25.605 -13.957 2.238 10.792 -0.459 56.442 32.910 -32.695 52 BB_U686A687:G703A704_BB B 686 B 704 B 687 B 703 -0.112 -1.545 3.328 -1.582 1.442 33.337 -2.928 -0.069 3.262 2.511 2.753 33.404 53 BB_G688C689:G698C699_BB B 688 B 699 B 689 B 698 -1.573 -1.395 4.214 8.559 10.586 68.852 -1.682 1.748 3.799 9.271 -7.496 70.022 54 BB_C689G690:U697G698_BB B 689 B 698 B 690 B 697 1.277 -0.844 2.843 1.515 2.075 30.184 -1.979 -2.178 2.839 3.975 -2.902 30.291 55 BB_G690G691:A696U697_BB B 690 B 697 B 691 B 696 1.102 -3.565 -2.798 142.972 107.589 32.238 -0.700 -1.990 -1.990 54.026 -71.795 178.973 56 BB_A722G724:A665A733_BB B 722 B 733 B 724 B 665 -0.812 -0.231 3.347 -1.155 -1.793 -12.341 3.214 -5.111 3.191 8.258 -5.322 -12.523 57 BB_G724G725:C732A665_BB B 724 B 665 B 725 B 732 0.013 -2.272 3.338 -1.799 2.490 32.612 -4.456 -0.331 3.155 4.423 3.195 32.753 58 BB_G725C726:G731C732_BB B 725 B 732 B 726 B 731 -4.007 -1.978 2.183 -4.206 -11.928 56.340 -1.558 3.983 2.783 -12.459 4.394 57.628 59 BB_C726G727:G730G731_BB B 726 B 731 B 727 B 730 refinement 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.00000 0.00000 0.00000 Localization and dynamic behavior of ribosomal protein L30e Nat.Struct.Mol.Biol. 12 467 468 2005 US 1545-9993 15864315 10.1038/nsmb933 SPIDER polymer syn RNA (28-MER) 9159.627 1. polymer syn RNA (34-MER) 11055.760 1. polymer syn RNA (101-MER) 32985.922 1. polymer nat ribosomal protein L30 11515.587 1. polymer nat ribosomal protein L37a 8003.497 1. polymer nat 40S RIBOSOMAL PROTEIN S13 9918.871 1. polyribonucleotide no no GAUGAAGCGUGCCGAAAGGCACGUGGAA GAUGAAGCGUGCCGAAAGGCACGUGGAA polyribonucleotide no no CAACUCCGUGGAAGCCGUAAUGGCAGGAAGCGGA CAACUCCGUGGAAGCCGUAAUGGCAGGAAGCGGA polyribonucleotide no no UAGACGGUGGGAGAGGGUGGUGGAAUUCCCGGAGUAGCGGUGAAAUGCGCAGAUACCGGGAGGAACGCCGAUGGCGAAGG CAGCCACCUGGUCCACCCGUG UAGACGGUGGGAGAGGGUGGUGGAAUUCCCGGAGUAGCGGUGAAAUGCGCAGAUACCGGGAGGAACGCCGAUGGCGAAGG CAGCCACCUGGUCCACCCGUG polypeptide(L) no no KAKKSGENINNKLQLVMKSGKYTLGYKTVLKTLRSSKGKLIILANNCPPLRKSEIEYYAMLAKISVHHFHGNNVDLGTAC GKYYRVCCLSILDPGDSDIISTTT KAKKSGENINNKLQLVMKSGKYTLGYKTVLKTLRSSKGKLIILANNCPPLRKSEIEYYAMLAKISVHHFHGNNVDLGTAC GKYYRVCCLSILDPGDSDIISTTT polypeptide(L) no no IVGKYGTRYGASLRKQIKKMEVSQHSKYFCEFCGKFAVKRKAVGIWGCKDCGKVKAGGAYTMNTASAVTVRST IVGKYGTRYGASLRKQIKKMEVSQHSKYFCEFCGKFAVKRKAVGIWGCKDCGKVKAGGAYTMNTASAVTVRST polypeptide(L) no no SVTGSKILRILKAHGLAPEIPEDLYFLIKKAVAIRKHLERNRKDKDSKFRLILVESRIHRLARYYKRTKKLPPTWKYEST TAST SVTGSKILRILKAHGLAPEIPEDLYFLIKKAVAIRKHLERNRKDKDSKFRLILVESRIHRLARYYKRTKKLPPTWKYEST TAST bread wheat Triticum aestivum japonica cultivar-group Oryza sativa japonica cultivar-group Oryza sativa 1 792 792 G G A 2 793 793 A A A 3 794 794 U U A 4 795 795 G G A 5 796 796 A A A 6 797 797 A A A 7 798 798 G G A 8 799 799 C C A 9 800 800 G G A 10 801 801 U U A 11 802 802 G G A 12 803 803 C C A 13 804 804 C C A 14 805 805 G G A 15 806 806 A A A 16 807 807 A A A 17 808 808 A A A 18 809 809 G G A 19 810 810 G G A 20 811 811 C C A 21 812 812 A A A 22 813 813 C C A 23 814 814 G G A 24 815 815 U U A 25 816 816 G G A 26 817 817 G G A 27 818 818 A A A 28 819 819 A A A 1 1579 1579 C C F 2 1580 1580 A A F 3 1581 1581 A A F 4 1582 1582 C C F 5 1583 1583 U U F 6 1584 1584 C C F 7 1585 1585 C C F 8 1586 1586 G G F 9 1587 1587 U U F 10 1588 1588 G G F 11 1589 1589 G G F 12 1590 1590 A A F 13 1591 1591 A A F 14 1592 1592 G G F 15 1593 1593 C C F 16 1594 1594 C C F 17 1595 1595 G G F 18 1596 1596 U U F 19 1597 1597 A A F 20 1598 1598 A A F 21 1599 1599 U U F 22 1600 1600 G G F 23 1601 1601 G G F 24 1602 1602 C C F 25 1603 1603 A A F 26 1604 1604 G G F 27 1605 1605 G G F 28 1606 1606 A A F 29 1607 1607 A A F 30 1608 1608 G G F 31 1609 1609 C C F 32 1610 1610 G G F 33 1611 1611 G G F 34 1612 1612 A A F 1 652 652 U U B 2 653 653 A A B 3 654 654 G G B 4 655 655 A A B 5 656 656 C C B 6 657 657 G G B 7 658 658 G G B 8 659 659 U U B 9 660 660 G G B 10 661 661 G G B 11 662 662 G G B 12 663 663 A A B 13 664 664 G G B 14 665 665 A A B 15 666 666 G G B 16 667 667 G G B 17 668 668 G G B 18 669 669 U U B 19 670 670 G G B 20 671 671 G G B 21 672 672 U U B 22 673 673 G G B 23 674 674 G G B 24 675 675 A A B 25 676 676 A A B 26 677 677 U U B 27 678 678 U U B 28 679 679 C C B 29 680 680 C C B 30 681 681 C C B 31 682 682 G G B 32 683 683 G G B 33 684 684 A A B 34 685 685 G G B 35 686 686 U U B 36 687 687 A A B 37 688 688 G G B 38 689 689 C C B 39 690 690 G G B 40 691 691 G G B 41 692 692 U U B 42 693 693 G G B 43 694 694 A A B 44 695 695 A A B 45 696 696 A A B 46 697 697 U U B 47 698 698 G G B 48 699 699 C C B 49 700 700 G G B 50 701 701 C C B 51 702 702 A A B 52 703 703 G G B 53 704 704 A A B 54 705 705 U U B 55 706 706 A A B 56 707 707 C C B 57 708 708 C C B 58 709 709 G G B 59 710 710 G G B 60 711 711 G G B 61 712 712 A A B 62 713 713 G G B 63 714 714 G G B 64 715 715 A A B 65 716 716 A A B 66 717 717 C C B 67 718 718 G G B 68 719 719 C C B 69 720 720 C C B 70 721 721 G G B 71 722 722 A A B 72 723 723 U U B 73 724 724 G G B 74 725 725 G G B 75 726 726 C C B 76 727 727 G G B 77 728 728 A A B 78 729 729 A A B 79 730 730 G G B 80 731 731 G G B 81 732 732 C C B 82 733 733 A A B 83 734 734 G G B 84 735 735 C C B 85 736 736 C C B 86 737 737 A A B 87 738 738 C C B 88 739 739 C C B 89 740 740 U U B 90 741 741 G G B 91 742 742 G G B 92 743 743 U U B 93 744 744 C C B 94 745 745 C C B 95 746 746 A A B 96 747 747 C C B 97 748 748 C C B 98 749 749 C C B 99 750 750 G G B 100 751 751 U U B 101 752 752 G G B 1 1 1 LYS LYS C 2 2 2 ALA ALA C 3 3 3 LYS LYS C 4 4 4 LYS LYS C 5 5 5 SER SER C 6 6 6 GLY GLY C 7 7 7 GLU GLU C 8 8 8 ASN ASN C 9 9 9 ILE ILE C 10 10 10 ASN ASN C 11 11 11 ASN ASN C 12 12 12 LYS LYS C 13 13 13 LEU LEU C 14 14 14 GLN GLN C 15 15 15 LEU LEU C 16 16 16 VAL VAL C 17 17 17 MET MET C 18 18 18 LYS LYS C 19 19 19 SER SER C 20 20 20 GLY GLY C 21 21 21 LYS LYS C 22 22 22 TYR TYR C 23 23 23 THR THR C 24 24 24 LEU LEU C 25 25 25 GLY GLY C 26 26 26 TYR TYR C 27 27 27 LYS LYS C 28 28 28 THR THR C 29 29 29 VAL VAL C 30 30 30 LEU LEU C 31 31 31 LYS LYS C 32 32 32 THR THR C 33 33 33 LEU LEU C 34 34 34 ARG ARG C 35 35 35 SER SER C 36 36 36 SER SER C 37 37 37 LYS LYS C 38 38 38 GLY GLY C 39 39 39 LYS LYS C 40 40 40 LEU LEU C 41 41 41 ILE ILE C 42 42 42 ILE ILE C 43 43 43 LEU LEU C 44 44 44 ALA ALA C 45 45 45 ASN ASN C 46 46 46 ASN ASN C 47 47 47 CYS CYS C 48 48 48 PRO PRO C 49 49 49 PRO PRO C 50 50 50 LEU LEU C 51 51 51 ARG ARG C 52 52 52 LYS LYS C 53 53 53 SER SER C 54 54 54 GLU GLU C 55 55 55 ILE ILE C 56 56 56 GLU GLU C 57 57 57 TYR TYR C 58 58 58 TYR TYR C 59 59 59 ALA ALA C 60 60 60 MET MET C 61 61 61 LEU LEU C 62 62 62 ALA ALA C 63 63 63 LYS LYS C 64 64 64 ILE ILE C 65 65 65 SER SER C 66 66 66 VAL VAL C 67 67 67 HIS HIS C 68 68 68 HIS HIS C 69 69 69 PHE PHE C 70 70 70 HIS HIS C 71 71 71 GLY GLY C 72 72 72 ASN ASN C 73 73 73 ASN ASN C 74 74 74 VAL VAL C 75 75 75 ASP ASP C 76 76 76 LEU LEU C 77 77 77 GLY GLY C 78 78 78 THR THR C 79 79 79 ALA ALA C 80 80 80 CYS CYS C 81 81 81 GLY GLY C 82 82 82 LYS LYS C 83 83 83 TYR TYR C 84 84 84 TYR TYR C 85 85 85 ARG ARG C 86 86 86 VAL VAL C 87 87 87 CYS CYS C 88 88 88 CYS CYS C 89 89 89 LEU LEU C 90 90 90 SER SER C 91 91 91 ILE ILE C 92 92 92 LEU LEU C 93 93 93 ASP ASP C 94 94 94 PRO PRO C 95 95 95 GLY GLY C 96 96 96 ASP ASP C 97 97 97 SER SER C 98 98 98 ASP ASP C 99 99 99 ILE ILE C 100 100 100 ILE ILE C 101 101 101 SER SER C 102 102 102 THR THR C 103 103 103 THR THR C 104 104 104 THR THR C 1 10 10 ILE ILE D 2 11 11 VAL VAL D 3 12 12 GLY GLY D 4 13 13 LYS LYS D 5 14 14 TYR TYR D 6 15 15 GLY GLY D 7 16 16 THR THR D 8 17 17 ARG ARG D 9 18 18 TYR TYR D 10 19 19 GLY GLY D 11 20 20 ALA ALA D 12 21 21 SER SER D 13 22 22 LEU LEU D 14 23 23 ARG ARG D 15 24 24 LYS LYS D 16 25 25 GLN GLN D 17 26 26 ILE ILE D 18 27 27 LYS LYS D 19 28 28 LYS LYS D 20 29 29 MET MET D 21 30 30 GLU GLU D 22 31 31 VAL VAL D 23 32 32 SER SER D 24 33 33 GLN GLN D 25 34 34 HIS HIS D 26 35 35 SER SER D 27 36 36 LYS LYS D 28 37 37 TYR TYR D 29 38 38 PHE PHE D 30 39 39 CYS CYS D 31 40 40 GLU GLU D 32 41 41 PHE PHE D 33 42 42 CYS CYS D 34 43 43 GLY GLY D 35 44 44 LYS LYS D 36 45 45 PHE PHE D 37 46 46 ALA ALA D 38 47 47 VAL VAL D 39 48 48 LYS LYS D 40 49 49 ARG ARG D 41 50 50 LYS LYS D 42 51 51 ALA ALA D 43 52 52 VAL VAL D 44 53 53 GLY GLY D 45 54 54 ILE ILE D 46 55 55 TRP TRP D 47 56 56 GLY GLY D 48 57 57 CYS CYS D 49 58 58 LYS LYS D 50 59 59 ASP ASP D 51 60 60 CYS CYS D 52 61 61 GLY GLY D 53 62 62 LYS LYS D 54 63 63 VAL VAL D 55 64 64 LYS LYS D 56 65 65 ALA ALA D 57 66 66 GLY GLY D 58 67 67 GLY GLY D 59 68 68 ALA ALA D 60 69 69 TYR TYR D 61 70 70 THR THR D 62 71 71 MET MET D 63 72 72 ASN ASN D 64 73 73 THR THR D 65 74 74 ALA ALA D 66 75 75 SER SER D 67 76 76 ALA ALA D 68 77 77 VAL VAL D 69 78 78 THR THR D 70 79 79 VAL VAL D 71 80 80 ARG ARG D 72 81 81 SER SER D 73 82 82 THR THR D 1 65 65 SER SER E 2 66 66 VAL VAL E 3 67 67 THR THR E 4 68 68 GLY GLY E 5 69 69 SER SER E 6 70 70 LYS LYS E 7 71 71 ILE ILE E 8 72 72 LEU LEU E 9 73 73 ARG ARG E 10 74 74 ILE ILE E 11 75 75 LEU LEU E 12 76 76 LYS LYS E 13 77 77 ALA ALA E 14 78 78 HIS HIS E 15 79 79 GLY GLY E 16 80 80 LEU LEU E 17 81 81 ALA ALA E 18 82 82 PRO PRO E 19 83 83 GLU GLU E 20 84 84 ILE ILE E 21 85 85 PRO PRO E 22 86 86 GLU GLU E 23 87 87 ASP ASP E 24 88 88 LEU LEU E 25 89 89 TYR TYR E 26 90 90 PHE PHE E 27 91 91 LEU LEU E 28 92 92 ILE ILE E 29 93 93 LYS LYS E 30 94 94 LYS LYS E 31 95 95 ALA ALA E 32 96 96 VAL VAL E 33 97 97 ALA ALA E 34 98 98 ILE ILE E 35 99 99 ARG ARG E 36 100 100 LYS LYS E 37 101 101 HIS HIS E 38 102 102 LEU LEU E 39 103 103 GLU GLU E 40 104 104 ARG ARG E 41 105 105 ASN ASN E 42 106 106 ARG ARG E 43 107 107 LYS LYS E 44 108 108 ASP ASP E 45 109 109 LYS LYS E 46 110 110 ASP ASP E 47 111 111 SER SER E 48 112 112 LYS LYS E 49 113 113 PHE PHE E 50 114 114 ARG ARG E 51 115 115 LEU LEU E 52 116 116 ILE ILE E 53 117 117 LEU LEU E 54 118 118 VAL VAL E 55 119 119 GLU GLU E 56 120 120 SER SER E 57 121 121 ARG ARG E 58 122 122 ILE ILE E 59 123 123 HIS HIS E 60 124 124 ARG ARG E 61 125 125 LEU LEU E 62 126 126 ALA ALA E 63 127 127 ARG ARG E 64 128 128 TYR TYR E 65 129 129 TYR TYR E 66 130 130 LYS LYS E 67 131 131 ARG ARG E 68 132 132 THR THR E 69 133 133 LYS LYS E 70 134 134 LYS LYS E 71 135 135 LEU LEU E 72 136 136 PRO PRO E 73 137 137 PRO PRO E 74 138 138 THR THR E 75 139 139 TRP TRP E 76 140 140 LYS LYS E 77 141 141 TYR TYR E 78 142 142 GLU GLU E 79 143 143 SER SER E 80 144 144 THR THR E 81 145 145 THR THR E 82 146 146 ALA ALA E 83 147 147 SER SER E 84 148 148 THR THR E 2059 3517 0 0 5576 9.5 Localization and dynamic behavior of ribosomal protein L30e ribosomal protein L30/ribosomal protein L37a40S RIBOSOMAL PROTEIN S13//RNA Complex N N 1 N N 2 N N 3 N N 4 N N 5 N N 6 x,y,z x,y,z x,y,z x,y,z x,y,z x,y,z HELX_P 1 ILE D 9 MET D 17 ILE C 9 MET C 17 1 9 HELX_P 2 GLY D 25 SER D 35 GLY C 25 SER C 35 1 11 HELX_P 3 LEU D 50 ALA D 62 LEU C 50 ALA C 62 1 13 HELX_P 4 VAL D 74 LYS D 82 VAL C 74 LYS C 82 1 9 HELX_P 5 ILE E 1 GLY E 6 ILE D 10 GLY D 15 5 6 HELX_P 6 GLY E 10 SER E 26 GLY D 19 SER D 35 1 17 HELX_P 7 THR E 64 THR E 73 THR D 73 THR D 82 1 10 HELX_P 8 THR F 3 GLY F 15 THR E 67 GLY E 79 1 13 HELX_P 9 GLU F 22 LEU F 38 GLU E 86 LEU E 102 1 17 HELX_P 10 LYS F 45 LYS F 69 LYS E 109 LYS E 133 1 25 HELX_P 11 LEU F 71 THR F 80 LEU E 135 THR E 144 1 10 disulf D CYS 47 SG 1_555 D CYS 87 SG C CYS 47 C CYS 87 1_555 disulf E CYS 30 SG 1_555 E CYS 48 SG D CYS 39 D CYS 57 1_555 disulf E CYS 33 SG 1_555 E CYS 51 SG D CYS 42 D CYS 60 1_555 mismat A G 4 1_555 A A 27 A G 795 A A 818 1_555 mismat A A 5 1_555 A G 26 A A 796 A G 817 1_555 mismat A A 6 1_555 A G 25 A A 797 A G 816 1_555 mismat A G 7 1_555 A U 24 A G 798 A U 815 1_555 mismat A G 14 1_555 A A 17 A G 805 A A 808 1_555 mismat B U 9 1_555 B G 30 F U 1587 F G 1608 1_555 mismat B G 10 1_555 B A 29 F G 1588 F A 1607 1_555 mismat B G 11 1_555 B A 28 F G 1589 F A 1606 1_555 mismat B A 12 1_555 B G 27 F A 1590 F G 1605 1_555 mismat C G 3 1_555 C G 101 B G 654 B G 752 1_555 mismat C G 11 1_555 C U 92 B G 662 B U 743 1_555 mismat C A 12 1_555 C G 91 B A 663 B G 742 1_555 mismat C G 13 1_555 C G 90 B G 664 B G 741 1_555 mismat C A 14 1_555 C G 73 B A 665 B G 724 1_555 mismat C G 15 1_555 C U 89 B G 666 B U 740 1_555 mismat C U 21 1_555 C G 83 B U 672 B G 734 1_555 mismat C G 23 1_555 C A 65 B G 674 B A 716 1_555 mismat C A 24 1_555 C A 64 B A 675 B A 715 1_555 mismat C A 25 1_555 C G 63 B A 676 B G 714 1_555 mismat C U 26 1_555 C G 62 B U 677 B G 713 1_555 mismat C A 33 1_555 C A 55 B A 684 B A 706 1_555 mismat C G 34 1_555 C U 54 B G 685 B U 705 1_555 mismat C A 36 1_555 C G 49 B A 687 B G 700 1_555 mismat C A 36 1_555 C G 52 B A 687 B G 703 1_555 mismat C G 37 1_555 C A 53 B G 688 B A 704 1_555 mismat C G 39 1_555 C U 46 B G 690 B U 697 1_555 mismat C G 40 1_555 C A 45 B G 691 B A 696 1_555 mismat C A 71 1_555 C A 82 B A 722 B A 733 1_555 mismat C G 76 1_555 C G 79 B G 727 B G 730 1_555 mismat C C 97 1_555 C C 98 B C 748 B C 749 1_555 hydrog A U 3 O2 1_555 A A 27 N6 A U 794 A A 818 1_555 U-A PAIR hydrog A U 3 N3 1_555 A A 28 N1 A U 794 A A 819 1_555 U-A PAIR hydrog A G 4 N2 1_555 A A 27 N7 A G 795 A A 818 1_555 TYPE_11_PAIR hydrog A G 4 N3 1_555 A A 27 N6 A G 795 A A 818 1_555 TYPE_11_PAIR hydrog A A 5 N6 1_555 A G 26 N3 A A 796 A G 817 1_555 TYPE_11_PAIR hydrog A A 5 N7 1_555 A G 26 N2 A A 796 A G 817 1_555 TYPE_11_PAIR hydrog A A 6 N6 1_555 A G 25 N3 A A 797 A G 816 1_555 TYPE_11_PAIR hydrog A A 6 N7 1_555 A G 25 N2 A A 797 A G 816 1_555 TYPE_11_PAIR hydrog A G 7 N1 1_555 A U 24 O2 A G 798 A U 815 1_555 TYPE_28_PAIR hydrog A G 7 O6 1_555 A U 24 N3 A G 798 A U 815 1_555 TYPE_28_PAIR hydrog A C 8 N3 1_555 A G 23 N1 A C 799 A G 814 1_555 WATSON-CRICK hydrog A C 8 N4 1_555 A G 23 O6 A C 799 A G 814 1_555 WATSON-CRICK hydrog A C 8 O2 1_555 A G 23 N2 A C 799 A G 814 1_555 WATSON-CRICK hydrog A G 9 N1 1_555 A C 22 N3 A G 800 A C 813 1_555 WATSON-CRICK hydrog A G 9 N2 1_555 A C 22 O2 A G 800 A C 813 1_555 WATSON-CRICK hydrog A G 9 O6 1_555 A C 22 N4 A G 800 A C 813 1_555 WATSON-CRICK hydrog A U 10 N3 1_555 A A 21 N1 A U 801 A A 812 1_555 WATSON-CRICK hydrog A U 10 O4 1_555 A A 21 N6 A U 801 A A 812 1_555 WATSON-CRICK hydrog A G 11 N1 1_555 A C 20 N3 A G 802 A C 811 1_555 WATSON-CRICK hydrog A G 11 N2 1_555 A C 20 O2 A G 802 A C 811 1_555 WATSON-CRICK hydrog A G 11 O6 1_555 A C 20 N4 A G 802 A C 811 1_555 WATSON-CRICK hydrog A C 12 N3 1_555 A G 19 N1 A C 803 A G 810 1_555 WATSON-CRICK hydrog A C 12 N4 1_555 A G 19 O6 A C 803 A G 810 1_555 WATSON-CRICK hydrog A C 12 O2 1_555 A G 19 N2 A C 803 A G 810 1_555 WATSON-CRICK hydrog A C 13 N3 1_555 A G 18 N1 A C 804 A G 809 1_555 WATSON-CRICK hydrog A C 13 N4 1_555 A G 18 O6 A C 804 A G 809 1_555 WATSON-CRICK hydrog A C 13 O2 1_555 A G 18 N2 A C 804 A G 809 1_555 WATSON-CRICK hydrog A G 14 N2 1_555 A A 17 N7 A G 805 A A 808 1_555 G-A MISPAIR hydrog B U 5 N3 1_555 B A 34 N1 F U 1583 F A 1612 1_555 WATSON-CRICK hydrog B U 5 O4 1_555 B A 34 N6 F U 1583 F A 1612 1_555 WATSON-CRICK hydrog B C 6 N3 1_555 B G 33 N1 F C 1584 F G 1611 1_555 WATSON-CRICK hydrog B C 6 N4 1_555 B G 33 O6 F C 1584 F G 1611 1_555 WATSON-CRICK hydrog B C 6 O2 1_555 B G 33 N2 F C 1584 F G 1611 1_555 WATSON-CRICK hydrog B C 7 N3 1_555 B G 32 N1 F C 1585 F G 1610 1_555 WATSON-CRICK hydrog B C 7 N4 1_555 B G 32 O6 F C 1585 F G 1610 1_555 WATSON-CRICK hydrog B C 7 O2 1_555 B G 32 N2 F C 1585 F G 1610 1_555 WATSON-CRICK hydrog B G 8 N1 1_555 B C 31 N3 F G 1586 F C 1609 1_555 WATSON-CRICK hydrog B G 8 N2 1_555 B C 31 O2 F G 1586 F C 1609 1_555 WATSON-CRICK hydrog B G 8 O6 1_555 B C 31 N4 F G 1586 F C 1609 1_555 WATSON-CRICK hydrog B U 9 N3 1_555 B G 30 O6 F U 1587 F G 1608 1_555 TYPE_28_PAIR hydrog B U 9 O2 1_555 B G 30 N1 F U 1587 F G 1608 1_555 TYPE_28_PAIR hydrog B G 10 N2 1_555 B A 29 N7 F G 1588 F A 1607 1_555 TYPE_11_PAIR hydrog B G 10 N3 1_555 B A 29 N6 F G 1588 F A 1607 1_555 TYPE_11_PAIR hydrog B G 11 N2 1_555 B A 28 N7 F G 1589 F A 1606 1_555 G-A MISPAIR hydrog B A 12 N6 1_555 B G 27 N3 F A 1590 F G 1605 1_555 TYPE_11_PAIR hydrog B A 12 N7 1_555 B G 27 N2 F A 1590 F G 1605 1_555 TYPE_11_PAIR hydrog B G 14 N1 1_555 B C 24 N3 F G 1592 F C 1602 1_555 WATSON-CRICK hydrog B G 14 N2 1_555 B C 24 O2 F G 1592 F C 1602 1_555 WATSON-CRICK hydrog B G 14 O6 1_555 B C 24 N4 F G 1592 F C 1602 1_555 WATSON-CRICK hydrog B C 15 N3 1_555 B G 23 N1 F C 1593 F G 1601 1_555 WATSON-CRICK hydrog B C 15 N4 1_555 B G 23 O6 F C 1593 F G 1601 1_555 WATSON-CRICK hydrog B C 15 O2 1_555 B G 23 N2 F C 1593 F G 1601 1_555 WATSON-CRICK hydrog B C 16 N3 1_555 B G 22 N1 F C 1594 F G 1600 1_555 WATSON-CRICK hydrog B C 16 N4 1_555 B G 22 O6 F C 1594 F G 1600 1_555 WATSON-CRICK hydrog B C 16 O2 1_555 B G 22 N2 F C 1594 F G 1600 1_555 WATSON-CRICK hydrog C G 3 O6 1_555 C G 101 N2 B G 654 B G 752 1_555 G-G MISPAIR hydrog C A 4 N1 1_555 C U 100 N3 B A 655 B U 751 1_555 WATSON-CRICK hydrog C A 4 N6 1_555 C U 100 O4 B A 655 B U 751 1_555 WATSON-CRICK hydrog C C 5 N3 1_555 C G 99 N1 B C 656 B G 750 1_555 WATSON-CRICK hydrog C C 5 N4 1_555 C G 99 O6 B C 656 B G 750 1_555 WATSON-CRICK hydrog C C 5 O2 1_555 C G 99 N2 B C 656 B G 750 1_555 WATSON-CRICK hydrog C G 6 N1 1_555 C C 98 N3 B G 657 B C 749 1_555 WATSON-CRICK hydrog C G 6 N2 1_555 C C 98 O2 B G 657 B C 749 1_555 WATSON-CRICK hydrog C G 6 O6 1_555 C C 98 N4 B G 657 B C 749 1_555 WATSON-CRICK hydrog C G 7 N1 1_555 C C 96 N3 B G 658 B C 747 1_555 WATSON-CRICK hydrog C G 7 N2 1_555 C C 96 O2 B G 658 B C 747 1_555 WATSON-CRICK hydrog C G 7 O6 1_555 C C 96 N4 B G 658 B C 747 1_555 WATSON-CRICK hydrog C U 8 N3 1_555 C A 95 N1 B U 659 B A 746 1_555 WATSON-CRICK hydrog C U 8 O4 1_555 C A 95 N6 B U 659 B A 746 1_555 WATSON-CRICK hydrog C G 9 N1 1_555 C C 94 N3 B G 660 B C 745 1_555 WATSON-CRICK hydrog C G 9 N2 1_555 C C 94 O2 B G 660 B C 745 1_555 WATSON-CRICK hydrog C G 9 O6 1_555 C C 94 N4 B G 660 B C 745 1_555 WATSON-CRICK hydrog C G 10 N1 1_555 C C 93 N3 B G 661 B C 744 1_555 WATSON-CRICK hydrog C G 10 N2 1_555 C C 93 O2 B G 661 B C 744 1_555 WATSON-CRICK hydrog C G 10 O6 1_555 C C 93 N4 B G 661 B C 744 1_555 WATSON-CRICK hydrog C G 11 N1 1_555 C U 92 O2 B G 662 B U 743 1_555 TYPE_28_PAIR hydrog C G 11 O6 1_555 C U 92 N3 B G 662 B U 743 1_555 TYPE_28_PAIR hydrog C A 12 N1 1_555 C G 91 N1 B A 663 B G 742 1_555 TYPE_8_PAIR hydrog C A 12 N6 1_555 C G 91 O6 B A 663 B G 742 1_555 TYPE_8_PAIR hydrog C G 13 N1 1_555 C G 90 O6 B G 664 B G 741 1_555 G-G MISPAIR hydrog C A 14 N6 1_555 C G 73 O6 B A 665 B G 724 1_555 TYPE_9_PAIR hydrog C A 14 N7 1_555 C G 73 N1 B A 665 B G 724 1_555 TYPE_9_PAIR hydrog C G 15 N1 1_555 C U 89 O2 B G 666 B U 740 1_555 TYPE_28_PAIR hydrog C G 15 O6 1_555 C U 89 N3 B G 666 B U 740 1_555 TYPE_28_PAIR hydrog C G 16 N1 1_555 C C 88 N3 B G 667 B C 739 1_555 WATSON-CRICK hydrog C G 16 N2 1_555 C C 88 O2 B G 667 B C 739 1_555 WATSON-CRICK hydrog C G 16 O6 1_555 C C 88 N4 B G 667 B C 739 1_555 WATSON-CRICK hydrog C G 17 N1 1_555 C C 87 N3 B G 668 B C 738 1_555 WATSON-CRICK hydrog C G 17 N2 1_555 C C 87 O2 B G 668 B C 738 1_555 WATSON-CRICK hydrog C G 17 O6 1_555 C C 87 N4 B G 668 B C 738 1_555 WATSON-CRICK hydrog C U 18 N3 1_555 C A 86 N1 B U 669 B A 737 1_555 WATSON-CRICK hydrog C U 18 O4 1_555 C A 86 N6 B U 669 B A 737 1_555 WATSON-CRICK hydrog C G 19 N1 1_555 C C 85 N3 B G 670 B C 736 1_555 WATSON-CRICK hydrog C G 19 N2 1_555 C C 85 O2 B G 670 B C 736 1_555 WATSON-CRICK hydrog C G 19 O6 1_555 C C 85 N4 B G 670 B C 736 1_555 WATSON-CRICK hydrog C G 20 N1 1_555 C C 84 N3 B G 671 B C 735 1_555 WATSON-CRICK hydrog C G 20 N2 1_555 C C 84 O2 B G 671 B C 735 1_555 WATSON-CRICK hydrog C G 20 O6 1_555 C C 84 N4 B G 671 B C 735 1_555 WATSON-CRICK hydrog C U 21 N3 1_555 C G 83 O6 B U 672 B G 734 1_555 TYPE_28_PAIR hydrog C U 21 O2 1_555 C G 83 N1 B U 672 B G 734 1_555 TYPE_28_PAIR hydrog C G 22 N1 1_555 C C 66 N3 B G 673 B C 717 1_555 WATSON-CRICK hydrog C G 22 N2 1_555 C C 66 O2 B G 673 B C 717 1_555 WATSON-CRICK hydrog C G 22 O6 1_555 C C 66 N4 B G 673 B C 717 1_555 WATSON-CRICK hydrog C G 23 N1 1_555 C A 65 N1 B G 674 B A 716 1_555 TYPE_8_PAIR hydrog C G 23 O6 1_555 C A 65 N6 B G 674 B A 716 1_555 TYPE_8_PAIR hydrog C A 24 N6 1_555 C A 64 N1 B A 675 B A 715 1_555 A-A MISPAIR hydrog C A 25 N1 1_555 C G 63 N1 B A 676 B G 714 1_555 TYPE_8_PAIR hydrog C A 25 N6 1_555 C G 63 O6 B A 676 B G 714 1_555 TYPE_8_PAIR hydrog C U 26 O4 1_555 C G 62 N1 B U 677 B G 713 1_555 U-G MISPAIR hydrog C U 27 N3 1_555 C A 61 N1 B U 678 B A 712 1_555 WATSON-CRICK hydrog C U 27 O4 1_555 C A 61 N6 B U 678 B A 712 1_555 WATSON-CRICK hydrog C C 28 N3 1_555 C G 60 N1 B C 679 B G 711 1_555 WATSON-CRICK hydrog C C 28 N4 1_555 C G 60 O6 B C 679 B G 711 1_555 WATSON-CRICK hydrog C C 28 O2 1_555 C G 60 N2 B C 679 B G 711 1_555 WATSON-CRICK hydrog C C 29 N3 1_555 C G 59 N1 B C 680 B G 710 1_555 WATSON-CRICK hydrog C C 29 N4 1_555 C G 59 O6 B C 680 B G 710 1_555 WATSON-CRICK hydrog C C 29 O2 1_555 C G 59 N2 B C 680 B G 710 1_555 WATSON-CRICK hydrog C C 30 N3 1_555 C G 58 N1 B C 681 B G 709 1_555 WATSON-CRICK hydrog C C 30 N4 1_555 C G 58 O6 B C 681 B G 709 1_555 WATSON-CRICK hydrog C C 30 O2 1_555 C G 58 N2 B C 681 B G 709 1_555 WATSON-CRICK hydrog C G 31 N1 1_555 C C 57 N3 B G 682 B C 708 1_555 WATSON-CRICK hydrog C G 31 N2 1_555 C C 57 O2 B G 682 B C 708 1_555 WATSON-CRICK hydrog C G 31 O6 1_555 C C 57 N4 B G 682 B C 708 1_555 WATSON-CRICK hydrog C G 32 N1 1_555 C C 56 N3 B G 683 B C 707 1_555 WATSON-CRICK hydrog C G 32 N2 1_555 C C 56 O2 B G 683 B C 707 1_555 WATSON-CRICK hydrog C G 32 O6 1_555 C C 56 N4 B G 683 B C 707 1_555 WATSON-CRICK hydrog C A 33 N1 1_555 C A 55 N6 B A 684 B A 706 1_555 A-A MISPAIR hydrog C G 34 N2 1_555 C U 54 O4 B G 685 B U 705 1_555 G-U MISPAIR hydrog C U 35 N3 1_555 C A 53 N7 B U 686 B A 704 1_555 REVERSED HOOGSTEEN hydrog C U 35 O2 1_555 C A 53 N6 B U 686 B A 704 1_555 REVERSED HOOGSTEEN hydrog C A 36 N3 1_555 C G 49 N2 B A 687 B G 700 1_555 A-G MISPAIR hydrog C A 36 N6 1_555 C G 52 N3 B A 687 B G 703 1_555 TYPE_11_PAIR hydrog C A 36 N7 1_555 C G 52 N2 B A 687 B G 703 1_555 TYPE_11_PAIR hydrog C G 37 N1 1_555 C C 48 N3 B G 688 B C 699 1_555 WATSON-CRICK hydrog C G 37 N2 1_555 C C 48 O2 B G 688 B C 699 1_555 WATSON-CRICK hydrog C G 37 O6 1_555 C C 48 N4 B G 688 B C 699 1_555 WATSON-CRICK hydrog C G 37 N2 1_555 C A 53 N3 B G 688 B A 704 1_555 G-A MISPAIR hydrog C C 38 N3 1_555 C G 47 N1 B C 689 B G 698 1_555 WATSON-CRICK hydrog C C 38 N4 1_555 C G 47 O6 B C 689 B G 698 1_555 WATSON-CRICK hydrog C C 38 O2 1_555 C G 47 N2 B C 689 B G 698 1_555 WATSON-CRICK hydrog C G 39 N2 1_555 C U 46 O4 B G 690 B U 697 1_555 G-U MISPAIR hydrog C G 40 N2 1_555 C A 45 N7 B G 691 B A 696 1_555 TYPE_11_PAIR hydrog C G 40 N3 1_555 C A 45 N6 B G 691 B A 696 1_555 TYPE_11_PAIR hydrog C A 71 N1 1_555 C A 82 N6 B A 722 B A 733 1_555 TYPE_1_PAIR hydrog C A 71 N6 1_555 C A 82 N1 B A 722 B A 733 1_555 TYPE_1_PAIR hydrog C G 74 N1 1_555 C C 81 N3 B G 725 B C 732 1_555 WATSON-CRICK hydrog C G 74 N2 1_555 C C 81 O2 B G 725 B C 732 1_555 WATSON-CRICK hydrog C G 74 O6 1_555 C C 81 N4 B G 725 B C 732 1_555 WATSON-CRICK hydrog C C 75 N3 1_555 C G 80 N1 B C 726 B G 731 1_555 WATSON-CRICK hydrog C C 75 N4 1_555 C G 80 O6 B C 726 B G 731 1_555 WATSON-CRICK hydrog C C 75 O2 1_555 C G 80 N2 B C 726 B G 731 1_555 WATSON-CRICK hydrog C G 76 N2 1_555 C G 79 N7 B G 727 B G 730 1_555 G-G MISPAIR hydrog C C 97 O2 1_555 C C 98 N4 B C 748 B C 749 1_555 C-C MISPAIR For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. 4 3 anti-parallel anti-parallel parallel anti-parallel anti-parallel THR D 23 LEU D 24 THR C 23 LEU C 24 CYS D 88 ILE D 91 CYS C 88 ILE C 91 LEU D 40 LEU D 43 LEU C 40 LEU C 43 SER D 65 HIS D 68 SER C 65 HIS C 68 VAL E 38 ALA E 42 VAL D 47 ALA D 51 ILE E 45 CYS E 48 ILE D 54 CYS D 57 VAL E 54 ALA E 56 VAL D 63 ALA D 65 N THR D 23 N THR C 23 O SER D 90 O SER C 90 O ILE D 91 O ILE C 91 N LEU D 40 N LEU C 40 N ILE D 41 N ILE C 41 O SER D 65 O SER C 65 N LYS E 41 N LYS D 50 O ILE E 45 O ILE D 54 N TRP E 46 N TRP D 55 O LYS E 55 O LYS D 64 RNA linking y GUANOSINE-5'-MONOPHOSPHATE C10 H14 N5 O8 P1 363.223 RNA linking y ADENOSINE-5'-MONOPHOSPHATE C10 H14 N5 O7 P1 347.224 RNA linking y URIDINE-5'-MONOPHOSPHATE C9 H13 N2 O9 P1 324.183 RNA linking y CYTIDINE-5'-MONOPHOSPHATE C9 H14 N3 O8 P1 323.199 L-peptide linking y LYSINE C6 H15 N2 O2 1+ 147.197 L-peptide linking y ALANINE C3 H7 N1 O2 89.094 L-peptide linking y SERINE C3 H7 N1 O3 105.093 L-peptide linking y GLYCINE C2 H5 N1 O2 75.067 L-peptide linking y GLUTAMIC ACID C5 H9 N1 O4 147.130 L-peptide linking y ASPARAGINE C4 H8 N2 O3 132.119 L-peptide linking y ISOLEUCINE C6 H13 N1 O2 131.174 L-peptide linking y LEUCINE C6 H13 N1 O2 131.174 L-peptide linking y GLUTAMINE C5 H10 N2 O3 146.146 L-peptide linking y VALINE C5 H11 N1 O2 117.147 L-peptide linking y METHIONINE C5 H11 N1 O2 S1 149.207 L-peptide linking y TYROSINE C9 H11 N1 O3 181.191 L-peptide linking y THREONINE C4 H9 N1 O3 119.120 L-peptide linking y ARGININE C6 H15 N4 O2 1+ 175.210 L-peptide linking y CYSTEINE C3 H7 N1 O2 S1 121.154 L-peptide linking y PROLINE C5 H10 N1 O2 116.140 L-peptide linking y HISTIDINE C6 H10 N3 O2 1+ 156.164 L-peptide linking y PHENYLALANINE C9 H11 N1 O2 165.191 L-peptide linking y ASPARTIC ACID C4 H7 N1 O4 133.104 L-peptide linking y TRYPTOPHAN C11 H12 N2 O2 204.228 1 2 3 4 5 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic 2005-07-05 initial release 1 ATOM P P G A 1 1 34.498 35.126 22.282 1.00 26.32 792 G A P 1 ATOM O OP1 G A 1 1 34.863 36.493 22.704 1.00 29.50 792 G A O1P 1 ATOM O OP2 G A 1 1 34.142 34.115 23.301 1.00 27.00 792 G A O2P 1 ATOM O O5' G A 1 1 33.289 35.197 21.243 1.00 26.45 792 G A O5* 1 ATOM C C5' G A 1 1 33.370 36.049 20.098 1.00 26.79 792 G A C5* 1 ATOM C C4' G A 1 1 32.257 35.749 19.121 1.00 26.40 792 G A C4* 1 ATOM O O4' G A 1 1 32.369 34.380 18.641 1.00 26.36 792 G A O4* 1 ATOM C C3' G A 1 1 30.828 35.842 19.623 1.00 26.58 792 G A C3* 1 ATOM O O3' G A 1 1 30.317 37.165 19.670 1.00 27.27 792 G A O3* 1 ATOM C C2' G A 1 1 30.087 35.007 18.595 1.00 26.20 792 G A C2* 1 ATOM O O2' G A 1 1 29.883 35.727 17.397 1.00 27.07 792 G A O2* 1 ATOM C C1' G A 1 1 31.079 33.871 18.355 1.00 25.35 792 G A C1* 1 ATOM N N9 G A 1 1 30.782 32.780 19.283 1.00 23.74 792 G A N9 1 ATOM C C8 G A 1 1 31.463 32.434 20.427 1.00 22.38 792 G A C8 1 ATOM N N7 G A 1 1 30.884 31.474 21.096 1.00 22.08 792 G A N7 1 ATOM C C5 G A 1 1 29.768 31.151 20.336 1.00 22.77 792 G A C5 1 ATOM C C6 G A 1 1 28.749 30.194 20.558 1.00 21.58 792 G A C6 1 ATOM O O6 G A 1 1 28.625 29.412 21.498 1.00 22.79 792 G A O6 1 ATOM N N1 G A 1 1 27.805 30.205 19.540 1.00 19.95 792 G A N1 1 ATOM C C2 G A 1 1 27.836 31.026 18.447 1.00 20.84 792 G A C2 1 ATOM N N2 G A 1 1 26.834 30.895 17.578 1.00 19.34 792 G A N2 1 ATOM N N3 G A 1 1 28.780 31.918 18.223 1.00 22.11 792 G A N3 1 ATOM C C4 G A 1 1 29.704 31.930 19.202 1.00 22.74 792 G A C4 1 ATOM P P A A 1 2 29.091 37.499 20.655 1.00 27.29 793 A A P 1 ATOM O OP1 A A 1 2 28.864 38.955 20.575 1.00 30.27 793 A A O1P 1 ATOM O OP2 A A 1 2 29.338 36.864 21.979 1.00 27.16 793 A A O2P 1 ATOM O O5' A A 1 2 27.841 36.779 19.985 1.00 26.22 793 A A O5* 1 ATOM C C5' A A 1 2 27.408 37.150 18.672 1.00 26.15 793 A A C5* 1 ATOM C C4' A A 1 2 26.255 36.289 18.235 1.00 25.44 793 A A C4* 1 ATOM O O4' A A 1 2 26.650 34.895 18.251 1.00 25.32 793 A A O4* 1 ATOM C C3' A A 1 2 25.013 36.336 19.100 1.00 25.46 793 A A C3* 1 ATOM O O3' A A 1 2 24.193 37.442 18.755 1.00 27.90 793 A A O3* 1 ATOM C C2' A A 1 2 24.339 35.019 18.759 1.00 24.16 793 A A C2* 1 ATOM O O2' A A 1 2 23.683 35.111 17.515 1.00 23.98 793 A A O2* 1 ATOM C C1' A A 1 2 25.538 34.090 18.595 1.00 23.57 793 A A C1* 1 ATOM N N9 A A 1 2 25.860 33.340 19.812 1.00 21.67 793 A A N9 1 ATOM C C8 A A 1 2 26.939 33.499 20.644 1.00 20.96 793 A A C8 1 ATOM N N7 A A 1 2 26.946 32.677 21.662 1.00 21.10 793 A A N7 1 ATOM C C5 A A 1 2 25.798 31.923 21.490 1.00 19.31 793 A A C5 1 ATOM C C6 A A 1 2 25.241 30.874 22.231 1.00 18.92 793 A A C6 1 ATOM N N6 A A 1 2 25.789 30.377 23.338 1.00 16.91 793 A A N6 1 ATOM N N1 A A 1 2 24.083 30.343 21.790 1.00 21.33 793 A A N1 1 ATOM C C2 A A 1 2 23.535 30.838 20.679 1.00 21.40 793 A A C2 1 ATOM N N3 A A 1 2 23.964 31.813 19.892 1.00 22.01 793 A A N3 1 ATOM C C4 A A 1 2 25.117 32.321 20.357 1.00 21.33 793 A A C4 1 ATOM P P U A 1 3 23.346 38.183 19.896 1.00 28.10 794 U A P 1 ATOM O OP1 U A 1 3 22.739 39.373 19.271 1.00 31.01 794 U A O1P 1 ATOM O OP2 U A 1 3 24.208 38.342 21.088 1.00 28.06 794 U A O2P 1 ATOM O O5' U A 1 3 22.177 37.166 20.246 1.00 28.21 794 U A O5* 1 ATOM C C5' U A 1 3 21.238 36.753 19.248 1.00 27.72 794 U A C5* 1 ATOM C C4' U A 1 3 20.424 35.586 19.750 1.00 28.41 794 U A C4* 1 ATOM O O4' U A 1 3 21.295 34.453 19.978 1.00 29.10 794 U A O4* 1 ATOM C C3' U A 1 3 19.701 35.782 21.075 1.00 29.00 794 U A C3* 1 ATOM O O3' U A 1 3 18.440 36.407 20.891 1.00 29.27 794 U A O3* 1 ATOM C C2' U A 1 3 19.520 34.353 21.571 1.00 29.49 794 U A C2* 1 ATOM O O2' U A 1 3 18.395 33.723 20.993 1.00 29.51 794 U A O2* 1 ATOM C C1' U A 1 3 20.792 33.677 21.057 1.00 30.00 794 U A C1* 1 ATOM N N1 U A 1 3 21.832 33.539 22.092 1.00 31.82 794 U A N1 1 ATOM C C2 U A 1 3 21.686 32.509 23.017 1.00 33.17 794 U A C2 1 ATOM O O2 U A 1 3 20.745 31.729 22.997 1.00 35.68 794 U A O2 1 ATOM N N3 U A 1 3 22.680 32.428 23.964 1.00 31.58 794 U A N3 1 ATOM C C4 U A 1 3 23.785 33.248 24.078 1.00 32.53 794 U A C4 1 ATOM O O4 U A 1 3 24.636 33.007 24.945 1.00 33.52 794 U A O4 1 ATOM C C5 U A 1 3 23.864 34.284 23.093 1.00 31.92 794 U A C5 1 ATOM C C6 U A 1 3 22.912 34.391 22.158 1.00 31.77 794 U A C6 1 ATOM P P G A 1 4 17.968 37.572 21.888 1.00 27.95 795 G A P 1 ATOM O OP1 G A 1 4 16.556 37.876 21.579 1.00 30.42 795 G A O1P 1 ATOM O OP2 G A 1 4 18.977 38.648 21.830 1.00 29.75 795 G A O2P 1 ATOM O O5' G A 1 4 18.007 36.920 23.329 1.00 27.90 795 G A O5* 1 ATOM C C5' G A 1 4 17.099 35.876 23.670 1.00 28.10 795 G A C5* 1 ATOM C C4' G A 1 4 17.615 35.118 24.856 1.00 28.17 795 G A C4* 1 ATOM O O4' G A 1 4 19.025 34.888 24.657 1.00 29.43 795 G A O4* 1 ATOM C C3' G A 1 4 17.530 35.811 26.208 1.00 28.71 795 G A C3* 1 ATOM O O3' G A 1 4 16.243 35.500 26.759 1.00 28.01 795 G A O3* 1 ATOM C C2' G A 1 4 18.648 35.143 26.997 1.00 30.55 795 G A C2* 1 ATOM O O2' G A 1 4 18.196 33.938 27.589 1.00 34.84 795 G A O2* 1 ATOM C C1' G A 1 4 19.654 34.773 25.911 1.00 28.89 795 G A C1* 1 ATOM N N9 G A 1 4 20.937 35.467 25.889 1.00 25.52 795 G A N9 1 ATOM C C8 G A 1 4 21.260 36.628 25.233 1.00 24.10 795 G A C8 1 ATOM N N7 G A 1 4 22.514 36.958 25.365 1.00 23.84 795 G A N7 1 ATOM C C5 G A 1 4 23.050 35.961 26.172 1.00 24.12 795 G A C5 1 ATOM C C6 G A 1 4 24.375 35.771 26.660 1.00 23.11 795 G A C6 1 ATOM O O6 G A 1 4 25.381 36.459 26.460 1.00 23.92 795 G A O6 1 ATOM N N1 G A 1 4 24.471 34.637 27.449 1.00 21.80 795 G A N1 1 ATOM C C2 G A 1 4 23.439 33.783 27.728 1.00 23.51 795 G A C2 1 ATOM N N2 G A 1 4 23.740 32.733 28.499 1.00 26.01 795 G A N2 1 ATOM N N3 G A 1 4 22.207 33.940 27.280 1.00 24.26 795 G A N3 1 ATOM C C4 G A 1 4 22.084 35.044 26.513 1.00 24.11 795 G A C4 1 ATOM P P A A 1 5 15.945 35.687 28.333 1.00 25.90 796 A A P 1 ATOM O OP1 A A 1 5 14.708 36.491 28.414 1.00 28.75 796 A A O1P 1 ATOM O OP2 A A 1 5 17.149 36.134 29.060 1.00 27.70 796 A A O2P 1 ATOM O O5' A A 1 5 15.547 34.226 28.828 1.00 26.36 796 A A O5* 1 ATOM C C5' A A 1 5 14.350 33.571 28.327 1.00 25.04 796 A A C5* 1 ATOM C C4' A A 1 5 14.045 32.340 29.141 1.00 24.06 796 A A C4* 1 ATOM O O4' A A 1 5 15.135 31.399 28.986 1.00 23.32 796 A A O4* 1 ATOM C C3' A A 1 5 13.957 32.595 30.638 1.00 24.81 796 A A C3* 1 ATOM O O3' A A 1 5 12.651 32.981 31.033 1.00 25.30 796 A A O3* 1 ATOM C C2' A A 1 5 14.390 31.266 31.237 1.00 24.16 796 A A C2* 1 ATOM O O2' A A 1 5 13.336 30.326 31.293 1.00 25.00 796 A A O2* 1 ATOM C C1' A A 1 5 15.463 30.823 30.241 1.00 22.90 796 A A C1* 1 ATOM N N9 A A 1 5 16.797 31.311 30.612 1.00 21.23 796 A A N9 1 ATOM C C8 A A 1 5 17.590 32.178 29.896 1.00 20.73 796 A A C8 1 ATOM N N7 A A 1 5 18.717 32.474 30.486 1.00 18.17 796 A A N7 1 ATOM C C5 A A 1 5 18.675 31.750 31.665 1.00 17.72 796 A A C5 1 ATOM C C6 A A 1 5 19.574 31.646 32.734 1.00 18.46 796 A A C6 1 ATOM N N6 A A 1 5 20.733 32.302 32.780 1.00 19.16 796 A A N6 1 ATOM N N1 A A 1 5 19.240 30.838 33.762 1.00 16.33 796 A A N1 1 ATOM C C2 A A 1 5 18.074 30.187 33.706 1.00 17.93 796 A A C2 1 ATOM N N3 A A 1 5 17.139 30.209 32.757 1.00 18.43 796 A A N3 1 ATOM C C4 A A 1 5 17.506 31.019 31.753 1.00 18.24 796 A A C4 1 ATOM P P A A 1 6 12.462 34.091 32.175 1.00 23.78 797 A A P 1 ATOM O OP1 A A 1 6 11.044 34.483 32.161 1.00 24.86 797 A A O1P 1 ATOM O OP2 A A 1 6 13.506 35.118 31.989 1.00 25.06 797 A A O2P 1 ATOM O O5' A A 1 6 12.763 33.323 33.531 1.00 24.75 797 A A O5* 1 ATOM C C5' A A 1 6 11.916 32.253 33.971 1.00 25.38 797 A A C5* 1 ATOM C C4' A A 1 6 12.573 31.493 35.093 1.00 26.22 797 A A C4* 1 ATOM O O4' A A 1 6 13.869 31.021 34.655 1.00 26.65 797 A A O4* 1 ATOM C C3' A A 1 6 12.877 32.284 36.350 1.00 27.21 797 A A C3* 1 ATOM O O3' A A 1 6 11.764 32.361 37.216 1.00 27.57 797 A A O3* 1 ATOM C C2' A A 1 6 14.015 31.494 36.973 1.00 27.05 797 A A C2* 1 ATOM O O2' A A 1 6 13.560 30.364 37.691 1.00 29.60 797 A A O2* 1 ATOM C C1' A A 1 6 14.780 31.038 35.738 1.00 25.98 797 A A C1* 1 ATOM N N9 A A 1 6 15.862 31.964 35.415 1.00 24.56 797 A A N9 1 ATOM C C8 A A 1 6 15.915 32.896 34.410 1.00 25.25 797 A A C8 1 ATOM N N7 A A 1 6 17.025 33.594 34.395 1.00 25.75 797 A A N7 1 ATOM C C5 A A 1 6 17.751 33.085 35.461 1.00 24.03 797 A A C5 1 ATOM C C6 A A 1 6 19.014 33.401 35.975 1.00 24.50 797 A A C6 1 ATOM N N6 A A 1 6 19.806 34.350 35.471 1.00 26.26 797 A A N6 1 ATOM N N1 A A 1 6 19.448 32.701 37.041 1.00 26.07 797 A A N1 1 ATOM C C2 A A 1 6 18.655 31.751 37.550 1.00 26.33 797 A A C2 1 ATOM N N3 A A 1 6 17.448 31.365 37.158 1.00 26.19 797 A A N3 1 ATOM C C4 A A 1 6 17.049 32.079 36.094 1.00 24.88 797 A A C4 1 ATOM P P G A 1 7 11.573 33.662 38.125 1.00 26.84 798 G A P 1 ATOM O OP1 G A 1 7 10.524 33.357 39.126 1.00 27.16 798 G A O1P 1 ATOM O OP2 G A 1 7 11.409 34.817 37.215 1.00 26.34 798 G A O2P 1 ATOM O O5' G A 1 7 12.963 33.800 38.880 1.00 26.69 798 G A O5* 1 ATOM C C5' G A 1 7 13.340 32.872 39.900 1.00 26.86 798 G A C5* 1 ATOM C C4' G A 1 7 14.701 33.224 40.429 1.00 27.76 798 G A C4* 1 ATOM O O4' G A 1 7 15.675 33.129 39.358 1.00 28.58 798 G A O4* 1 ATOM C C3' G A 1 7 14.848 34.648 40.936 1.00 27.82 798 G A C3* 1 ATOM O O3' G A 1 7 14.394 34.771 42.274 1.00 28.63 798 G A O3* 1 ATOM C C2' G A 1 7 16.344 34.894 40.801 1.00 26.84 798 G A C2* 1 ATOM O O2' G A 1 7 17.078 34.326 41.861 1.00 26.79 798 G A O2* 1 ATOM C C1' G A 1 7 16.666 34.131 39.518 1.00 26.92 798 G A C1* 1 ATOM N N9 G A 1 7 16.632 35.001 38.348 1.00 25.88 798 G A N9 1 ATOM C C8 G A 1 7 15.629 35.097 37.418 1.00 25.58 798 G A C8 1 ATOM N N7 G A 1 7 15.873 35.982 36.492 1.00 26.15 798 G A N7 1 ATOM C C5 G A 1 7 17.115 36.498 36.828 1.00 23.69 798 G A C5 1 ATOM C C6 G A 1 7 17.896 37.492 36.189 1.00 24.82 798 G A C6 1 ATOM O O6 G A 1 7 17.640 38.133 35.167 1.00 23.50 798 G A O6 1 ATOM N N1 G A 1 7 19.089 37.718 36.865 1.00 25.33 798 G A N1 1 ATOM C C2 G A 1 7 19.480 37.070 38.008 1.00 26.73 798 G A C2 1 ATOM N N2 G A 1 7 20.664 37.437 38.513 1.00 28.95 798 G A N2 1 ATOM N N3 G A 1 7 18.764 36.134 38.611 1.00 24.69 798 G A N3 1 ATOM C C4 G A 1 7 17.600 35.902 37.970 1.00 24.65 798 G A C4 1 ATOM P P C A 1 8 13.707 36.136 42.752 1.00 27.90 799 C A P 1 ATOM O OP1 C A 1 8 13.366 35.928 44.176 1.00 29.95 799 C A O1P 1 ATOM O OP2 C A 1 8 12.651 36.533 41.791 1.00 28.01 799 C A O2P 1 ATOM O O5' C A 1 8 14.872 37.212 42.649 1.00 29.28 799 C A O5* 1 ATOM C C5' C A 1 8 16.018 37.128 43.505 1.00 29.84 799 C A C5* 1 ATOM C C4' C A 1 8 17.040 38.167 43.117 1.00 30.20 799 C A C4* 1 ATOM O O4' C A 1 8 17.551 37.889 41.789 1.00 30.04 799 C A O4* 1 ATOM C C3' C A 1 8 16.558 39.604 43.023 1.00 30.51 799 C A C3* 1 ATOM O O3' C A 1 8 16.491 40.240 44.284 1.00 31.76 799 C A O3* 1 ATOM C C2' C A 1 8 17.614 40.239 42.133 1.00 30.43 799 C A C2* 1 ATOM O O2' C A 1 8 18.791 40.534 42.854 1.00 29.86 799 C A O2* 1 ATOM C C1' C A 1 8 17.901 39.107 41.148 1.00 29.82 799 C A C1* 1 ATOM N N1 C A 1 8 17.097 39.251 39.924 1.00 28.94 799 C A N1 1 ATOM C C2 C A 1 8 17.523 40.150 38.942 1.00 29.90 799 C A C2 1 ATOM O O2 C A 1 8 18.574 40.786 39.122 1.00 32.43 799 C A O2 1 ATOM N N3 C A 1 8 16.784 40.304 37.824 1.00 29.25 799 C A N3 1 ATOM C C4 C A 1 8 15.663 39.603 37.665 1.00 28.62 799 C A C4 1 ATOM N N4 C A 1 8 14.965 39.784 36.544 1.00 29.69 799 C A N4 1 ATOM C C5 C A 1 8 15.207 38.682 38.646 1.00 28.45 799 C A C5 1 ATOM C C6 C A 1 8 15.948 38.535 39.747 1.00 28.55 799 C A C6 1 ATOM P P G A 1 9 15.503 41.489 44.487 1.00 31.35 800 G A P 1 ATOM O OP1 G A 1 9 15.543 41.777 45.934 1.00 32.00 800 G A O1P 1 ATOM O OP2 G A 1 9 14.197 41.230 43.826 1.00 31.68 800 G A O2P 1 ATOM O O5' G A 1 9 16.232 42.667 43.707 1.00 32.81 800 G A O5* 1 ATOM C C5' G A 1 9 17.560 43.058 44.077 1.00 33.36 800 G A C5* 1 ATOM C C4' G A 1 9 18.100 44.093 43.123 1.00 34.12 800 G A C4* 1 ATOM O O4' G A 1 9 18.205 43.544 41.784 1.00 33.76 800 G A O4* 1 ATOM C C3' G A 1 9 17.287 45.361 42.942 1.00 34.82 800 G A C3* 1 ATOM O O3' G A 1 9 17.540 46.290 43.990 1.00 36.83 800 G A O3* 1 ATOM C C2' G A 1 9 17.802 45.877 41.605 1.00 34.45 800 G A C2* 1 ATOM O O2' G A 1 9 19.059 46.504 41.761 1.00 35.06 800 G A O2* 1 ATOM C C1' G A 1 9 18.019 44.576 40.833 1.00 33.09 800 G A C1* 1 ATOM N N9 G A 1 9 16.912 44.210 39.948 1.00 30.35 800 G A N9 1 ATOM C C8 G A 1 9 16.007 43.193 40.130 1.00 29.98 800 G A C8 1 ATOM N N7 G A 1 9 15.171 43.064 39.133 1.00 30.44 800 G A N7 1 ATOM C C5 G A 1 9 15.540 44.064 38.243 1.00 29.49 800 G A C5 1 ATOM C C6 G A 1 9 15.019 44.395 36.966 1.00 30.16 800 G A C6 1 ATOM O O6 G A 1 9 14.114 43.834 36.331 1.00 30.82 800 G A O6 1 ATOM N N1 G A 1 9 15.675 45.488 36.412 1.00 29.18 800 G A N1 1 ATOM C C2 G A 1 9 16.710 46.164 36.999 1.00 28.86 800 G A C2 1 ATOM N N2 G A 1 9 17.208 47.193 36.298 1.00 28.11 800 G A N2 1 ATOM N N3 G A 1 9 17.222 45.855 38.181 1.00 28.77 800 G A N3 1 ATOM C C4 G A 1 9 16.594 44.800 38.743 1.00 29.37 800 G A C4 1 ATOM P P U A 1 10 16.362 47.260 44.498 1.00 35.80 801 U A P 1 ATOM O OP1 U A 1 10 16.885 47.898 45.728 1.00 37.02 801 U A O1P 1 ATOM O OP2 U A 1 10 15.085 46.504 44.553 1.00 35.67 801 U A O2P 1 ATOM O O5' U A 1 10 16.246 48.355 43.350 1.00 36.33 801 U A O5* 1 ATOM C C5' U A 1 10 17.342 49.251 43.081 1.00 38.30 801 U A C5* 1 ATOM C C4' U A 1 10 17.081 50.043 41.819 1.00 39.14 801 U A C4* 1 ATOM O O4' U A 1 10 17.083 49.152 40.677 1.00 39.29 801 U A O4* 1 ATOM C C3' U A 1 10 15.738 50.753 41.751 1.00 39.63 801 U A C3* 1 ATOM O O3' U A 1 10 15.780 52.012 42.408 1.00 40.43 801 U A O3* 1 ATOM C C2' U A 1 10 15.500 50.884 40.251 1.00 39.43 801 U A C2* 1 ATOM O O2' U A 1 10 16.145 52.002 39.669 1.00 40.05 801 U A O2* 1 ATOM C C1' U A 1 10 16.135 49.597 39.721 1.00 38.79 801 U A C1* 1 ATOM N N1 U A 1 10 15.152 48.526 39.502 1.00 37.09 801 U A N1 1 ATOM C C2 U A 1 10 14.529 48.471 38.266 1.00 36.83 801 U A C2 1 ATOM O O2 U A 1 10 14.771 49.254 37.367 1.00 38.29 801 U A O2 1 ATOM N N3 U A 1 10 13.613 47.460 38.120 1.00 36.61 801 U A N3 1 ATOM C C4 U A 1 10 13.268 46.514 39.063 1.00 37.21 801 U A C4 1 ATOM O O4 U A 1 10 12.446 45.646 38.768 1.00 37.52 801 U A O4 1 ATOM C C5 U A 1 10 13.956 46.634 40.317 1.00 36.89 801 U A C5 1 ATOM C C6 U A 1 10 14.851 47.612 40.488 1.00 36.78 801 U A C6 1 ATOM P P G A 1 11 14.426 52.649 42.985 1.00 40.68 802 G A P 1 ATOM O OP1 G A 1 11 14.816 53.905 43.667 1.00 41.00 802 G A O1P 1 ATOM O OP2 G A 1 11 13.669 51.611 43.737 1.00 41.29 802 G A O2P 1 ATOM O O5' G A 1 11 13.606 53.020 41.669 1.00 41.48 802 G A O5* 1 ATOM C C5' G A 1 11 14.102 54.026 40.770 1.00 43.19 802 G A C5* 1 ATOM C C4' G A 1 11 13.242 54.109 39.534 1.00 44.85 802 G A C4* 1 ATOM O O4' G A 1 11 13.415 52.921 38.717 1.00 44.87 802 G A O4* 1 ATOM C C3' G A 1 11 11.742 54.201 39.755 1.00 45.96 802 G A C3* 1 ATOM O O3' G A 1 11 11.321 55.525 40.039 1.00 48.77 802 G A O3* 1 ATOM C C2' G A 1 11 11.184 53.712 38.427 1.00 45.33 802 G A C2* 1 ATOM O O2' G A 1 11 11.149 54.739 37.452 1.00 44.78 802 G A O2* 1 ATOM C C1' G A 1 11 12.203 52.636 38.042 1.00 44.31 802 G A C1* 1 ATOM N N9 G A 1 11 11.748 51.306 38.432 1.00 43.06 802 G A N9 1 ATOM C C8 G A 1 11 12.073 50.591 39.563 1.00 42.96 802 G A C8 1 ATOM N N7 G A 1 11 11.480 49.428 39.624 1.00 41.51 802 G A N7 1 ATOM C C5 G A 1 11 10.722 49.373 38.461 1.00 42.10 802 G A C5 1 ATOM C C6 G A 1 11 9.871 48.351 37.960 1.00 41.42 802 G A C6 1 ATOM O O6 G A 1 11 9.587 47.257 38.471 1.00 41.47 802 G A O6 1 ATOM N N1 G A 1 11 9.326 48.704 36.732 1.00 40.67 802 G A N1 1 ATOM C C2 G A 1 11 9.558 49.886 36.074 1.00 41.44 802 G A C2 1 ATOM N N2 G A 1 11 8.962 50.042 34.886 1.00 42.10 802 G A N2 1 ATOM N N3 G A 1 11 10.327 50.847 36.537 1.00 41.03 802 G A N3 1 ATOM C C4 G A 1 11 10.880 50.525 37.719 1.00 42.25 802 G A C4 1 ATOM P P C A 1 12 10.060 55.769 41.015 1.00 49.87 803 C A P 1 ATOM O OP1 C A 1 12 10.106 57.221 41.347 1.00 51.93 803 C A O1P 1 ATOM O OP2 C A 1 12 10.062 54.763 42.111 1.00 50.05 803 C A O2P 1 ATOM O O5' C A 1 12 8.796 55.504 40.083 1.00 51.54 803 C A O5* 1 ATOM C C5' C A 1 12 8.640 56.229 38.849 1.00 54.01 803 C A C5* 1 ATOM C C4' C A 1 12 7.619 55.555 37.965 1.00 55.64 803 C A C4* 1 ATOM O O4' C A 1 12 8.126 54.280 37.485 1.00 55.28 803 C A O4* 1 ATOM C C3' C A 1 12 6.311 55.202 38.646 1.00 57.33 803 C A C3* 1 ATOM O O3' C A 1 12 5.432 56.311 38.765 1.00 59.36 803 C A O3* 1 ATOM C C2' C A 1 12 5.766 54.084 37.763 1.00 56.86 803 C A C2* 1 ATOM O O2' C A 1 12 5.103 54.565 36.605 1.00 57.22 803 C A O2* 1 ATOM C C1' C A 1 12 7.051 53.355 37.368 1.00 55.86 803 C A C1* 1 ATOM N N1 C A 1 12 7.301 52.216 38.272 1.00 54.58 803 C A N1 1 ATOM C C2 C A 1 12 6.821 50.942 37.911 1.00 52.86 803 C A C2 1 ATOM O O2 C A 1 12 6.231 50.804 36.824 1.00 52.31 803 C A O2 1 ATOM N N3 C A 1 12 7.014 49.900 38.754 1.00 51.46 803 C A N3 1 ATOM C C4 C A 1 12 7.660 50.087 39.911 1.00 52.59 803 C A C4 1 ATOM N N4 C A 1 12 7.829 49.033 40.716 1.00 52.19 803 C A N4 1 ATOM C C5 C A 1 12 8.165 51.368 40.298 1.00 53.31 803 C A C5 1 ATOM C C6 C A 1 12 7.969 52.391 39.455 1.00 53.98 803 C A C6 1 ATOM P P C A 1 13 4.315 56.302 39.927 1.00 61.63 804 C A P 1 ATOM O OP1 C A 1 13 3.622 57.628 39.903 1.00 61.42 804 C A O1P 1 ATOM O OP2 C A 1 13 4.949 55.820 41.199 1.00 61.08 804 C A O2P 1 ATOM O O5' C A 1 13 3.296 55.168 39.439 1.00 62.00 804 C A O5* 1 ATOM C C5' C A 1 13 2.699 55.231 38.128 1.00 62.81 804 C A C5* 1 ATOM C C4' C A 1 13 1.804 54.033 37.895 1.00 64.05 804 C A C4* 1 ATOM O O4' C A 1 13 2.589 52.844 37.603 1.00 63.92 804 C A O4* 1 ATOM C C3' C A 1 13 0.921 53.630 39.066 1.00 64.85 804 C A C3* 1 ATOM O O3' C A 1 13 -0.255 54.429 39.174 1.00 65.26 804 C A O3* 1 ATOM C C2' C A 1 13 0.614 52.168 38.754 1.00 65.12 804 C A C2* 1 ATOM O O2' C A 1 13 -0.432 52.008 37.811 1.00 65.58 804 C A O2* 1 ATOM C C1' C A 1 13 1.932 51.696 38.131 1.00 64.64 804 C A C1* 1 ATOM N N1 C A 1 13 2.795 51.062 39.151 1.00 64.47 804 C A N1 1 ATOM C C2 C A 1 13 2.594 49.702 39.469 1.00 64.22 804 C A C2 1 ATOM O O2 C A 1 13 1.725 49.053 38.850 1.00 64.06 804 C A O2 1 ATOM N N3 C A 1 13 3.355 49.131 40.443 1.00 63.93 804 C A N3 1 ATOM C C4 C A 1 13 4.286 49.856 41.076 1.00 63.82 804 C A C4 1 ATOM N N4 C A 1 13 5.007 49.260 42.028 1.00 63.84 804 C A N4 1 ATOM C C5 C A 1 13 4.520 51.227 40.762 1.00 64.08 804 C A C5 1 ATOM C C6 C A 1 13 3.763 51.784 39.802 1.00 64.71 804 C A C6 1 ATOM P P G A 1 14 -1.063 54.463 40.572 1.00 65.66 805 G A P 1 ATOM O OP1 G A 1 14 -2.338 55.202 40.308 1.00 65.79 805 G A O1P 1 ATOM O OP2 G A 1 14 -0.153 54.913 41.689 1.00 64.59 805 G A O2P 1 ATOM O O5' G A 1 14 -1.425 52.930 40.833 1.00 65.22 805 G A O5* 1 ATOM C C5' G A 1 14 -2.659 52.378 40.358 1.00 64.75 805 G A C5* 1 ATOM C C4' G A 1 14 -2.957 51.080 41.064 1.00 64.51 805 G A C4* 1 ATOM O O4' G A 1 14 -1.976 50.088 40.659 1.00 63.92 805 G A O4* 1 ATOM C C3' G A 1 14 -2.885 51.081 42.589 1.00 64.41 805 G A C3* 1 ATOM O O3' G A 1 14 -4.065 51.572 43.225 1.00 64.95 805 G A O3* 1 ATOM C C2' G A 1 14 -2.649 49.606 42.887 1.00 63.74 805 G A C2* 1 ATOM O O2' G A 1 14 -3.850 48.869 42.781 1.00 63.64 805 G A O2* 1 ATOM C C1' G A 1 14 -1.704 49.217 41.747 1.00 63.29 805 G A C1* 1 ATOM N N9 G A 1 14 -0.323 49.433 42.170 1.00 61.05 805 G A N9 1 ATOM C C8 G A 1 14 0.438 50.563 41.976 1.00 60.22 805 G A C8 1 ATOM N N7 G A 1 14 1.599 50.505 42.566 1.00 59.56 805 G A N7 1 ATOM C C5 G A 1 14 1.618 49.250 43.161 1.00 59.45 805 G A C5 1 ATOM C C6 G A 1 14 2.605 48.632 43.960 1.00 58.78 805 G A C6 1 ATOM O O6 G A 1 14 3.701 49.085 44.321 1.00 59.26 805 G A O6 1 ATOM N N1 G A 1 14 2.213 47.358 44.360 1.00 58.44 805 G A N1 1 ATOM C C2 G A 1 14 1.025 46.758 44.035 1.00 58.52 805 G A C2 1 ATOM N N2 G A 1 14 0.834 45.516 44.513 1.00 59.44 805 G A N2 1 ATOM N N3 G A 1 14 0.092 47.329 43.298 1.00 59.10 805 G A N3 1 ATOM C C4 G A 1 14 0.449 48.568 42.902 1.00 59.67 805 G A C4 1 ATOM P P A A 1 15 -3.940 52.356 44.639 1.00 65.22 806 A A P 1 ATOM O OP1 A A 1 15 -5.314 52.650 45.170 1.00 65.26 806 A A O1P 1 ATOM O OP2 A A 1 15 -2.972 53.481 44.463 1.00 64.86 806 A A O2P 1 ATOM O O5' A A 1 15 -3.280 51.275 45.612 1.00 64.43 806 A A O5* 1 ATOM C C5' A A 1 15 -2.909 51.637 46.952 1.00 64.01 806 A A C5* 1 ATOM C C4' A A 1 15 -3.340 50.571 47.926 1.00 63.55 806 A A C4* 1 ATOM O O4' A A 1 15 -4.779 50.397 47.848 1.00 63.32 806 A A O4* 1 ATOM C C3' A A 1 15 -2.769 49.192 47.651 1.00 63.61 806 A A C3* 1 ATOM O O3' A A 1 15 -1.486 49.045 48.237 1.00 64.23 806 A A O3* 1 ATOM C C2' A A 1 15 -3.806 48.266 48.273 1.00 63.18 806 A A C2* 1 ATOM O O2' A A 1 15 -3.647 48.133 49.672 1.00 62.47 806 A A O2* 1 ATOM C C1' A A 1 15 -5.104 49.018 47.970 1.00 62.77 806 A A C1* 1 ATOM N N9 A A 1 15 -5.728 48.581 46.712 1.00 61.55 806 A A N9 1 ATOM C C8 A A 1 15 -5.925 49.325 45.566 1.00 60.68 806 A A C8 1 ATOM N N7 A A 1 15 -6.514 48.661 44.600 1.00 60.00 806 A A N7 1 ATOM C C5 A A 1 15 -6.716 47.395 45.140 1.00 60.10 806 A A C5 1 ATOM C C6 A A 1 15 -7.291 46.222 44.613 1.00 59.78 806 A A C6 1 ATOM N N6 A A 1 15 -7.795 46.135 43.378 1.00 60.36 806 A A N6 1 ATOM N N1 A A 1 15 -7.330 45.129 45.406 1.00 59.52 806 A A N1 1 ATOM C C2 A A 1 15 -6.830 45.218 46.645 1.00 59.70 806 A A C2 1 ATOM N N3 A A 1 15 -6.267 46.262 47.256 1.00 60.26 806 A A N3 1 ATOM C C4 A A 1 15 -6.238 47.332 46.438 1.00 60.35 806 A A C4 1 ATOM P P A A 1 16 -0.280 48.465 47.353 1.00 64.26 807 A A P 1 ATOM O OP1 A A 1 16 0.963 48.683 48.152 1.00 64.97 807 A A O1P 1 ATOM O OP2 A A 1 16 -0.396 49.054 45.982 1.00 63.91 807 A A O2P 1 ATOM O O5' A A 1 16 -0.565 46.897 47.294 1.00 65.31 807 A A O5* 1 ATOM C C5' A A 1 16 -0.523 46.100 48.498 1.00 67.42 807 A A C5* 1 ATOM C C4' A A 1 16 -1.341 44.843 48.327 1.00 68.76 807 A A C4* 1 ATOM O O4' A A 1 16 -2.691 45.211 47.944 1.00 68.91 807 A A O4* 1 ATOM C C3' A A 1 16 -0.851 43.910 47.229 1.00 69.74 807 A A C3* 1 ATOM O O3' A A 1 16 0.080 42.976 47.772 1.00 70.87 807 A A O3* 1 ATOM C C2' A A 1 16 -2.123 43.202 46.784 1.00 69.64 807 A A C2* 1 ATOM O O2' A A 1 16 -2.418 42.077 47.587 1.00 70.05 807 A A O2* 1 ATOM C C1' A A 1 16 -3.181 44.288 46.989 1.00 69.51 807 A A C1* 1 ATOM N N9 A A 1 16 -3.466 45.023 45.758 1.00 69.68 807 A A N9 1 ATOM C C8 A A 1 16 -3.051 46.288 45.397 1.00 69.02 807 A A C8 1 ATOM N N7 A A 1 16 -3.487 46.668 44.220 1.00 69.14 807 A A N7 1 ATOM C C5 A A 1 16 -4.238 45.587 43.778 1.00 69.76 807 A A C5 1 ATOM C C6 A A 1 16 -4.982 45.367 42.606 1.00 70.52 807 A A C6 1 ATOM N N6 A A 1 16 -5.081 46.259 41.612 1.00 70.85 807 A A N6 1 ATOM N N1 A A 1 16 -5.630 44.185 42.486 1.00 70.84 807 A A N1 1 ATOM C C2 A A 1 16 -5.519 43.284 43.477 1.00 70.33 807 A A C2 1 ATOM N N3 A A 1 16 -4.845 43.373 44.621 1.00 69.73 807 A A N3 1 ATOM C C4 A A 1 16 -4.227 44.563 44.713 1.00 69.59 807 A A C4 1 ATOM P P A A 1 17 1.232 42.358 46.834 1.00 72.18 808 A A P 1 ATOM O OP1 A A 1 17 2.019 41.442 47.711 1.00 71.98 808 A A O1P 1 ATOM O OP2 A A 1 17 1.928 43.489 46.121 1.00 71.33 808 A A O2P 1 ATOM O O5' A A 1 17 0.436 41.484 45.753 1.00 72.44 808 A A O5* 1 ATOM C C5' A A 1 17 -0.383 40.362 46.154 1.00 72.85 808 A A C5* 1 ATOM C C4' A A 1 17 -1.377 40.006 45.062 1.00 73.03 808 A A C4* 1 ATOM O O4' A A 1 17 -2.245 41.143 44.810 1.00 73.40 808 A A O4* 1 ATOM C C3' A A 1 17 -0.796 39.660 43.699 1.00 73.17 808 A A C3* 1 ATOM O O3' A A 1 17 -0.458 38.276 43.622 1.00 72.81 808 A A O3* 1 ATOM C C2' A A 1 17 -1.954 39.978 42.755 1.00 73.49 808 A A C2* 1 ATOM O O2' A A 1 17 -2.913 38.939 42.703 1.00 73.47 808 A A O2* 1 ATOM C C1' A A 1 17 -2.600 41.184 43.436 1.00 73.80 808 A A C1* 1 ATOM N N9 A A 1 17 -2.141 42.454 42.871 1.00 74.65 808 A A N9 1 ATOM C C8 A A 1 17 -1.058 43.211 43.262 1.00 74.96 808 A A C8 1 ATOM N N7 A A 1 17 -0.884 44.297 42.542 1.00 75.64 808 A A N7 1 ATOM C C5 A A 1 17 -1.920 44.257 41.619 1.00 75.51 808 A A C5 1 ATOM C C6 A A 1 17 -2.284 45.119 40.564 1.00 76.09 808 A A C6 1 ATOM N N6 A A 1 17 -1.599 46.226 40.237 1.00 76.15 808 A A N6 1 ATOM N N1 A A 1 17 -3.383 44.794 39.837 1.00 76.02 808 A A N1 1 ATOM C C2 A A 1 17 -4.048 43.670 40.148 1.00 75.22 808 A A C2 1 ATOM N N3 A A 1 17 -3.795 42.776 41.106 1.00 74.78 808 A A N3 1 ATOM C C4 A A 1 17 -2.709 43.131 41.815 1.00 74.76 808 A A C4 1 ATOM P P G A 1 18 1.077 37.812 43.781 1.00 72.54 809 G A P 1 ATOM O OP1 G A 1 18 1.177 36.418 43.242 1.00 72.03 809 G A O1P 1 ATOM O OP2 G A 1 18 1.460 38.085 45.210 1.00 72.49 809 G A O2P 1 ATOM O O5' G A 1 18 1.903 38.813 42.844 1.00 71.48 809 G A O5* 1 ATOM C C5' G A 1 18 2.153 38.524 41.452 1.00 70.19 809 G A C5* 1 ATOM C C4' G A 1 18 1.257 39.374 40.580 1.00 69.83 809 G A C4* 1 ATOM O O4' G A 1 18 0.787 40.517 41.337 1.00 69.67 809 G A O4* 1 ATOM C C3' G A 1 18 1.911 39.955 39.334 1.00 69.65 809 G A C3* 1 ATOM O O3' G A 1 18 1.845 39.058 38.222 1.00 69.16 809 G A O3* 1 ATOM C C2' G A 1 18 1.096 41.219 39.077 1.00 69.61 809 G A C2* 1 ATOM O O2' G A 1 18 -0.091 40.954 38.355 1.00 69.58 809 G A O2* 1 ATOM C C1' G A 1 18 0.726 41.659 40.495 1.00 69.45 809 G A C1* 1 ATOM N N9 G A 1 18 1.603 42.689 41.058 1.00 68.32 809 G A N9 1 ATOM C C8 G A 1 18 2.420 42.568 42.163 1.00 67.40 809 G A C8 1 ATOM N N7 G A 1 18 3.077 43.663 42.439 1.00 66.98 809 G A N7 1 ATOM C C5 G A 1 18 2.679 44.564 41.459 1.00 66.63 809 G A C5 1 ATOM C C6 G A 1 18 3.060 45.917 41.249 1.00 65.82 809 G A C6 1 ATOM O O6 G A 1 18 3.853 46.609 41.910 1.00 65.34 809 G A O6 1 ATOM N N1 G A 1 18 2.416 46.464 40.141 1.00 65.07 809 G A N1 1 ATOM C C2 G A 1 18 1.521 45.796 39.337 1.00 65.96 809 G A C2 1 ATOM N N2 G A 1 18 1.004 46.503 38.314 1.00 65.72 809 G A N2 1 ATOM N N3 G A 1 18 1.158 44.529 39.520 1.00 66.51 809 G A N3 1 ATOM C C4 G A 1 18 1.772 43.980 40.595 1.00 67.28 809 G A C4 1 ATOM P P G A 1 19 2.828 39.278 36.961 1.00 68.80 810 G A P 1 ATOM O OP1 G A 1 19 2.475 38.289 35.889 1.00 68.69 810 G A O1P 1 ATOM O OP2 G A 1 19 4.229 39.317 37.506 1.00 68.98 810 G A O2P 1 ATOM O O5' G A 1 19 2.441 40.724 36.414 1.00 66.66 810 G A O5* 1 ATOM C C5' G A 1 19 1.272 40.903 35.606 1.00 64.21 810 G A C5* 1 ATOM C C4' G A 1 19 1.265 42.282 35.008 1.00 62.44 810 G A C4* 1 ATOM O O4' G A 1 19 1.222 43.253 36.080 1.00 61.39 810 G A O4* 1 ATOM C C3' G A 1 19 2.507 42.650 34.214 1.00 61.94 810 G A C3* 1 ATOM O O3' G A 1 19 2.435 42.201 32.869 1.00 61.72 810 G A O3* 1 ATOM C C2' G A 1 19 2.539 44.169 34.312 1.00 61.43 810 G A C2* 1 ATOM O O2' G A 1 19 1.701 44.813 33.370 1.00 61.24 810 G A O2* 1 ATOM C C1' G A 1 19 1.985 44.394 35.718 1.00 60.73 810 G A C1* 1 ATOM N N9 G A 1 19 3.040 44.588 36.705 1.00 58.30 810 G A N9 1 ATOM C C8 G A 1 19 3.559 43.661 37.582 1.00 57.06 810 G A C8 1 ATOM N N7 G A 1 19 4.476 44.163 38.369 1.00 56.63 810 G A N7 1 ATOM C C5 G A 1 19 4.571 45.495 37.983 1.00 55.65 810 G A C5 1 ATOM C C6 G A 1 19 5.380 46.549 38.491 1.00 54.32 810 G A C6 1 ATOM O O6 G A 1 19 6.203 46.521 39.413 1.00 53.77 810 G A O6 1 ATOM N N1 G A 1 19 5.151 47.736 37.813 1.00 54.42 810 G A N1 1 ATOM C C2 G A 1 19 4.261 47.905 36.787 1.00 54.77 810 G A C2 1 ATOM N N2 G A 1 19 4.191 49.144 36.273 1.00 55.12 810 G A N2 1 ATOM N N3 G A 1 19 3.497 46.935 36.304 1.00 54.85 810 G A N3 1 ATOM C C4 G A 1 19 3.703 45.769 36.948 1.00 56.31 810 G A C4 1 ATOM P P C A 1 20 3.782 42.095 32.001 1.00 60.52 811 C A P 1 ATOM O OP1 C A 1 20 3.386 41.624 30.637 1.00 61.46 811 C A O1P 1 ATOM O OP2 C A 1 20 4.795 41.338 32.781 1.00 60.65 811 C A O2P 1 ATOM O O5' C A 1 20 4.264 43.603 31.867 1.00 59.77 811 C A O5* 1 ATOM C C5' C A 1 20 3.538 44.515 31.034 1.00 58.57 811 C A C5* 1 ATOM C C4' C A 1 20 4.246 45.838 30.971 1.00 57.26 811 C A C4* 1 ATOM O O4' C A 1 20 4.217 46.471 32.276 1.00 56.79 811 C A O4* 1 ATOM C C3' C A 1 20 5.717 45.762 30.619 1.00 56.79 811 C A C3* 1 ATOM O O3' C A 1 20 5.921 45.678 29.217 1.00 55.93 811 C A O3* 1 ATOM C C2' C A 1 20 6.264 47.054 31.211 1.00 56.86 811 C A C2* 1 ATOM O O2' C A 1 20 6.039 48.158 30.357 1.00 57.17 811 C A O2* 1 ATOM C C1' C A 1 20 5.412 47.201 32.475 1.00 56.39 811 C A C1* 1 ATOM N N1 C A 1 20 6.086 46.693 33.686 1.00 55.30 811 C A N1 1 ATOM C C2 C A 1 20 6.979 47.538 34.367 1.00 55.03 811 C A C2 1 ATOM O O2 C A 1 20 7.181 48.682 33.926 1.00 55.00 811 C A O2 1 ATOM N N3 C A 1 20 7.601 47.088 35.477 1.00 54.95 811 C A N3 1 ATOM C C4 C A 1 20 7.371 45.846 35.914 1.00 55.33 811 C A C4 1 ATOM N N4 C A 1 20 8.017 45.439 37.013 1.00 55.18 811 C A N4 1 ATOM C C5 C A 1 20 6.471 44.964 35.242 1.00 54.67 811 C A C5 1 ATOM C C6 C A 1 20 5.857 45.426 34.145 1.00 54.58 811 C A C6 1 ATOM P P A A 1 21 7.287 45.033 28.654 1.00 55.59 812 A A P 1 ATOM O OP1 A A 1 21 7.126 44.869 27.175 1.00 54.64 812 A A O1P 1 ATOM O OP2 A A 1 21 7.626 43.846 29.501 1.00 54.20 812 A A O2P 1 ATOM O O5' A A 1 21 8.372 46.170 28.925 1.00 53.43 812 A A O5* 1 ATOM C C5' A A 1 21 8.205 47.481 28.370 1.00 51.41 812 A A C5* 1 ATOM C C4' A A 1 21 9.202 48.443 28.974 1.00 50.29 812 A A C4* 1 ATOM O O4' A A 1 21 8.897 48.677 30.374 1.00 50.24 812 A A O4* 1 ATOM C C3' A A 1 21 10.654 48.005 28.978 1.00 49.54 812 A A C3* 1 ATOM O O3' A A 1 21 11.282 48.254 27.738 1.00 48.52 812 A A O3* 1 ATOM C C2' A A 1 21 11.254 48.858 30.088 1.00 49.69 812 A A C2* 1 ATOM O O2' A A 1 21 11.542 50.174 29.648 1.00 49.86 812 A A O2* 1 ATOM C C1' A A 1 21 10.105 48.909 31.091 1.00 49.04 812 A A C1* 1 ATOM N N9 A A 1 21 10.221 47.904 32.152 1.00 46.99 812 A A N9 1 ATOM C C8 A A 1 21 9.584 46.690 32.246 1.00 45.57 812 A A C8 1 ATOM N N7 A A 1 21 9.864 46.031 33.344 1.00 45.51 812 A A N7 1 ATOM C C5 A A 1 21 10.756 46.856 34.013 1.00 45.12 812 A A C5 1 ATOM C C6 A A 1 21 11.422 46.733 35.250 1.00 45.15 812 A A C6 1 ATOM N N6 A A 1 21 11.302 45.677 36.060 1.00 43.45 812 A A N6 1 ATOM N N1 A A 1 21 12.230 47.746 35.632 1.00 45.24 812 A A N1 1 ATOM C C2 A A 1 21 12.364 48.800 34.814 1.00 44.86 812 A A C2 1 ATOM N N3 A A 1 21 11.800 49.026 33.630 1.00 45.30 812 A A N3 1 ATOM C C4 A A 1 21 10.994 48.009 33.285 1.00 45.77 812 A A C4 1 ATOM P P C A 1 22 12.484 47.304 27.266 1.00 47.48 813 C A P 1 ATOM O OP1 C A 1 22 12.791 47.707 25.867 1.00 47.18 813 C A O1P 1 ATOM O OP2 C A 1 22 12.148 45.880 27.578 1.00 45.42 813 C A O2P 1 ATOM O O5' C A 1 22 13.690 47.740 28.203 1.00 46.62 813 C A O5* 1 ATOM C C5' C A 1 22 14.311 49.017 28.038 1.00 45.26 813 C A C5* 1 ATOM C C4' C A 1 22 15.219 49.300 29.202 1.00 44.23 813 C A C4* 1 ATOM O O4' C A 1 22 14.432 49.251 30.421 1.00 43.80 813 C A O4* 1 ATOM C C3' C A 1 22 16.324 48.289 29.459 1.00 43.63 813 C A C3* 1 ATOM O O3' C A 1 22 17.466 48.454 28.635 1.00 42.44 813 C A O3* 1 ATOM C C2' C A 1 22 16.630 48.505 30.934 1.00 43.21 813 C A C2* 1 ATOM O O2' C A 1 22 17.445 49.633 31.169 1.00 42.52 813 C A O2* 1 ATOM C C1' C A 1 22 15.235 48.775 31.490 1.00 43.57 813 C A C1* 1 ATOM N N1 C A 1 22 14.634 47.552 32.044 1.00 43.15 813 C A N1 1 ATOM C C2 C A 1 22 14.897 47.223 33.381 1.00 42.82 813 C A C2 1 ATOM O O2 C A 1 22 15.591 47.993 34.065 1.00 43.27 813 C A O2 1 ATOM N N3 C A 1 22 14.384 46.085 33.894 1.00 42.77 813 C A N3 1 ATOM C C4 C A 1 22 13.630 45.291 33.132 1.00 41.90 813 C A C4 1 ATOM N N4 C A 1 22 13.150 44.176 33.681 1.00 42.16 813 C A N4 1 ATOM C C5 C A 1 22 13.333 45.608 31.777 1.00 41.09 813 C A C5 1 ATOM C C6 C A 1 22 13.850 46.736 31.278 1.00 41.83 813 C A C6 1 ATOM P P G A 1 23 18.310 47.151 28.207 1.00 42.01 814 G A P 1 ATOM O OP1 G A 1 23 19.277 47.580 27.161 1.00 41.60 814 G A O1P 1 ATOM O OP2 G A 1 23 17.362 46.032 27.919 1.00 42.42 814 G A O2P 1 ATOM O O5' G A 1 23 19.097 46.748 29.536 1.00 39.20 814 G A O5* 1 ATOM C C5' G A 1 23 20.069 47.636 30.093 1.00 35.30 814 G A C5* 1 ATOM C C4' G A 1 23 20.365 47.283 31.530 1.00 32.30 814 G A C4* 1 ATOM O O4' G A 1 23 19.128 47.180 32.275 1.00 31.29 814 G A O4* 1 ATOM C C3' G A 1 23 21.075 45.977 31.836 1.00 31.38 814 G A C3* 1 ATOM O O3' G A 1 23 22.483 46.074 31.642 1.00 31.03 814 G A O3* 1 ATOM C C2' G A 1 23 20.742 45.779 33.311 1.00 31.51 814 G A C2* 1 ATOM O O2' G A 1 23 21.543 46.566 34.168 1.00 32.99 814 G A O2* 1 ATOM C C1' G A 1 23 19.319 46.323 33.386 1.00 30.11 814 G A C1* 1 ATOM N N9 G A 1 23 18.315 45.264 33.370 1.00 26.89 814 G A N9 1 ATOM C C8 G A 1 23 17.405 44.982 32.384 1.00 25.32 814 G A C8 1 ATOM N N7 G A 1 23 16.632 43.972 32.677 1.00 27.09 814 G A N7 1 ATOM C C5 G A 1 23 17.062 43.561 33.931 1.00 26.01 814 G A C5 1 ATOM C C6 G A 1 23 16.602 42.512 34.766 1.00 25.75 814 G A C6 1 ATOM O O6 G A 1 23 15.701 41.703 34.562 1.00 26.94 814 G A O6 1 ATOM N N1 G A 1 23 17.316 42.455 35.954 1.00 26.37 814 G A N1 1 ATOM C C2 G A 1 23 18.344 43.289 36.298 1.00 24.44 814 G A C2 1 ATOM N N2 G A 1 23 18.900 43.067 37.495 1.00 24.17 814 G A N2 1 ATOM N N3 G A 1 23 18.789 44.262 35.529 1.00 24.30 814 G A N3 1 ATOM C C4 G A 1 23 18.105 44.344 34.369 1.00 25.55 814 G A C4 1 ATOM P P U A 1 24 23.332 44.752 31.308 1.00 27.26 815 U A P 1 ATOM O OP1 U A 1 24 24.746 45.138 31.124 1.00 28.31 815 U A O1P 1 ATOM O OP2 U A 1 24 22.633 44.020 30.231 1.00 28.01 815 U A O2P 1 ATOM O O5' U A 1 24 23.234 43.899 32.645 1.00 27.28 815 U A O5* 1 ATOM C C5' U A 1 24 23.846 44.357 33.856 1.00 25.75 815 U A C5* 1 ATOM C C4' U A 1 24 23.463 43.453 34.999 1.00 25.50 815 U A C4* 1 ATOM O O4' U A 1 24 22.020 43.451 35.138 1.00 25.99 815 U A O4* 1 ATOM C C3' U A 1 24 23.820 41.990 34.831 1.00 25.48 815 U A C3* 1 ATOM O O3' U A 1 24 25.154 41.724 35.222 1.00 26.75 815 U A O3* 1 ATOM C C2' U A 1 24 22.810 41.289 35.729 1.00 25.89 815 U A C2* 1 ATOM O O2' U A 1 24 23.185 41.277 37.088 1.00 25.32 815 U A O2* 1 ATOM C C1' U A 1 24 21.580 42.175 35.559 1.00 25.56 815 U A C1* 1 ATOM N N1 U A 1 24 20.603 41.660 34.585 1.00 26.09 815 U A N1 1 ATOM C C2 U A 1 24 19.761 40.647 34.999 1.00 25.05 815 U A C2 1 ATOM O O2 U A 1 24 19.827 40.150 36.110 1.00 26.80 815 U A O2 1 ATOM N N3 U A 1 24 18.839 40.239 34.070 1.00 23.61 815 U A N3 1 ATOM C C4 U A 1 24 18.676 40.726 32.794 1.00 24.64 815 U A C4 1 ATOM O O4 U A 1 24 17.767 40.283 32.090 1.00 27.03 815 U A O4 1 ATOM C C5 U A 1 24 19.594 41.754 32.427 1.00 25.30 815 U A C5 1 ATOM C C6 U A 1 24 20.507 42.175 33.309 1.00 26.24 815 U A C6 1 ATOM P P G A 1 25 25.964 40.534 34.512 1.00 24.18 816 G A P 1 ATOM O OP1 G A 1 25 27.274 40.457 35.154 1.00 24.98 816 G A O1P 1 ATOM O OP2 G A 1 25 25.883 40.716 33.049 1.00 24.48 816 G A O2P 1 ATOM O O5' G A 1 25 25.134 39.231 34.893 1.00 26.02 816 G A O5* 1 ATOM C C5' G A 1 25 25.136 38.697 36.230 1.00 28.19 816 G A C5* 1 ATOM C C4' G A 1 25 24.143 37.561 36.325 1.00 29.40 816 G A C4* 1 ATOM O O4' G A 1 25 22.854 38.060 35.888 1.00 29.53 816 G A O4* 1 ATOM C C3' G A 1 25 24.438 36.375 35.414 1.00 30.25 816 G A C3* 1 ATOM O O3' G A 1 25 25.247 35.412 36.093 1.00 31.20 816 G A O3* 1 ATOM C C2' G A 1 25 23.051 35.818 35.117 1.00 29.72 816 G A C2* 1 ATOM O O2' G A 1 25 22.620 34.975 36.161 1.00 30.53 816 G A O2* 1 ATOM C C1' G A 1 25 22.189 37.084 35.109 1.00 29.62 816 G A C1* 1 ATOM N N9 G A 1 25 21.905 37.676 33.799 1.00 28.35 816 G A N9 1 ATOM C C8 G A 1 25 22.695 38.568 33.116 1.00 27.92 816 G A C8 1 ATOM N N7 G A 1 25 22.156 38.985 32.003 1.00 28.45 816 G A N7 1 ATOM C C5 G A 1 25 20.944 38.318 31.931 1.00 26.30 816 G A C5 1 ATOM C C6 G A 1 25 19.920 38.383 30.947 1.00 26.85 816 G A C6 1 ATOM O O6 G A 1 25 19.881 39.076 29.921 1.00 27.39 816 G A O6 1 ATOM N N1 G A 1 25 18.864 37.535 31.252 1.00 25.73 816 G A N1 1 ATOM C C2 G A 1 25 18.799 36.727 32.358 1.00 27.33 816 G A C2 1 ATOM N N2 G A 1 25 17.703 35.963 32.463 1.00 27.00 816 G A N2 1 ATOM N N3 G A 1 25 19.741 36.666 33.293 1.00 27.73 816 G A N3 1 ATOM C C4 G A 1 25 20.778 37.485 33.018 1.00 27.56 816 G A C4 1 ATOM P P G A 1 26 26.547 34.796 35.371 1.00 31.72 817 G A P 1 ATOM O OP1 G A 1 26 27.650 34.807 36.353 1.00 33.44 817 G A O1P 1 ATOM O OP2 G A 1 26 26.727 35.467 34.075 1.00 32.80 817 G A O2P 1 ATOM O O5' G A 1 26 26.158 33.261 35.127 1.00 35.00 817 G A O5* 1 ATOM C C5' G A 1 26 26.495 32.568 33.892 1.00 34.94 817 G A C5* 1 ATOM C C4' G A 1 26 25.233 32.069 33.236 1.00 34.00 817 G A C4* 1 ATOM O O4' G A 1 26 24.276 33.140 33.384 1.00 33.19 817 G A O4* 1 ATOM C C3' G A 1 26 25.286 31.781 31.728 1.00 34.12 817 G A C3* 1 ATOM O O3' G A 1 26 25.597 30.442 31.260 1.00 33.01 817 G A O3* 1 ATOM C C2' G A 1 26 23.846 32.052 31.324 1.00 35.69 817 G A C2* 1 ATOM O O2' G A 1 26 22.996 30.964 31.638 1.00 39.50 817 G A O2* 1 ATOM C C1' G A 1 26 23.468 33.211 32.237 1.00 33.77 817 G A C1* 1 ATOM N N9 G A 1 26 23.682 34.486 31.563 1.00 32.17 817 G A N9 1 ATOM C C8 G A 1 26 24.812 35.270 31.538 1.00 30.64 817 G A C8 1 ATOM N N7 G A 1 26 24.675 36.331 30.790 1.00 28.74 817 G A N7 1 ATOM C C5 G A 1 26 23.377 36.243 30.310 1.00 28.78 817 G A C5 1 ATOM C C6 G A 1 26 22.650 37.104 29.461 1.00 28.28 817 G A C6 1 ATOM O O6 G A 1 26 23.012 38.166 28.953 1.00 32.07 817 G A O6 1 ATOM N N1 G A 1 26 21.366 36.626 29.231 1.00 27.87 817 G A N1 1 ATOM C C2 G A 1 26 20.850 35.471 29.769 1.00 27.62 817 G A C2 1 ATOM N N2 G A 1 26 19.601 35.165 29.463 1.00 26.12 817 G A N2 1 ATOM N N3 G A 1 26 21.515 34.672 30.559 1.00 29.09 817 G A N3 1 ATOM C C4 G A 1 26 22.759 35.112 30.786 1.00 29.54 817 G A C4 1 ATOM P P A A 1 27 25.412 29.145 32.207 1.00 29.81 818 A A P 1 ATOM O OP1 A A 1 27 25.572 29.502 33.626 1.00 32.65 818 A A O1P 1 ATOM O OP2 A A 1 27 26.280 28.124 31.626 1.00 31.77 818 A A O2P 1 ATOM O O5' A A 1 27 23.920 28.628 31.975 1.00 28.30 818 A A O5* 1 ATOM C C5' A A 1 27 23.311 27.721 32.934 1.00 26.68 818 A A C5* 1 ATOM C C4' A A 1 27 21.869 27.414 32.577 1.00 25.45 818 A A C4* 1 ATOM O O4' A A 1 27 21.185 28.626 32.180 1.00 24.90 818 A A O4* 1 ATOM C C3' A A 1 27 21.639 26.436 31.438 1.00 25.70 818 A A C3* 1 ATOM O O3' A A 1 27 21.636 25.107 31.965 1.00 26.70 818 A A O3* 1 ATOM C C2' A A 1 27 20.251 26.820 30.929 1.00 25.15 818 A A C2* 1 ATOM O O2' A A 1 27 19.207 26.193 31.646 1.00 24.95 818 A A O2* 1 ATOM C C1' A A 1 27 20.213 28.327 31.200 1.00 24.46 818 A A C1* 1 ATOM N N9 A A 1 27 20.440 29.191 30.037 1.00 23.66 818 A A N9 1 ATOM C C8 A A 1 27 21.559 29.916 29.718 1.00 22.87 818 A A C8 1 ATOM N N7 A A 1 27 21.427 30.651 28.644 1.00 22.25 818 A A N7 1 ATOM C C5 A A 1 27 20.143 30.375 28.210 1.00 22.23 818 A A C5 1 ATOM C C6 A A 1 27 19.398 30.844 27.130 1.00 21.30 818 A A C6 1 ATOM N N6 A A 1 27 19.852 31.729 26.249 1.00 20.20 818 A A N6 1 ATOM N N1 A A 1 27 18.147 30.370 26.980 1.00 24.31 818 A A N1 1 ATOM C C2 A A 1 27 17.684 29.483 27.865 1.00 23.66 818 A A C2 1 ATOM N N3 A A 1 27 18.285 28.968 28.926 1.00 24.69 818 A A N3 1 ATOM C C4 A A 1 27 19.528 29.463 29.047 1.00 23.37 818 A A C4 1 ATOM P P A A 1 28 22.315 23.908 31.144 1.00 24.77 819 A A P 1 ATOM O OP1 A A 1 28 22.132 22.694 31.969 1.00 24.75 819 A A O1P 1 ATOM O OP2 A A 1 28 23.676 24.306 30.730 1.00 24.30 819 A A O2P 1 ATOM O O5' A A 1 28 21.410 23.774 29.842 1.00 23.18 819 A A O5* 1 ATOM C C5' A A 1 28 20.007 23.449 29.940 1.00 23.29 819 A A C5* 1 ATOM C C4' A A 1 28 19.370 23.518 28.573 1.00 22.43 819 A A C4* 1 ATOM O O4' A A 1 28 19.564 24.857 28.053 1.00 22.31 819 A A O4* 1 ATOM C C3' A A 1 28 19.987 22.567 27.554 1.00 22.50 819 A A C3* 1 ATOM O O3' A A 1 28 18.986 22.163 26.626 1.00 23.29 819 A A O3* 1 ATOM C C2' A A 1 28 21.015 23.437 26.847 1.00 21.38 819 A A C2* 1 ATOM O O2' A A 1 28 21.265 23.001 25.534 1.00 22.17 819 A A O2* 1 ATOM C C1' A A 1 28 20.340 24.808 26.876 1.00 22.16 819 A A C1* 1 ATOM N N9 A A 1 28 21.285 25.920 26.932 1.00 21.03 819 A A N9 1 ATOM C C8 A A 1 28 22.429 26.011 27.684 1.00 23.17 819 A A C8 1 ATOM N N7 A A 1 28 23.078 27.136 27.526 1.00 23.39 819 A A N7 1 ATOM C C5 A A 1 28 22.305 27.840 26.616 1.00 21.50 819 A A C5 1 ATOM C C6 A A 1 28 22.454 29.097 26.040 1.00 20.21 819 A A C6 1 ATOM N N6 A A 1 28 23.462 29.920 26.329 1.00 23.16 819 A A N6 1 ATOM N N1 A A 1 28 21.525 29.493 25.147 1.00 19.66 819 A A N1 1 ATOM C C2 A A 1 28 20.510 28.674 24.873 1.00 19.14 819 A A C2 1 ATOM N N3 A A 1 28 20.251 27.471 25.360 1.00 21.43 819 A A N3 1 ATOM C C4 A A 1 28 21.199 27.102 26.238 1.00 21.86 819 A A C4 1 ATOM C C6 C B 2 1 51.021 36.665 52.844 1.00 42.08 1579 C F C6 1 ATOM P P A B 2 2 46.218 40.047 54.165 1.00 39.94 1580 A F P 1 ATOM O OP1 A B 2 2 45.482 41.158 54.788 1.00 43.66 1580 A F O1P 1 ATOM O OP2 A B 2 2 46.253 38.738 54.827 1.00 42.55 1580 A F O2P 1 ATOM O O5' A B 2 2 45.627 39.829 52.709 1.00 40.99 1580 A F O5* 1 ATOM C C5' A B 2 2 45.357 40.927 51.830 1.00 40.15 1580 A F C5* 1 ATOM C C4' A B 2 2 44.703 40.403 50.582 1.00 40.57 1580 A F C4* 1 ATOM O O4' A B 2 2 45.616 39.467 49.950 1.00 39.77 1580 A F O4* 1 ATOM C C3' A B 2 2 43.449 39.589 50.867 1.00 41.17 1580 A F C3* 1 ATOM O O3' A B 2 2 42.300 40.413 50.893 1.00 42.09 1580 A F O3* 1 ATOM C C2' A B 2 2 43.426 38.589 49.724 1.00 40.88 1580 A F C2* 1 ATOM O O2' A B 2 2 42.894 39.155 48.545 1.00 40.80 1580 A F O2* 1 ATOM C C1' A B 2 2 44.917 38.309 49.538 1.00 39.20 1580 A F C1* 1 ATOM N N9 A B 2 2 45.388 37.200 50.369 1.00 38.19 1580 A F N9 1 ATOM C C8 A B 2 2 46.248 37.268 51.443 1.00 38.01 1580 A F C8 1 ATOM N N7 A B 2 2 46.488 36.110 52.007 1.00 37.07 1580 A F N7 1 ATOM C C5 A B 2 2 45.744 35.212 51.254 1.00 36.84 1580 A F C5 1 ATOM C C6 A B 2 2 45.583 33.827 51.335 1.00 35.78 1580 A F C6 1 ATOM N N6 A B 2 2 46.194 33.063 52.238 1.00 35.00 1580 A F N6 1 ATOM N N1 A B 2 2 44.766 33.238 50.439 1.00 36.33 1580 A F N1 1 ATOM C C2 A B 2 2 44.168 34.000 49.516 1.00 36.11 1580 A F C2 1 ATOM N N3 A B 2 2 44.249 35.313 49.329 1.00 36.97 1580 A F N3 1 ATOM C C4 A B 2 2 45.060 35.870 50.242 1.00 38.05 1580 A F C4 1 ATOM P P A B 2 3 41.121 40.090 51.933 1.00 42.71 1581 A F P 1 ATOM O OP1 A B 2 3 40.159 41.218 51.864 1.00 43.76 1581 A F O1P 1 ATOM O OP2 A B 2 3 41.715 39.707 53.243 1.00 43.44 1581 A F O2P 1 ATOM O O5' A B 2 3 40.442 38.783 51.348 1.00 42.98 1581 A F O5* 1 ATOM C C5' A B 2 3 39.975 38.732 49.997 1.00 42.24 1581 A F C5* 1 ATOM C C4' A B 2 3 39.625 37.314 49.634 1.00 41.83 1581 A F C4* 1 ATOM O O4' A B 2 3 40.834 36.518 49.556 1.00 42.13 1581 A F O4* 1 ATOM C C3' A B 2 3 38.766 36.583 50.650 1.00 41.58 1581 A F C3* 1 ATOM O O3' A B 2 3 37.402 36.868 50.481 1.00 42.21 1581 A F O3* 1 ATOM C C2' A B 2 3 39.081 35.126 50.360 1.00 42.04 1581 A F C2* 1 ATOM O O2' A B 2 3 38.377 34.629 49.238 1.00 41.73 1581 A F O2* 1 ATOM C C1' A B 2 3 40.566 35.203 50.021 1.00 42.14 1581 A F C1* 1 ATOM N N9 A B 2 3 41.388 34.958 51.202 1.00 41.39 1581 A F N9 1 ATOM C C8 A B 2 3 42.144 35.855 51.910 1.00 41.57 1581 A F C8 1 ATOM N N7 A B 2 3 42.778 35.327 52.927 1.00 42.34 1581 A F N7 1 ATOM C C5 A B 2 3 42.415 33.991 52.886 1.00 42.18 1581 A F C5 1 ATOM C C6 A B 2 3 42.759 32.899 53.693 1.00 42.49 1581 A F C6 1 ATOM N N6 A B 2 3 43.606 32.982 54.721 1.00 43.66 1581 A F N6 1 ATOM N N1 A B 2 3 42.205 31.700 53.400 1.00 42.63 1581 A F N1 1 ATOM C C2 A B 2 3 41.376 31.617 52.351 1.00 42.54 1581 A F C2 1 ATOM N N3 A B 2 3 40.989 32.573 51.506 1.00 43.11 1581 A F N3 1 ATOM C C4 A B 2 3 41.552 33.750 51.834 1.00 42.66 1581 A F C4 1 ATOM P P C B 2 4 36.449 36.948 51.765 1.00 41.83 1582 C F P 1 ATOM O OP1 C B 2 4 35.096 37.232 51.236 1.00 41.71 1582 C F O1P 1 ATOM O OP2 C B 2 4 37.070 37.882 52.754 1.00 40.99 1582 C F O2P 1 ATOM O O5' C B 2 4 36.496 35.477 52.379 1.00 42.09 1582 C F O5* 1 ATOM C C5' C B 2 4 35.989 34.353 51.645 1.00 42.74 1582 C F C5* 1 ATOM C C4' C B 2 4 36.225 33.069 52.407 1.00 43.22 1582 C F C4* 1 ATOM O O4' C B 2 4 37.647 32.783 52.480 1.00 43.23 1582 C F O4* 1 ATOM C C3' C B 2 4 35.769 33.050 53.855 1.00 43.66 1582 C F C3* 1 ATOM O O3' C B 2 4 34.390 32.769 53.993 1.00 45.13 1582 C F O3* 1 ATOM C C2' C B 2 4 36.620 31.944 54.462 1.00 43.41 1582 C F C2* 1 ATOM O O2' C B 2 4 36.081 30.658 54.237 1.00 43.06 1582 C F O2* 1 ATOM C C1' C B 2 4 37.933 32.107 53.696 1.00 43.33 1582 C F C1* 1 ATOM N N1 C B 2 4 38.917 32.890 54.471 1.00 43.46 1582 C F N1 1 ATOM C C2 C B 2 4 39.612 32.252 55.508 1.00 44.17 1582 C F C2 1 ATOM O O2 C B 2 4 39.388 31.053 55.735 1.00 45.88 1582 C F O2 1 ATOM N N3 C B 2 4 40.507 32.957 56.241 1.00 44.45 1582 C F N3 1 ATOM C C4 C B 2 4 40.714 34.247 55.977 1.00 43.82 1582 C F C4 1 ATOM N N4 C B 2 4 41.598 34.903 56.732 1.00 42.57 1582 C F N4 1 ATOM C C5 C B 2 4 40.023 34.923 54.924 1.00 43.47 1582 C F C5 1 ATOM C C6 C B 2 4 39.145 34.212 54.201 1.00 43.01 1582 C F C6 1 ATOM P P U B 2 5 33.597 33.343 55.268 1.00 46.18 1583 U F P 1 ATOM O OP1 U B 2 5 32.172 32.918 55.174 1.00 46.62 1583 U F O1P 1 ATOM O OP2 U B 2 5 33.932 34.788 55.373 1.00 46.07 1583 U F O2P 1 ATOM O O5' U B 2 5 34.270 32.615 56.514 1.00 45.46 1583 U F O5* 1 ATOM C C5' U B 2 5 34.104 31.210 56.726 1.00 45.64 1583 U F C5* 1 ATOM C C4' U B 2 5 34.888 30.768 57.942 1.00 46.53 1583 U F C4* 1 ATOM O O4' U B 2 5 36.315 30.927 57.699 1.00 46.65 1583 U F O4* 1 ATOM C C3' U B 2 5 34.641 31.559 59.213 1.00 46.25 1583 U F C3* 1 ATOM O O3' U B 2 5 33.480 31.139 59.902 1.00 46.13 1583 U F O3* 1 ATOM C C2' U B 2 5 35.913 31.314 60.009 1.00 45.94 1583 U F C2* 1 ATOM O O2' U B 2 5 35.914 30.062 60.667 1.00 46.06 1583 U F O2* 1 ATOM C C1' U B 2 5 36.964 31.297 58.905 1.00 45.94 1583 U F C1* 1 ATOM N N1 U B 2 5 37.554 32.633 58.735 1.00 45.51 1583 U F N1 1 ATOM C C2 U B 2 5 38.605 32.974 59.573 1.00 44.58 1583 U F C2 1 ATOM O O2 U B 2 5 39.072 32.204 60.394 1.00 43.85 1583 U F O2 1 ATOM N N3 U B 2 5 39.087 34.249 59.408 1.00 44.37 1583 U F N3 1 ATOM C C4 U B 2 5 38.646 35.195 58.500 1.00 45.19 1583 U F C4 1 ATOM O O4 U B 2 5 39.138 36.328 58.521 1.00 45.62 1583 U F O4 1 ATOM C C5 U B 2 5 37.579 34.757 57.650 1.00 44.28 1583 U F C5 1 ATOM C C6 U B 2 5 37.078 33.525 57.794 1.00 44.69 1583 U F C6 1 ATOM P P C B 2 6 32.659 32.207 60.778 1.00 45.18 1584 C F P 1 ATOM O OP1 C B 2 6 31.448 31.518 61.297 1.00 45.13 1584 C F O1P 1 ATOM O OP2 C B 2 6 32.516 33.448 59.976 1.00 44.88 1584 C F O2P 1 ATOM O O5' C B 2 6 33.641 32.536 61.988 1.00 45.15 1584 C F O5* 1 ATOM C C5' C B 2 6 34.083 31.494 62.865 1.00 45.13 1584 C F C5* 1 ATOM C C4' C B 2 6 35.158 31.999 63.794 1.00 45.33 1584 C F C4* 1 ATOM O O4' C B 2 6 36.343 32.372 63.041 1.00 45.29 1584 C F O4* 1 ATOM C C3' C B 2 6 34.833 33.239 64.605 1.00 45.47 1584 C F C3* 1 ATOM O O3' C B 2 6 34.032 32.936 65.739 1.00 45.97 1584 C F O3* 1 ATOM C C2' C B 2 6 36.220 33.758 64.970 1.00 45.39 1584 C F C2* 1 ATOM O O2' C B 2 6 36.811 33.057 66.047 1.00 44.42 1584 C F O2* 1 ATOM C C1' C B 2 6 37.016 33.428 63.707 1.00 45.26 1584 C F C1* 1 ATOM N N1 C B 2 6 37.122 34.594 62.807 1.00 45.00 1584 C F N1 1 ATOM C C2 C B 2 6 38.050 35.608 63.125 1.00 45.51 1584 C F C2 1 ATOM O O2 C B 2 6 38.746 35.491 64.144 1.00 45.65 1584 C F O2 1 ATOM N N3 C B 2 6 38.153 36.691 62.318 1.00 45.42 1584 C F N3 1 ATOM C C4 C B 2 6 37.373 36.790 61.239 1.00 45.10 1584 C F C4 1 ATOM N N4 C B 2 6 37.504 37.872 60.473 1.00 44.78 1584 C F N4 1 ATOM C C5 C B 2 6 36.423 35.779 60.896 1.00 44.90 1584 C F C5 1 ATOM C C6 C B 2 6 36.337 34.707 61.698 1.00 44.08 1584 C F C6 1 ATOM P P C B 2 7 33.276 34.122 66.518 1.00 45.50 1585 C F P 1 ATOM O OP1 C B 2 7 32.363 33.504 67.520 1.00 44.83 1585 C F O1P 1 ATOM O OP2 C B 2 7 32.723 35.087 65.521 1.00 44.79 1585 C F O2P 1 ATOM O O5' C B 2 7 34.469 34.844 67.284 1.00 45.21 1585 C F O5* 1 ATOM C C5' C B 2 7 35.168 34.160 68.333 1.00 46.35 1585 C F C5* 1 ATOM C C4' C B 2 7 36.156 35.081 68.999 1.00 46.84 1585 C F C4* 1 ATOM O O4' C B 2 7 37.219 35.407 68.068 1.00 47.36 1585 C F O4* 1 ATOM C C3' C B 2 7 35.621 36.434 69.430 1.00 47.41 1585 C F C3* 1 ATOM O O3' C B 2 7 34.929 36.398 70.671 1.00 47.72 1585 C F O3* 1 ATOM C C2' C B 2 7 36.884 37.282 69.489 1.00 47.52 1585 C F C2* 1 ATOM O O2' C B 2 7 37.614 37.090 70.686 1.00 46.95 1585 C F O2* 1 ATOM C C1' C B 2 7 37.684 36.722 68.314 1.00 47.44 1585 C F C1* 1 ATOM N N1 C B 2 7 37.517 37.531 67.093 1.00 47.88 1585 C F N1 1 ATOM C C2 C B 2 7 38.252 38.720 66.974 1.00 48.68 1585 C F C2 1 ATOM O O2 C B 2 7 39.050 39.032 67.881 1.00 49.84 1585 C F O2 1 ATOM N N3 C B 2 7 38.083 39.494 65.877 1.00 48.68 1585 C F N3 1 ATOM C C4 C B 2 7 37.242 39.113 64.915 1.00 48.59 1585 C F C4 1 ATOM N N4 C B 2 7 37.123 39.903 63.846 1.00 48.88 1585 C F N4 1 ATOM C C5 C B 2 7 36.491 37.904 65.002 1.00 48.14 1585 C F C5 1 ATOM C C6 C B 2 7 36.659 37.151 66.097 1.00 48.26 1585 C F C6 1 ATOM P P G B 2 8 33.791 37.503 70.964 1.00 48.51 1586 G F P 1 ATOM O OP1 G B 2 8 33.131 37.156 72.256 1.00 47.95 1586 G F O1P 1 ATOM O OP2 G B 2 8 32.972 37.628 69.722 1.00 47.26 1586 G F O2P 1 ATOM O O5' G B 2 8 34.618 38.855 71.149 1.00 48.73 1586 G F O5* 1 ATOM C C5' G B 2 8 35.580 38.978 72.216 1.00 49.08 1586 G F C5* 1 ATOM C C4' G B 2 8 36.215 40.349 72.209 1.00 49.74 1586 G F C4* 1 ATOM O O4' G B 2 8 37.065 40.503 71.039 1.00 49.44 1586 G F O4* 1 ATOM C C3' G B 2 8 35.268 41.538 72.141 1.00 50.42 1586 G F C3* 1 ATOM O O3' G B 2 8 34.702 41.891 73.401 1.00 50.82 1586 G F O3* 1 ATOM C C2' G B 2 8 36.168 42.637 71.591 1.00 50.43 1586 G F C2* 1 ATOM O O2' G B 2 8 36.957 43.224 72.604 1.00 50.73 1586 G F O2* 1 ATOM C C1' G B 2 8 37.064 41.860 70.623 1.00 50.19 1586 G F C1* 1 ATOM N N9 G B 2 8 36.546 41.941 69.258 1.00 50.42 1586 G F N9 1 ATOM C C8 G B 2 8 35.724 41.040 68.626 1.00 50.91 1586 G F C8 1 ATOM N N7 G B 2 8 35.388 41.412 67.419 1.00 51.38 1586 G F N7 1 ATOM C C5 G B 2 8 36.039 42.624 67.236 1.00 50.35 1586 G F C5 1 ATOM C C6 G B 2 8 36.044 43.504 66.121 1.00 50.78 1586 G F C6 1 ATOM O O6 G B 2 8 35.442 43.388 65.041 1.00 51.85 1586 G F O6 1 ATOM N N1 G B 2 8 36.837 44.621 66.355 1.00 50.55 1586 G F N1 1 ATOM C C2 G B 2 8 37.523 44.873 67.520 1.00 50.88 1586 G F C2 1 ATOM N N2 G B 2 8 38.215 46.022 67.560 1.00 50.52 1586 G F N2 1 ATOM N N3 G B 2 8 37.525 44.061 68.568 1.00 50.81 1586 G F N3 1 ATOM C C4 G B 2 8 36.765 42.963 68.358 1.00 50.39 1586 G F C4 1 ATOM P P U B 2 9 33.339 42.757 73.440 1.00 51.37 1587 U F P 1 ATOM O OP1 U B 2 9 32.960 43.031 74.851 1.00 51.82 1587 U F O1P 1 ATOM O OP2 U B 2 9 32.357 42.092 72.532 1.00 51.72 1587 U F O2P 1 ATOM O O5' U B 2 9 33.743 44.137 72.750 1.00 50.83 1587 U F O5* 1 ATOM C C5' U B 2 9 34.766 44.973 73.304 1.00 50.10 1587 U F C5* 1 ATOM C C4' U B 2 9 35.100 46.088 72.341 1.00 49.99 1587 U F C4* 1 ATOM O O4' U B 2 9 35.627 45.525 71.112 1.00 50.00 1587 U F O4* 1 ATOM C C3' U B 2 9 33.921 46.935 71.898 1.00 50.04 1587 U F C3* 1 ATOM O O3' U B 2 9 33.655 47.968 72.837 1.00 50.14 1587 U F O3* 1 ATOM C C2' U B 2 9 34.377 47.474 70.545 1.00 50.07 1587 U F C2* 1 ATOM O O2' U B 2 9 35.216 48.608 70.649 1.00 50.01 1587 U F O2* 1 ATOM C C1' U B 2 9 35.196 46.302 70.001 1.00 50.03 1587 U F C1* 1 ATOM N N1 U B 2 9 34.431 45.435 69.087 1.00 49.22 1587 U F N1 1 ATOM C C2 U B 2 9 34.282 45.845 67.768 1.00 48.77 1587 U F C2 1 ATOM O O2 U B 2 9 34.760 46.883 67.330 1.00 47.41 1587 U F O2 1 ATOM N N3 U B 2 9 33.549 44.994 66.978 1.00 48.94 1587 U F N3 1 ATOM C C4 U B 2 9 32.963 43.803 67.357 1.00 49.28 1587 U F C4 1 ATOM O O4 U B 2 9 32.295 43.166 66.537 1.00 50.01 1587 U F O4 1 ATOM C C5 U B 2 9 33.164 43.449 68.726 1.00 49.35 1587 U F C5 1 ATOM C C6 U B 2 9 33.872 44.253 69.522 1.00 49.49 1587 U F C6 1 ATOM P P G B 2 10 32.133 48.381 73.156 1.00 50.60 1588 G F P 1 ATOM O OP1 G B 2 10 32.165 49.414 74.237 1.00 50.78 1588 G F O1P 1 ATOM O OP2 G B 2 10 31.350 47.122 73.363 1.00 49.64 1588 G F O2P 1 ATOM O O5' G B 2 10 31.620 49.064 71.808 1.00 49.82 1588 G F O5* 1 ATOM C C5' G B 2 10 32.275 50.229 71.265 1.00 50.12 1588 G F C5* 1 ATOM C C4' G B 2 10 31.856 50.438 69.828 1.00 50.46 1588 G F C4* 1 ATOM O O4' G B 2 10 32.366 49.343 69.033 1.00 51.10 1588 G F O4* 1 ATOM C C3' G B 2 10 30.352 50.452 69.600 1.00 50.54 1588 G F C3* 1 ATOM O O3' G B 2 10 29.865 51.786 69.706 1.00 50.12 1588 G F O3* 1 ATOM C C2' G B 2 10 30.213 49.918 68.177 1.00 50.77 1588 G F C2* 1 ATOM O O2' G B 2 10 30.382 50.934 67.206 1.00 49.72 1588 G F O2* 1 ATOM C C1' G B 2 10 31.383 48.930 68.097 1.00 51.30 1588 G F C1* 1 ATOM N N9 G B 2 10 31.030 47.551 68.428 1.00 52.22 1588 G F N9 1 ATOM C C8 G B 2 10 31.066 46.972 69.679 1.00 51.93 1588 G F C8 1 ATOM N N7 G B 2 10 30.706 45.719 69.678 1.00 52.11 1588 G F N7 1 ATOM C C5 G B 2 10 30.407 45.449 68.346 1.00 52.48 1588 G F C5 1 ATOM C C6 G B 2 10 29.962 44.251 67.734 1.00 51.22 1588 G F C6 1 ATOM O O6 G B 2 10 29.717 43.159 68.270 1.00 49.59 1588 G F O6 1 ATOM N N1 G B 2 10 29.800 44.410 66.359 1.00 51.22 1588 G F N1 1 ATOM C C2 G B 2 10 30.034 45.575 65.665 1.00 51.89 1588 G F C2 1 ATOM N N2 G B 2 10 29.832 45.539 64.335 1.00 51.26 1588 G F N2 1 ATOM N N3 G B 2 10 30.441 46.701 66.228 1.00 52.59 1588 G F N3 1 ATOM C C4 G B 2 10 30.607 46.568 67.561 1.00 52.29 1588 G F C4 1 ATOM P P G B 2 11 28.487 52.080 70.478 1.00 49.35 1589 G F P 1 ATOM O OP1 G B 2 11 28.376 53.553 70.624 1.00 49.82 1589 G F O1P 1 ATOM O OP2 G B 2 11 28.412 51.205 71.686 1.00 48.91 1589 G F O2P 1 ATOM O O5' G B 2 11 27.352 51.622 69.464 1.00 49.51 1589 G F O5* 1 ATOM C C5' G B 2 11 27.254 52.201 68.150 1.00 49.90 1589 G F C5* 1 ATOM C C4' G B 2 11 26.227 51.447 67.346 1.00 49.66 1589 G F C4* 1 ATOM O O4' G B 2 11 26.568 50.036 67.439 1.00 50.12 1589 G F O4* 1 ATOM C C3' G B 2 11 24.793 51.575 67.859 1.00 49.05 1589 G F C3* 1 ATOM O O3' G B 2 11 23.913 51.476 66.752 1.00 48.31 1589 G F O3* 1 ATOM C C2' G B 2 11 24.630 50.347 68.745 1.00 49.60 1589 G F C2* 1 ATOM O O2' G B 2 11 23.300 49.885 68.841 1.00 49.65 1589 G F O2* 1 ATOM C C1' G B 2 11 25.491 49.328 68.008 1.00 50.53 1589 G F C1* 1 ATOM N N9 G B 2 11 26.027 48.249 68.829 1.00 51.42 1589 G F N9 1 ATOM C C8 G B 2 11 26.234 48.227 70.189 1.00 52.72 1589 G F C8 1 ATOM N N7 G B 2 11 26.712 47.090 70.615 1.00 54.05 1589 G F N7 1 ATOM C C5 G B 2 11 26.826 46.316 69.467 1.00 53.76 1589 G F C5 1 ATOM C C6 G B 2 11 27.277 44.988 69.293 1.00 54.07 1589 G F C6 1 ATOM O O6 G B 2 11 27.693 44.191 70.150 1.00 55.10 1589 G F O6 1 ATOM N N1 G B 2 11 27.228 44.606 67.956 1.00 54.44 1589 G F N1 1 ATOM C C2 G B 2 11 26.822 45.408 66.917 1.00 52.75 1589 G F C2 1 ATOM N N2 G B 2 11 26.902 44.890 65.697 1.00 51.70 1589 G F N2 1 ATOM N N3 G B 2 11 26.389 46.637 67.068 1.00 52.96 1589 G F N3 1 ATOM C C4 G B 2 11 26.414 47.026 68.359 1.00 52.80 1589 G F C4 1 ATOM P P A B 2 12 22.472 52.186 66.799 1.00 47.28 1590 A F P 1 ATOM O OP1 A B 2 12 22.661 53.615 67.160 1.00 47.87 1590 A F O1P 1 ATOM O OP2 A B 2 12 21.546 51.340 67.599 1.00 47.22 1590 A F O2P 1 ATOM O O5' A B 2 12 22.005 52.132 65.277 1.00 47.18 1590 A F O5* 1 ATOM C C5' A B 2 12 22.653 52.946 64.290 1.00 46.90 1590 A F C5* 1 ATOM C C4' A B 2 12 22.757 52.203 62.987 1.00 47.05 1590 A F C4* 1 ATOM O O4' A B 2 12 23.706 51.115 63.122 1.00 47.50 1590 A F O4* 1 ATOM C C3' A B 2 12 21.480 51.541 62.505 1.00 47.01 1590 A F C3* 1 ATOM O O3' A B 2 12 20.644 52.467 61.825 1.00 46.26 1590 A F O3* 1 ATOM C C2' A B 2 12 22.002 50.429 61.602 1.00 47.36 1590 A F C2* 1 ATOM O O2' A B 2 12 22.322 50.868 60.296 1.00 48.05 1590 A F O2* 1 ATOM C C1' A B 2 12 23.304 50.032 62.302 1.00 47.01 1590 A F C1* 1 ATOM N N9 A B 2 12 23.168 48.837 63.133 1.00 46.31 1590 A F N9 1 ATOM C C8 A B 2 12 23.318 48.711 64.493 1.00 46.98 1590 A F C8 1 ATOM N N7 A B 2 12 23.111 47.494 64.937 1.00 46.51 1590 A F N7 1 ATOM C C5 A B 2 12 22.807 46.770 63.793 1.00 46.41 1590 A F C5 1 ATOM C C6 A B 2 12 22.470 45.420 63.588 1.00 45.79 1590 A F C6 1 ATOM N N6 A B 2 12 22.379 44.524 64.569 1.00 44.06 1590 A F N6 1 ATOM N N1 A B 2 12 22.221 45.021 62.322 1.00 46.16 1590 A F N1 1 ATOM C C2 A B 2 12 22.303 45.925 61.334 1.00 46.88 1590 A F C2 1 ATOM N N3 A B 2 12 22.602 47.220 61.400 1.00 46.58 1590 A F N3 1 ATOM C C4 A B 2 12 22.844 47.583 62.674 1.00 46.50 1590 A F C4 1 ATOM P P A B 2 13 19.116 52.655 62.304 1.00 46.19 1591 A F P 1 ATOM O OP1 A B 2 13 18.486 53.698 61.433 1.00 44.90 1591 A F O1P 1 ATOM O OP2 A B 2 13 19.117 52.822 63.787 1.00 44.63 1591 A F O2P 1 ATOM O O5' A B 2 13 18.428 51.254 61.985 1.00 45.71 1591 A F O5* 1 ATOM C C5' A B 2 13 17.639 51.066 60.795 1.00 45.86 1591 A F C5* 1 ATOM C C4' A B 2 13 16.248 50.662 61.182 1.00 45.64 1591 A F C4* 1 ATOM O O4' A B 2 13 16.345 49.468 61.985 1.00 45.89 1591 A F O4* 1 ATOM C C3' A B 2 13 15.540 51.679 62.068 1.00 45.94 1591 A F C3* 1 ATOM O O3' A B 2 13 14.861 52.690 61.290 1.00 45.41 1591 A F O3* 1 ATOM C C2' A B 2 13 14.649 50.850 62.993 1.00 46.16 1591 A F C2* 1 ATOM O O2' A B 2 13 13.293 50.772 62.610 1.00 48.03 1591 A F O2* 1 ATOM C C1' A B 2 13 15.303 49.463 62.933 1.00 46.62 1591 A F C1* 1 ATOM N N9 A B 2 13 15.788 48.867 64.179 1.00 46.21 1591 A F N9 1 ATOM C C8 A B 2 13 16.243 49.457 65.332 1.00 46.24 1591 A F C8 1 ATOM N N7 A B 2 13 16.551 48.598 66.278 1.00 46.40 1591 A F N7 1 ATOM C C5 A B 2 13 16.293 47.361 65.702 1.00 46.30 1591 A F C5 1 ATOM C C6 A B 2 13 16.421 46.037 66.180 1.00 46.10 1591 A F C6 1 ATOM N N6 A B 2 13 16.855 45.719 67.402 1.00 46.59 1591 A F N6 1 ATOM N N1 A B 2 13 16.084 45.035 65.343 1.00 45.54 1591 A F N1 1 ATOM C C2 A B 2 13 15.655 45.343 64.113 1.00 45.55 1591 A F C2 1 ATOM N N3 A B 2 13 15.496 46.536 63.549 1.00 45.66 1591 A F N3 1 ATOM C C4 A B 2 13 15.835 47.514 64.406 1.00 46.05 1591 A F C4 1 ATOM P P G B 2 14 13.977 52.272 59.995 1.00 44.31 1592 G F P 1 ATOM O OP1 G B 2 14 13.280 53.473 59.463 1.00 45.81 1592 G F O1P 1 ATOM O OP2 G B 2 14 13.198 51.042 60.272 1.00 43.92 1592 G F O2P 1 ATOM O O5' G B 2 14 15.077 51.907 58.904 1.00 44.28 1592 G F O5* 1 ATOM C C5' G B 2 14 15.415 52.825 57.847 1.00 41.89 1592 G F C5* 1 ATOM C C4' G B 2 14 16.887 52.737 57.562 1.00 40.61 1592 G F C4* 1 ATOM O O4' G B 2 14 17.280 51.338 57.546 1.00 39.66 1592 G F O4* 1 ATOM C C3' G B 2 14 17.368 53.341 56.251 1.00 40.01 1592 G F C3* 1 ATOM O O3' G B 2 14 18.652 53.917 56.504 1.00 39.66 1592 G F O3* 1 ATOM C C2' G B 2 14 17.479 52.114 55.343 1.00 39.37 1592 G F C2* 1 ATOM O O2' G B 2 14 18.391 52.192 54.270 1.00 39.21 1592 G F O2* 1 ATOM C C1' G B 2 14 17.937 51.046 56.331 1.00 39.65 1592 G F C1* 1 ATOM N N9 G B 2 14 17.605 49.685 55.924 1.00 38.97 1592 G F N9 1 ATOM C C8 G B 2 14 16.659 49.315 55.005 1.00 39.09 1592 G F C8 1 ATOM N N7 G B 2 14 16.600 48.028 54.823 1.00 39.81 1592 G F N7 1 ATOM C C5 G B 2 14 17.562 47.513 55.679 1.00 38.41 1592 G F C5 1 ATOM C C6 G B 2 14 17.953 46.169 55.912 1.00 37.24 1592 G F C6 1 ATOM O O6 G B 2 14 17.519 45.143 55.387 1.00 36.35 1592 G F O6 1 ATOM N N1 G B 2 14 18.962 46.084 56.864 1.00 37.23 1592 G F N1 1 ATOM C C2 G B 2 14 19.534 47.158 57.502 1.00 37.63 1592 G F C2 1 ATOM N N2 G B 2 14 20.503 46.876 58.374 1.00 39.05 1592 G F N2 1 ATOM N N3 G B 2 14 19.180 48.421 57.291 1.00 38.07 1592 G F N3 1 ATOM C C4 G B 2 14 18.191 48.522 56.370 1.00 38.02 1592 G F C4 1 ATOM P P C B 2 15 19.410 54.755 55.356 1.00 40.45 1593 C F P 1 ATOM O OP1 C B 2 15 19.911 55.980 56.042 1.00 40.05 1593 C F O1P 1 ATOM O OP2 C B 2 15 18.548 54.892 54.141 1.00 38.74 1593 C F O2P 1 ATOM O O5' C B 2 15 20.659 53.829 54.991 1.00 40.54 1593 C F O5* 1 ATOM C C5' C B 2 15 21.942 54.098 55.559 1.00 39.72 1593 C F C5* 1 ATOM C C4' C B 2 15 22.612 52.826 56.025 1.00 39.65 1593 C F C4* 1 ATOM O O4' C B 2 15 21.643 51.801 56.385 1.00 40.64 1593 C F O4* 1 ATOM C C3' C B 2 15 23.523 52.118 55.045 1.00 38.96 1593 C F C3* 1 ATOM O O3' C B 2 15 24.779 52.761 54.956 1.00 37.67 1593 C F O3* 1 ATOM C C2' C B 2 15 23.641 50.733 55.666 1.00 39.68 1593 C F C2* 1 ATOM O O2' C B 2 15 24.546 50.685 56.746 1.00 39.57 1593 C F O2* 1 ATOM C C1' C B 2 15 22.237 50.518 56.227 1.00 40.24 1593 C F C1* 1 ATOM N N1 C B 2 15 21.432 49.687 55.303 1.00 41.12 1593 C F N1 1 ATOM C C2 C B 2 15 21.565 48.283 55.373 1.00 40.32 1593 C F C2 1 ATOM O O2 C B 2 15 22.316 47.785 56.232 1.00 39.78 1593 C F O2 1 ATOM N N3 C B 2 15 20.874 47.511 54.505 1.00 40.08 1593 C F N3 1 ATOM C C4 C B 2 15 20.076 48.078 53.598 1.00 41.46 1593 C F C4 1 ATOM N N4 C B 2 15 19.414 47.277 52.758 1.00 41.47 1593 C F N4 1 ATOM C C5 C B 2 15 19.915 49.493 53.510 1.00 41.72 1593 C F C5 1 ATOM C C6 C B 2 15 20.601 50.252 54.377 1.00 41.02 1593 C F C6 1 ATOM P P C B 2 16 25.672 52.562 53.640 1.00 35.85 1594 C F P 1 ATOM O OP1 C B 2 16 26.820 53.505 53.711 1.00 37.58 1594 C F O1P 1 ATOM O OP2 C B 2 16 24.792 52.587 52.451 1.00 35.98 1594 C F O2P 1 ATOM O O5' C B 2 16 26.235 51.092 53.840 1.00 35.92 1594 C F O5* 1 ATOM C C5' C B 2 16 27.136 50.805 54.917 1.00 35.23 1594 C F C5* 1 ATOM C C4' C B 2 16 27.702 49.419 54.764 1.00 35.49 1594 C F C4* 1 ATOM O O4' C B 2 16 26.711 48.432 55.159 1.00 34.89 1594 C F O4* 1 ATOM C C3' C B 2 16 28.079 49.034 53.341 1.00 35.08 1594 C F C3* 1 ATOM O O3' C B 2 16 29.350 49.523 52.946 1.00 35.40 1594 C F O3* 1 ATOM C C2' C B 2 16 28.005 47.516 53.383 1.00 34.80 1594 C F C2* 1 ATOM O O2' C B 2 16 29.160 46.943 53.965 1.00 34.07 1594 C F O2* 1 ATOM C C1' C B 2 16 26.813 47.295 54.313 1.00 34.54 1594 C F C1* 1 ATOM N N1 C B 2 16 25.549 47.160 53.568 1.00 34.01 1594 C F N1 1 ATOM C C2 C B 2 16 25.167 45.895 53.094 1.00 34.25 1594 C F C2 1 ATOM O O2 C B 2 16 25.904 44.925 53.307 1.00 33.92 1594 C F O2 1 ATOM N N3 C B 2 16 24.001 45.768 52.411 1.00 33.41 1594 C F N3 1 ATOM C C4 C B 2 16 23.241 46.841 52.186 1.00 33.24 1594 C F C4 1 ATOM N N4 C B 2 16 22.115 46.681 51.498 1.00 32.96 1594 C F N4 1 ATOM C C5 C B 2 16 23.606 48.135 52.658 1.00 34.69 1594 C F C5 1 ATOM C C6 C B 2 16 24.755 48.248 53.336 1.00 34.25 1594 C F C6 1 ATOM P P G B 2 17 29.621 49.821 51.388 1.00 36.30 1595 G F P 1 ATOM O OP1 G B 2 17 31.010 50.350 51.255 1.00 34.41 1595 G F O1P 1 ATOM O OP2 G B 2 17 28.474 50.614 50.867 1.00 33.54 1595 G F O2P 1 ATOM O O5' G B 2 17 29.578 48.362 50.756 1.00 36.12 1595 G F O5* 1 ATOM C C5' G B 2 17 30.487 47.348 51.228 1.00 35.78 1595 G F C5* 1 ATOM C C4' G B 2 17 30.217 46.027 50.554 1.00 35.18 1595 G F C4* 1 ATOM O O4' G B 2 17 28.972 45.455 51.035 1.00 35.91 1595 G F O4* 1 ATOM C C3' G B 2 17 30.042 46.069 49.050 1.00 34.18 1595 G F C3* 1 ATOM O O3' G B 2 17 31.263 46.139 48.346 1.00 32.25 1595 G F O3* 1 ATOM C C2' G B 2 17 29.282 44.785 48.782 1.00 35.19 1595 G F C2* 1 ATOM O O2' G B 2 17 30.135 43.662 48.779 1.00 36.17 1595 G F O2* 1 ATOM C C1' G B 2 17 28.356 44.719 49.997 1.00 36.16 1595 G F C1* 1 ATOM N N9 G B 2 17 27.071 45.332 49.682 1.00 38.00 1595 G F N9 1 ATOM C C8 G B 2 17 26.637 46.591 50.020 1.00 38.54 1595 G F C8 1 ATOM N N7 G B 2 17 25.458 46.874 49.535 1.00 39.45 1595 G F N7 1 ATOM C C5 G B 2 17 25.084 45.731 48.843 1.00 39.48 1595 G F C5 1 ATOM C C6 G B 2 17 23.909 45.448 48.090 1.00 39.78 1595 G F C6 1 ATOM O O6 G B 2 17 22.931 46.175 47.877 1.00 41.16 1595 G F O6 1 ATOM N N1 G B 2 17 23.941 44.166 47.557 1.00 39.56 1595 G F N1 1 ATOM C C2 G B 2 17 24.961 43.265 47.725 1.00 39.44 1595 G F C2 1 ATOM N N2 G B 2 17 24.785 42.071 47.149 1.00 39.82 1595 G F N2 1 ATOM N N3 G B 2 17 26.066 43.516 48.408 1.00 39.61 1595 G F N3 1 ATOM C C4 G B 2 17 26.060 44.762 48.937 1.00 39.54 1595 G F C4 1 ATOM P P U B 2 18 31.255 46.639 46.824 1.00 30.02 1596 U F P 1 ATOM O OP1 U B 2 18 32.627 47.024 46.435 1.00 28.98 1596 U F O1P 1 ATOM O OP2 U B 2 18 30.153 47.610 46.663 1.00 30.56 1596 U F O2P 1 ATOM O O5' U B 2 18 30.874 45.320 46.027 1.00 32.27 1596 U F O5* 1 ATOM C C5' U B 2 18 31.670 44.137 46.171 1.00 31.97 1596 U F C5* 1 ATOM C C4' U B 2 18 31.076 43.003 45.384 1.00 32.74 1596 U F C4* 1 ATOM O O4' U B 2 18 29.757 42.685 45.892 1.00 32.76 1596 U F O4* 1 ATOM C C3' U B 2 18 30.860 43.237 43.901 1.00 33.10 1596 U F C3* 1 ATOM O O3' U B 2 18 32.051 43.013 43.158 1.00 32.50 1596 U F O3* 1 ATOM C C2' U B 2 18 29.799 42.200 43.564 1.00 33.29 1596 U F C2* 1 ATOM O O2' U B 2 18 30.375 40.926 43.409 1.00 35.14 1596 U F O2* 1 ATOM C C1' U B 2 18 28.957 42.180 44.839 1.00 33.53 1596 U F C1* 1 ATOM N N1 U B 2 18 27.722 42.976 44.729 1.00 34.15 1596 U F N1 1 ATOM C C2 U B 2 18 26.657 42.403 44.057 1.00 34.42 1596 U F C2 1 ATOM O O2 U B 2 18 26.705 41.295 43.560 1.00 36.89 1596 U F O2 1 ATOM N N3 U B 2 18 25.533 43.179 43.977 1.00 34.86 1596 U F N3 1 ATOM C C4 U B 2 18 25.361 44.444 44.476 1.00 34.74 1596 U F C4 1 ATOM O O4 U B 2 18 24.294 45.024 44.283 1.00 36.78 1596 U F O4 1 ATOM C C5 U B 2 18 26.503 44.976 45.157 1.00 34.91 1596 U F C5 1 ATOM C C6 U B 2 18 27.617 44.242 45.262 1.00 34.13 1596 U F C6 1 ATOM P P A B 2 19 32.333 43.880 41.839 1.00 33.28 1597 A F P 1 ATOM O OP1 A B 2 19 33.722 43.624 41.377 1.00 34.31 1597 A F O1P 1 ATOM O OP2 A B 2 19 31.905 45.280 42.131 1.00 33.39 1597 A F O2P 1 ATOM O O5' A B 2 19 31.333 43.278 40.759 1.00 31.33 1597 A F O5* 1 ATOM C C5' A B 2 19 31.131 43.947 39.506 1.00 30.90 1597 A F C5* 1 ATOM C C4' A B 2 19 30.291 43.096 38.586 1.00 29.84 1597 A F C4* 1 ATOM O O4' A B 2 19 31.050 41.944 38.150 1.00 29.32 1597 A F O4* 1 ATOM C C3' A B 2 19 29.033 42.525 39.213 1.00 29.15 1597 A F C3* 1 ATOM O O3' A B 2 19 27.967 43.456 39.149 1.00 29.15 1597 A F O3* 1 ATOM C C2' A B 2 19 28.782 41.290 38.363 1.00 29.00 1597 A F C2* 1 ATOM O O2' A B 2 19 28.181 41.628 37.134 1.00 30.08 1597 A F O2* 1 ATOM C C1' A B 2 19 30.206 40.809 38.089 1.00 28.48 1597 A F C1* 1 ATOM N N9 A B 2 19 30.672 39.850 39.092 1.00 27.89 1597 A F N9 1 ATOM C C8 A B 2 19 31.535 40.090 40.132 1.00 27.63 1597 A F C8 1 ATOM N N7 A B 2 19 31.763 39.044 40.882 1.00 27.90 1597 A F N7 1 ATOM C C5 A B 2 19 31.001 38.046 40.299 1.00 28.02 1597 A F C5 1 ATOM C C6 A B 2 19 30.803 36.701 40.628 1.00 27.42 1597 A F C6 1 ATOM N N6 A B 2 19 31.387 36.101 41.664 1.00 27.70 1597 A F N6 1 ATOM N N1 A B 2 19 29.975 35.983 39.850 1.00 27.86 1597 A F N1 1 ATOM C C2 A B 2 19 29.389 36.582 38.813 1.00 27.76 1597 A F C2 1 ATOM N N3 A B 2 19 29.495 37.837 38.399 1.00 28.33 1597 A F N3 1 ATOM C C4 A B 2 19 30.326 38.527 39.194 1.00 27.58 1597 A F C4 1 ATOM P P A B 2 20 26.935 43.561 40.368 1.00 29.33 1598 A F P 1 ATOM O OP1 A B 2 20 25.929 44.580 39.997 1.00 29.96 1598 A F O1P 1 ATOM O OP2 A B 2 20 27.696 43.699 41.632 1.00 29.58 1598 A F O2P 1 ATOM O O5' A B 2 20 26.212 42.147 40.380 1.00 30.15 1598 A F O5* 1 ATOM C C5' A B 2 20 25.439 41.716 39.255 1.00 29.65 1598 A F C5* 1 ATOM C C4' A B 2 20 25.021 40.285 39.432 1.00 29.10 1598 A F C4* 1 ATOM O O4' A B 2 20 26.172 39.417 39.298 1.00 29.35 1598 A F O4* 1 ATOM C C3' A B 2 20 24.444 39.943 40.792 1.00 28.98 1598 A F C3* 1 ATOM O O3' A B 2 20 23.076 40.284 40.884 1.00 30.34 1598 A F O3* 1 ATOM C C2' A B 2 20 24.687 38.442 40.878 1.00 29.07 1598 A F C2* 1 ATOM O O2' A B 2 20 23.722 37.683 40.185 1.00 29.19 1598 A F O2* 1 ATOM C C1' A B 2 20 26.036 38.310 40.171 1.00 29.03 1598 A F C1* 1 ATOM N N9 A B 2 20 27.128 38.349 41.137 1.00 28.77 1598 A F N9 1 ATOM C C8 A B 2 20 28.039 39.352 41.353 1.00 29.81 1598 A F C8 1 ATOM N N7 A B 2 20 28.887 39.097 42.318 1.00 30.41 1598 A F N7 1 ATOM C C5 A B 2 20 28.514 37.838 42.767 1.00 29.74 1598 A F C5 1 ATOM C C6 A B 2 20 29.018 37.009 43.776 1.00 29.70 1598 A F C6 1 ATOM N N6 A B 2 20 30.052 37.329 44.552 1.00 30.83 1598 A F N6 1 ATOM N N1 A B 2 20 28.414 35.822 43.968 1.00 29.54 1598 A F N1 1 ATOM C C2 A B 2 20 27.375 35.499 43.194 1.00 30.07 1598 A F C2 1 ATOM N N3 A B 2 20 26.810 36.191 42.213 1.00 28.59 1598 A F N3 1 ATOM C C4 A B 2 20 27.435 37.366 42.047 1.00 28.96 1598 A F C4 1 ATOM P P U B 2 21 22.450 40.690 42.308 1.00 29.54 1599 U F P 1 ATOM O OP1 U B 2 21 21.115 41.257 42.016 1.00 30.98 1599 U F O1P 1 ATOM O OP2 U B 2 21 23.441 41.498 43.052 1.00 31.24 1599 U F O2P 1 ATOM O O5' U B 2 21 22.268 39.310 43.081 1.00 29.59 1599 U F O5* 1 ATOM C C5' U B 2 21 21.491 38.243 42.516 1.00 30.00 1599 U F C5* 1 ATOM C C4' U B 2 21 21.835 36.933 43.183 1.00 30.59 1599 U F C4* 1 ATOM O O4' U B 2 21 23.271 36.729 43.122 1.00 31.49 1599 U F O4* 1 ATOM C C3' U B 2 21 21.524 36.824 44.663 1.00 31.52 1599 U F C3* 1 ATOM O O3' U B 2 21 20.182 36.478 44.932 1.00 31.77 1599 U F O3* 1 ATOM C C2' U B 2 21 22.476 35.734 45.126 1.00 32.07 1599 U F C2* 1 ATOM O O2' U B 2 21 22.006 34.438 44.836 1.00 32.73 1599 U F O2* 1 ATOM C C1' U B 2 21 23.703 36.013 44.269 1.00 32.81 1599 U F C1* 1 ATOM N N1 U B 2 21 24.713 36.798 44.999 1.00 33.74 1599 U F N1 1 ATOM C C2 U B 2 21 25.381 36.166 46.036 1.00 36.17 1599 U F C2 1 ATOM O O2 U B 2 21 25.174 35.005 46.353 1.00 37.95 1599 U F O2 1 ATOM N N3 U B 2 21 26.300 36.941 46.696 1.00 37.34 1599 U F N3 1 ATOM C C4 U B 2 21 26.613 38.253 46.438 1.00 37.35 1599 U F C4 1 ATOM O O4 U B 2 21 27.448 38.822 47.145 1.00 39.55 1599 U F O4 1 ATOM C C5 U B 2 21 25.892 38.836 45.349 1.00 36.99 1599 U F C5 1 ATOM C C6 U B 2 21 24.989 38.106 44.683 1.00 35.99 1599 U F C6 1 ATOM P P G B 2 22 19.580 36.778 46.388 1.00 32.27 1600 G F P 1 ATOM O OP1 G B 2 22 18.229 36.174 46.490 1.00 32.51 1600 G F O1P 1 ATOM O OP2 G B 2 22 19.762 38.235 46.643 1.00 31.75 1600 G F O2P 1 ATOM O O5' G B 2 22 20.535 35.947 47.347 1.00 31.58 1600 G F O5* 1 ATOM C C5' G B 2 22 20.692 36.292 48.722 1.00 32.12 1600 G F C5* 1 ATOM C C4' G B 2 22 22.153 36.471 49.031 1.00 32.29 1600 G F C4* 1 ATOM O O4' G B 2 22 22.671 37.524 48.188 1.00 33.62 1600 G F O4* 1 ATOM C C3' G B 2 22 22.451 36.916 50.445 1.00 32.64 1600 G F C3* 1 ATOM O O3' G B 2 22 22.554 35.797 51.310 1.00 32.80 1600 G F O3* 1 ATOM C C2' G B 2 22 23.756 37.680 50.288 1.00 32.64 1600 G F C2* 1 ATOM O O2' G B 2 22 24.884 36.834 50.224 1.00 31.90 1600 G F O2* 1 ATOM C C1' G B 2 22 23.550 38.352 48.928 1.00 33.51 1600 G F C1* 1 ATOM N N9 G B 2 22 22.922 39.672 49.028 1.00 34.04 1600 G F N9 1 ATOM C C8 G B 2 22 21.740 40.060 48.446 1.00 34.04 1600 G F C8 1 ATOM N N7 G B 2 22 21.409 41.287 48.726 1.00 33.91 1600 G F N7 1 ATOM C C5 G B 2 22 22.436 41.741 49.539 1.00 33.43 1600 G F C5 1 ATOM C C6 G B 2 22 22.617 42.996 50.164 1.00 33.07 1600 G F C6 1 ATOM O O6 G B 2 22 21.878 43.990 50.119 1.00 33.92 1600 G F O6 1 ATOM N N1 G B 2 22 23.793 43.033 50.905 1.00 31.21 1600 G F N1 1 ATOM C C2 G B 2 22 24.674 41.994 51.031 1.00 31.52 1600 G F C2 1 ATOM N N2 G B 2 22 25.744 42.217 51.787 1.00 30.89 1600 G F N2 1 ATOM N N3 G B 2 22 24.515 40.815 50.455 1.00 33.49 1600 G F N3 1 ATOM C C4 G B 2 22 23.383 40.760 49.729 1.00 32.82 1600 G F C4 1 ATOM P P G B 2 23 21.906 35.873 52.767 1.00 31.79 1601 G F P 1 ATOM O OP1 G B 2 23 22.154 34.587 53.461 1.00 33.88 1601 G F O1P 1 ATOM O OP2 G B 2 23 20.518 36.360 52.606 1.00 32.52 1601 G F O2P 1 ATOM O O5' G B 2 23 22.776 36.989 53.487 1.00 33.94 1601 G F O5* 1 ATOM C C5' G B 2 23 24.160 36.749 53.799 1.00 34.42 1601 G F C5* 1 ATOM C C4' G B 2 23 24.699 37.852 54.673 1.00 35.32 1601 G F C4* 1 ATOM O O4' G B 2 23 24.834 39.075 53.910 1.00 35.86 1601 G F O4* 1 ATOM C C3' G B 2 23 23.846 38.243 55.866 1.00 35.51 1601 G F C3* 1 ATOM O O3' G B 2 23 24.080 37.377 56.960 1.00 36.63 1601 G F O3* 1 ATOM C C2' G B 2 23 24.319 39.659 56.150 1.00 35.45 1601 G F C2* 1 ATOM O O2' G B 2 23 25.539 39.672 56.861 1.00 36.15 1601 G F O2* 1 ATOM C C1' G B 2 23 24.579 40.187 54.741 1.00 36.10 1601 G F C1* 1 ATOM N N9 G B 2 23 23.429 40.910 54.208 1.00 37.95 1601 G F N9 1 ATOM C C8 G B 2 23 22.416 40.407 53.429 1.00 38.67 1601 G F C8 1 ATOM N N7 G B 2 23 21.500 41.291 53.145 1.00 40.09 1601 G F N7 1 ATOM C C5 G B 2 23 21.940 42.449 53.765 1.00 40.65 1601 G F C5 1 ATOM C C6 G B 2 23 21.360 43.741 53.814 1.00 40.92 1601 G F C6 1 ATOM O O6 G B 2 23 20.308 44.131 53.303 1.00 41.19 1601 G F O6 1 ATOM N N1 G B 2 23 22.138 44.623 54.554 1.00 42.56 1601 G F N1 1 ATOM C C2 G B 2 23 23.326 44.309 55.164 1.00 42.82 1601 G F C2 1 ATOM N N2 G B 2 23 23.931 45.301 55.837 1.00 43.76 1601 G F N2 1 ATOM N N3 G B 2 23 23.882 43.109 55.122 1.00 41.69 1601 G F N3 1 ATOM C C4 G B 2 23 23.137 42.233 54.414 1.00 39.98 1601 G F C4 1 ATOM P P C B 2 24 22.866 36.967 57.918 1.00 37.19 1602 C F P 1 ATOM O OP1 C B 2 24 23.348 35.855 58.778 1.00 37.67 1602 C F O1P 1 ATOM O OP2 C B 2 24 21.640 36.799 57.115 1.00 37.54 1602 C F O2P 1 ATOM O O5' C B 2 24 22.652 38.248 58.837 1.00 40.02 1602 C F O5* 1 ATOM C C5' C B 2 24 23.628 38.616 59.823 1.00 39.82 1602 C F C5* 1 ATOM C C4' C B 2 24 23.296 39.959 60.406 1.00 39.76 1602 C F C4* 1 ATOM O O4' C B 2 24 23.413 40.974 59.375 1.00 39.60 1602 C F O4* 1 ATOM C C3' C B 2 24 21.875 40.132 60.924 1.00 40.76 1602 C F C3* 1 ATOM O O3' C B 2 24 21.674 39.628 62.231 1.00 41.90 1602 C F O3* 1 ATOM C C2' C B 2 24 21.702 41.642 60.885 1.00 40.56 1602 C F C2* 1 ATOM O O2' C B 2 24 22.317 42.258 61.997 1.00 40.96 1602 C F O2* 1 ATOM C C1' C B 2 24 22.459 42.001 59.609 1.00 39.69 1602 C F C1* 1 ATOM N N1 C B 2 24 21.521 42.058 58.476 1.00 38.57 1602 C F N1 1 ATOM C C2 C B 2 24 20.944 43.284 58.144 1.00 39.38 1602 C F C2 1 ATOM O O2 C B 2 24 21.279 44.299 58.776 1.00 40.62 1602 C F O2 1 ATOM N N3 C B 2 24 20.036 43.340 57.144 1.00 39.47 1602 C F N3 1 ATOM C C4 C B 2 24 19.708 42.232 56.479 1.00 37.45 1602 C F C4 1 ATOM N N4 C B 2 24 18.804 42.335 55.507 1.00 35.72 1602 C F N4 1 ATOM C C5 C B 2 24 20.296 40.972 56.782 1.00 38.00 1602 C F C5 1 ATOM C C6 C B 2 24 21.192 40.931 57.773 1.00 38.07 1602 C F C6 1 ATOM P P A B 2 25 20.174 39.412 62.766 1.00 42.53 1603 A F P 1 ATOM O OP1 A B 2 25 20.084 37.998 63.193 1.00 42.07 1603 A F O1P 1 ATOM O OP2 A B 2 25 19.218 39.930 61.759 1.00 41.83 1603 A F O2P 1 ATOM O O5' A B 2 25 20.089 40.375 64.037 1.00 44.97 1603 A F O5* 1 ATOM C C5' A B 2 25 20.778 40.051 65.260 1.00 47.71 1603 A F C5* 1 ATOM C C4' A B 2 25 20.268 40.906 66.403 1.00 49.03 1603 A F C4* 1 ATOM O O4' A B 2 25 20.804 42.248 66.310 1.00 49.81 1603 A F O4* 1 ATOM C C3' A B 2 25 18.758 41.080 66.484 1.00 49.83 1603 A F C3* 1 ATOM O O3' A B 2 25 18.099 39.948 67.083 1.00 49.84 1603 A F O3* 1 ATOM C C2' A B 2 25 18.583 42.415 67.207 1.00 50.23 1603 A F C2* 1 ATOM O O2' A B 2 25 18.530 42.336 68.613 1.00 52.30 1603 A F O2* 1 ATOM C C1' A B 2 25 19.843 43.177 66.789 1.00 50.71 1603 A F C1* 1 ATOM N N9 A B 2 25 19.594 44.177 65.754 1.00 51.73 1603 A F N9 1 ATOM C C8 A B 2 25 19.204 43.995 64.443 1.00 52.26 1603 A F C8 1 ATOM N N7 A B 2 25 19.033 45.116 63.782 1.00 51.68 1603 A F N7 1 ATOM C C5 A B 2 25 19.335 46.097 64.713 1.00 52.31 1603 A F C5 1 ATOM C C6 A B 2 25 19.332 47.497 64.638 1.00 53.15 1603 A F C6 1 ATOM N N6 A B 2 25 18.991 48.177 63.543 1.00 53.01 1603 A F N6 1 ATOM N N1 A B 2 25 19.688 48.185 65.751 1.00 54.47 1603 A F N1 1 ATOM C C2 A B 2 25 20.014 47.493 66.859 1.00 53.74 1603 A F C2 1 ATOM N N3 A B 2 25 20.045 46.174 67.051 1.00 51.99 1603 A F N3 1 ATOM C C4 A B 2 25 19.691 45.530 65.928 1.00 51.60 1603 A F C4 1 ATOM P P G B 2 26 18.668 39.294 68.443 1.00 48.96 1604 G F P 1 ATOM O OP1 G B 2 26 17.522 38.768 69.207 1.00 50.70 1604 G F O1P 1 ATOM O OP2 G B 2 26 19.619 40.220 69.101 1.00 51.69 1604 G F O2P 1 ATOM O O5' G B 2 26 19.526 38.050 67.941 1.00 50.38 1604 G F O5* 1 ATOM C C5' G B 2 26 20.622 37.536 68.726 1.00 50.05 1604 G F C5* 1 ATOM C C4' G B 2 26 21.377 36.489 67.941 1.00 50.56 1604 G F C4* 1 ATOM O O4' G B 2 26 20.492 35.365 67.702 1.00 50.52 1604 G F O4* 1 ATOM C C3' G B 2 26 21.897 36.928 66.576 1.00 50.49 1604 G F C3* 1 ATOM O O3' G B 2 26 23.119 36.248 66.305 1.00 50.41 1604 G F O3* 1 ATOM C C2' G B 2 26 20.833 36.403 65.619 1.00 50.60 1604 G F C2* 1 ATOM O O2' G B 2 26 21.364 36.105 64.346 1.00 51.55 1604 G F O2* 1 ATOM C C1' G B 2 26 20.395 35.120 66.318 1.00 50.40 1604 G F C1* 1 ATOM N N9 G B 2 26 19.028 34.690 66.050 1.00 50.01 1604 G F N9 1 ATOM C C8 G B 2 26 17.877 35.441 66.124 1.00 49.83 1604 G F C8 1 ATOM N N7 G B 2 26 16.797 34.744 65.904 1.00 49.73 1604 G F N7 1 ATOM C C5 G B 2 26 17.264 33.459 65.654 1.00 50.20 1604 G F C5 1 ATOM C C6 G B 2 26 16.556 32.260 65.370 1.00 49.83 1604 G F C6 1 ATOM O O6 G B 2 26 15.330 32.088 65.286 1.00 49.67 1604 G F O6 1 ATOM N N1 G B 2 26 17.423 31.188 65.184 1.00 48.68 1604 G F N1 1 ATOM C C2 G B 2 26 18.794 31.259 65.264 1.00 50.05 1604 G F C2 1 ATOM N N2 G B 2 26 19.463 30.116 65.052 1.00 51.03 1604 G F N2 1 ATOM N N3 G B 2 26 19.463 32.365 65.534 1.00 49.58 1604 G F N3 1 ATOM C C4 G B 2 26 18.640 33.418 65.719 1.00 50.01 1604 G F C4 1 ATOM P P G B 2 27 24.523 37.006 66.520 1.00 51.38 1605 G F P 1 ATOM O OP1 G B 2 27 25.512 36.549 65.502 1.00 51.02 1605 G F O1P 1 ATOM O OP2 G B 2 27 24.883 36.970 67.965 1.00 51.43 1605 G F O2P 1 ATOM O O5' G B 2 27 24.201 38.504 66.148 1.00 50.44 1605 G F O5* 1 ATOM C C5' G B 2 27 25.255 39.426 66.023 1.00 50.79 1605 G F C5* 1 ATOM C C4' G B 2 27 24.971 40.335 64.882 1.00 49.85 1605 G F C4* 1 ATOM O O4' G B 2 27 23.673 40.914 65.114 1.00 50.47 1605 G F O4* 1 ATOM C C3' G B 2 27 25.967 41.472 64.741 1.00 48.61 1605 G F C3* 1 ATOM O O3' G B 2 27 26.329 41.570 63.386 1.00 45.41 1605 G F O3* 1 ATOM C C2' G B 2 27 25.200 42.739 65.139 1.00 50.43 1605 G F C2* 1 ATOM O O2' G B 2 27 24.969 43.602 64.043 1.00 52.03 1605 G F O2* 1 ATOM C C1' G B 2 27 23.840 42.224 65.594 1.00 51.28 1605 G F C1* 1 ATOM N N9 G B 2 27 23.604 42.286 67.036 1.00 52.39 1605 G F N9 1 ATOM C C8 G B 2 27 23.531 41.252 67.938 1.00 52.93 1605 G F C8 1 ATOM N N7 G B 2 27 23.230 41.649 69.150 1.00 53.18 1605 G F N7 1 ATOM C C5 G B 2 27 23.112 43.030 69.041 1.00 53.62 1605 G F C5 1 ATOM C C6 G B 2 27 22.774 44.008 70.016 1.00 53.69 1605 G F C6 1 ATOM O O6 G B 2 27 22.491 43.847 71.210 1.00 53.95 1605 G F O6 1 ATOM N N1 G B 2 27 22.778 45.289 69.477 1.00 53.67 1605 G F N1 1 ATOM C C2 G B 2 27 23.073 45.597 68.172 1.00 53.40 1605 G F C2 1 ATOM N N2 G B 2 27 23.042 46.906 67.844 1.00 53.02 1605 G F N2 1 ATOM N N3 G B 2 27 23.378 44.697 67.254 1.00 53.45 1605 G F N3 1 ATOM C C4 G B 2 27 23.371 43.442 67.752 1.00 53.27 1605 G F C4 1 ATOM P P A B 2 28 27.761 42.156 62.988 1.00 42.44 1606 A F P 1 ATOM O OP1 A B 2 28 28.651 41.001 62.693 1.00 43.74 1606 A F O1P 1 ATOM O OP2 A B 2 28 28.185 43.161 63.998 1.00 42.05 1606 A F O2P 1 ATOM O O5' A B 2 28 27.453 42.905 61.623 1.00 41.96 1606 A F O5* 1 ATOM C C5' A B 2 28 26.783 42.233 60.547 1.00 40.84 1606 A F C5* 1 ATOM C C4' A B 2 28 26.453 43.219 59.462 1.00 40.65 1606 A F C4* 1 ATOM O O4' A B 2 28 25.321 44.030 59.861 1.00 40.65 1606 A F O4* 1 ATOM C C3' A B 2 28 27.577 44.202 59.193 1.00 40.13 1606 A F C3* 1 ATOM O O3' A B 2 28 28.512 43.662 58.278 1.00 40.51 1606 A F O3* 1 ATOM C C2' A B 2 28 26.833 45.429 58.691 1.00 41.10 1606 A F C2* 1 ATOM O O2' A B 2 28 26.459 45.339 57.331 1.00 40.41 1606 A F O2* 1 ATOM C C1' A B 2 28 25.577 45.391 59.565 1.00 41.20 1606 A F C1* 1 ATOM N N9 A B 2 28 25.767 46.077 60.847 1.00 42.61 1606 A F N9 1 ATOM C C8 A B 2 28 25.569 45.538 62.095 1.00 42.02 1606 A F C8 1 ATOM N N7 A B 2 28 25.810 46.367 63.076 1.00 42.63 1606 A F N7 1 ATOM C C5 A B 2 28 26.189 47.539 62.436 1.00 43.50 1606 A F C5 1 ATOM C C6 A B 2 28 26.556 48.805 62.924 1.00 43.23 1606 A F C6 1 ATOM N N6 A B 2 28 26.579 49.116 64.226 1.00 42.63 1606 A F N6 1 ATOM N N1 A B 2 28 26.891 49.755 62.023 1.00 43.91 1606 A F N1 1 ATOM C C2 A B 2 28 26.838 49.447 60.720 1.00 44.13 1606 A F C2 1 ATOM N N3 A B 2 28 26.493 48.297 60.138 1.00 44.31 1606 A F N3 1 ATOM C C4 A B 2 28 26.176 47.374 61.062 1.00 42.90 1606 A F C4 1 ATOM P P A B 2 29 30.078 43.901 58.517 1.00 39.74 1607 A F P 1 ATOM O OP1 A B 2 29 30.815 43.194 57.443 1.00 41.07 1607 A F O1P 1 ATOM O OP2 A B 2 29 30.380 43.605 59.936 1.00 39.50 1607 A F O2P 1 ATOM O O5' A B 2 29 30.247 45.454 58.247 1.00 41.66 1607 A F O5* 1 ATOM C C5' A B 2 29 29.834 46.014 56.998 1.00 44.02 1607 A F C5* 1 ATOM C C4' A B 2 29 30.058 47.500 56.999 1.00 45.96 1607 A F C4* 1 ATOM O O4' A B 2 29 29.163 48.117 57.960 1.00 46.67 1607 A F O4* 1 ATOM C C3' A B 2 29 31.445 47.957 57.421 1.00 46.28 1607 A F C3* 1 ATOM O O3' A B 2 29 32.362 47.957 56.338 1.00 47.10 1607 A F O3* 1 ATOM C C2' A B 2 29 31.186 49.372 57.911 1.00 46.47 1607 A F C2* 1 ATOM O O2' A B 2 29 31.107 50.265 56.819 1.00 46.76 1607 A F O2* 1 ATOM C C1' A B 2 29 29.805 49.235 58.550 1.00 46.56 1607 A F C1* 1 ATOM N N9 A B 2 29 29.870 49.019 59.994 1.00 46.50 1607 A F N9 1 ATOM C C8 A B 2 29 29.701 47.843 60.684 1.00 46.21 1607 A F C8 1 ATOM N N7 A B 2 29 29.818 47.971 61.982 1.00 46.81 1607 A F N7 1 ATOM C C5 A B 2 29 30.081 49.321 62.162 1.00 46.21 1607 A F C5 1 ATOM C C6 A B 2 29 30.318 50.093 63.315 1.00 46.69 1607 A F C6 1 ATOM N N6 A B 2 29 30.321 49.591 64.558 1.00 45.49 1607 A F N6 1 ATOM N N1 A B 2 29 30.558 51.413 63.148 1.00 46.64 1607 A F N1 1 ATOM C C2 A B 2 29 30.567 51.911 61.902 1.00 47.32 1607 A F C2 1 ATOM N N3 A B 2 29 30.362 51.285 60.741 1.00 46.64 1607 A F N3 1 ATOM C C4 A B 2 29 30.118 49.978 60.946 1.00 46.22 1607 A F C4 1 ATOM P P G B 2 30 33.921 47.694 56.627 1.00 47.44 1608 G F P 1 ATOM O OP1 G B 2 30 34.695 47.901 55.367 1.00 46.95 1608 G F O1P 1 ATOM O OP2 G B 2 30 34.020 46.402 57.355 1.00 47.15 1608 G F O2P 1 ATOM O O5' G B 2 30 34.314 48.839 57.658 1.00 48.29 1608 G F O5* 1 ATOM C C5' G B 2 30 34.207 50.221 57.295 1.00 49.44 1608 G F C5* 1 ATOM C C4' G B 2 30 34.452 51.086 58.503 1.00 50.46 1608 G F C4* 1 ATOM O O4' G B 2 30 33.382 50.905 59.470 1.00 50.33 1608 G F O4* 1 ATOM C C3' G B 2 30 35.711 50.748 59.280 1.00 51.08 1608 G F C3* 1 ATOM O O3' G B 2 30 36.852 51.349 58.702 1.00 52.17 1608 G F O3* 1 ATOM C C2' G B 2 30 35.399 51.293 60.665 1.00 50.51 1608 G F C2* 1 ATOM O O2' G B 2 30 35.592 52.691 60.722 1.00 49.96 1608 G F O2* 1 ATOM C C1' G B 2 30 33.905 50.991 60.786 1.00 49.92 1608 G F C1* 1 ATOM N N9 G B 2 30 33.632 49.732 61.476 1.00 49.09 1608 G F N9 1 ATOM C C8 G B 2 30 33.049 48.605 60.951 1.00 49.35 1608 G F C8 1 ATOM N N7 G B 2 30 32.931 47.635 61.818 1.00 49.13 1608 G F N7 1 ATOM C C5 G B 2 30 33.483 48.146 62.984 1.00 49.24 1608 G F C5 1 ATOM C C6 G B 2 30 33.654 47.552 64.259 1.00 49.01 1608 G F C6 1 ATOM O O6 G B 2 30 33.357 46.414 64.629 1.00 49.37 1608 G F O6 1 ATOM N N1 G B 2 30 34.245 48.428 65.153 1.00 49.99 1608 G F N1 1 ATOM C C2 G B 2 30 34.638 49.706 64.864 1.00 48.84 1608 G F C2 1 ATOM N N2 G B 2 30 35.189 50.389 65.874 1.00 49.52 1608 G F N2 1 ATOM N N3 G B 2 30 34.500 50.271 63.679 1.00 49.52 1608 G F N3 1 ATOM C C4 G B 2 30 33.915 49.442 62.792 1.00 49.67 1608 G F C4 1 ATOM P P C B 2 31 38.286 50.654 58.892 1.00 53.86 1609 C F P 1 ATOM O OP1 C B 2 31 39.310 51.591 58.327 1.00 53.17 1609 C F O1P 1 ATOM O OP2 C B 2 31 38.192 49.250 58.361 1.00 52.74 1609 C F O2P 1 ATOM O O5' C B 2 31 38.468 50.590 60.478 1.00 52.73 1609 C F O5* 1 ATOM C C5' C B 2 31 38.910 51.749 61.218 1.00 52.87 1609 C F C5* 1 ATOM C C4' C B 2 31 39.258 51.369 62.642 1.00 53.01 1609 C F C4* 1 ATOM O O4' C B 2 31 38.060 50.914 63.326 1.00 52.51 1609 C F O4* 1 ATOM C C3' C B 2 31 40.241 50.220 62.800 1.00 53.79 1609 C F C3* 1 ATOM O O3' C B 2 31 41.600 50.632 62.696 1.00 55.34 1609 C F O3* 1 ATOM C C2' C B 2 31 39.900 49.663 64.179 1.00 53.13 1609 C F C2* 1 ATOM O O2' C B 2 31 40.523 50.347 65.247 1.00 53.11 1609 C F O2* 1 ATOM C C1' C B 2 31 38.388 49.876 64.237 1.00 51.81 1609 C F C1* 1 ATOM N N1 C B 2 31 37.667 48.650 63.844 1.00 50.24 1609 C F N1 1 ATOM C C2 C B 2 31 37.269 47.755 64.843 1.00 48.57 1609 C F C2 1 ATOM O O2 C B 2 31 37.461 48.054 66.030 1.00 47.44 1609 C F O2 1 ATOM N N3 C B 2 31 36.686 46.591 64.493 1.00 48.06 1609 C F N3 1 ATOM C C4 C B 2 31 36.475 46.311 63.205 1.00 48.10 1609 C F C4 1 ATOM N N4 C B 2 31 35.921 45.133 62.908 1.00 49.10 1609 C F N4 1 ATOM C C5 C B 2 31 36.829 47.218 62.170 1.00 47.79 1609 C F C5 1 ATOM C C6 C B 2 31 37.414 48.367 62.527 1.00 49.24 1609 C F C6 1 ATOM P P G B 2 32 42.711 49.568 62.218 1.00 57.21 1610 G F P 1 ATOM O OP1 G B 2 32 44.013 50.283 62.038 1.00 57.65 1610 G F O1P 1 ATOM O OP2 G B 2 32 42.139 48.792 61.077 1.00 57.77 1610 G F O2P 1 ATOM O O5' G B 2 32 42.851 48.590 63.467 1.00 57.54 1610 G F O5* 1 ATOM C C5' G B 2 32 43.243 49.114 64.746 1.00 58.83 1610 G F C5* 1 ATOM C C4' G B 2 32 42.961 48.114 65.840 1.00 59.80 1610 G F C4* 1 ATOM O O4' G B 2 32 41.542 47.798 65.878 1.00 60.34 1610 G F O4* 1 ATOM C C3' G B 2 32 43.635 46.764 65.684 1.00 60.09 1610 G F C3* 1 ATOM O O3' G B 2 32 44.977 46.783 66.148 1.00 60.51 1610 G F O3* 1 ATOM C C2' G B 2 32 42.756 45.850 66.526 1.00 60.12 1610 G F C2* 1 ATOM O O2' G B 2 32 43.069 45.937 67.902 1.00 60.02 1610 G F O2* 1 ATOM C C1' G B 2 32 41.367 46.449 66.292 1.00 60.20 1610 G F C1* 1 ATOM N N9 G B 2 32 40.592 45.728 65.280 1.00 59.54 1610 G F N9 1 ATOM C C8 G B 2 32 40.205 46.180 64.037 1.00 59.02 1610 G F C8 1 ATOM N N7 G B 2 32 39.493 45.306 63.374 1.00 58.88 1610 G F N7 1 ATOM C C5 G B 2 32 39.410 44.208 64.226 1.00 58.20 1610 G F C5 1 ATOM C C6 G B 2 32 38.758 42.961 64.055 1.00 57.67 1610 G F C6 1 ATOM O O6 G B 2 32 38.098 42.563 63.085 1.00 58.16 1610 G F O6 1 ATOM N N1 G B 2 32 38.926 42.136 65.165 1.00 56.53 1610 G F N1 1 ATOM C C2 G B 2 32 39.634 42.470 66.293 1.00 56.74 1610 G F C2 1 ATOM N N2 G B 2 32 39.672 41.548 67.266 1.00 55.48 1610 G F N2 1 ATOM N N3 G B 2 32 40.252 43.628 66.463 1.00 57.42 1610 G F N3 1 ATOM C C4 G B 2 32 40.093 44.446 65.399 1.00 58.29 1610 G F C4 1 ATOM P P G B 2 33 46.070 45.872 65.403 1.00 60.83 1611 G F P 1 ATOM O OP1 G B 2 33 47.206 45.601 66.339 1.00 60.72 1611 G F O1P 1 ATOM O OP2 G B 2 33 46.337 46.514 64.074 1.00 59.99 1611 G F O2P 1 ATOM O O5' G B 2 33 45.268 44.509 65.178 1.00 59.43 1611 G F O5* 1 ATOM C C5' G B 2 33 45.928 43.240 65.205 1.00 57.48 1611 G F C5* 1 ATOM C C4' G B 2 33 45.280 42.333 66.224 1.00 55.96 1611 G F C4* 1 ATOM O O4' G B 2 33 43.856 42.588 66.300 1.00 55.87 1611 G F O4* 1 ATOM C C3' G B 2 33 45.396 40.868 65.858 1.00 55.44 1611 G F C3* 1 ATOM O O3' G B 2 33 46.636 40.324 66.262 1.00 54.86 1611 G F O3* 1 ATOM C C2' G B 2 33 44.183 40.237 66.529 1.00 55.24 1611 G F C2* 1 ATOM O O2' G B 2 33 44.387 39.906 67.889 1.00 54.46 1611 G F O2* 1 ATOM C C1' G B 2 33 43.148 41.355 66.401 1.00 55.20 1611 G F C1* 1 ATOM N N9 G B 2 33 42.325 41.208 65.199 1.00 54.38 1611 G F N9 1 ATOM C C8 G B 2 33 42.150 42.130 64.189 1.00 54.30 1611 G F C8 1 ATOM N N7 G B 2 33 41.376 41.697 63.227 1.00 53.61 1611 G F N7 1 ATOM C C5 G B 2 33 41.019 40.415 63.624 1.00 53.51 1611 G F C5 1 ATOM C C6 G B 2 33 40.203 39.455 62.985 1.00 53.56 1611 G F C6 1 ATOM O O6 G B 2 33 39.618 39.540 61.894 1.00 54.18 1611 G F O6 1 ATOM N N1 G B 2 33 40.096 38.290 63.743 1.00 53.02 1611 G F N1 1 ATOM C C2 G B 2 33 40.698 38.081 64.959 1.00 52.18 1611 G F C2 1 ATOM N N2 G B 2 33 40.463 36.904 65.543 1.00 51.04 1611 G F N2 1 ATOM N N3 G B 2 33 41.470 38.967 65.560 1.00 53.16 1611 G F N3 1 ATOM C C4 G B 2 33 41.587 40.103 64.844 1.00 53.68 1611 G F C4 1 ATOM P P A B 2 34 47.416 39.338 65.267 1.00 54.35 1612 A F P 1 ATOM O OP1 A B 2 34 48.806 39.133 65.779 1.00 54.83 1612 A F O1P 1 ATOM O OP2 A B 2 34 47.202 39.847 63.878 1.00 54.57 1612 A F O2P 1 ATOM O O5' A B 2 34 46.632 37.970 65.458 1.00 53.07 1612 A F O5* 1 ATOM C C5' A B 2 34 46.611 37.348 66.748 1.00 51.60 1612 A F C5* 1 ATOM C C4' A B 2 34 45.852 36.060 66.685 1.00 50.23 1612 A F C4* 1 ATOM O O4' A B 2 34 44.444 36.335 66.480 1.00 49.66 1612 A F O4* 1 ATOM C C3' A B 2 34 46.245 35.161 65.534 1.00 49.40 1612 A F C3* 1 ATOM O O3' A B 2 34 47.392 34.397 65.864 1.00 48.05 1612 A F O3* 1 ATOM C C2' A B 2 34 44.986 34.328 65.339 1.00 49.54 1612 A F C2* 1 ATOM O O2' A B 2 34 44.881 33.291 66.296 1.00 50.04 1612 A F O2* 1 ATOM C C1' A B 2 34 43.892 35.361 65.616 1.00 48.58 1612 A F C1* 1 ATOM N N9 A B 2 34 43.444 36.047 64.403 1.00 47.03 1612 A F N9 1 ATOM C C8 A B 2 34 43.797 37.302 63.956 1.00 46.49 1612 A F C8 1 ATOM N N7 A B 2 34 43.221 37.648 62.830 1.00 45.10 1612 A F N7 1 ATOM C C5 A B 2 34 42.433 36.547 62.512 1.00 45.30 1612 A F C5 1 ATOM C C6 A B 2 34 41.558 36.290 61.445 1.00 44.29 1612 A F C6 1 ATOM N N6 A B 2 34 41.312 37.161 60.464 1.00 44.12 1612 A F N6 1 ATOM N N1 A B 2 34 40.931 35.093 61.423 1.00 44.30 1612 A F N1 1 ATOM C C2 A B 2 34 41.164 34.223 62.420 1.00 43.05 1612 A F C2 1 ATOM N N3 A B 2 34 41.953 34.352 63.480 1.00 43.67 1612 A F N3 1 ATOM C C4 A B 2 34 42.568 35.551 63.468 1.00 45.84 1612 A F C4 1 ATOM P P U C 3 1 -23.799 68.904 64.773 1.00 49.61 652 U B P 1 ATOM O OP1 U C 3 1 -24.072 69.029 66.236 1.00 47.44 652 U B O1P 1 ATOM O OP2 U C 3 1 -22.675 68.050 64.310 1.00 47.44 652 U B O2P 1 ATOM O O5' U C 3 1 -25.148 68.441 64.091 1.00 49.61 652 U B O5* 1 ATOM C C5' U C 3 1 -25.776 67.269 64.512 1.00 49.61 652 U B C5* 1 ATOM C C4' U C 3 1 -26.477 66.631 63.361 1.00 49.61 652 U B C4* 1 ATOM O O4' U C 3 1 -25.812 66.948 62.106 1.00 49.61 652 U B O4* 1 ATOM C C3' U C 3 1 -26.491 65.122 63.486 1.00 49.61 652 U B C3* 1 ATOM O O3' U C 3 1 -27.721 64.677 62.990 1.00 49.61 652 U B O3* 1 ATOM C C2' U C 3 1 -25.366 64.696 62.554 1.00 49.61 652 U B C2* 1 ATOM O O2' U C 3 1 -25.509 63.397 62.033 1.00 49.61 652 U B O2* 1 ATOM C C1' U C 3 1 -25.484 65.745 61.451 1.00 49.61 652 U B C1* 1 ATOM N N1 U C 3 1 -24.267 65.924 60.646 1.00 47.44 652 U B N1 1 ATOM C C2 U C 3 1 -24.303 65.446 59.349 1.00 47.44 652 U B C2 1 ATOM O O2 U C 3 1 -25.305 64.956 58.851 1.00 47.44 652 U B O2 1 ATOM N N3 U C 3 1 -23.125 65.559 58.655 1.00 47.44 652 U B N3 1 ATOM C C4 U C 3 1 -21.943 66.099 59.109 1.00 47.44 652 U B C4 1 ATOM O O4 U C 3 1 -20.949 66.050 58.393 1.00 47.44 652 U B O4 1 ATOM C C5 U C 3 1 -21.993 66.608 60.443 1.00 47.44 652 U B C5 1 ATOM C C6 U C 3 1 -23.128 66.510 61.151 1.00 47.44 652 U B C6 1 ATOM P P A C 3 2 -28.526 63.559 63.782 1.00 55.39 653 A B P 1 ATOM O OP1 A C 3 2 -29.461 64.287 64.666 1.00 53.22 653 A B O1P 1 ATOM O OP2 A C 3 2 -27.545 62.601 64.369 1.00 53.22 653 A B O2P 1 ATOM O O5' A C 3 2 -29.381 62.873 62.626 1.00 55.39 653 A B O5* 1 ATOM C C5' A C 3 2 -28.784 62.578 61.348 1.00 55.39 653 A B C5* 1 ATOM C C4' A C 3 2 -29.849 62.306 60.317 1.00 55.39 653 A B C4* 1 ATOM O O4' A C 3 2 -30.671 63.491 60.113 1.00 55.39 653 A B O4* 1 ATOM C C3' A C 3 2 -29.309 61.908 58.946 1.00 55.39 653 A B C3* 1 ATOM O O3' A C 3 2 -30.159 60.900 58.403 1.00 55.39 653 A B O3* 1 ATOM C C2' A C 3 2 -29.423 63.198 58.138 1.00 55.39 653 A B C2* 1 ATOM O O2' A C 3 2 -29.579 62.991 56.750 1.00 55.39 653 A B O2* 1 ATOM C C1' A C 3 2 -30.682 63.826 58.737 1.00 55.39 653 A B C1* 1 ATOM N N9 A C 3 2 -30.761 65.283 58.583 1.00 53.22 653 A B N9 1 ATOM C C8 A C 3 2 -31.825 65.994 58.082 1.00 53.22 653 A B C8 1 ATOM N N7 A C 3 2 -31.622 67.287 58.025 1.00 53.22 653 A B N7 1 ATOM C C5 A C 3 2 -30.339 67.443 58.523 1.00 53.22 653 A B C5 1 ATOM C C6 A C 3 2 -29.534 68.578 58.712 1.00 53.22 653 A B C6 1 ATOM N N6 A C 3 2 -29.918 69.817 58.388 1.00 53.22 653 A B N6 1 ATOM N N1 A C 3 2 -28.303 68.396 59.242 1.00 53.22 653 A B N1 1 ATOM C C2 A C 3 2 -27.916 67.146 59.546 1.00 53.22 653 A B C2 1 ATOM N N3 A C 3 2 -28.578 65.998 59.405 1.00 53.22 653 A B N3 1 ATOM C C4 A C 3 2 -29.799 66.219 58.881 1.00 53.22 653 A B C4 1 ATOM P P G C 3 3 -29.715 59.354 58.477 1.00 53.35 654 G B P 1 ATOM O OP1 G C 3 3 -30.963 58.570 58.329 1.00 39.54 654 G B O1P 1 ATOM O OP2 G C 3 3 -28.823 59.109 59.668 1.00 39.54 654 G B O2P 1 ATOM O O5' G C 3 3 -28.833 59.146 57.168 1.00 53.35 654 G B O5* 1 ATOM C C5' G C 3 3 -29.448 59.018 55.883 1.00 53.35 654 G B C5* 1 ATOM C C4' G C 3 3 -28.398 58.912 54.814 1.00 53.35 654 G B C4* 1 ATOM O O4' G C 3 3 -27.693 60.171 54.696 1.00 53.35 654 G B O4* 1 ATOM C C3' G C 3 3 -27.307 57.895 55.072 1.00 53.35 654 G B C3* 1 ATOM O O3' G C 3 3 -27.700 56.593 54.685 1.00 53.35 654 G B O3* 1 ATOM C C2' G C 3 3 -26.167 58.421 54.220 1.00 53.35 654 G B C2* 1 ATOM O O2' G C 3 3 -26.335 58.073 52.859 1.00 53.35 654 G B O2* 1 ATOM C C1' G C 3 3 -26.335 59.931 54.380 1.00 53.35 654 G B C1* 1 ATOM N N9 G C 3 3 -25.514 60.454 55.465 1.00 39.54 654 G B N9 1 ATOM C C8 G C 3 3 -25.931 60.821 56.718 1.00 39.54 654 G B C8 1 ATOM N N7 G C 3 3 -24.955 61.208 57.488 1.00 39.54 654 G B N7 1 ATOM C C5 G C 3 3 -23.827 61.100 56.690 1.00 39.54 654 G B C5 1 ATOM C C6 G C 3 3 -22.477 61.365 56.981 1.00 39.54 654 G B C6 1 ATOM O O6 G C 3 3 -21.981 61.753 58.043 1.00 39.54 654 G B O6 1 ATOM N N1 G C 3 3 -21.662 61.128 55.888 1.00 39.54 654 G B N1 1 ATOM C C2 G C 3 3 -22.090 60.685 54.678 1.00 39.54 654 G B C2 1 ATOM N N2 G C 3 3 -21.153 60.507 53.759 1.00 39.54 654 G B N2 1 ATOM N N3 G C 3 3 -23.346 60.430 54.389 1.00 39.54 654 G B N3 1 ATOM C C4 G C 3 3 -24.156 60.655 55.438 1.00 39.54 654 G B C4 1 ATOM P P A C 3 4 -27.209 55.335 55.552 1.00 40.36 655 A B P 1 ATOM O OP1 A C 3 4 -27.750 54.121 54.879 1.00 42.30 655 A B O1P 1 ATOM O OP2 A C 3 4 -27.542 55.585 56.982 1.00 42.30 655 A B O2P 1 ATOM O O5' A C 3 4 -25.620 55.343 55.388 1.00 40.36 655 A B O5* 1 ATOM C C5' A C 3 4 -25.007 55.091 54.110 1.00 40.36 655 A B C5* 1 ATOM C C4' A C 3 4 -23.527 55.362 54.181 1.00 40.36 655 A B C4* 1 ATOM O O4' A C 3 4 -23.313 56.773 54.435 1.00 40.36 655 A B O4* 1 ATOM C C3' A C 3 4 -22.782 54.663 55.305 1.00 40.36 655 A B C3* 1 ATOM O O3' A C 3 4 -22.431 53.330 54.989 1.00 40.36 655 A B O3* 1 ATOM C C2' A C 3 4 -21.571 55.569 55.510 1.00 40.36 655 A B C2* 1 ATOM O O2' A C 3 4 -20.496 55.347 54.611 1.00 40.36 655 A B O2* 1 ATOM C C1' A C 3 4 -22.189 56.949 55.280 1.00 40.36 655 A B C1* 1 ATOM N N9 A C 3 4 -22.648 57.517 56.553 1.00 42.30 655 A B N9 1 ATOM C C8 A C 3 4 -23.924 57.549 57.066 1.00 42.30 655 A B C8 1 ATOM N N7 A C 3 4 -23.993 58.064 58.270 1.00 42.30 655 A B N7 1 ATOM C C5 A C 3 4 -22.678 58.410 58.563 1.00 42.30 655 A B C5 1 ATOM C C6 A C 3 4 -22.078 58.984 59.695 1.00 42.30 655 A B C6 1 ATOM N N6 A C 3 4 -22.741 59.299 60.808 1.00 42.30 655 A B N6 1 ATOM N N1 A C 3 4 -20.749 59.212 59.655 1.00 42.30 655 A B N1 1 ATOM C C2 A C 3 4 -20.074 58.861 58.565 1.00 42.30 655 A B C2 1 ATOM N N3 A C 3 4 -20.515 58.297 57.452 1.00 42.30 655 A B N3 1 ATOM C C4 A C 3 4 -21.844 58.096 57.511 1.00 42.30 655 A B C4 1 ATOM P P C C 3 5 -22.452 52.208 56.142 1.00 56.87 656 C B P 1 ATOM O OP1 C C 3 5 -22.353 50.914 55.434 1.00 48.90 656 C B O1P 1 ATOM O OP2 C C 3 5 -23.592 52.449 57.060 1.00 48.90 656 C B O2P 1 ATOM O O5' C C 3 5 -21.097 52.461 56.940 1.00 56.87 656 C B O5* 1 ATOM C C5' C C 3 5 -19.834 52.439 56.253 1.00 56.87 656 C B C5* 1 ATOM C C4' C C 3 5 -18.750 53.036 57.114 1.00 56.87 656 C B C4* 1 ATOM O O4' C C 3 5 -18.983 54.461 57.285 1.00 56.87 656 C B O4* 1 ATOM C C3' C C 3 5 -18.663 52.504 58.537 1.00 56.87 656 C B C3* 1 ATOM O O3' C C 3 5 -17.977 51.265 58.649 1.00 56.87 656 C B O3* 1 ATOM C C2' C C 3 5 -17.956 53.638 59.269 1.00 56.87 656 C B C2* 1 ATOM O O2' C C 3 5 -16.556 53.627 59.105 1.00 56.87 656 C B O2* 1 ATOM C C1' C C 3 5 -18.566 54.859 58.586 1.00 56.87 656 C B C1* 1 ATOM N N1 C C 3 5 -19.747 55.265 59.362 1.00 48.90 656 C B N1 1 ATOM C C2 C C 3 5 -19.570 56.085 60.487 1.00 48.90 656 C B C2 1 ATOM O O2 C C 3 5 -18.441 56.544 60.724 1.00 48.90 656 C B O2 1 ATOM N N3 C C 3 5 -20.632 56.358 61.283 1.00 48.90 656 C B N3 1 ATOM C C4 C C 3 5 -21.830 55.863 60.975 1.00 48.90 656 C B C4 1 ATOM N N4 C C 3 5 -22.836 56.118 61.795 1.00 48.90 656 C B N4 1 ATOM C C5 C C 3 5 -22.047 55.076 59.808 1.00 48.90 656 C B C5 1 ATOM C C6 C C 3 5 -20.991 54.810 59.034 1.00 48.90 656 C B C6 1 ATOM P P G C 3 6 -18.369 50.251 59.835 1.00 57.07 657 G B P 1 ATOM O OP1 G C 3 6 -17.682 48.975 59.509 1.00 49.28 657 G B O1P 1 ATOM O OP2 G C 3 6 -19.839 50.275 60.056 1.00 49.28 657 G B O2P 1 ATOM O O5' G C 3 6 -17.706 50.886 61.135 1.00 57.07 657 G B O5* 1 ATOM C C5' G C 3 6 -16.294 51.145 61.185 1.00 57.07 657 G B C5* 1 ATOM C C4' G C 3 6 -15.955 51.968 62.405 1.00 57.07 657 G B C4* 1 ATOM O O4' G C 3 6 -16.639 53.249 62.334 1.00 57.07 657 G B O4* 1 ATOM C C3' G C 3 6 -16.378 51.401 63.752 1.00 57.07 657 G B C3* 1 ATOM O O3' G C 3 6 -15.494 50.416 64.272 1.00 57.07 657 G B O3* 1 ATOM C C2' G C 3 6 -16.413 52.649 64.623 1.00 57.07 657 G B C2* 1 ATOM O O2' G C 3 6 -15.143 53.045 65.092 1.00 57.07 657 G B O2* 1 ATOM C C1' G C 3 6 -16.944 53.692 63.644 1.00 57.07 657 G B C1* 1 ATOM N N9 G C 3 6 -18.391 53.790 63.801 1.00 49.28 657 G B N9 1 ATOM C C8 G C 3 6 -19.368 53.451 62.900 1.00 49.28 657 G B C8 1 ATOM N N7 G C 3 6 -20.574 53.605 63.377 1.00 49.28 657 G B N7 1 ATOM C C5 G C 3 6 -20.377 54.078 64.668 1.00 49.28 657 G B C5 1 ATOM C C6 G C 3 6 -21.315 54.414 65.692 1.00 49.28 657 G B C6 1 ATOM O O6 G C 3 6 -22.561 54.332 65.669 1.00 49.28 657 G B O6 1 ATOM N N1 G C 3 6 -20.671 54.880 66.837 1.00 49.28 657 G B N1 1 ATOM C C2 G C 3 6 -19.308 54.990 66.986 1.00 49.28 657 G B C2 1 ATOM N N2 G C 3 6 -18.862 55.476 68.152 1.00 49.28 657 G B N2 1 ATOM N N3 G C 3 6 -18.438 54.657 66.055 1.00 49.28 657 G B N3 1 ATOM C C4 G C 3 6 -19.036 54.217 64.932 1.00 49.28 657 G B C4 1 ATOM P P G C 3 7 -16.052 49.332 65.328 1.00 56.37 658 G B P 1 ATOM O OP1 G C 3 7 -14.985 48.321 65.559 1.00 52.54 658 G B O1P 1 ATOM O OP2 G C 3 7 -17.394 48.884 64.883 1.00 52.54 658 G B O2P 1 ATOM O O5' G C 3 7 -16.283 50.180 66.657 1.00 56.37 658 G B O5* 1 ATOM C C5' G C 3 7 -15.215 50.934 67.266 1.00 56.37 658 G B C5* 1 ATOM C C4' G C 3 7 -15.683 51.523 68.577 1.00 56.37 658 G B C4* 1 ATOM O O4' G C 3 7 -16.705 52.517 68.325 1.00 56.37 658 G B O4* 1 ATOM C C3' G C 3 7 -16.345 50.514 69.497 1.00 56.37 658 G B C3* 1 ATOM O O3' G C 3 7 -15.396 49.813 70.274 1.00 56.37 658 G B O3* 1 ATOM C C2' G C 3 7 -17.298 51.365 70.326 1.00 56.37 658 G B C2* 1 ATOM O O2' G C 3 7 -16.675 52.002 71.419 1.00 56.37 658 G B O2* 1 ATOM C C1' G C 3 7 -17.720 52.421 69.311 1.00 56.37 658 G B C1* 1 ATOM N N9 G C 3 7 -18.986 52.123 68.647 1.00 52.54 658 G B N9 1 ATOM C C8 G C 3 7 -19.166 51.702 67.350 1.00 52.54 658 G B C8 1 ATOM N N7 G C 3 7 -20.421 51.576 67.021 1.00 52.54 658 G B N7 1 ATOM C C5 G C 3 7 -21.114 51.914 68.175 1.00 52.54 658 G B C5 1 ATOM C C6 G C 3 7 -22.510 51.965 68.427 1.00 52.54 658 G B C6 1 ATOM O O6 G C 3 7 -23.444 51.728 67.645 1.00 52.54 658 G B O6 1 ATOM N N1 G C 3 7 -22.778 52.352 69.738 1.00 52.54 658 G B N1 1 ATOM C C2 G C 3 7 -21.828 52.658 70.679 1.00 52.54 658 G B C2 1 ATOM N N2 G C 3 7 -22.289 53.018 71.880 1.00 52.54 658 G B N2 1 ATOM N N3 G C 3 7 -20.526 52.617 70.457 1.00 52.54 658 G B N3 1 ATOM C C4 G C 3 7 -20.242 52.241 69.192 1.00 52.54 658 G B C4 1 ATOM P P U C 3 8 -15.727 48.320 70.747 1.00 57.99 659 U B P 1 ATOM O OP1 U C 3 8 -14.533 47.828 71.486 1.00 70.43 659 U B O1P 1 ATOM O OP2 U C 3 8 -16.262 47.537 69.608 1.00 70.43 659 U B O2P 1 ATOM O O5' U C 3 8 -16.930 48.515 71.763 1.00 57.99 659 U B O5* 1 ATOM C C5' U C 3 8 -16.713 49.169 73.011 1.00 57.99 659 U B C5* 1 ATOM C C4' U C 3 8 -17.964 49.138 73.832 1.00 57.99 659 U B C4* 1 ATOM O O4' U C 3 8 -18.952 50.009 73.234 1.00 57.99 659 U B O4* 1 ATOM C C3' U C 3 8 -18.644 47.788 73.903 1.00 57.99 659 U B C3* 1 ATOM O O3' U C 3 8 -18.067 46.924 74.865 1.00 57.99 659 U B O3* 1 ATOM C C2' U C 3 8 -20.083 48.163 74.219 1.00 57.99 659 U B C2* 1 ATOM O O2' U C 3 8 -20.299 48.397 75.601 1.00 57.99 659 U B O2* 1 ATOM C C1' U C 3 8 -20.244 49.456 73.415 1.00 57.99 659 U B C1* 1 ATOM N N1 U C 3 8 -20.839 49.225 72.089 1.00 70.43 659 U B N1 1 ATOM C C2 U C 3 8 -22.209 49.402 71.949 1.00 70.43 659 U B C2 1 ATOM O O2 U C 3 8 -22.940 49.750 72.868 1.00 70.43 659 U B O2 1 ATOM N N3 U C 3 8 -22.693 49.155 70.691 1.00 70.43 659 U B N3 1 ATOM C C4 U C 3 8 -21.973 48.761 69.584 1.00 70.43 659 U B C4 1 ATOM O O4 U C 3 8 -22.564 48.548 68.526 1.00 70.43 659 U B O4 1 ATOM C C5 U C 3 8 -20.570 48.607 69.808 1.00 70.43 659 U B C5 1 ATOM C C6 U C 3 8 -20.064 48.837 71.019 1.00 70.43 659 U B C6 1 ATOM P P G C 3 9 -18.172 45.336 74.653 1.00 61.34 660 G B P 1 ATOM O OP1 G C 3 9 -17.443 44.723 75.796 1.00 57.18 660 G B O1P 1 ATOM O OP2 G C 3 9 -17.763 45.003 73.264 1.00 57.18 660 G B O2P 1 ATOM O O5' G C 3 9 -19.733 45.055 74.805 1.00 61.34 660 G B O5* 1 ATOM C C5' G C 3 9 -20.413 45.465 75.989 1.00 61.34 660 G B C5* 1 ATOM C C4' G C 3 9 -21.905 45.389 75.806 1.00 61.34 660 G B C4* 1 ATOM O O4' G C 3 9 -22.353 46.371 74.840 1.00 61.34 660 G B O4* 1 ATOM C C3' G C 3 9 -22.485 44.087 75.291 1.00 61.34 660 G B C3* 1 ATOM O O3' G C 3 9 -22.569 43.086 76.292 1.00 61.34 660 G B O3* 1 ATOM C C2' G C 3 9 -23.857 44.525 74.779 1.00 61.34 660 G B C2* 1 ATOM O O2' G C 3 9 -24.858 44.645 75.770 1.00 61.34 660 G B O2* 1 ATOM C C1' G C 3 9 -23.550 45.913 74.221 1.00 61.34 660 G B C1* 1 ATOM N N9 G C 3 9 -23.378 45.837 72.770 1.00 57.18 660 G B N9 1 ATOM C C8 G C 3 9 -22.211 45.868 72.041 1.00 57.18 660 G B C8 1 ATOM N N7 G C 3 9 -22.405 45.705 70.760 1.00 57.18 660 G B N7 1 ATOM C C5 G C 3 9 -23.782 45.575 70.636 1.00 57.18 660 G B C5 1 ATOM C C6 G C 3 9 -24.590 45.361 69.485 1.00 57.18 660 G B C6 1 ATOM O O6 G C 3 9 -24.236 45.222 68.306 1.00 57.18 660 G B O6 1 ATOM N N1 G C 3 9 -25.940 45.301 69.815 1.00 57.18 660 G B N1 1 ATOM C C2 G C 3 9 -26.450 45.423 71.083 1.00 57.18 660 G B C2 1 ATOM N N2 G C 3 9 -27.784 45.351 71.201 1.00 57.18 660 G B N2 1 ATOM N N3 G C 3 9 -25.708 45.604 72.159 1.00 57.18 660 G B N3 1 ATOM C C4 G C 3 9 -24.395 45.672 71.863 1.00 57.18 660 G B C4 1 ATOM P P G C 3 10 -22.853 41.562 75.864 1.00 72.84 661 G B P 1 ATOM O OP1 G C 3 10 -22.633 40.691 77.043 1.00 54.04 661 G B O1P 1 ATOM O OP2 G C 3 10 -22.143 41.266 74.595 1.00 54.04 661 G B O2P 1 ATOM O O5' G C 3 10 -24.410 41.571 75.552 1.00 72.84 661 G B O5* 1 ATOM C C5' G C 3 10 -24.981 40.501 74.841 1.00 72.84 661 G B C5* 1 ATOM C C4' G C 3 10 -26.424 40.769 74.544 1.00 72.84 661 G B C4* 1 ATOM O O4' G C 3 10 -26.583 42.039 73.866 1.00 72.84 661 G B O4* 1 ATOM C C3' G C 3 10 -26.900 39.735 73.555 1.00 72.84 661 G B C3* 1 ATOM O O3' G C 3 10 -27.243 38.534 74.205 1.00 72.84 661 G B O3* 1 ATOM C C2' G C 3 10 -27.946 40.467 72.730 1.00 72.84 661 G B C2* 1 ATOM O O2' G C 3 10 -29.237 40.507 73.304 1.00 72.84 661 G B O2* 1 ATOM C C1' G C 3 10 -27.315 41.859 72.657 1.00 72.84 661 G B C1* 1 ATOM N N9 G C 3 10 -26.358 41.972 71.550 1.00 54.04 661 G B N9 1 ATOM C C8 G C 3 10 -24.991 42.090 71.666 1.00 54.04 661 G B C8 1 ATOM N N7 G C 3 10 -24.381 42.167 70.517 1.00 54.04 661 G B N7 1 ATOM C C5 G C 3 10 -25.402 42.097 69.578 1.00 54.04 661 G B C5 1 ATOM C C6 G C 3 10 -25.343 42.136 68.163 1.00 54.04 661 G B C6 1 ATOM O O6 G C 3 10 -24.349 42.241 67.437 1.00 54.04 661 G B O6 1 ATOM N N1 G C 3 10 -26.607 42.040 67.598 1.00 54.04 661 G B N1 1 ATOM C C2 G C 3 10 -27.777 41.915 68.302 1.00 54.04 661 G B C2 1 ATOM N N2 G C 3 10 -28.893 41.830 67.569 1.00 54.04 661 G B N2 1 ATOM N N3 G C 3 10 -27.848 41.874 69.626 1.00 54.04 661 G B N3 1 ATOM C C4 G C 3 10 -26.631 41.974 70.196 1.00 54.04 661 G B C4 1 ATOM P P G C 3 11 -26.471 37.194 73.788 1.00 82.37 662 G B P 1 ATOM O OP1 G C 3 11 -27.013 36.132 74.682 1.00 44.58 662 G B O1P 1 ATOM O OP2 G C 3 11 -24.993 37.455 73.747 1.00 44.58 662 G B O2P 1 ATOM O O5' G C 3 11 -27.019 36.961 72.312 1.00 82.37 662 G B O5* 1 ATOM C C5' G C 3 11 -28.418 37.157 72.084 1.00 82.37 662 G B C5* 1 ATOM C C4' G C 3 11 -28.779 37.092 70.627 1.00 82.37 662 G B C4* 1 ATOM O O4' G C 3 11 -28.300 38.233 69.881 1.00 82.37 662 G B O4* 1 ATOM C C3' G C 3 11 -28.336 35.925 69.781 1.00 82.37 662 G B C3* 1 ATOM O O3' G C 3 11 -29.067 34.755 70.103 1.00 82.37 662 G B O3* 1 ATOM C C2' G C 3 11 -28.701 36.435 68.390 1.00 82.37 662 G B C2* 1 ATOM O O2' G C 3 11 -30.083 36.304 68.122 1.00 82.37 662 G B O2* 1 ATOM C C1' G C 3 11 -28.414 37.932 68.507 1.00 82.37 662 G B C1* 1 ATOM N N9 G C 3 11 -27.193 38.312 67.806 1.00 44.58 662 G B N9 1 ATOM C C8 G C 3 11 -25.935 38.506 68.327 1.00 44.58 662 G B C8 1 ATOM N N7 G C 3 11 -25.046 38.799 67.414 1.00 44.58 662 G B N7 1 ATOM C C5 G C 3 11 -25.764 38.809 66.224 1.00 44.58 662 G B C5 1 ATOM C C6 G C 3 11 -25.342 39.074 64.888 1.00 44.58 662 G B C6 1 ATOM O O6 G C 3 11 -24.210 39.365 64.471 1.00 44.58 662 G B O6 1 ATOM N N1 G C 3 11 -26.401 38.977 63.993 1.00 44.58 662 G B N1 1 ATOM C C2 G C 3 11 -27.695 38.676 64.326 1.00 44.58 662 G B C2 1 ATOM N N2 G C 3 11 -28.563 38.631 63.313 1.00 44.58 662 G B N2 1 ATOM N N3 G C 3 11 -28.104 38.434 65.558 1.00 44.58 662 G B N3 1 ATOM C C4 G C 3 11 -27.090 38.517 66.452 1.00 44.58 662 G B C4 1 ATOM P P A C 3 12 -28.440 33.309 69.781 1.00 55.14 663 A B P 1 ATOM O OP1 A C 3 12 -29.142 32.357 70.676 1.00 46.85 663 A B O1P 1 ATOM O OP2 A C 3 12 -26.960 33.361 69.779 1.00 46.85 663 A B O2P 1 ATOM O O5' A C 3 12 -28.924 33.012 68.297 1.00 55.14 663 A B O5* 1 ATOM C C5' A C 3 12 -30.331 32.984 67.995 1.00 55.14 663 A B C5* 1 ATOM C C4' A C 3 12 -30.558 33.050 66.508 1.00 55.14 663 A B C4* 1 ATOM O O4' A C 3 12 -30.205 34.357 65.992 1.00 55.14 663 A B O4* 1 ATOM C C3' A C 3 12 -29.723 32.086 65.697 1.00 55.14 663 A B C3* 1 ATOM O O3' A C 3 12 -30.297 30.797 65.709 1.00 55.14 663 A B O3* 1 ATOM C C2' A C 3 12 -29.705 32.747 64.328 1.00 55.14 663 A B C2* 1 ATOM O O2' A C 3 12 -30.910 32.542 63.612 1.00 55.14 663 A B O2* 1 ATOM C C1' A C 3 12 -29.624 34.223 64.709 1.00 55.14 663 A B C1* 1 ATOM N N9 A C 3 12 -28.241 34.692 64.780 1.00 46.85 663 A B N9 1 ATOM C C8 A C 3 12 -27.438 34.773 65.891 1.00 46.85 663 A B C8 1 ATOM N N7 A C 3 12 -26.228 35.211 65.640 1.00 46.85 663 A B N7 1 ATOM C C5 A C 3 12 -26.233 35.430 64.269 1.00 46.85 663 A B C5 1 ATOM C C6 A C 3 12 -25.245 35.881 63.387 1.00 46.85 663 A B C6 1 ATOM N N6 A C 3 12 -24.007 36.188 63.762 1.00 46.85 663 A B N6 1 ATOM N N1 A C 3 12 -25.570 36.001 62.087 1.00 46.85 663 A B N1 1 ATOM C C2 A C 3 12 -26.810 35.679 61.708 1.00 46.85 663 A B C2 1 ATOM N N3 A C 3 12 -27.827 35.234 62.440 1.00 46.85 663 A B N3 1 ATOM C C4 A C 3 12 -27.469 35.129 63.729 1.00 46.85 663 A B C4 1 ATOM P P G C 3 13 -29.344 29.518 65.607 1.00 51.12 664 G B P 1 ATOM O OP1 G C 3 13 -30.202 28.339 65.866 1.00 48.01 664 G B O1P 1 ATOM O OP2 G C 3 13 -28.125 29.735 66.416 1.00 48.01 664 G B O2P 1 ATOM O O5' G C 3 13 -28.908 29.523 64.082 1.00 51.12 664 G B O5* 1 ATOM C C5' G C 3 13 -29.903 29.586 63.061 1.00 51.12 664 G B C5* 1 ATOM C C4' G C 3 13 -29.268 29.862 61.734 1.00 51.12 664 G B C4* 1 ATOM O O4' G C 3 13 -28.763 31.213 61.673 1.00 51.12 664 G B O4* 1 ATOM C C3' G C 3 13 -28.071 29.002 61.410 1.00 51.12 664 G B C3* 1 ATOM O O3' G C 3 13 -28.520 27.744 60.933 1.00 51.12 664 G B O3* 1 ATOM C C2' G C 3 13 -27.368 29.825 60.339 1.00 51.12 664 G B C2* 1 ATOM O O2' G C 3 13 -27.958 29.656 59.069 1.00 51.12 664 G B O2* 1 ATOM C C1' G C 3 13 -27.646 31.252 60.809 1.00 51.12 664 G B C1* 1 ATOM N N9 G C 3 13 -26.513 31.826 61.522 1.00 48.01 664 G B N9 1 ATOM C C8 G C 3 13 -26.261 31.775 62.866 1.00 48.01 664 G B C8 1 ATOM N N7 G C 3 13 -25.119 32.318 63.192 1.00 48.01 664 G B N7 1 ATOM C C5 G C 3 13 -24.592 32.763 61.989 1.00 48.01 664 G B C5 1 ATOM C C6 G C 3 13 -23.369 33.408 61.711 1.00 48.01 664 G B C6 1 ATOM O O6 G C 3 13 -22.468 33.714 62.494 1.00 48.01 664 G B O6 1 ATOM N N1 G C 3 13 -23.236 33.690 60.358 1.00 48.01 664 G B N1 1 ATOM C C2 G C 3 13 -24.158 33.391 59.396 1.00 48.01 664 G B C2 1 ATOM N N2 G C 3 13 -23.843 33.744 58.140 1.00 48.01 664 G B N2 1 ATOM N N3 G C 3 13 -25.305 32.785 59.642 1.00 48.01 664 G B N3 1 ATOM C C4 G C 3 13 -25.452 32.495 60.954 1.00 48.01 664 G B C4 1 ATOM P P A C 3 14 -27.713 26.404 61.310 1.00 54.01 665 A B P 1 ATOM O OP1 A C 3 14 -28.592 25.603 62.205 1.00 38.61 665 A B O1P 1 ATOM O OP2 A C 3 14 -26.339 26.765 61.772 1.00 38.61 665 A B O2P 1 ATOM O O5' A C 3 14 -27.600 25.670 59.896 1.00 54.01 665 A B O5* 1 ATOM C C5' A C 3 14 -26.541 24.749 59.649 1.00 54.01 665 A B C5* 1 ATOM C C4' A C 3 14 -26.169 24.716 58.185 1.00 54.01 665 A B C4* 1 ATOM O O4' A C 3 14 -27.044 23.856 57.421 1.00 54.01 665 A B O4* 1 ATOM C C3' A C 3 14 -26.160 26.004 57.389 1.00 54.01 665 A B C3* 1 ATOM O O3' A C 3 14 -25.009 26.795 57.685 1.00 54.01 665 A B O3* 1 ATOM C C2' A C 3 14 -26.108 25.473 55.954 1.00 54.01 665 A B C2* 1 ATOM O O2' A C 3 14 -24.801 25.148 55.540 1.00 54.01 665 A B O2* 1 ATOM C C1' A C 3 14 -26.878 24.158 56.056 1.00 54.01 665 A B C1* 1 ATOM N N9 A C 3 14 -28.184 24.214 55.408 1.00 38.61 665 A B N9 1 ATOM C C8 A C 3 14 -29.398 24.577 55.934 1.00 38.61 665 A B C8 1 ATOM N N7 A C 3 14 -30.382 24.535 55.068 1.00 38.61 665 A B N7 1 ATOM C C5 A C 3 14 -29.773 24.114 53.893 1.00 38.61 665 A B C5 1 ATOM C C6 A C 3 14 -30.271 23.870 52.596 1.00 38.61 665 A B C6 1 ATOM N N6 A C 3 14 -31.547 24.042 52.251 1.00 38.61 665 A B N6 1 ATOM N N1 A C 3 14 -29.398 23.441 51.657 1.00 38.61 665 A B N1 1 ATOM C C2 A C 3 14 -28.115 23.286 52.000 1.00 38.61 665 A B C2 1 ATOM N N3 A C 3 14 -27.527 23.494 53.176 1.00 38.61 665 A B N3 1 ATOM C C4 A C 3 14 -28.421 23.908 54.090 1.00 38.61 665 A B C4 1 ATOM P P G C 3 15 -25.122 28.406 57.721 1.00 43.20 666 G B P 1 ATOM O OP1 G C 3 15 -24.623 28.828 59.052 1.00 49.00 666 G B O1P 1 ATOM O OP2 G C 3 15 -26.471 28.821 57.278 1.00 49.00 666 G B O2P 1 ATOM O O5' G C 3 15 -24.067 28.891 56.631 1.00 43.20 666 G B O5* 1 ATOM C C5' G C 3 15 -24.432 29.004 55.254 1.00 43.20 666 G B C5* 1 ATOM C C4' G C 3 15 -23.415 29.838 54.510 1.00 43.20 666 G B C4* 1 ATOM O O4' G C 3 15 -23.226 31.088 55.222 1.00 43.20 666 G B O4* 1 ATOM C C3' G C 3 15 -22.008 29.283 54.403 1.00 43.20 666 G B C3* 1 ATOM O O3' G C 3 15 -21.869 28.334 53.365 1.00 43.20 666 G B O3* 1 ATOM C C2' G C 3 15 -21.186 30.542 54.170 1.00 43.20 666 G B C2* 1 ATOM O O2' G C 3 15 -21.288 31.047 52.855 1.00 43.20 666 G B O2* 1 ATOM C C1' G C 3 15 -21.882 31.525 55.101 1.00 43.20 666 G B C1* 1 ATOM N N9 G C 3 15 -21.268 31.492 56.425 1.00 49.00 666 G B N9 1 ATOM C C8 G C 3 15 -21.883 31.194 57.614 1.00 49.00 666 G B C8 1 ATOM N N7 G C 3 15 -21.060 31.170 58.623 1.00 49.00 666 G B N7 1 ATOM C C5 G C 3 15 -19.831 31.485 58.071 1.00 49.00 666 G B C5 1 ATOM C C6 G C 3 15 -18.568 31.590 58.675 1.00 49.00 666 G B C6 1 ATOM O O6 G C 3 15 -18.266 31.381 59.859 1.00 49.00 666 G B O6 1 ATOM N N1 G C 3 15 -17.590 31.959 57.756 1.00 49.00 666 G B N1 1 ATOM C C2 G C 3 15 -17.803 32.171 56.417 1.00 49.00 666 G B C2 1 ATOM N N2 G C 3 15 -16.735 32.521 55.686 1.00 49.00 666 G B N2 1 ATOM N N3 G C 3 15 -18.981 32.050 55.838 1.00 49.00 666 G B N3 1 ATOM C C4 G C 3 15 -19.944 31.711 56.721 1.00 49.00 666 G B C4 1 ATOM P P G C 3 16 -20.969 27.025 53.616 1.00 47.59 667 G B P 1 ATOM O OP1 G C 3 16 -21.279 26.084 52.508 1.00 40.75 667 G B O1P 1 ATOM O OP2 G C 3 16 -21.146 26.575 55.021 1.00 40.75 667 G B O2P 1 ATOM O O5' G C 3 16 -19.483 27.555 53.431 1.00 47.59 667 G B O5* 1 ATOM C C5' G C 3 16 -19.096 28.188 52.208 1.00 47.59 667 G B C5* 1 ATOM C C4' G C 3 16 -17.705 28.742 52.324 1.00 47.59 667 G B C4* 1 ATOM O O4' G C 3 16 -17.687 29.760 53.352 1.00 47.59 667 G B O4* 1 ATOM C C3' G C 3 16 -16.628 27.763 52.758 1.00 47.59 667 G B C3* 1 ATOM O O3' G C 3 16 -16.116 26.999 51.686 1.00 47.59 667 G B O3* 1 ATOM C C2' G C 3 16 -15.579 28.686 53.348 1.00 47.59 667 G B C2* 1 ATOM O O2' G C 3 16 -14.829 29.316 52.326 1.00 47.59 667 G B O2* 1 ATOM C C1' G C 3 16 -16.463 29.710 54.054 1.00 47.59 667 G B C1* 1 ATOM N N9 G C 3 16 -16.756 29.305 55.424 1.00 40.75 667 G B N9 1 ATOM C C8 G C 3 16 -17.967 28.914 55.943 1.00 40.75 667 G B C8 1 ATOM N N7 G C 3 16 -17.908 28.623 57.212 1.00 40.75 667 G B N7 1 ATOM C C5 G C 3 16 -16.578 28.826 57.549 1.00 40.75 667 G B C5 1 ATOM C C6 G C 3 16 -15.909 28.674 58.788 1.00 40.75 667 G B C6 1 ATOM O O6 G C 3 16 -16.372 28.309 59.873 1.00 40.75 667 G B O6 1 ATOM N N1 G C 3 16 -14.560 28.989 58.681 1.00 40.75 667 G B N1 1 ATOM C C2 G C 3 16 -13.933 29.395 57.529 1.00 40.75 667 G B C2 1 ATOM N N2 G C 3 16 -12.617 29.662 57.617 1.00 40.75 667 G B N2 1 ATOM N N3 G C 3 16 -14.544 29.535 56.371 1.00 40.75 667 G B N3 1 ATOM C C4 G C 3 16 -15.856 29.241 56.454 1.00 40.75 667 G B C4 1 ATOM P P G C 3 17 -15.620 25.500 51.963 1.00 46.10 668 G B P 1 ATOM O OP1 G C 3 17 -15.339 24.913 50.622 1.00 44.35 668 G B O1P 1 ATOM O OP2 G C 3 17 -16.616 24.857 52.861 1.00 44.35 668 G B O2P 1 ATOM O O5' G C 3 17 -14.246 25.700 52.748 1.00 46.10 668 G B O5* 1 ATOM C C5' G C 3 17 -13.118 26.283 52.077 1.00 46.10 668 G B C5* 1 ATOM C C4' G C 3 17 -11.957 26.451 53.023 1.00 46.10 668 G B C4* 1 ATOM O O4' G C 3 17 -12.325 27.363 54.088 1.00 46.10 668 G B O4* 1 ATOM C C3' G C 3 17 -11.470 25.208 53.749 1.00 46.10 668 G B C3* 1 ATOM O O3' G C 3 17 -10.594 24.404 52.958 1.00 46.10 668 G B O3* 1 ATOM C C2' G C 3 17 -10.765 25.812 54.954 1.00 46.10 668 G B C2* 1 ATOM O O2' G C 3 17 -9.501 26.334 54.600 1.00 46.10 668 G B O2* 1 ATOM C C1' G C 3 17 -11.686 26.976 55.292 1.00 46.10 668 G B C1* 1 ATOM N N9 G C 3 17 -12.716 26.547 56.226 1.00 44.35 668 G B N9 1 ATOM C C8 G C 3 17 -14.039 26.316 55.937 1.00 44.35 668 G B C8 1 ATOM N N7 G C 3 17 -14.727 25.924 56.974 1.00 44.35 668 G B N7 1 ATOM C C5 G C 3 17 -13.805 25.896 58.008 1.00 44.35 668 G B C5 1 ATOM C C6 G C 3 17 -13.973 25.559 59.368 1.00 44.35 668 G B C6 1 ATOM O O6 G C 3 17 -15.005 25.198 59.947 1.00 44.35 668 G B O6 1 ATOM N N1 G C 3 17 -12.784 25.669 60.073 1.00 44.35 668 G B N1 1 ATOM C C2 G C 3 17 -11.589 26.054 59.536 1.00 44.35 668 G B C2 1 ATOM N N2 G C 3 17 -10.552 26.098 60.375 1.00 44.35 668 G B N2 1 ATOM N N3 G C 3 17 -11.418 26.372 58.265 1.00 44.35 668 G B N3 1 ATOM C C4 G C 3 17 -12.561 26.276 57.565 1.00 44.35 668 G B C4 1 ATOM P P U C 3 18 -10.622 22.799 53.127 1.00 67.26 669 U B P 1 ATOM O OP1 U C 3 18 -9.888 22.226 51.958 1.00 46.64 669 U B O1P 1 ATOM O OP2 U C 3 18 -12.033 22.395 53.384 1.00 46.64 669 U B O2P 1 ATOM O O5' U C 3 18 -9.816 22.521 54.480 1.00 67.26 669 U B O5* 1 ATOM C C5' U C 3 18 -8.440 22.932 54.636 1.00 67.26 669 U B C5* 1 ATOM C C4' U C 3 18 -7.938 22.624 56.039 1.00 67.26 669 U B C4* 1 ATOM O O4' U C 3 18 -8.559 23.504 57.012 1.00 67.26 669 U B O4* 1 ATOM C C3' U C 3 18 -8.203 21.225 56.577 1.00 67.26 669 U B C3* 1 ATOM O O3' U C 3 18 -7.265 20.261 56.115 1.00 67.26 669 U B O3* 1 ATOM C C2' U C 3 18 -8.112 21.421 58.084 1.00 67.26 669 U B C2* 1 ATOM O O2' U C 3 18 -6.787 21.392 58.578 1.00 67.26 669 U B O2* 1 ATOM C C1' U C 3 18 -8.694 22.823 58.250 1.00 67.26 669 U B C1* 1 ATOM N N1 U C 3 18 -10.117 22.745 58.599 1.00 46.64 669 U B N1 1 ATOM C C2 U C 3 18 -10.455 22.604 59.945 1.00 46.64 669 U B C2 1 ATOM O O2 U C 3 18 -9.631 22.572 60.845 1.00 46.64 669 U B O2 1 ATOM N N3 U C 3 18 -11.802 22.496 60.197 1.00 46.64 669 U B N3 1 ATOM C C4 U C 3 18 -12.825 22.516 59.266 1.00 46.64 669 U B C4 1 ATOM O O4 U C 3 18 -13.988 22.408 59.646 1.00 46.64 669 U B O4 1 ATOM C C5 U C 3 18 -12.396 22.677 57.904 1.00 46.64 669 U B C5 1 ATOM C C6 U C 3 18 -11.091 22.787 57.626 1.00 46.64 669 U B C6 1 ATOM P P G C 3 19 -7.698 18.718 56.022 1.00 59.91 670 G B P 1 ATOM O OP1 G C 3 19 -6.582 18.032 55.332 1.00 52.27 670 G B O1P 1 ATOM O OP2 G C 3 19 -9.062 18.640 55.460 1.00 52.27 670 G B O2P 1 ATOM O O5' G C 3 19 -7.765 18.239 57.544 1.00 59.91 670 G B O5* 1 ATOM C C5' G C 3 19 -6.564 18.143 58.331 1.00 59.91 670 G B C5* 1 ATOM C C4' G C 3 19 -6.884 18.027 59.806 1.00 59.91 670 G B C4* 1 ATOM O O4' G C 3 19 -7.722 19.146 60.205 1.00 59.91 670 G B O4* 1 ATOM C C3' G C 3 19 -7.672 16.814 60.284 1.00 59.91 670 G B C3* 1 ATOM O O3' G C 3 19 -6.922 15.619 60.452 1.00 59.91 670 G B O3* 1 ATOM C C2' G C 3 19 -8.228 17.293 61.616 1.00 59.91 670 G B C2* 1 ATOM O O2' G C 3 19 -7.307 17.178 62.687 1.00 59.91 670 G B O2* 1 ATOM C C1' G C 3 19 -8.534 18.758 61.305 1.00 59.91 670 G B C1* 1 ATOM N N9 G C 3 19 -9.945 18.889 60.952 1.00 52.27 670 G B N9 1 ATOM C C8 G C 3 19 -10.511 19.050 59.708 1.00 52.27 670 G B C8 1 ATOM N N7 G C 3 19 -11.817 19.065 59.741 1.00 52.27 670 G B N7 1 ATOM C C5 G C 3 19 -12.131 18.920 61.087 1.00 52.27 670 G B C5 1 ATOM C C6 G C 3 19 -13.398 18.849 61.747 1.00 52.27 670 G B C6 1 ATOM O O6 G C 3 19 -14.531 18.886 61.255 1.00 52.27 670 G B O6 1 ATOM N N1 G C 3 19 -13.250 18.708 63.125 1.00 52.27 670 G B N1 1 ATOM C C2 G C 3 19 -12.045 18.629 63.788 1.00 52.27 670 G B C2 1 ATOM N N2 G C 3 19 -12.108 18.498 65.135 1.00 52.27 670 G B N2 1 ATOM N N3 G C 3 19 -10.866 18.678 63.184 1.00 52.27 670 G B N3 1 ATOM C C4 G C 3 19 -10.985 18.826 61.846 1.00 52.27 670 G B C4 1 ATOM P P G C 3 20 -7.629 14.203 60.145 1.00 69.03 671 G B P 1 ATOM O OP1 G C 3 20 -6.565 13.176 60.261 1.00 60.55 671 G B O1P 1 ATOM O OP2 G C 3 20 -8.386 14.331 58.871 1.00 60.55 671 G B O2P 1 ATOM O O5' G C 3 20 -8.682 14.004 61.329 1.00 69.03 671 G B O5* 1 ATOM C C5' G C 3 20 -8.216 13.722 62.657 1.00 69.03 671 G B C5* 1 ATOM C C4' G C 3 20 -9.272 14.037 63.689 1.00 69.03 671 G B C4* 1 ATOM O O4' G C 3 20 -9.990 15.236 63.305 1.00 69.03 671 G B O4* 1 ATOM C C3' G C 3 20 -10.376 13.022 63.930 1.00 69.03 671 G B C3* 1 ATOM O O3' G C 3 20 -9.971 11.969 64.790 1.00 69.03 671 G B O3* 1 ATOM C C2' G C 3 20 -11.452 13.870 64.595 1.00 69.03 671 G B C2* 1 ATOM O O2' G C 3 20 -11.206 14.083 65.972 1.00 69.03 671 G B O2* 1 ATOM C C1' G C 3 20 -11.300 15.193 63.850 1.00 69.03 671 G B C1* 1 ATOM N N9 G C 3 20 -12.277 15.320 62.775 1.00 60.55 671 G B N9 1 ATOM C C8 G C 3 20 -12.046 15.403 61.424 1.00 60.55 671 G B C8 1 ATOM N N7 G C 3 20 -13.141 15.528 60.725 1.00 60.55 671 G B N7 1 ATOM C C5 G C 3 20 -14.160 15.529 61.672 1.00 60.55 671 G B C5 1 ATOM C C6 G C 3 20 -15.575 15.655 61.518 1.00 60.55 671 G B C6 1 ATOM O O6 G C 3 20 -16.230 15.812 60.479 1.00 60.55 671 G B O6 1 ATOM N N1 G C 3 20 -16.230 15.588 62.743 1.00 60.55 671 G B N1 1 ATOM C C2 G C 3 20 -15.613 15.433 63.961 1.00 60.55 671 G B C2 1 ATOM N N2 G C 3 20 -16.417 15.379 65.024 1.00 60.55 671 G B N2 1 ATOM N N3 G C 3 20 -14.302 15.333 64.122 1.00 60.55 671 G B N3 1 ATOM C C4 G C 3 20 -13.643 15.388 62.942 1.00 60.55 671 G B C4 1 ATOM P P U C 3 21 -10.325 10.450 64.403 1.00 58.69 672 U B P 1 ATOM O OP1 U C 3 21 -9.555 9.595 65.341 1.00 50.51 672 U B O1P 1 ATOM O OP2 U C 3 21 -10.135 10.292 62.932 1.00 50.51 672 U B O2P 1 ATOM O O5' U C 3 21 -11.872 10.297 64.738 1.00 58.69 672 U B O5* 1 ATOM C C5' U C 3 21 -12.327 10.442 66.076 1.00 58.69 672 U B C5* 1 ATOM C C4' U C 3 21 -13.753 10.903 66.091 1.00 58.69 672 U B C4* 1 ATOM O O4' U C 3 21 -13.902 12.014 65.177 1.00 58.69 672 U B O4* 1 ATOM C C3' U C 3 21 -14.787 9.904 65.617 1.00 58.69 672 U B C3* 1 ATOM O O3' U C 3 21 -15.160 9.051 66.678 1.00 58.69 672 U B O3* 1 ATOM C C2' U C 3 21 -15.950 10.794 65.182 1.00 58.69 672 U B C2* 1 ATOM O O2' U C 3 21 -16.824 11.170 66.230 1.00 58.69 672 U B O2* 1 ATOM C C1' U C 3 21 -15.226 12.041 64.677 1.00 58.69 672 U B C1* 1 ATOM N N1 U C 3 21 -15.190 12.144 63.212 1.00 50.51 672 U B N1 1 ATOM C C2 U C 3 21 -16.389 12.372 62.566 1.00 50.51 672 U B C2 1 ATOM O O2 U C 3 21 -17.445 12.503 63.160 1.00 50.51 672 U B O2 1 ATOM N N3 U C 3 21 -16.301 12.449 61.199 1.00 50.51 672 U B N3 1 ATOM C C4 U C 3 21 -15.155 12.339 60.431 1.00 50.51 672 U B C4 1 ATOM O O4 U C 3 21 -15.231 12.457 59.204 1.00 50.51 672 U B O4 1 ATOM C C5 U C 3 21 -13.956 12.113 61.176 1.00 50.51 672 U B C5 1 ATOM C C6 U C 3 21 -14.012 12.022 62.506 1.00 50.51 672 U B C6 1 ATOM P P G C 3 22 -15.791 7.617 66.351 1.00 78.00 673 G B P 1 ATOM O OP1 G C 3 22 -15.649 6.804 67.592 1.00 48.83 673 G B O1P 1 ATOM O OP2 G C 3 22 -15.201 7.133 65.057 1.00 48.83 673 G B O2P 1 ATOM O O5' G C 3 22 -17.340 7.916 66.160 1.00 78.00 673 G B O5* 1 ATOM C C5' G C 3 22 -18.157 8.204 67.299 1.00 78.00 673 G B C5* 1 ATOM C C4' G C 3 22 -19.602 8.250 66.899 1.00 78.00 673 G B C4* 1 ATOM O O4' G C 3 22 -19.827 9.387 66.037 1.00 78.00 673 G B O4* 1 ATOM C C3' G C 3 22 -20.105 7.051 66.120 1.00 78.00 673 G B C3* 1 ATOM O O3' G C 3 22 -20.509 6.039 67.034 1.00 78.00 673 G B O3* 1 ATOM C C2' G C 3 22 -21.284 7.636 65.349 1.00 78.00 673 G B C2* 1 ATOM O O2' G C 3 22 -22.452 7.713 66.129 1.00 78.00 673 G B O2* 1 ATOM C C1' G C 3 22 -20.809 9.066 65.076 1.00 78.00 673 G B C1* 1 ATOM N N9 G C 3 22 -20.225 9.252 63.756 1.00 48.83 673 G B N9 1 ATOM C C8 G C 3 22 -18.905 9.125 63.406 1.00 48.83 673 G B C8 1 ATOM N N7 G C 3 22 -18.682 9.370 62.146 1.00 48.83 673 G B N7 1 ATOM C C5 G C 3 22 -19.930 9.675 61.634 1.00 48.83 673 G B C5 1 ATOM C C6 G C 3 22 -20.311 10.036 60.325 1.00 48.83 673 G B C6 1 ATOM O O6 G C 3 22 -19.600 10.150 59.326 1.00 48.83 673 G B O6 1 ATOM N N1 G C 3 22 -21.681 10.276 60.238 1.00 48.83 673 G B N1 1 ATOM C C2 G C 3 22 -22.570 10.173 61.284 1.00 48.83 673 G B C2 1 ATOM N N2 G C 3 22 -23.856 10.449 61.009 1.00 48.83 673 G B N2 1 ATOM N N3 G C 3 22 -22.221 9.829 62.514 1.00 48.83 673 G B N3 1 ATOM C C4 G C 3 22 -20.894 9.601 62.614 1.00 48.83 673 G B C4 1 ATOM P P G C 3 23 -20.363 4.484 66.644 1.00 57.81 674 G B P 1 ATOM O OP1 G C 3 23 -20.455 3.757 67.940 1.00 39.64 674 G B O1P 1 ATOM O OP2 G C 3 23 -19.180 4.266 65.758 1.00 39.64 674 G B O2P 1 ATOM O O5' G C 3 23 -21.699 4.178 65.836 1.00 57.81 674 G B O5* 1 ATOM C C5' G C 3 23 -22.961 4.222 66.513 1.00 57.81 674 G B C5* 1 ATOM C C4' G C 3 23 -24.064 4.610 65.565 1.00 57.81 674 G B C4* 1 ATOM O O4' G C 3 23 -23.759 5.881 64.939 1.00 57.81 674 G B O4* 1 ATOM C C3' G C 3 23 -24.290 3.676 64.400 1.00 57.81 674 G B C3* 1 ATOM O O3' G C 3 23 -25.082 2.570 64.782 1.00 57.81 674 G B O3* 1 ATOM C C2' G C 3 23 -24.996 4.575 63.394 1.00 57.81 674 G B C2* 1 ATOM O O2' G C 3 23 -26.370 4.727 63.691 1.00 57.81 674 G B O2* 1 ATOM C C1' G C 3 23 -24.295 5.909 63.629 1.00 57.81 674 G B C1* 1 ATOM N N9 G C 3 23 -23.210 6.118 62.678 1.00 39.64 674 G B N9 1 ATOM C C8 G C 3 23 -21.882 5.818 62.859 1.00 39.64 674 G B C8 1 ATOM N N7 G C 3 23 -21.153 6.053 61.801 1.00 39.64 674 G B N7 1 ATOM C C5 G C 3 23 -22.054 6.546 60.867 1.00 39.64 674 G B C5 1 ATOM C C6 G C 3 23 -21.854 6.940 59.526 1.00 39.64 674 G B C6 1 ATOM O O6 G C 3 23 -20.815 6.914 58.862 1.00 39.64 674 G B O6 1 ATOM N N1 G C 3 23 -23.028 7.386 58.948 1.00 39.64 674 G B N1 1 ATOM C C2 G C 3 23 -24.240 7.437 59.567 1.00 39.64 674 G B C2 1 ATOM N N2 G C 3 23 -25.246 7.910 58.823 1.00 39.64 674 G B N2 1 ATOM N N3 G C 3 23 -24.454 7.058 60.814 1.00 39.64 674 G B N3 1 ATOM C C4 G C 3 23 -23.321 6.621 61.401 1.00 39.64 674 G B C4 1 ATOM P P A C 3 24 -25.113 1.263 63.844 1.00 58.01 675 A B P 1 ATOM O OP1 A C 3 24 -25.799 0.198 64.637 1.00 45.80 675 A B O1P 1 ATOM O OP2 A C 3 24 -23.747 1.012 63.277 1.00 45.80 675 A B O2P 1 ATOM O O5' A C 3 24 -26.052 1.682 62.624 1.00 58.01 675 A B O5* 1 ATOM C C5' A C 3 24 -27.429 2.016 62.839 1.00 58.01 675 A B C5* 1 ATOM C C4' A C 3 24 -28.078 2.414 61.540 1.00 58.01 675 A B C4* 1 ATOM O O4' A C 3 24 -27.565 3.696 61.088 1.00 58.01 675 A B O4* 1 ATOM C C3' A C 3 24 -27.845 1.494 60.357 1.00 58.01 675 A B C3* 1 ATOM O O3' A C 3 24 -28.674 0.354 60.345 1.00 58.01 675 A B O3* 1 ATOM C C2' A C 3 24 -28.155 2.399 59.181 1.00 58.01 675 A B C2* 1 ATOM O O2' A C 3 24 -29.551 2.475 58.975 1.00 58.01 675 A B O2* 1 ATOM C C1' A C 3 24 -27.603 3.742 59.669 1.00 58.01 675 A B C1* 1 ATOM N N9 A C 3 24 -26.252 3.988 59.159 1.00 45.80 675 A B N9 1 ATOM C C8 A C 3 24 -25.057 3.791 59.800 1.00 45.80 675 A B C8 1 ATOM N N7 A C 3 24 -24.008 4.067 59.063 1.00 45.80 675 A B N7 1 ATOM C C5 A C 3 24 -24.545 4.479 57.854 1.00 45.80 675 A B C5 1 ATOM C C6 A C 3 24 -23.951 4.908 56.649 1.00 45.80 675 A B C6 1 ATOM N N6 A C 3 24 -22.631 4.959 56.448 1.00 45.80 675 A B N6 1 ATOM N N1 A C 3 24 -24.773 5.278 55.642 1.00 45.80 675 A B N1 1 ATOM C C2 A C 3 24 -26.098 5.199 55.834 1.00 45.80 675 A B C2 1 ATOM N N3 A C 3 24 -26.773 4.797 56.909 1.00 45.80 675 A B N3 1 ATOM C C4 A C 3 24 -25.927 4.450 57.899 1.00 45.80 675 A B C4 1 ATOM P P A C 3 25 -28.143 -0.988 59.633 1.00 46.82 676 A B P 1 ATOM O OP1 A C 3 25 -29.157 -2.064 59.831 1.00 47.52 676 A B O1P 1 ATOM O OP2 A C 3 25 -26.743 -1.204 60.078 1.00 47.52 676 A B O2P 1 ATOM O O5' A C 3 25 -28.081 -0.612 58.085 1.00 46.82 676 A B O5* 1 ATOM C C5' A C 3 25 -29.287 -0.368 57.341 1.00 46.82 676 A B C5* 1 ATOM C C4' A C 3 25 -28.955 0.089 55.943 1.00 46.82 676 A B C4* 1 ATOM O O4' A C 3 25 -28.191 1.318 56.008 1.00 46.82 676 A B O4* 1 ATOM C C3' A C 3 25 -28.081 -0.843 55.125 1.00 46.82 676 A B C3* 1 ATOM O O3' A C 3 25 -28.826 -1.881 54.513 1.00 46.82 676 A B O3* 1 ATOM C C2' A C 3 25 -27.458 0.097 54.109 1.00 46.82 676 A B C2* 1 ATOM O O2' A C 3 25 -28.339 0.376 53.043 1.00 46.82 676 A B O2* 1 ATOM C C1' A C 3 25 -27.257 1.354 54.948 1.00 46.82 676 A B C1* 1 ATOM N N9 A C 3 25 -25.918 1.403 55.528 1.00 47.52 676 A B N9 1 ATOM C C8 A C 3 25 -25.518 1.016 56.782 1.00 47.52 676 A B C8 1 ATOM N N7 A C 3 25 -24.232 1.152 56.989 1.00 47.52 676 A B N7 1 ATOM C C5 A C 3 25 -23.756 1.665 55.791 1.00 47.52 676 A B C5 1 ATOM C C6 A C 3 25 -22.470 2.014 55.364 1.00 47.52 676 A B C6 1 ATOM N N6 A C 3 25 -21.375 1.873 56.117 1.00 47.52 676 A B N6 1 ATOM N N1 A C 3 25 -22.339 2.513 54.115 1.00 47.52 676 A B N1 1 ATOM C C2 A C 3 25 -23.430 2.636 53.358 1.00 47.52 676 A B C2 1 ATOM N N3 A C 3 25 -24.687 2.328 53.645 1.00 47.52 676 A B N3 1 ATOM C C4 A C 3 25 -24.782 1.841 54.891 1.00 47.52 676 A B C4 1 ATOM P P U C 3 26 -28.070 -3.226 54.076 1.00 54.10 677 U B P 1 ATOM O OP1 U C 3 26 -29.095 -4.182 53.617 1.00 46.26 677 U B O1P 1 ATOM O OP2 U C 3 26 -27.145 -3.617 55.163 1.00 46.26 677 U B O2P 1 ATOM O O5' U C 3 26 -27.215 -2.768 52.814 1.00 54.10 677 U B O5* 1 ATOM C C5' U C 3 26 -27.876 -2.336 51.621 1.00 54.10 677 U B C5* 1 ATOM C C4' U C 3 26 -26.878 -1.987 50.551 1.00 54.10 677 U B C4* 1 ATOM O O4' U C 3 26 -26.113 -0.831 50.958 1.00 54.10 677 U B O4* 1 ATOM C C3' U C 3 26 -25.825 -3.029 50.220 1.00 54.10 677 U B C3* 1 ATOM O O3' U C 3 26 -26.303 -4.049 49.353 1.00 54.10 677 U B O3* 1 ATOM C C2' U C 3 26 -24.733 -2.184 49.580 1.00 54.10 677 U B C2* 1 ATOM O O2' U C 3 26 -25.019 -1.839 48.238 1.00 54.10 677 U B O2* 1 ATOM C C1' U C 3 26 -24.806 -0.914 50.418 1.00 54.10 677 U B C1* 1 ATOM N N1 U C 3 26 -23.827 -0.911 51.514 1.00 46.26 677 U B N1 1 ATOM C C2 U C 3 26 -22.533 -0.581 51.194 1.00 46.26 677 U B C2 1 ATOM O O2 U C 3 26 -22.181 -0.333 50.069 1.00 46.26 677 U B O2 1 ATOM N N3 U C 3 26 -21.658 -0.559 52.241 1.00 46.26 677 U B N3 1 ATOM C C4 U C 3 26 -21.938 -0.840 53.558 1.00 46.26 677 U B C4 1 ATOM O O4 U C 3 26 -21.031 -0.773 54.394 1.00 46.26 677 U B O4 1 ATOM C C5 U C 3 26 -23.303 -1.193 53.814 1.00 46.26 677 U B C5 1 ATOM C C6 U C 3 26 -24.178 -1.215 52.809 1.00 46.26 677 U B C6 1 ATOM P P U C 3 27 -25.719 -5.542 49.495 1.00 54.27 678 U B P 1 ATOM O OP1 U C 3 27 -26.474 -6.376 48.538 1.00 35.18 678 U B O1P 1 ATOM O OP2 U C 3 27 -25.734 -5.894 50.948 1.00 35.18 678 U B O2P 1 ATOM O O5' U C 3 27 -24.207 -5.411 48.990 1.00 54.27 678 U B O5* 1 ATOM C C5' U C 3 27 -23.927 -5.046 47.631 1.00 54.27 678 U B C5* 1 ATOM C C4' U C 3 27 -22.441 -4.867 47.409 1.00 54.27 678 U B C4* 1 ATOM O O4' U C 3 27 -21.957 -3.717 48.148 1.00 54.27 678 U B O4* 1 ATOM C C3' U C 3 27 -21.535 -5.997 47.862 1.00 54.27 678 U B C3* 1 ATOM O O3' U C 3 27 -21.458 -7.082 46.957 1.00 54.27 678 U B O3* 1 ATOM C C2' U C 3 27 -20.193 -5.301 48.023 1.00 54.27 678 U B C2* 1 ATOM O O2' U C 3 27 -19.512 -5.103 46.798 1.00 54.27 678 U B O2* 1 ATOM C C1' U C 3 27 -20.630 -3.960 48.597 1.00 54.27 678 U B C1* 1 ATOM N N1 U C 3 27 -20.639 -4.013 50.067 1.00 35.18 678 U B N1 1 ATOM C C2 U C 3 27 -19.432 -3.844 50.741 1.00 35.18 678 U B C2 1 ATOM O O2 U C 3 27 -18.347 -3.736 50.170 1.00 35.18 678 U B O2 1 ATOM N N3 U C 3 27 -19.540 -3.827 52.113 1.00 35.18 678 U B N3 1 ATOM C C4 U C 3 27 -20.695 -3.980 52.856 1.00 35.18 678 U B C4 1 ATOM O O4 U C 3 27 -20.658 -3.808 54.074 1.00 35.18 678 U B O4 1 ATOM C C5 U C 3 27 -21.881 -4.204 52.085 1.00 35.18 678 U B C5 1 ATOM C C6 U C 3 27 -21.815 -4.208 50.757 1.00 35.18 678 U B C6 1 ATOM P P C C 3 28 -21.353 -8.570 47.543 1.00 58.70 679 C B P 1 ATOM O OP1 C C 3 28 -21.642 -9.505 46.431 1.00 29.59 679 C B O1P 1 ATOM O OP2 C C 3 28 -22.194 -8.604 48.776 1.00 29.59 679 C B O2P 1 ATOM O O5' C C 3 28 -19.827 -8.705 47.964 1.00 58.70 679 C B O5* 1 ATOM C C5' C C 3 28 -18.785 -8.458 47.012 1.00 58.70 679 C B C5* 1 ATOM C C4' C C 3 28 -17.472 -8.247 47.721 1.00 58.70 679 C B C4* 1 ATOM O O4' C C 3 28 -17.584 -7.084 48.575 1.00 58.70 679 C B O4* 1 ATOM C C3' C C 3 28 -17.030 -9.356 48.664 1.00 58.70 679 C B C3* 1 ATOM O O3' C C 3 28 -16.409 -10.442 47.987 1.00 58.70 679 C B O3* 1 ATOM C C2' C C 3 28 -16.109 -8.625 49.633 1.00 58.70 679 C B C2* 1 ATOM O O2' C C 3 28 -14.786 -8.423 49.178 1.00 58.70 679 C B O2* 1 ATOM C C1' C C 3 28 -16.800 -7.269 49.739 1.00 58.70 679 C B C1* 1 ATOM N N1 C C 3 28 -17.669 -7.195 50.921 1.00 29.59 679 C B N1 1 ATOM C C2 C C 3 28 -17.101 -6.805 52.126 1.00 29.59 679 C B C2 1 ATOM O O2 C C 3 28 -15.884 -6.546 52.155 1.00 29.59 679 C B O2 1 ATOM N N3 C C 3 28 -17.873 -6.722 53.233 1.00 29.59 679 C B N3 1 ATOM C C4 C C 3 28 -19.165 -7.011 53.159 1.00 29.59 679 C B C4 1 ATOM N N4 C C 3 28 -19.897 -6.896 54.274 1.00 29.59 679 C B N4 1 ATOM C C5 C C 3 28 -19.774 -7.428 51.938 1.00 29.59 679 C B C5 1 ATOM C C6 C C 3 28 -18.995 -7.503 50.851 1.00 29.59 679 C B C6 1 ATOM P P C C 3 29 -16.643 -11.943 48.519 1.00 69.12 680 C B P 1 ATOM O OP1 C C 3 29 -16.113 -12.826 47.450 1.00 51.82 680 C B O1P 1 ATOM O OP2 C C 3 29 -18.047 -12.111 48.990 1.00 51.82 680 C B O2P 1 ATOM O O5' C C 3 29 -15.710 -12.025 49.808 1.00 69.12 680 C B O5* 1 ATOM C C5' C C 3 29 -14.297 -11.796 49.705 1.00 69.12 680 C B C5* 1 ATOM C C4' C C 3 29 -13.679 -11.696 51.077 1.00 69.12 680 C B C4* 1 ATOM O O4' C C 3 29 -14.141 -10.493 51.737 1.00 69.12 680 C B O4* 1 ATOM C C3' C C 3 29 -14.020 -12.797 52.063 1.00 69.12 680 C B C3* 1 ATOM O O3' C C 3 29 -13.263 -13.980 51.882 1.00 69.12 680 C B O3* 1 ATOM C C2' C C 3 29 -13.741 -12.138 53.405 1.00 69.12 680 C B C2* 1 ATOM O O2' C C 3 29 -12.371 -12.128 53.754 1.00 69.12 680 C B O2* 1 ATOM C C1' C C 3 29 -14.202 -10.709 53.136 1.00 69.12 680 C B C1* 1 ATOM N N1 C C 3 29 -15.584 -10.506 53.601 1.00 51.82 680 C B N1 1 ATOM C C2 C C 3 29 -15.809 -10.297 54.972 1.00 51.82 680 C B C2 1 ATOM O O2 C C 3 29 -14.839 -10.300 55.748 1.00 51.82 680 C B O2 1 ATOM N N3 C C 3 29 -17.073 -10.107 55.417 1.00 51.82 680 C B N3 1 ATOM C C4 C C 3 29 -18.090 -10.134 54.557 1.00 51.82 680 C B C4 1 ATOM N N4 C C 3 29 -19.317 -9.965 55.041 1.00 51.82 680 C B N4 1 ATOM C C5 C C 3 29 -17.894 -10.343 53.159 1.00 51.82 680 C B C5 1 ATOM C C6 C C 3 29 -16.637 -10.523 52.728 1.00 51.82 680 C B C6 1 ATOM P P C C 3 30 -13.880 -15.384 52.359 1.00 67.70 681 C B P 1 ATOM O OP1 C C 3 30 -12.940 -16.430 51.896 1.00 63.78 681 C B O1P 1 ATOM O OP2 C C 3 30 -15.301 -15.444 51.942 1.00 63.78 681 C B O2P 1 ATOM O O5' C C 3 30 -13.837 -15.299 53.950 1.00 67.70 681 C B O5* 1 ATOM C C5' C C 3 30 -12.584 -15.214 54.646 1.00 67.70 681 C B C5* 1 ATOM C C4' C C 3 30 -12.803 -15.225 56.137 1.00 67.70 681 C B C4* 1 ATOM O O4' C C 3 30 -13.394 -13.967 56.572 1.00 67.70 681 C B O4* 1 ATOM C C3' C C 3 30 -13.765 -16.275 56.658 1.00 67.70 681 C B C3* 1 ATOM O O3' C C 3 30 -13.203 -17.568 56.768 1.00 67.70 681 C B O3* 1 ATOM C C2' C C 3 30 -14.192 -15.683 57.997 1.00 67.70 681 C B C2* 1 ATOM O O2' C C 3 30 -13.227 -15.870 59.012 1.00 67.70 681 C B O2* 1 ATOM C C1' C C 3 30 -14.290 -14.197 57.652 1.00 67.70 681 C B C1* 1 ATOM N N1 C C 3 30 -15.668 -13.838 57.226 1.00 63.78 681 C B N1 1 ATOM C C2 C C 3 30 -16.626 -13.513 58.208 1.00 63.78 681 C B C2 1 ATOM O O2 C C 3 30 -16.283 -13.490 59.393 1.00 63.78 681 C B O2 1 ATOM N N3 C C 3 30 -17.898 -13.237 57.833 1.00 63.78 681 C B N3 1 ATOM C C4 C C 3 30 -18.236 -13.263 56.542 1.00 63.78 681 C B C4 1 ATOM N N4 C C 3 30 -19.506 -13.004 56.216 1.00 63.78 681 C B N4 1 ATOM C C5 C C 3 30 -17.282 -13.563 55.522 1.00 63.78 681 C B C5 1 ATOM C C6 C C 3 30 -16.024 -13.841 55.904 1.00 63.78 681 C B C6 1 ATOM P P G C 3 31 -14.158 -18.860 56.613 1.00 82.45 682 G B P 1 ATOM O OP1 G C 3 31 -13.264 -20.050 56.633 1.00 57.95 682 G B O1P 1 ATOM O OP2 G C 3 31 -15.076 -18.665 55.466 1.00 57.95 682 G B O2P 1 ATOM O O5' G C 3 31 -15.028 -18.847 57.949 1.00 82.45 682 G B O5* 1 ATOM C C5' G C 3 31 -14.374 -18.909 59.219 1.00 82.45 682 G B C5* 1 ATOM C C4' G C 3 31 -15.363 -18.808 60.350 1.00 82.45 682 G B C4* 1 ATOM O O4' G C 3 31 -15.837 -17.448 60.504 1.00 82.45 682 G B O4* 1 ATOM C C3' G C 3 31 -16.637 -19.630 60.270 1.00 82.45 682 G B C3* 1 ATOM O O3' G C 3 31 -16.461 -20.997 60.581 1.00 82.45 682 G B O3* 1 ATOM C C2' G C 3 31 -17.515 -18.931 61.296 1.00 82.45 682 G B C2* 1 ATOM O O2' G C 3 31 -17.220 -19.313 62.627 1.00 82.45 682 G B O2* 1 ATOM C C1' G C 3 31 -17.135 -17.467 61.074 1.00 82.45 682 G B C1* 1 ATOM N N9 G C 3 31 -18.089 -16.873 60.138 1.00 57.95 682 G B N9 1 ATOM C C8 G C 3 31 -17.954 -16.689 58.782 1.00 57.95 682 G B C8 1 ATOM N N7 G C 3 31 -19.029 -16.207 58.224 1.00 57.95 682 G B N7 1 ATOM C C5 G C 3 31 -19.920 -16.049 59.276 1.00 57.95 682 G B C5 1 ATOM C C6 G C 3 31 -21.259 -15.578 59.291 1.00 57.95 682 G B C6 1 ATOM O O6 G C 3 31 -21.953 -15.201 58.339 1.00 57.95 682 G B O6 1 ATOM N N1 G C 3 31 -21.789 -15.580 60.579 1.00 57.95 682 G B N1 1 ATOM C C2 G C 3 31 -21.121 -15.994 61.706 1.00 57.95 682 G B C2 1 ATOM N N2 G C 3 31 -21.796 -15.938 62.855 1.00 57.95 682 G B N2 1 ATOM N N3 G C 3 31 -19.882 -16.436 61.705 1.00 57.95 682 G B N3 1 ATOM C C4 G C 3 31 -19.345 -16.437 60.465 1.00 57.95 682 G B C4 1 ATOM P P G C 3 32 -17.455 -22.088 59.934 1.00 65.83 683 G B P 1 ATOM O OP1 G C 3 32 -16.840 -23.413 60.215 1.00 60.50 683 G B O1P 1 ATOM O OP2 G C 3 32 -17.760 -21.707 58.525 1.00 60.50 683 G B O2P 1 ATOM O O5' G C 3 32 -18.792 -21.950 60.794 1.00 65.83 683 G B O5* 1 ATOM C C5' G C 3 32 -18.741 -21.963 62.223 1.00 65.83 683 G B C5* 1 ATOM C C4' G C 3 32 -20.025 -21.431 62.808 1.00 65.83 683 G B C4* 1 ATOM O O4' G C 3 32 -20.199 -20.030 62.467 1.00 65.83 683 G B O4* 1 ATOM C C3' G C 3 32 -21.315 -22.080 62.345 1.00 65.83 683 G B C3* 1 ATOM O O3' G C 3 32 -21.569 -23.312 62.990 1.00 65.83 683 G B O3* 1 ATOM C C2' G C 3 32 -22.352 -21.015 62.681 1.00 65.83 683 G B C2* 1 ATOM O O2' G C 3 32 -22.721 -20.998 64.047 1.00 65.83 683 G B O2* 1 ATOM C C1' G C 3 32 -21.584 -19.735 62.354 1.00 65.83 683 G B C1* 1 ATOM N N9 G C 3 32 -21.870 -19.284 60.991 1.00 60.50 683 G B N9 1 ATOM C C8 G C 3 32 -21.047 -19.341 59.890 1.00 60.50 683 G B C8 1 ATOM N N7 G C 3 32 -21.602 -18.860 58.811 1.00 60.50 683 G B N7 1 ATOM C C5 G C 3 32 -22.869 -18.459 59.223 1.00 60.50 683 G B C5 1 ATOM C C6 G C 3 32 -23.934 -17.850 58.494 1.00 60.50 683 G B C6 1 ATOM O O6 G C 3 32 -23.967 -17.529 57.296 1.00 60.50 683 G B O6 1 ATOM N N1 G C 3 32 -25.037 -17.612 59.306 1.00 60.50 683 G B N1 1 ATOM C C2 G C 3 32 -25.115 -17.910 60.641 1.00 60.50 683 G B C2 1 ATOM N N2 G C 3 32 -26.264 -17.603 61.256 1.00 60.50 683 G B N2 1 ATOM N N3 G C 3 32 -24.139 -18.470 61.329 1.00 60.50 683 G B N3 1 ATOM C C4 G C 3 32 -23.052 -18.715 60.564 1.00 60.50 683 G B C4 1 ATOM P P A C 3 33 -21.938 -24.598 62.102 1.00 61.21 684 A B P 1 ATOM O OP1 A C 3 33 -21.628 -25.804 62.930 1.00 58.10 684 A B O1P 1 ATOM O OP2 A C 3 33 -21.296 -24.440 60.768 1.00 58.10 684 A B O2P 1 ATOM O O5' A C 3 33 -23.517 -24.506 61.901 1.00 61.21 684 A B O5* 1 ATOM C C5' A C 3 33 -24.407 -24.571 63.032 1.00 61.21 684 A B C5* 1 ATOM C C4' A C 3 33 -25.710 -23.876 62.725 1.00 61.21 684 A B C4* 1 ATOM O O4' A C 3 33 -25.438 -22.488 62.399 1.00 61.21 684 A B O4* 1 ATOM C C3' A C 3 33 -26.491 -24.395 61.530 1.00 61.21 684 A B C3* 1 ATOM O O3' A C 3 33 -27.292 -25.527 61.848 1.00 61.21 684 A B O3* 1 ATOM C C2' A C 3 33 -27.318 -23.177 61.137 1.00 61.21 684 A B C2* 1 ATOM O O2' A C 3 33 -28.448 -22.975 61.965 1.00 61.21 684 A B O2* 1 ATOM C C1' A C 3 33 -26.330 -22.047 61.392 1.00 61.21 684 A B C1* 1 ATOM N N9 A C 3 33 -25.551 -21.763 60.191 1.00 58.10 684 A B N9 1 ATOM C C8 A C 3 33 -24.251 -22.118 59.917 1.00 58.10 684 A B C8 1 ATOM N N7 A C 3 33 -23.841 -21.756 58.727 1.00 58.10 684 A B N7 1 ATOM C C5 A C 3 33 -24.942 -21.108 58.182 1.00 58.10 684 A B C5 1 ATOM C C6 A C 3 33 -25.157 -20.494 56.941 1.00 58.10 684 A B C6 1 ATOM N N6 A C 3 33 -24.235 -20.427 55.978 1.00 58.10 684 A B N6 1 ATOM N N1 A C 3 33 -26.363 -19.940 56.716 1.00 58.10 684 A B N1 1 ATOM C C2 A C 3 33 -27.282 -19.999 57.679 1.00 58.10 684 A B C2 1 ATOM N N3 A C 3 33 -27.205 -20.546 58.884 1.00 58.10 684 A B N3 1 ATOM C C4 A C 3 33 -25.996 -21.095 59.075 1.00 58.10 684 A B C4 1 ATOM P P G C 3 34 -27.638 -26.600 60.695 1.00 72.46 685 G B P 1 ATOM O OP1 G C 3 34 -28.655 -27.544 61.233 1.00 58.36 685 G B O1P 1 ATOM O OP2 G C 3 34 -26.368 -27.123 60.107 1.00 58.36 685 G B O2P 1 ATOM O O5' G C 3 34 -28.363 -25.734 59.576 1.00 72.46 685 G B O5* 1 ATOM C C5' G C 3 34 -29.629 -25.111 59.841 1.00 72.46 685 G B C5* 1 ATOM C C4' G C 3 34 -30.147 -24.462 58.592 1.00 72.46 685 G B C4* 1 ATOM O O4' G C 3 34 -29.298 -23.350 58.232 1.00 72.46 685 G B O4* 1 ATOM C C3' G C 3 34 -30.117 -25.367 57.379 1.00 72.46 685 G B C3* 1 ATOM O O3' G C 3 34 -31.259 -26.201 57.340 1.00 72.46 685 G B O3* 1 ATOM C C2' G C 3 34 -30.038 -24.387 56.217 1.00 72.46 685 G B C2* 1 ATOM O O2' G C 3 34 -31.289 -23.882 55.802 1.00 72.46 685 G B O2* 1 ATOM C C1' G C 3 34 -29.201 -23.265 56.826 1.00 72.46 685 G B C1* 1 ATOM N N9 G C 3 34 -27.795 -23.356 56.457 1.00 58.36 685 G B N9 1 ATOM C C8 G C 3 34 -26.783 -23.963 57.156 1.00 58.36 685 G B C8 1 ATOM N N7 G C 3 34 -25.628 -23.873 56.558 1.00 58.36 685 G B N7 1 ATOM C C5 G C 3 34 -25.896 -23.165 55.395 1.00 58.36 685 G B C5 1 ATOM C C6 G C 3 34 -25.035 -22.758 54.346 1.00 58.36 685 G B C6 1 ATOM O O6 G C 3 34 -23.822 -22.948 54.224 1.00 58.36 685 G B O6 1 ATOM N N1 G C 3 34 -25.720 -22.059 53.365 1.00 58.36 685 G B N1 1 ATOM C C2 G C 3 34 -27.059 -21.788 53.381 1.00 58.36 685 G B C2 1 ATOM N N2 G C 3 34 -27.530 -21.107 52.329 1.00 58.36 685 G B N2 1 ATOM N N3 G C 3 34 -27.876 -22.158 54.352 1.00 58.36 685 G B N3 1 ATOM C C4 G C 3 34 -27.228 -22.839 55.320 1.00 58.36 685 G B C4 1 ATOM P P U C 3 35 -31.188 -27.591 56.548 1.00 58.80 686 U B P 1 ATOM O OP1 U C 3 35 -32.535 -28.239 56.611 1.00 66.98 686 U B O1P 1 ATOM O OP2 U C 3 35 -29.980 -28.346 56.966 1.00 66.98 686 U B O2P 1 ATOM O O5' U C 3 35 -30.914 -27.121 55.069 1.00 58.80 686 U B O5* 1 ATOM C C5' U C 3 35 -31.549 -27.772 54.018 1.00 58.80 686 U B C5* 1 ATOM C C4' U C 3 35 -32.340 -26.789 53.214 1.00 58.80 686 U B C4* 1 ATOM O O4' U C 3 35 -31.533 -25.613 52.946 1.00 58.80 686 U B O4* 1 ATOM C C3' U C 3 35 -32.640 -27.421 51.876 1.00 58.80 686 U B C3* 1 ATOM O O3' U C 3 35 -33.871 -26.941 51.388 1.00 58.80 686 U B O3* 1 ATOM C C2' U C 3 35 -31.479 -26.950 51.020 1.00 58.80 686 U B C2* 1 ATOM O O2' U C 3 35 -31.809 -27.011 49.658 1.00 58.80 686 U B O2* 1 ATOM C C1' U C 3 35 -31.261 -25.535 51.565 1.00 58.80 686 U B C1* 1 ATOM N N1 U C 3 35 -29.911 -24.980 51.379 1.00 66.98 686 U B N1 1 ATOM C C2 U C 3 35 -29.760 -23.982 50.427 1.00 66.98 686 U B C2 1 ATOM O O2 U C 3 35 -30.681 -23.563 49.750 1.00 66.98 686 U B O2 1 ATOM N N3 U C 3 35 -28.486 -23.497 50.289 1.00 66.98 686 U B N3 1 ATOM C C4 U C 3 35 -27.365 -23.897 50.980 1.00 66.98 686 U B C4 1 ATOM O O4 U C 3 35 -26.279 -23.362 50.730 1.00 66.98 686 U B O4 1 ATOM C C5 U C 3 35 -27.599 -24.931 51.947 1.00 66.98 686 U B C5 1 ATOM C C6 U C 3 35 -28.833 -25.423 52.109 1.00 66.98 686 U B C6 1 ATOM P P A C 3 36 -34.702 -27.830 50.349 1.00 48.12 687 A B P 1 ATOM O OP1 A C 3 36 -36.121 -27.836 50.841 1.00 53.25 687 A B O1P 1 ATOM O OP2 A C 3 36 -33.977 -29.120 50.124 1.00 53.25 687 A B O2P 1 ATOM O O5' A C 3 36 -34.594 -27.048 48.966 1.00 48.12 687 A B O5* 1 ATOM C C5' A C 3 36 -35.367 -25.874 48.700 1.00 48.12 687 A B C5* 1 ATOM C C4' A C 3 36 -34.863 -25.238 47.441 1.00 48.12 687 A B C4* 1 ATOM O O4' A C 3 36 -33.520 -24.771 47.671 1.00 48.12 687 A B O4* 1 ATOM C C3' A C 3 36 -34.746 -26.206 46.278 1.00 48.12 687 A B C3* 1 ATOM O O3' A C 3 36 -35.944 -26.408 45.502 1.00 48.12 687 A B O3* 1 ATOM C C2' A C 3 36 -33.329 -26.048 45.702 1.00 48.12 687 A B C2* 1 ATOM O O2' A C 3 36 -33.281 -25.809 44.307 1.00 48.12 687 A B O2* 1 ATOM C C1' A C 3 36 -32.801 -24.829 46.466 1.00 48.12 687 A B C1* 1 ATOM N N9 A C 3 36 -31.379 -24.829 46.809 1.00 53.25 687 A B N9 1 ATOM C C8 A C 3 36 -30.727 -25.685 47.651 1.00 53.25 687 A B C8 1 ATOM N N7 A C 3 36 -29.458 -25.412 47.813 1.00 53.25 687 A B N7 1 ATOM C C5 A C 3 36 -29.252 -24.305 47.010 1.00 53.25 687 A B C5 1 ATOM C C6 A C 3 36 -28.107 -23.536 46.740 1.00 53.25 687 A B C6 1 ATOM N N6 A C 3 36 -26.910 -23.773 47.281 1.00 53.25 687 A B N6 1 ATOM N N1 A C 3 36 -28.235 -22.500 45.882 1.00 53.25 687 A B N1 1 ATOM C C2 A C 3 36 -29.435 -22.265 45.338 1.00 53.25 687 A B C2 1 ATOM N N3 A C 3 36 -30.585 -22.916 45.515 1.00 53.25 687 A B N3 1 ATOM C C4 A C 3 36 -30.425 -23.938 46.375 1.00 53.25 687 A B C4 1 ATOM P P G C 3 37 -36.474 -25.294 44.457 1.00 51.53 688 G B P 1 ATOM O OP1 G C 3 37 -37.784 -25.815 44.008 1.00 36.95 688 G B O1P 1 ATOM O OP2 G C 3 37 -35.443 -24.921 43.443 1.00 36.95 688 G B O2P 1 ATOM O O5' G C 3 37 -36.809 -24.032 45.356 1.00 51.53 688 G B O5* 1 ATOM C C5' G C 3 37 -36.835 -22.723 44.791 1.00 51.53 688 G B C5* 1 ATOM C C4' G C 3 37 -35.688 -21.931 45.341 1.00 51.53 688 G B C4* 1 ATOM O O4' G C 3 37 -34.449 -22.433 44.783 1.00 51.53 688 G B O4* 1 ATOM C C3' G C 3 37 -35.645 -20.461 45.010 1.00 51.53 688 G B C3* 1 ATOM O O3' G C 3 37 -36.513 -19.715 45.833 1.00 51.53 688 G B O3* 1 ATOM C C2' G C 3 37 -34.181 -20.141 45.245 1.00 51.53 688 G B C2* 1 ATOM O O2' G C 3 37 -33.892 -20.107 46.630 1.00 51.53 688 G B O2* 1 ATOM C C1' G C 3 37 -33.516 -21.378 44.664 1.00 51.53 688 G B C1* 1 ATOM N N9 G C 3 37 -33.220 -21.196 43.249 1.00 36.95 688 G B N9 1 ATOM C C8 G C 3 37 -33.866 -21.780 42.187 1.00 36.95 688 G B C8 1 ATOM N N7 G C 3 37 -33.365 -21.438 41.033 1.00 36.95 688 G B N7 1 ATOM C C5 G C 3 37 -32.330 -20.574 41.355 1.00 36.95 688 G B C5 1 ATOM C C6 G C 3 37 -31.409 -19.909 40.520 1.00 36.95 688 G B C6 1 ATOM O O6 G C 3 37 -31.315 -19.961 39.290 1.00 36.95 688 G B O6 1 ATOM N N1 G C 3 37 -30.513 -19.139 41.253 1.00 36.95 688 G B N1 1 ATOM C C2 G C 3 37 -30.497 -19.043 42.616 1.00 36.95 688 G B C2 1 ATOM N N2 G C 3 37 -29.529 -18.288 43.136 1.00 36.95 688 G B N2 1 ATOM N N3 G C 3 37 -31.358 -19.657 43.412 1.00 36.95 688 G B N3 1 ATOM C C4 G C 3 37 -32.237 -20.407 42.718 1.00 36.95 688 G B C4 1 ATOM P P C C 3 38 -37.253 -18.436 45.215 1.00 49.26 689 C B P 1 ATOM O OP1 C C 3 38 -38.367 -18.111 46.141 1.00 27.42 689 C B O1P 1 ATOM O OP2 C C 3 38 -37.541 -18.693 43.776 1.00 27.42 689 C B O2P 1 ATOM O O5' C C 3 38 -36.136 -17.309 45.281 1.00 49.26 689 C B O5* 1 ATOM C C5' C C 3 38 -35.467 -17.022 46.509 1.00 49.26 689 C B C5* 1 ATOM C C4' C C 3 38 -34.196 -16.263 46.238 1.00 49.26 689 C B C4* 1 ATOM O O4' C C 3 38 -33.357 -17.063 45.371 1.00 49.26 689 C B O4* 1 ATOM C C3' C C 3 38 -34.333 -14.952 45.480 1.00 49.26 689 C B C3* 1 ATOM O O3' C C 3 38 -34.713 -13.852 46.291 1.00 49.26 689 C B O3* 1 ATOM C C2' C C 3 38 -32.951 -14.778 44.871 1.00 49.26 689 C B C2* 1 ATOM O O2' C C 3 38 -31.990 -14.263 45.779 1.00 49.26 689 C B O2* 1 ATOM C C1' C C 3 38 -32.598 -16.219 44.529 1.00 49.26 689 C B C1* 1 ATOM N N1 C C 3 38 -32.905 -16.538 43.126 1.00 27.42 689 C B N1 1 ATOM C C2 C C 3 38 -32.099 -15.968 42.119 1.00 27.42 689 C B C2 1 ATOM O O2 C C 3 38 -31.182 -15.187 42.445 1.00 27.42 689 C B O2 1 ATOM N N3 C C 3 38 -32.341 -16.276 40.824 1.00 27.42 689 C B N3 1 ATOM C C4 C C 3 38 -33.337 -17.106 40.514 1.00 27.42 689 C B C4 1 ATOM N N4 C C 3 38 -33.531 -17.379 39.228 1.00 27.42 689 C B N4 1 ATOM C C5 C C 3 38 -34.178 -17.686 41.514 1.00 27.42 689 C B C5 1 ATOM C C6 C C 3 38 -33.932 -17.374 42.794 1.00 27.42 689 C B C6 1 ATOM P P G C 3 39 -35.785 -12.802 45.725 1.00 48.14 690 G B P 1 ATOM O OP1 G C 3 39 -36.004 -11.811 46.806 1.00 43.41 690 G B O1P 1 ATOM O OP2 G C 3 39 -36.942 -13.554 45.163 1.00 43.41 690 G B O2P 1 ATOM O O5' G C 3 39 -35.043 -12.088 44.512 1.00 48.14 690 G B O5* 1 ATOM C C5' G C 3 39 -33.802 -11.397 44.704 1.00 48.14 690 G B C5* 1 ATOM C C4' G C 3 39 -33.213 -11.005 43.370 1.00 48.14 690 G B C4* 1 ATOM O O4' G C 3 39 -32.919 -12.196 42.603 1.00 48.14 690 G B O4* 1 ATOM C C3' G C 3 39 -34.144 -10.185 42.495 1.00 48.14 690 G B C3* 1 ATOM O O3' G C 3 39 -33.987 -8.806 42.819 1.00 48.14 690 G B O3* 1 ATOM C C2' G C 3 39 -33.698 -10.537 41.077 1.00 48.14 690 G B C2* 1 ATOM O O2' G C 3 39 -32.605 -9.766 40.626 1.00 48.14 690 G B O2* 1 ATOM C C1' G C 3 39 -33.252 -11.993 41.241 1.00 48.14 690 G B C1* 1 ATOM N N9 G C 3 39 -34.257 -12.991 40.888 1.00 43.41 690 G B N9 1 ATOM C C8 G C 3 39 -35.148 -13.593 41.742 1.00 43.41 690 G B C8 1 ATOM N N7 G C 3 39 -35.901 -14.475 41.155 1.00 43.41 690 G B N7 1 ATOM C C5 G C 3 39 -35.491 -14.447 39.836 1.00 43.41 690 G B C5 1 ATOM C C6 G C 3 39 -35.944 -15.195 38.740 1.00 43.41 690 G B C6 1 ATOM O O6 G C 3 39 -36.816 -16.059 38.716 1.00 43.41 690 G B O6 1 ATOM N N1 G C 3 39 -35.270 -14.860 37.575 1.00 43.41 690 G B N1 1 ATOM C C2 G C 3 39 -34.271 -13.924 37.487 1.00 43.41 690 G B C2 1 ATOM N N2 G C 3 39 -33.726 -13.751 36.266 1.00 43.41 690 G B N2 1 ATOM N N3 G C 3 39 -33.831 -13.215 38.521 1.00 43.41 690 G B N3 1 ATOM C C4 G C 3 39 -34.485 -13.530 39.654 1.00 43.41 690 G B C4 1 ATOM P P G C 3 40 -35.276 -7.856 42.913 1.00 46.59 691 G B P 1 ATOM O OP1 G C 3 40 -34.708 -6.568 43.363 1.00 40.47 691 G B O1P 1 ATOM O OP2 G C 3 40 -36.362 -8.495 43.707 1.00 40.47 691 G B O2P 1 ATOM O O5' G C 3 40 -35.730 -7.748 41.396 1.00 46.59 691 G B O5* 1 ATOM C C5' G C 3 40 -34.860 -7.139 40.446 1.00 46.59 691 G B C5* 1 ATOM C C4' G C 3 40 -35.230 -7.546 39.056 1.00 46.59 691 G B C4* 1 ATOM O O4' G C 3 40 -34.975 -8.959 38.883 1.00 46.59 691 G B O4* 1 ATOM C C3' G C 3 40 -36.691 -7.378 38.685 1.00 46.59 691 G B C3* 1 ATOM O O3' G C 3 40 -36.986 -6.040 38.316 1.00 46.59 691 G B O3* 1 ATOM C C2' G C 3 40 -36.851 -8.368 37.533 1.00 46.59 691 G B C2* 1 ATOM O O2' G C 3 40 -36.405 -7.867 36.291 1.00 46.59 691 G B O2* 1 ATOM C C1' G C 3 40 -35.928 -9.504 37.980 1.00 46.59 691 G B C1* 1 ATOM N N9 G C 3 40 -36.707 -10.514 38.682 1.00 40.47 691 G B N9 1 ATOM C C8 G C 3 40 -37.092 -10.490 39.999 1.00 40.47 691 G B C8 1 ATOM N N7 G C 3 40 -37.873 -11.484 40.319 1.00 40.47 691 G B N7 1 ATOM C C5 G C 3 40 -37.992 -12.215 39.145 1.00 40.47 691 G B C5 1 ATOM C C6 G C 3 40 -38.735 -13.369 38.879 1.00 40.47 691 G B C6 1 ATOM O O6 G C 3 40 -39.493 -13.985 39.651 1.00 40.47 691 G B O6 1 ATOM N N1 G C 3 40 -38.553 -13.800 37.565 1.00 40.47 691 G B N1 1 ATOM C C2 G C 3 40 -37.756 -13.172 36.628 1.00 40.47 691 G B C2 1 ATOM N N2 G C 3 40 -37.670 -13.747 35.415 1.00 40.47 691 G B N2 1 ATOM N N3 G C 3 40 -37.084 -12.067 36.868 1.00 40.47 691 G B N3 1 ATOM C C4 G C 3 40 -37.247 -11.647 38.137 1.00 40.47 691 G B C4 1 ATOM P P U C 3 41 -38.443 -5.433 38.616 1.00 53.94 692 U B P 1 ATOM O OP1 U C 3 41 -38.299 -3.962 38.518 1.00 57.95 692 U B O1P 1 ATOM O OP2 U C 3 41 -39.014 -6.034 39.852 1.00 57.95 692 U B O2P 1 ATOM O O5' U C 3 41 -39.277 -5.923 37.365 1.00 53.94 692 U B O5* 1 ATOM C C5' U C 3 41 -38.904 -5.483 36.068 1.00 53.94 692 U B C5* 1 ATOM C C4' U C 3 41 -39.813 -6.085 35.043 1.00 53.94 692 U B C4* 1 ATOM O O4' U C 3 41 -39.531 -7.501 34.924 1.00 53.94 692 U B O4* 1 ATOM C C3' U C 3 41 -41.298 -5.995 35.348 1.00 53.94 692 U B C3* 1 ATOM O O3' U C 3 41 -41.811 -4.726 34.938 1.00 53.94 692 U B O3* 1 ATOM C C2' U C 3 41 -41.848 -7.153 34.526 1.00 53.94 692 U B C2* 1 ATOM O O2' U C 3 41 -41.931 -6.774 33.162 1.00 53.94 692 U B O2* 1 ATOM C C1' U C 3 41 -40.735 -8.201 34.670 1.00 53.94 692 U B C1* 1 ATOM N N1 U C 3 41 -40.921 -9.189 35.752 1.00 57.95 692 U B N1 1 ATOM C C2 U C 3 41 -41.563 -10.390 35.448 1.00 57.95 692 U B C2 1 ATOM O O2 U C 3 41 -41.981 -10.667 34.336 1.00 57.95 692 U B O2 1 ATOM N N3 U C 3 41 -41.696 -11.259 36.502 1.00 57.95 692 U B N3 1 ATOM C C4 U C 3 41 -41.273 -11.066 37.804 1.00 57.95 692 U B C4 1 ATOM O O4 U C 3 41 -41.506 -11.936 38.659 1.00 57.95 692 U B O4 1 ATOM C C5 U C 3 41 -40.620 -9.807 38.039 1.00 57.95 692 U B C5 1 ATOM C C6 U C 3 41 -40.473 -8.935 37.034 1.00 57.95 692 U B C6 1 ATOM P P G C 3 42 -43.205 -4.188 35.538 1.00 57.81 693 G B P 1 ATOM O OP1 G C 3 42 -43.136 -2.711 35.560 1.00 42.34 693 G B O1P 1 ATOM O OP2 G C 3 42 -43.546 -4.913 36.782 1.00 42.34 693 G B O2P 1 ATOM O O5' G C 3 42 -44.268 -4.612 34.428 1.00 57.81 693 G B O5* 1 ATOM C C5' G C 3 42 -45.673 -4.459 34.670 1.00 57.81 693 G B C5* 1 ATOM C C4' G C 3 42 -46.451 -5.505 33.912 1.00 57.81 693 G B C4* 1 ATOM O O4' G C 3 42 -46.434 -5.226 32.498 1.00 57.81 693 G B O4* 1 ATOM C C3' G C 3 42 -45.923 -6.913 34.033 1.00 57.81 693 G B C3* 1 ATOM O O3' G C 3 42 -46.431 -7.510 35.208 1.00 57.81 693 G B O3* 1 ATOM C C2' G C 3 42 -46.444 -7.589 32.774 1.00 57.81 693 G B C2* 1 ATOM O O2' G C 3 42 -47.763 -8.049 32.942 1.00 57.81 693 G B O2* 1 ATOM C C1' G C 3 42 -46.448 -6.438 31.773 1.00 57.81 693 G B C1* 1 ATOM N N9 G C 3 42 -45.313 -6.429 30.862 1.00 42.34 693 G B N9 1 ATOM C C8 G C 3 42 -44.222 -5.599 30.920 1.00 42.34 693 G B C8 1 ATOM N N7 G C 3 42 -43.387 -5.786 29.938 1.00 42.34 693 G B N7 1 ATOM C C5 G C 3 42 -43.953 -6.808 29.197 1.00 42.34 693 G B C5 1 ATOM C C6 G C 3 42 -43.502 -7.428 28.019 1.00 42.34 693 G B C6 1 ATOM O O6 G C 3 42 -42.478 -7.187 27.369 1.00 42.34 693 G B O6 1 ATOM N N1 G C 3 42 -44.372 -8.421 27.599 1.00 42.34 693 G B N1 1 ATOM C C2 G C 3 42 -45.524 -8.775 28.237 1.00 42.34 693 G B C2 1 ATOM N N2 G C 3 42 -46.213 -9.777 27.678 1.00 42.34 693 G B N2 1 ATOM N N3 G C 3 42 -45.968 -8.195 29.342 1.00 42.34 693 G B N3 1 ATOM C C4 G C 3 42 -45.135 -7.225 29.759 1.00 42.34 693 G B C4 1 ATOM P P A C 3 43 -45.800 -8.888 35.724 1.00 47.60 694 A B P 1 ATOM O OP1 A C 3 43 -46.345 -9.158 37.088 1.00 39.73 694 A B O1P 1 ATOM O OP2 A C 3 43 -44.324 -8.867 35.518 1.00 39.73 694 A B O2P 1 ATOM O O5' A C 3 43 -46.415 -9.935 34.708 1.00 47.60 694 A B O5* 1 ATOM C C5' A C 3 43 -45.872 -11.218 34.665 1.00 47.60 694 A B C5* 1 ATOM C C4' A C 3 43 -45.856 -11.749 33.273 1.00 47.60 694 A B C4* 1 ATOM O O4' A C 3 43 -45.692 -10.729 32.260 1.00 47.60 694 A B O4* 1 ATOM C C3' A C 3 43 -44.653 -12.626 33.100 1.00 47.60 694 A B C3* 1 ATOM O O3' A C 3 43 -44.875 -13.848 33.751 1.00 47.60 694 A B O3* 1 ATOM C C2' A C 3 43 -44.456 -12.650 31.593 1.00 47.60 694 A B C2* 1 ATOM O O2' A C 3 43 -45.284 -13.578 30.931 1.00 47.60 694 A B O2* 1 ATOM C C1' A C 3 43 -44.867 -11.227 31.216 1.00 47.60 694 A B C1* 1 ATOM N N9 A C 3 43 -43.710 -10.340 31.077 1.00 39.73 694 A B N9 1 ATOM C C8 A C 3 43 -43.316 -9.327 31.918 1.00 39.73 694 A B C8 1 ATOM N N7 A C 3 43 -42.246 -8.685 31.511 1.00 39.73 694 A B N7 1 ATOM C C5 A C 3 43 -41.909 -9.319 30.326 1.00 39.73 694 A B C5 1 ATOM C C6 A C 3 43 -40.880 -9.100 29.406 1.00 39.73 694 A B C6 1 ATOM N N6 A C 3 43 -39.982 -8.123 29.521 1.00 39.73 694 A B N6 1 ATOM N N1 A C 3 43 -40.807 -9.921 28.340 1.00 39.73 694 A B N1 1 ATOM C C2 A C 3 43 -41.721 -10.883 28.212 1.00 39.73 694 A B C2 1 ATOM N N3 A C 3 43 -42.749 -11.182 29.004 1.00 39.73 694 A B N3 1 ATOM C C4 A C 3 43 -42.790 -10.350 30.056 1.00 39.73 694 A B C4 1 ATOM P P A C 3 44 -43.708 -14.460 34.661 1.00 49.98 695 A B P 1 ATOM O OP1 A C 3 44 -44.339 -15.558 35.445 1.00 42.61 695 A B O1P 1 ATOM O OP2 A C 3 44 -43.001 -13.377 35.389 1.00 42.61 695 A B O2P 1 ATOM O O5' A C 3 44 -42.758 -15.045 33.522 1.00 49.98 695 A B O5* 1 ATOM C C5' A C 3 44 -41.367 -14.751 33.468 1.00 49.98 695 A B C5* 1 ATOM C C4' A C 3 44 -40.913 -14.700 32.035 1.00 49.98 695 A B C4* 1 ATOM O O4' A C 3 44 -41.186 -13.383 31.515 1.00 49.98 695 A B O4* 1 ATOM C C3' A C 3 44 -39.412 -14.877 31.886 1.00 49.98 695 A B C3* 1 ATOM O O3' A C 3 44 -39.101 -16.258 31.750 1.00 49.98 695 A B O3* 1 ATOM C C2' A C 3 44 -39.077 -14.064 30.646 1.00 49.98 695 A B C2* 1 ATOM O O2' A C 3 44 -39.269 -14.758 29.435 1.00 49.98 695 A B O2* 1 ATOM C C1' A C 3 44 -40.077 -12.919 30.762 1.00 49.98 695 A B C1* 1 ATOM N N9 A C 3 44 -39.501 -11.791 31.485 1.00 42.61 695 A B N9 1 ATOM C C8 A C 3 44 -39.860 -11.349 32.735 1.00 42.61 695 A B C8 1 ATOM N N7 A C 3 44 -39.163 -10.329 33.158 1.00 42.61 695 A B N7 1 ATOM C C5 A C 3 44 -38.286 -10.072 32.116 1.00 42.61 695 A B C5 1 ATOM C C6 A C 3 44 -37.294 -9.114 31.954 1.00 42.61 695 A B C6 1 ATOM N N6 A C 3 44 -37.020 -8.193 32.873 1.00 42.61 695 A B N6 1 ATOM N N1 A C 3 44 -36.583 -9.128 30.804 1.00 42.61 695 A B N1 1 ATOM C C2 A C 3 44 -36.883 -10.050 29.879 1.00 42.61 695 A B C2 1 ATOM N N3 A C 3 44 -37.806 -11.004 29.913 1.00 42.61 695 A B N3 1 ATOM C C4 A C 3 44 -38.483 -10.962 31.076 1.00 42.61 695 A B C4 1 ATOM P P A C 3 45 -37.957 -16.912 32.667 1.00 42.73 696 A B P 1 ATOM O OP1 A C 3 45 -38.251 -18.370 32.668 1.00 38.08 696 A B O1P 1 ATOM O OP2 A C 3 45 -37.892 -16.177 33.972 1.00 38.08 696 A B O2P 1 ATOM O O5' A C 3 45 -36.623 -16.611 31.845 1.00 42.73 696 A B O5* 1 ATOM C C5' A C 3 45 -36.521 -16.988 30.466 1.00 42.73 696 A B C5* 1 ATOM C C4' A C 3 45 -35.565 -16.082 29.740 1.00 42.73 696 A B C4* 1 ATOM O O4' A C 3 45 -36.077 -14.729 29.781 1.00 42.73 696 A B O4* 1 ATOM C C3' A C 3 45 -34.159 -15.974 30.305 1.00 42.73 696 A B C3* 1 ATOM O O3' A C 3 45 -33.314 -17.017 29.845 1.00 42.73 696 A B O3* 1 ATOM C C2' A C 3 45 -33.714 -14.612 29.792 1.00 42.73 696 A B C2* 1 ATOM O O2' A C 3 45 -33.347 -14.673 28.425 1.00 42.73 696 A B O2* 1 ATOM C C1' A C 3 45 -35.005 -13.808 29.921 1.00 42.73 696 A B C1* 1 ATOM N N9 A C 3 45 -35.150 -13.165 31.231 1.00 38.08 696 A B N9 1 ATOM C C8 A C 3 45 -35.899 -13.621 32.295 1.00 38.08 696 A B C8 1 ATOM N N7 A C 3 45 -35.867 -12.837 33.342 1.00 38.08 696 A B N7 1 ATOM C C5 A C 3 45 -35.041 -11.800 32.947 1.00 38.08 696 A B C5 1 ATOM C C6 A C 3 45 -34.611 -10.652 33.610 1.00 38.08 696 A B C6 1 ATOM N N6 A C 3 45 -34.975 -10.351 34.857 1.00 38.08 696 A B N6 1 ATOM N N1 A C 3 45 -33.783 -9.815 32.946 1.00 38.08 696 A B N1 1 ATOM C C2 A C 3 45 -33.428 -10.124 31.691 1.00 38.08 696 A B C2 1 ATOM N N3 A C 3 45 -33.770 -11.179 30.958 1.00 38.08 696 A B N3 1 ATOM C C4 A C 3 45 -34.587 -11.989 31.652 1.00 38.08 696 A B C4 1 ATOM P P U C 3 46 -32.140 -17.567 30.800 1.00 54.77 697 U B P 1 ATOM O OP1 U C 3 46 -31.663 -18.825 30.169 1.00 37.99 697 U B O1P 1 ATOM O OP2 U C 3 46 -32.631 -17.593 32.211 1.00 37.99 697 U B O2P 1 ATOM O O5' U C 3 46 -30.992 -16.461 30.694 1.00 54.77 697 U B O5* 1 ATOM C C5' U C 3 46 -30.399 -16.132 29.430 1.00 54.77 697 U B C5* 1 ATOM C C4' U C 3 46 -29.648 -14.821 29.512 1.00 54.77 697 U B C4* 1 ATOM O O4' U C 3 46 -30.561 -13.745 29.848 1.00 54.77 697 U B O4* 1 ATOM C C3' U C 3 46 -28.555 -14.693 30.558 1.00 54.77 697 U B C3* 1 ATOM O O3' U C 3 46 -27.328 -15.297 30.175 1.00 54.77 697 U B O3* 1 ATOM C C2' U C 3 46 -28.422 -13.179 30.702 1.00 54.77 697 U B C2* 1 ATOM O O2' U C 3 46 -27.662 -12.564 29.678 1.00 54.77 697 U B O2* 1 ATOM C C1' U C 3 46 -29.867 -12.728 30.557 1.00 54.77 697 U B C1* 1 ATOM N N1 U C 3 46 -30.495 -12.511 31.872 1.00 37.99 697 U B N1 1 ATOM C C2 U C 3 46 -30.261 -11.296 32.490 1.00 37.99 697 U B C2 1 ATOM O O2 U C 3 46 -29.565 -10.430 31.994 1.00 37.99 697 U B O2 1 ATOM N N3 U C 3 46 -30.856 -11.135 33.713 1.00 37.99 697 U B N3 1 ATOM C C4 U C 3 46 -31.634 -12.046 34.379 1.00 37.99 697 U B C4 1 ATOM O O4 U C 3 46 -32.043 -11.779 35.512 1.00 37.99 697 U B O4 1 ATOM C C5 U C 3 46 -31.834 -13.278 33.680 1.00 37.99 697 U B C5 1 ATOM C C6 U C 3 46 -31.274 -13.462 32.481 1.00 37.99 697 U B C6 1 ATOM P P G C 3 47 -26.495 -16.158 31.259 1.00 48.91 698 G B P 1 ATOM O OP1 G C 3 47 -25.112 -16.229 30.723 1.00 35.67 698 G B O1P 1 ATOM O OP2 G C 3 47 -27.245 -17.409 31.552 1.00 35.67 698 G B O2P 1 ATOM O O5' G C 3 47 -26.461 -15.285 32.597 1.00 48.91 698 G B O5* 1 ATOM C C5' G C 3 47 -25.719 -14.059 32.662 1.00 48.91 698 G B C5* 1 ATOM C C4' G C 3 47 -25.958 -13.372 33.981 1.00 48.91 698 G B C4* 1 ATOM O O4' G C 3 47 -27.377 -13.116 34.161 1.00 48.91 698 G B O4* 1 ATOM C C3' G C 3 47 -25.578 -14.190 35.197 1.00 48.91 698 G B C3* 1 ATOM O O3' G C 3 47 -24.184 -14.131 35.451 1.00 48.91 698 G B O3* 1 ATOM C C2' G C 3 47 -26.449 -13.591 36.297 1.00 48.91 698 G B C2* 1 ATOM O O2' G C 3 47 -25.949 -12.393 36.860 1.00 48.91 698 G B O2* 1 ATOM C C1' G C 3 47 -27.730 -13.278 35.529 1.00 48.91 698 G B C1* 1 ATOM N N9 G C 3 47 -28.708 -14.358 35.626 1.00 35.67 698 G B N9 1 ATOM C C8 G C 3 47 -29.078 -15.231 34.629 1.00 35.67 698 G B C8 1 ATOM N N7 G C 3 47 -30.004 -16.071 35.003 1.00 35.67 698 G B N7 1 ATOM C C5 G C 3 47 -30.254 -15.740 36.327 1.00 35.67 698 G B C5 1 ATOM C C6 G C 3 47 -31.168 -16.293 37.245 1.00 35.67 698 G B C6 1 ATOM O O6 G C 3 47 -31.959 -17.219 37.074 1.00 35.67 698 G B O6 1 ATOM N N1 G C 3 47 -31.109 -15.656 38.476 1.00 35.67 698 G B N1 1 ATOM C C2 G C 3 47 -30.279 -14.619 38.781 1.00 35.67 698 G B C2 1 ATOM N N2 G C 3 47 -30.403 -14.122 40.019 1.00 35.67 698 G B N2 1 ATOM N N3 G C 3 47 -29.403 -14.100 37.936 1.00 35.67 698 G B N3 1 ATOM C C4 G C 3 47 -29.453 -14.699 36.733 1.00 35.67 698 G B C4 1 ATOM P P C C 3 48 -23.392 -15.486 35.807 1.00 38.77 699 C B P 1 ATOM O OP1 C C 3 48 -21.937 -15.170 35.632 1.00 38.46 699 C B O1P 1 ATOM O OP2 C C 3 48 -24.004 -16.588 35.011 1.00 38.46 699 C B O2P 1 ATOM O O5' C C 3 48 -23.739 -15.718 37.346 1.00 38.77 699 C B O5* 1 ATOM C C5' C C 3 48 -23.355 -14.744 38.310 1.00 38.77 699 C B C5* 1 ATOM C C4' C C 3 48 -24.145 -14.895 39.578 1.00 38.77 699 C B C4* 1 ATOM O O4' C C 3 48 -25.549 -14.647 39.341 1.00 38.77 699 C B O4* 1 ATOM C C3' C C 3 48 -24.152 -16.251 40.232 1.00 38.77 699 C B C3* 1 ATOM O O3' C C 3 48 -22.942 -16.556 40.888 1.00 38.77 699 C B O3* 1 ATOM C C2' C C 3 48 -25.365 -16.157 41.147 1.00 38.77 699 C B C2* 1 ATOM O O2' C C 3 48 -25.148 -15.440 42.353 1.00 38.77 699 C B O2* 1 ATOM C C1' C C 3 48 -26.335 -15.397 40.257 1.00 38.77 699 C B C1* 1 ATOM N N1 C C 3 48 -27.156 -16.355 39.496 1.00 38.46 699 C B N1 1 ATOM C C2 C C 3 48 -28.227 -17.014 40.140 1.00 38.46 699 C B C2 1 ATOM O O2 C C 3 48 -28.508 -16.712 41.311 1.00 38.46 699 C B O2 1 ATOM N N3 C C 3 48 -28.922 -17.958 39.463 1.00 38.46 699 C B N3 1 ATOM C C4 C C 3 48 -28.600 -18.245 38.197 1.00 38.46 699 C B C4 1 ATOM N N4 C C 3 48 -29.273 -19.208 37.578 1.00 38.46 699 C B N4 1 ATOM C C5 C C 3 48 -27.555 -17.558 37.511 1.00 38.46 699 C B C5 1 ATOM C C6 C C 3 48 -26.867 -16.629 38.189 1.00 38.46 699 C B C6 1 ATOM P P G C 3 49 -22.318 -18.030 40.719 1.00 51.39 700 G B P 1 ATOM O OP1 G C 3 49 -20.930 -17.909 41.238 1.00 37.47 700 G B O1P 1 ATOM O OP2 G C 3 49 -22.535 -18.536 39.335 1.00 37.47 700 G B O2P 1 ATOM O O5' G C 3 49 -23.231 -18.888 41.697 1.00 51.39 700 G B O5* 1 ATOM C C5' G C 3 49 -23.448 -18.444 43.034 1.00 51.39 700 G B C5* 1 ATOM C C4' G C 3 49 -24.448 -19.324 43.711 1.00 51.39 700 G B C4* 1 ATOM O O4' G C 3 49 -25.781 -19.014 43.246 1.00 51.39 700 G B O4* 1 ATOM C C3' G C 3 49 -24.312 -20.802 43.414 1.00 51.39 700 G B C3* 1 ATOM O O3' G C 3 49 -23.284 -21.439 44.118 1.00 51.39 700 G B O3* 1 ATOM C C2' G C 3 49 -25.691 -21.329 43.758 1.00 51.39 700 G B C2* 1 ATOM O O2' G C 3 49 -25.860 -21.476 45.155 1.00 51.39 700 G B O2* 1 ATOM C C1' G C 3 49 -26.567 -20.199 43.227 1.00 51.39 700 G B C1* 1 ATOM N N9 G C 3 49 -26.956 -20.491 41.849 1.00 37.47 700 G B N9 1 ATOM C C8 G C 3 49 -26.343 -20.072 40.688 1.00 37.47 700 G B C8 1 ATOM N N7 G C 3 49 -26.918 -20.540 39.610 1.00 37.47 700 G B N7 1 ATOM C C5 G C 3 49 -27.983 -21.303 40.091 1.00 37.47 700 G B C5 1 ATOM C C6 G C 3 49 -28.982 -22.055 39.397 1.00 37.47 700 G B C6 1 ATOM O O6 G C 3 49 -29.138 -22.188 38.177 1.00 37.47 700 G B O6 1 ATOM N N1 G C 3 49 -29.858 -22.682 40.277 1.00 37.47 700 G B N1 1 ATOM C C2 G C 3 49 -29.798 -22.599 41.645 1.00 37.47 700 G B C2 1 ATOM N N2 G C 3 49 -30.738 -23.273 42.334 1.00 37.47 700 G B N2 1 ATOM N N3 G C 3 49 -28.885 -21.901 42.299 1.00 37.47 700 G B N3 1 ATOM C C4 G C 3 49 -28.018 -21.282 41.467 1.00 37.47 700 G B C4 1 ATOM P P C C 3 50 -22.471 -22.608 43.398 1.00 57.10 701 C B P 1 ATOM O OP1 C C 3 50 -21.101 -22.521 43.952 1.00 58.59 701 C B O1P 1 ATOM O OP2 C C 3 50 -22.670 -22.520 41.922 1.00 58.59 701 C B O2P 1 ATOM O O5' C C 3 50 -23.208 -23.917 43.935 1.00 57.10 701 C B O5* 1 ATOM C C5' C C 3 50 -22.838 -24.510 45.199 1.00 57.10 701 C B C5* 1 ATOM C C4' C C 3 50 -23.148 -25.992 45.210 1.00 57.10 701 C B C4* 1 ATOM O O4' C C 3 50 -24.486 -26.240 45.681 1.00 57.10 701 C B O4* 1 ATOM C C3' C C 3 50 -23.099 -26.713 43.872 1.00 57.10 701 C B C3* 1 ATOM O O3' C C 3 50 -21.753 -26.985 43.400 1.00 57.10 701 C B O3* 1 ATOM C C2' C C 3 50 -24.078 -27.889 44.014 1.00 57.10 701 C B C2* 1 ATOM O O2' C C 3 50 -23.480 -29.165 44.100 1.00 57.10 701 C B O2* 1 ATOM C C1' C C 3 50 -24.825 -27.553 45.314 1.00 57.10 701 C B C1* 1 ATOM N N1 C C 3 50 -26.290 -27.709 45.307 1.00 58.59 701 C B N1 1 ATOM C C2 C C 3 50 -26.838 -28.855 45.907 1.00 58.59 701 C B C2 1 ATOM O O2 C C 3 50 -26.079 -29.687 46.425 1.00 58.59 701 C B O2 1 ATOM N N3 C C 3 50 -28.177 -29.030 45.908 1.00 58.59 701 C B N3 1 ATOM C C4 C C 3 50 -28.965 -28.119 45.345 1.00 58.59 701 C B C4 1 ATOM N N4 C C 3 50 -30.281 -28.348 45.366 1.00 58.59 701 C B N4 1 ATOM C C5 C C 3 50 -28.441 -26.939 44.733 1.00 58.59 701 C B C5 1 ATOM C C6 C C 3 50 -27.108 -26.776 44.736 1.00 58.59 701 C B C6 1 ATOM P P A C 3 51 -20.768 -28.014 44.175 1.00 60.65 702 A B P 1 ATOM O OP1 A C 3 51 -20.244 -28.949 43.145 1.00 73.91 702 A B O1P 1 ATOM O OP2 A C 3 51 -21.394 -28.553 45.415 1.00 73.91 702 A B O2P 1 ATOM O O5' A C 3 51 -19.541 -27.102 44.615 1.00 60.65 702 A B O5* 1 ATOM C C5' A C 3 51 -19.072 -27.110 45.970 1.00 60.65 702 A B C5* 1 ATOM C C4' A C 3 51 -18.244 -25.878 46.246 1.00 60.65 702 A B C4* 1 ATOM O O4' A C 3 51 -17.056 -25.896 45.410 1.00 60.65 702 A B O4* 1 ATOM C C3' A C 3 51 -18.913 -24.527 46.020 1.00 60.65 702 A B C3* 1 ATOM O O3' A C 3 51 -18.467 -23.642 47.031 1.00 60.65 702 A B O3* 1 ATOM C C2' A C 3 51 -18.334 -24.067 44.684 1.00 60.65 702 A B C2* 1 ATOM O O2' A C 3 51 -18.235 -22.664 44.601 1.00 60.65 702 A B O2* 1 ATOM C C1' A C 3 51 -16.935 -24.671 44.730 1.00 60.65 702 A B C1* 1 ATOM N N9 A C 3 51 -16.335 -24.920 43.420 1.00 73.91 702 A B N9 1 ATOM C C8 A C 3 51 -16.765 -25.743 42.413 1.00 73.91 702 A B C8 1 ATOM N N7 A C 3 51 -16.003 -25.716 41.347 1.00 73.91 702 A B N7 1 ATOM C C5 A C 3 51 -15.005 -24.816 41.676 1.00 73.91 702 A B C5 1 ATOM C C6 A C 3 51 -13.892 -24.337 40.965 1.00 73.91 702 A B C6 1 ATOM N N6 A C 3 51 -13.594 -24.705 39.721 1.00 73.91 702 A B N6 1 ATOM N N1 A C 3 51 -13.083 -23.453 41.587 1.00 73.91 702 A B N1 1 ATOM C C2 A C 3 51 -13.380 -23.083 42.841 1.00 73.91 702 A B C2 1 ATOM N N3 A C 3 51 -14.401 -23.458 43.609 1.00 73.91 702 A B N3 1 ATOM C C4 A C 3 51 -15.185 -24.333 42.957 1.00 73.91 702 A B C4 1 ATOM P P G C 3 52 -19.527 -22.923 48.001 1.00 57.23 703 G B P 1 ATOM O OP1 G C 3 52 -19.118 -21.495 47.992 1.00 63.54 703 G B O1P 1 ATOM O OP2 G C 3 52 -19.581 -23.662 49.286 1.00 63.54 703 G B O2P 1 ATOM O O5' G C 3 52 -20.952 -23.105 47.301 1.00 57.23 703 G B O5* 1 ATOM C C5' G C 3 52 -21.806 -21.976 47.009 1.00 57.23 703 G B C5* 1 ATOM C C4' G C 3 52 -23.090 -22.041 47.819 1.00 57.23 703 G B C4* 1 ATOM O O4' G C 3 52 -23.695 -23.352 47.664 1.00 57.23 703 G B O4* 1 ATOM C C3' G C 3 52 -22.978 -21.795 49.321 1.00 57.23 703 G B C3* 1 ATOM O O3' G C 3 52 -24.150 -21.117 49.769 1.00 57.23 703 G B O3* 1 ATOM C C2' G C 3 52 -23.013 -23.194 49.916 1.00 57.23 703 G B C2* 1 ATOM O O2' G C 3 52 -23.600 -23.170 51.198 1.00 57.23 703 G B O2* 1 ATOM C C1' G C 3 52 -23.913 -23.941 48.928 1.00 57.23 703 G B C1* 1 ATOM N N9 G C 3 52 -23.587 -25.361 48.817 1.00 63.54 703 G B N9 1 ATOM C C8 G C 3 52 -22.345 -25.899 48.582 1.00 63.54 703 G B C8 1 ATOM N N7 G C 3 52 -22.352 -27.201 48.521 1.00 63.54 703 G B N7 1 ATOM C C5 G C 3 52 -23.680 -27.550 48.731 1.00 63.54 703 G B C5 1 ATOM C C6 G C 3 52 -24.300 -28.833 48.780 1.00 63.54 703 G B C6 1 ATOM O O6 G C 3 52 -23.780 -29.954 48.645 1.00 63.54 703 G B O6 1 ATOM N N1 G C 3 52 -25.667 -28.729 49.012 1.00 63.54 703 G B N1 1 ATOM C C2 G C 3 52 -26.355 -27.555 49.182 1.00 63.54 703 G B C2 1 ATOM N N2 G C 3 52 -27.680 -27.674 49.398 1.00 63.54 703 G B N2 1 ATOM N N3 G C 3 52 -25.788 -26.352 49.146 1.00 63.54 703 G B N3 1 ATOM C C4 G C 3 52 -24.459 -26.425 48.916 1.00 63.54 703 G B C4 1 ATOM P P A C 3 53 -24.028 -19.883 50.791 1.00 58.54 704 A B P 1 ATOM O OP1 A C 3 53 -22.600 -19.702 51.126 1.00 51.76 704 A B O1P 1 ATOM O OP2 A C 3 53 -25.019 -20.044 51.884 1.00 51.76 704 A B O2P 1 ATOM O O5' A C 3 53 -24.469 -18.641 49.909 1.00 58.54 704 A B O5* 1 ATOM C C5' A C 3 53 -23.649 -18.190 48.829 1.00 58.54 704 A B C5* 1 ATOM C C4' A C 3 53 -24.507 -17.741 47.680 1.00 58.54 704 A B C4* 1 ATOM O O4' A C 3 53 -25.122 -18.898 47.050 1.00 58.54 704 A B O4* 1 ATOM C C3' A C 3 53 -25.682 -16.846 48.044 1.00 58.54 704 A B C3* 1 ATOM O O3' A C 3 53 -25.316 -15.488 48.242 1.00 58.54 704 A B O3* 1 ATOM C C2' A C 3 53 -26.621 -17.059 46.861 1.00 58.54 704 A B C2* 1 ATOM O O2' A C 3 53 -26.301 -16.306 45.699 1.00 58.54 704 A B O2* 1 ATOM C C1' A C 3 53 -26.412 -18.549 46.576 1.00 58.54 704 A B C1* 1 ATOM N N9 A C 3 53 -27.409 -19.341 47.295 1.00 51.76 704 A B N9 1 ATOM C C8 A C 3 53 -27.245 -20.233 48.322 1.00 51.76 704 A B C8 1 ATOM N N7 A C 3 53 -28.369 -20.739 48.765 1.00 51.76 704 A B N7 1 ATOM C C5 A C 3 53 -29.339 -20.144 47.972 1.00 51.76 704 A B C5 1 ATOM C C6 A C 3 53 -30.738 -20.255 47.937 1.00 51.76 704 A B C6 1 ATOM N N6 A C 3 53 -31.445 -21.030 48.751 1.00 51.76 704 A B N6 1 ATOM N N1 A C 3 53 -31.397 -19.525 47.020 1.00 51.76 704 A B N1 1 ATOM C C2 A C 3 53 -30.695 -18.739 46.200 1.00 51.76 704 A B C2 1 ATOM N N3 A C 3 53 -29.388 -18.547 46.135 1.00 51.76 704 A B N3 1 ATOM C C4 A C 3 53 -28.759 -19.289 47.059 1.00 51.76 704 A B C4 1 ATOM P P U C 3 54 -25.859 -14.701 49.542 1.00 50.04 705 U B P 1 ATOM O OP1 U C 3 54 -25.405 -13.290 49.376 1.00 59.89 705 U B O1P 1 ATOM O OP2 U C 3 54 -25.505 -15.442 50.775 1.00 59.89 705 U B O2P 1 ATOM O O5' U C 3 54 -27.446 -14.745 49.392 1.00 50.04 705 U B O5* 1 ATOM C C5' U C 3 54 -28.085 -14.042 48.314 1.00 50.04 705 U B C5* 1 ATOM C C4' U C 3 54 -29.570 -14.297 48.295 1.00 50.04 705 U B C4* 1 ATOM O O4' U C 3 54 -29.822 -15.694 48.022 1.00 50.04 705 U B O4* 1 ATOM C C3' U C 3 54 -30.369 -14.003 49.557 1.00 50.04 705 U B C3* 1 ATOM O O3' U C 3 54 -30.714 -12.623 49.661 1.00 50.04 705 U B O3* 1 ATOM C C2' U C 3 54 -31.617 -14.845 49.328 1.00 50.04 705 U B C2* 1 ATOM O O2' U C 3 54 -32.534 -14.218 48.448 1.00 50.04 705 U B O2* 1 ATOM C C1' U C 3 54 -31.038 -16.079 48.633 1.00 50.04 705 U B C1* 1 ATOM N N1 U C 3 54 -30.779 -17.161 49.599 1.00 59.89 705 U B N1 1 ATOM C C2 U C 3 54 -31.874 -17.828 50.101 1.00 59.89 705 U B C2 1 ATOM O O2 U C 3 54 -33.002 -17.614 49.717 1.00 59.89 705 U B O2 1 ATOM N N3 U C 3 54 -31.602 -18.761 51.065 1.00 59.89 705 U B N3 1 ATOM C C4 U C 3 54 -30.368 -19.109 51.555 1.00 59.89 705 U B C4 1 ATOM O O4 U C 3 54 -30.296 -19.910 52.491 1.00 59.89 705 U B O4 1 ATOM C C5 U C 3 54 -29.271 -18.413 50.953 1.00 59.89 705 U B C5 1 ATOM C C6 U C 3 54 -29.506 -17.484 50.020 1.00 59.89 705 U B C6 1 ATOM P P A C 3 55 -30.435 -11.818 51.031 1.00 44.55 706 A B P 1 ATOM O OP1 A C 3 55 -30.949 -10.445 50.815 1.00 63.74 706 A B O1P 1 ATOM O OP2 A C 3 55 -29.019 -12.016 51.444 1.00 63.74 706 A B O2P 1 ATOM O O5' A C 3 55 -31.381 -12.507 52.106 1.00 44.55 706 A B O5* 1 ATOM C C5' A C 3 55 -32.777 -12.219 52.125 1.00 44.55 706 A B C5* 1 ATOM C C4' A C 3 55 -33.493 -13.162 53.055 1.00 44.55 706 A B C4* 1 ATOM O O4' A C 3 55 -33.293 -14.522 52.601 1.00 44.55 706 A B O4* 1 ATOM C C3' A C 3 55 -33.002 -13.195 54.487 1.00 44.55 706 A B C3* 1 ATOM O O3' A C 3 55 -33.512 -12.139 55.249 1.00 44.55 706 A B O3* 1 ATOM C C2' A C 3 55 -33.463 -14.561 54.963 1.00 44.55 706 A B C2* 1 ATOM O O2' A C 3 55 -34.839 -14.591 55.269 1.00 44.55 706 A B O2* 1 ATOM C C1' A C 3 55 -33.212 -15.403 53.718 1.00 44.55 706 A B C1* 1 ATOM N N9 A C 3 55 -31.870 -15.990 53.747 1.00 63.74 706 A B N9 1 ATOM C C8 A C 3 55 -30.730 -15.546 53.116 1.00 63.74 706 A B C8 1 ATOM N N7 A C 3 55 -29.662 -16.245 53.401 1.00 63.74 706 A B N7 1 ATOM C C5 A C 3 55 -30.132 -17.225 54.260 1.00 63.74 706 A B C5 1 ATOM C C6 A C 3 55 -29.489 -18.267 54.923 1.00 63.74 706 A B C6 1 ATOM N N6 A C 3 55 -28.181 -18.500 54.826 1.00 63.74 706 A B N6 1 ATOM N N1 A C 3 55 -30.239 -19.073 55.704 1.00 63.74 706 A B N1 1 ATOM C C2 A C 3 55 -31.551 -18.826 55.803 1.00 63.74 706 A B C2 1 ATOM N N3 A C 3 55 -32.272 -17.870 55.232 1.00 63.74 706 A B N3 1 ATOM C C4 A C 3 55 -31.491 -17.093 54.465 1.00 63.74 706 A B C4 1 ATOM P P C C 3 56 -32.495 -11.233 56.071 1.00 48.31 707 C B P 1 ATOM O OP1 C C 3 56 -33.263 -10.091 56.605 1.00 51.01 707 C B O1P 1 ATOM O OP2 C C 3 56 -31.309 -11.000 55.209 1.00 51.01 707 C B O2P 1 ATOM O O5' C C 3 56 -32.046 -12.168 57.268 1.00 48.31 707 C B O5* 1 ATOM C C5' C C 3 56 -33.017 -12.748 58.152 1.00 48.31 707 C B C5* 1 ATOM C C4' C C 3 56 -32.328 -13.590 59.201 1.00 48.31 707 C B C4* 1 ATOM O O4' C C 3 56 -31.852 -14.840 58.634 1.00 48.31 707 C B O4* 1 ATOM C C3' C C 3 56 -31.082 -12.980 59.806 1.00 48.31 707 C B C3* 1 ATOM O O3' C C 3 56 -31.362 -12.020 60.789 1.00 48.31 707 C B O3* 1 ATOM C C2' C C 3 56 -30.356 -14.189 60.373 1.00 48.31 707 C B C2* 1 ATOM O O2' C C 3 56 -30.838 -14.567 61.646 1.00 48.31 707 C B O2* 1 ATOM C C1' C C 3 56 -30.686 -15.257 59.329 1.00 48.31 707 C B C1* 1 ATOM N N1 C C 3 56 -29.578 -15.413 58.369 1.00 51.01 707 C B N1 1 ATOM C C2 C C 3 56 -28.390 -16.006 58.815 1.00 51.01 707 C B C2 1 ATOM O O2 C C 3 56 -28.338 -16.449 59.972 1.00 51.01 707 C B O2 1 ATOM N N3 C C 3 56 -27.336 -16.096 57.971 1.00 51.01 707 C B N3 1 ATOM C C4 C C 3 56 -27.447 -15.657 56.717 1.00 51.01 707 C B C4 1 ATOM N N4 C C 3 56 -26.389 -15.775 55.921 1.00 51.01 707 C B N4 1 ATOM C C5 C C 3 56 -28.654 -15.081 56.226 1.00 51.01 707 C B C5 1 ATOM C C6 C C 3 56 -29.686 -14.976 57.078 1.00 51.01 707 C B C6 1 ATOM P P C C 3 57 -30.260 -10.919 61.126 1.00 60.40 708 C B P 1 ATOM O OP1 C C 3 57 -30.972 -9.872 61.897 1.00 47.28 708 C B O1P 1 ATOM O OP2 C C 3 57 -29.540 -10.566 59.879 1.00 47.28 708 C B O2P 1 ATOM O O5' C C 3 57 -29.232 -11.690 62.063 1.00 60.40 708 C B O5* 1 ATOM C C5' C C 3 57 -29.646 -12.216 63.342 1.00 60.40 708 C B C5* 1 ATOM C C4' C C 3 57 -28.494 -12.918 64.020 1.00 60.40 708 C B C4* 1 ATOM O O4' C C 3 57 -28.127 -14.085 63.246 1.00 60.40 708 C B O4* 1 ATOM C C3' C C 3 57 -27.198 -12.131 64.120 1.00 60.40 708 C B C3* 1 ATOM O O3' C C 3 57 -27.156 -11.240 65.212 1.00 60.40 708 C B O3* 1 ATOM C C2' C C 3 57 -26.152 -13.221 64.242 1.00 60.40 708 C B C2* 1 ATOM O O2' C C 3 57 -26.079 -13.729 65.555 1.00 60.40 708 C B O2* 1 ATOM C C1' C C 3 57 -26.727 -14.289 63.324 1.00 60.40 708 C B C1* 1 ATOM N N1 C C 3 57 -26.155 -14.206 61.972 1.00 47.28 708 C B N1 1 ATOM C C2 C C 3 57 -24.867 -14.712 61.761 1.00 47.28 708 C B C2 1 ATOM O O2 C C 3 57 -24.246 -15.201 62.726 1.00 47.28 708 C B O2 1 ATOM N N3 C C 3 57 -24.327 -14.651 60.520 1.00 47.28 708 C B N3 1 ATOM C C4 C C 3 57 -25.017 -14.100 59.523 1.00 47.28 708 C B C4 1 ATOM N N4 C C 3 57 -24.439 -14.040 58.326 1.00 47.28 708 C B N4 1 ATOM C C5 C C 3 57 -26.329 -13.577 59.711 1.00 47.28 708 C B C5 1 ATOM C C6 C C 3 57 -26.853 -13.647 60.939 1.00 47.28 708 C B C6 1 ATOM P P G C 3 58 -26.364 -9.856 65.047 1.00 62.91 709 G B P 1 ATOM O OP1 G C 3 58 -26.767 -8.982 66.186 1.00 52.81 709 G B O1P 1 ATOM O OP2 G C 3 58 -26.569 -9.384 63.650 1.00 52.81 709 G B O2P 1 ATOM O O5' G C 3 58 -24.833 -10.270 65.183 1.00 62.91 709 G B O5* 1 ATOM C C5' G C 3 58 -24.360 -10.897 66.377 1.00 62.91 709 G B C5* 1 ATOM C C4' G C 3 58 -22.972 -11.450 66.180 1.00 62.91 709 G B C4* 1 ATOM O O4' G C 3 58 -22.972 -12.496 65.171 1.00 62.91 709 G B O4* 1 ATOM C C3' G C 3 58 -21.904 -10.494 65.693 1.00 62.91 709 G B C3* 1 ATOM O O3' G C 3 58 -21.402 -9.669 66.726 1.00 62.91 709 G B O3* 1 ATOM C C2' G C 3 58 -20.839 -11.448 65.171 1.00 62.91 709 G B C2* 1 ATOM O O2' G C 3 58 -20.045 -11.982 66.204 1.00 62.91 709 G B O2* 1 ATOM C C1' G C 3 58 -21.687 -12.572 64.582 1.00 62.91 709 G B C1* 1 ATOM N N9 G C 3 58 -21.791 -12.429 63.133 1.00 52.81 709 G B N9 1 ATOM C C8 G C 3 58 -22.865 -12.004 62.388 1.00 52.81 709 G B C8 1 ATOM N N7 G C 3 58 -22.600 -11.933 61.107 1.00 52.81 709 G B N7 1 ATOM C C5 G C 3 58 -21.279 -12.348 61.008 1.00 52.81 709 G B C5 1 ATOM C C6 G C 3 58 -20.427 -12.474 59.873 1.00 52.81 709 G B C6 1 ATOM O O6 G C 3 58 -20.671 -12.220 58.689 1.00 52.81 709 G B O6 1 ATOM N N1 G C 3 58 -19.170 -12.946 60.227 1.00 52.81 709 G B N1 1 ATOM C C2 G C 3 58 -18.777 -13.253 61.503 1.00 52.81 709 G B C2 1 ATOM N N2 G C 3 58 -17.528 -13.713 61.646 1.00 52.81 709 G B N2 1 ATOM N N3 G C 3 58 -19.549 -13.126 62.564 1.00 52.81 709 G B N3 1 ATOM C C4 G C 3 58 -20.775 -12.674 62.246 1.00 52.81 709 G B C4 1 ATOM P P G C 3 59 -20.711 -8.263 66.348 1.00 81.60 710 G B P 1 ATOM O OP1 G C 3 59 -20.319 -7.645 67.657 1.00 58.05 710 G B O1P 1 ATOM O OP2 G C 3 59 -21.602 -7.505 65.417 1.00 58.05 710 G B O2P 1 ATOM O O5' G C 3 59 -19.396 -8.680 65.545 1.00 81.60 710 G B O5* 1 ATOM C C5' G C 3 59 -18.291 -9.274 66.241 1.00 81.60 710 G B C5* 1 ATOM C C4' G C 3 59 -17.140 -9.551 65.304 1.00 81.60 710 G B C4* 1 ATOM O O4' G C 3 59 -17.510 -10.569 64.343 1.00 81.60 710 G B O4* 1 ATOM C C3' G C 3 59 -16.616 -8.414 64.446 1.00 81.60 710 G B C3* 1 ATOM O O3' G C 3 59 -15.761 -7.519 65.143 1.00 81.60 710 G B O3* 1 ATOM C C2' G C 3 59 -15.870 -9.165 63.352 1.00 81.60 710 G B C2* 1 ATOM O O2' G C 3 59 -14.589 -9.602 63.745 1.00 81.60 710 G B O2* 1 ATOM C C1' G C 3 59 -16.767 -10.382 63.151 1.00 81.60 710 G B C1* 1 ATOM N N9 G C 3 59 -17.681 -10.142 62.038 1.00 58.05 710 G B N9 1 ATOM C C8 G C 3 59 -19.031 -9.878 62.084 1.00 58.05 710 G B C8 1 ATOM N N7 G C 3 59 -19.548 -9.664 60.904 1.00 58.05 710 G B N7 1 ATOM C C5 G C 3 59 -18.477 -9.806 60.032 1.00 58.05 710 G B C5 1 ATOM C C6 G C 3 59 -18.421 -9.693 58.623 1.00 58.05 710 G B C6 1 ATOM O O6 G C 3 59 -19.338 -9.436 57.835 1.00 58.05 710 G B O6 1 ATOM N N1 G C 3 59 -17.134 -9.914 58.142 1.00 58.05 710 G B N1 1 ATOM C C2 G C 3 59 -16.043 -10.210 58.920 1.00 58.05 710 G B C2 1 ATOM N N2 G C 3 59 -14.883 -10.394 58.274 1.00 58.05 710 G B N2 1 ATOM N N3 G C 3 59 -16.084 -10.319 60.232 1.00 58.05 710 G B N3 1 ATOM C C4 G C 3 59 -17.324 -10.108 60.716 1.00 58.05 710 G B C4 1 ATOM P P G C 3 60 -15.698 -5.971 64.688 1.00 65.85 711 G B P 1 ATOM O OP1 G C 3 60 -14.905 -5.240 65.729 1.00 49.50 711 G B O1P 1 ATOM O OP2 G C 3 60 -17.091 -5.527 64.380 1.00 49.50 711 G B O2P 1 ATOM O O5' G C 3 60 -14.861 -6.004 63.330 1.00 65.85 711 G B O5* 1 ATOM C C5' G C 3 60 -13.532 -6.519 63.331 1.00 65.85 711 G B C5* 1 ATOM C C4' G C 3 60 -13.053 -6.770 61.930 1.00 65.85 711 G B C4* 1 ATOM O O4' G C 3 60 -13.971 -7.658 61.248 1.00 65.85 711 G B O4* 1 ATOM C C3' G C 3 60 -12.965 -5.583 60.996 1.00 65.85 711 G B C3* 1 ATOM O O3' G C 3 60 -11.823 -4.781 61.223 1.00 65.85 711 G B O3* 1 ATOM C C2' G C 3 60 -12.961 -6.249 59.624 1.00 65.85 711 G B C2* 1 ATOM O O2' G C 3 60 -11.713 -6.761 59.207 1.00 65.85 711 G B O2* 1 ATOM C C1' G C 3 60 -13.913 -7.414 59.853 1.00 65.85 711 G B C1* 1 ATOM N N9 G C 3 60 -15.246 -7.099 59.352 1.00 49.50 711 G B N9 1 ATOM C C8 G C 3 60 -16.399 -6.876 60.068 1.00 49.50 711 G B C8 1 ATOM N N7 G C 3 60 -17.430 -6.628 59.308 1.00 49.50 711 G B N7 1 ATOM C C5 G C 3 60 -16.923 -6.686 58.018 1.00 49.50 711 G B C5 1 ATOM C C6 G C 3 60 -17.564 -6.512 56.772 1.00 49.50 711 G B C6 1 ATOM O O6 G C 3 60 -18.749 -6.246 56.553 1.00 49.50 711 G B O6 1 ATOM N N1 G C 3 60 -16.678 -6.676 55.709 1.00 49.50 711 G B N1 1 ATOM C C2 G C 3 60 -15.343 -6.960 55.830 1.00 49.50 711 G B C2 1 ATOM N N2 G C 3 60 -14.649 -7.087 54.691 1.00 49.50 711 G B N2 1 ATOM N N3 G C 3 60 -14.731 -7.112 56.988 1.00 49.50 711 G B N3 1 ATOM C C4 G C 3 60 -15.579 -6.969 58.031 1.00 49.50 711 G B C4 1 ATOM P P A C 3 61 -11.917 -3.195 60.971 1.00 54.65 712 A B P 1 ATOM O OP1 A C 3 61 -10.747 -2.561 61.648 1.00 50.48 712 A B O1P 1 ATOM O OP2 A C 3 61 -13.293 -2.740 61.320 1.00 50.48 712 A B O2P 1 ATOM O O5' A C 3 61 -11.702 -3.069 59.397 1.00 54.65 712 A B O5* 1 ATOM C C5' A C 3 61 -10.501 -3.562 58.804 1.00 54.65 712 A B C5* 1 ATOM C C4' A C 3 61 -10.644 -3.626 57.313 1.00 54.65 712 A B C4* 1 ATOM O O4' A C 3 61 -11.689 -4.556 56.956 1.00 54.65 712 A B O4* 1 ATOM C C3' A C 3 61 -11.060 -2.336 56.646 1.00 54.65 712 A B C3* 1 ATOM O O3' A C 3 61 -9.966 -1.465 56.459 1.00 54.65 712 A B O3* 1 ATOM C C2' A C 3 61 -11.660 -2.822 55.338 1.00 54.65 712 A B C2* 1 ATOM O O2' A C 3 61 -10.670 -3.151 54.387 1.00 54.65 712 A B O2* 1 ATOM C C1' A C 3 61 -12.359 -4.099 55.791 1.00 54.65 712 A B C1* 1 ATOM N N9 A C 3 61 -13.765 -3.859 56.131 1.00 50.48 712 A B N9 1 ATOM C C8 A C 3 61 -14.314 -3.722 57.383 1.00 50.48 712 A B C8 1 ATOM N N7 A C 3 61 -15.607 -3.532 57.373 1.00 50.48 712 A B N7 1 ATOM C C5 A C 3 61 -15.933 -3.541 56.028 1.00 50.48 712 A B C5 1 ATOM C C6 A C 3 61 -17.148 -3.401 55.368 1.00 50.48 712 A B C6 1 ATOM N N6 A C 3 61 -18.302 -3.220 56.004 1.00 50.48 712 A B N6 1 ATOM N N1 A C 3 61 -17.147 -3.456 54.021 1.00 50.48 712 A B N1 1 ATOM C C2 A C 3 61 -15.982 -3.640 53.397 1.00 50.48 712 A B C2 1 ATOM N N3 A C 3 61 -14.763 -3.788 53.911 1.00 50.48 712 A B N3 1 ATOM C C4 A C 3 61 -14.810 -3.730 55.251 1.00 50.48 712 A B C4 1 ATOM P P G C 3 62 -10.190 0.110 56.635 1.00 65.86 713 G B P 1 ATOM O OP1 G C 3 62 -8.856 0.774 56.659 1.00 43.69 713 G B O1P 1 ATOM O OP2 G C 3 62 -11.148 0.317 57.768 1.00 43.69 713 G B O2P 1 ATOM O O5' G C 3 62 -10.901 0.513 55.273 1.00 65.86 713 G B O5* 1 ATOM C C5' G C 3 62 -10.249 0.289 54.018 1.00 65.86 713 G B C5* 1 ATOM C C4' G C 3 62 -11.229 0.464 52.890 1.00 65.86 713 G B C4* 1 ATOM O O4' G C 3 62 -12.285 -0.524 53.009 1.00 65.86 713 G B O4* 1 ATOM C C3' G C 3 62 -11.977 1.782 52.837 1.00 65.86 713 G B C3* 1 ATOM O O3' G C 3 62 -11.196 2.813 52.250 1.00 65.86 713 G B O3* 1 ATOM C C2' G C 3 62 -13.196 1.418 52.004 1.00 65.86 713 G B C2* 1 ATOM O O2' G C 3 62 -12.866 1.339 50.632 1.00 65.86 713 G B O2* 1 ATOM C C1' G C 3 62 -13.495 0.005 52.500 1.00 65.86 713 G B C1* 1 ATOM N N9 G C 3 62 -14.500 -0.024 53.560 1.00 43.69 713 G B N9 1 ATOM C C8 G C 3 62 -14.279 0.064 54.914 1.00 43.69 713 G B C8 1 ATOM N N7 G C 3 62 -15.380 0.042 55.619 1.00 43.69 713 G B N7 1 ATOM C C5 G C 3 62 -16.396 -0.064 54.678 1.00 43.69 713 G B C5 1 ATOM C C6 G C 3 62 -17.802 -0.120 54.846 1.00 43.69 713 G B C6 1 ATOM O O6 G C 3 62 -18.448 -0.042 55.893 1.00 43.69 713 G B O6 1 ATOM N N1 G C 3 62 -18.462 -0.266 53.634 1.00 43.69 713 G B N1 1 ATOM C C2 G C 3 62 -17.855 -0.325 52.407 1.00 43.69 713 G B C2 1 ATOM N N2 G C 3 62 -18.678 -0.476 51.353 1.00 43.69 713 G B N2 1 ATOM N N3 G C 3 62 -16.540 -0.243 52.224 1.00 43.69 713 G B N3 1 ATOM C C4 G C 3 62 -15.875 -0.121 53.399 1.00 43.69 713 G B C4 1 ATOM P P G C 3 63 -11.432 4.344 52.698 1.00 56.39 714 G B P 1 ATOM O OP1 G C 3 63 -10.213 5.112 52.343 1.00 39.22 714 G B O1P 1 ATOM O OP2 G C 3 63 -11.954 4.400 54.093 1.00 39.22 714 G B O2P 1 ATOM O O5' G C 3 63 -12.592 4.843 51.730 1.00 56.39 714 G B O5* 1 ATOM C C5' G C 3 63 -12.378 4.889 50.310 1.00 56.39 714 G B C5* 1 ATOM C C4' G C 3 63 -13.694 4.880 49.583 1.00 56.39 714 G B C4* 1 ATOM O O4' G C 3 63 -14.448 3.709 49.974 1.00 56.39 714 G B O4* 1 ATOM C C3' G C 3 63 -14.632 6.037 49.866 1.00 56.39 714 G B C3* 1 ATOM O O3' G C 3 63 -14.299 7.143 49.051 1.00 56.39 714 G B O3* 1 ATOM C C2' G C 3 63 -15.978 5.446 49.489 1.00 56.39 714 G B C2* 1 ATOM O O2' G C 3 63 -16.136 5.418 48.088 1.00 56.39 714 G B O2* 1 ATOM C C1' G C 3 63 -15.828 4.008 49.980 1.00 56.39 714 G B C1* 1 ATOM N N9 G C 3 63 -16.321 3.847 51.343 1.00 39.22 714 G B N9 1 ATOM C C8 G C 3 63 -15.635 4.101 52.508 1.00 39.22 714 G B C8 1 ATOM N N7 G C 3 63 -16.359 3.908 53.578 1.00 39.22 714 G B N7 1 ATOM C C5 G C 3 63 -17.595 3.502 53.094 1.00 39.22 714 G B C5 1 ATOM C C6 G C 3 63 -18.766 3.178 53.779 1.00 39.22 714 G B C6 1 ATOM O O6 G C 3 63 -18.968 3.207 54.991 1.00 39.22 714 G B O6 1 ATOM N N1 G C 3 63 -19.787 2.798 52.914 1.00 39.22 714 G B N1 1 ATOM C C2 G C 3 63 -19.690 2.757 51.557 1.00 39.22 714 G B C2 1 ATOM N N2 G C 3 63 -20.789 2.373 50.902 1.00 39.22 714 G B N2 1 ATOM N N3 G C 3 63 -18.597 3.071 50.890 1.00 39.22 714 G B N3 1 ATOM C C4 G C 3 63 -17.589 3.436 51.719 1.00 39.22 714 G B C4 1 ATOM P P A C 3 64 -14.583 8.635 49.570 1.00 51.72 715 A B P 1 ATOM O OP1 A C 3 64 -13.869 9.480 48.587 1.00 42.39 715 A B O1P 1 ATOM O OP2 A C 3 64 -14.270 8.757 51.009 1.00 42.39 715 A B O2P 1 ATOM O O5' A C 3 64 -16.163 8.824 49.413 1.00 51.72 715 A B O5* 1 ATOM C C5' A C 3 64 -16.787 8.863 48.107 1.00 51.72 715 A B C5* 1 ATOM C C4' A C 3 64 -18.284 8.656 48.223 1.00 51.72 715 A B C4* 1 ATOM O O4' A C 3 64 -18.551 7.377 48.846 1.00 51.72 715 A B O4* 1 ATOM C C3' A C 3 64 -19.039 9.646 49.091 1.00 51.72 715 A B C3* 1 ATOM O O3' A C 3 64 -19.398 10.803 48.382 1.00 51.72 715 A B O3* 1 ATOM C C2' A C 3 64 -20.283 8.873 49.490 1.00 51.72 715 A B C2* 1 ATOM O O2' A C 3 64 -21.267 8.909 48.481 1.00 51.72 715 A B O2* 1 ATOM C C1' A C 3 64 -19.727 7.461 49.636 1.00 51.72 715 A B C1* 1 ATOM N N9 A C 3 64 -19.357 7.205 51.023 1.00 42.39 715 A B N9 1 ATOM C C8 A C 3 64 -18.137 7.423 51.613 1.00 42.39 715 A B C8 1 ATOM N N7 A C 3 64 -18.105 7.116 52.885 1.00 42.39 715 A B N7 1 ATOM C C5 A C 3 64 -19.385 6.660 53.150 1.00 42.39 715 A B C5 1 ATOM C C6 A C 3 64 -19.987 6.190 54.320 1.00 42.39 715 A B C6 1 ATOM N N6 A C 3 64 -19.342 6.082 55.484 1.00 42.39 715 A B N6 1 ATOM N N1 A C 3 64 -21.290 5.825 54.258 1.00 42.39 715 A B N1 1 ATOM C C2 A C 3 64 -21.925 5.931 53.083 1.00 42.39 715 A B C2 1 ATOM N N3 A C 3 64 -21.462 6.358 51.908 1.00 42.39 715 A B N3 1 ATOM C C4 A C 3 64 -20.169 6.710 52.013 1.00 42.39 715 A B C4 1 ATOM P P A C 3 65 -19.637 12.168 49.181 1.00 39.25 716 A B P 1 ATOM O OP1 A C 3 65 -19.770 13.189 48.105 1.00 39.50 716 A B O1P 1 ATOM O OP2 A C 3 65 -18.596 12.328 50.244 1.00 39.50 716 A B O2P 1 ATOM O O5' A C 3 65 -21.040 11.967 49.907 1.00 39.25 716 A B O5* 1 ATOM C C5' A C 3 65 -22.242 12.016 49.148 1.00 39.25 716 A B C5* 1 ATOM C C4' A C 3 65 -23.403 11.524 49.960 1.00 39.25 716 A B C4* 1 ATOM O O4' A C 3 65 -23.103 10.199 50.458 1.00 39.25 716 A B O4* 1 ATOM C C3' A C 3 65 -23.778 12.307 51.205 1.00 39.25 716 A B C3* 1 ATOM O O3' A C 3 65 -24.590 13.438 50.932 1.00 39.25 716 A B O3* 1 ATOM C C2' A C 3 65 -24.555 11.266 51.993 1.00 39.25 716 A B C2* 1 ATOM O O2' A C 3 65 -25.856 11.121 51.459 1.00 39.25 716 A B O2* 1 ATOM C C1' A C 3 65 -23.751 9.999 51.701 1.00 39.25 716 A B C1* 1 ATOM N N9 A C 3 65 -22.736 9.743 52.727 1.00 39.50 716 A B N9 1 ATOM C C8 A C 3 65 -21.381 9.968 52.657 1.00 39.50 716 A B C8 1 ATOM N N7 A C 3 65 -20.735 9.660 53.758 1.00 39.50 716 A B N7 1 ATOM C C5 A C 3 65 -21.728 9.193 54.607 1.00 39.50 716 A B C5 1 ATOM C C6 A C 3 65 -21.696 8.716 55.929 1.00 39.50 716 A B C6 1 ATOM N N6 A C 3 65 -20.581 8.625 56.649 1.00 39.50 716 A B N6 1 ATOM N N1 A C 3 65 -22.866 8.331 56.491 1.00 39.50 716 A B N1 1 ATOM C C2 A C 3 65 -23.986 8.417 55.764 1.00 39.50 716 A B C2 1 ATOM N N3 A C 3 65 -24.143 8.844 54.514 1.00 39.50 716 A B N3 1 ATOM C C4 A C 3 65 -22.965 9.228 53.985 1.00 39.50 716 A B C4 1 ATOM P P C C 3 66 -24.534 14.715 51.918 1.00 47.15 717 C B P 1 ATOM O OP1 C C 3 66 -25.360 15.768 51.255 1.00 45.32 717 C B O1P 1 ATOM O OP2 C C 3 66 -23.117 15.010 52.275 1.00 45.32 717 C B O2P 1 ATOM O O5' C C 3 66 -25.264 14.241 53.256 1.00 47.15 717 C B O5* 1 ATOM C C5' C C 3 66 -26.626 13.816 53.213 1.00 47.15 717 C B C5* 1 ATOM C C4' C C 3 66 -26.980 13.008 54.439 1.00 47.15 717 C B C4* 1 ATOM O O4' C C 3 66 -25.898 12.100 54.745 1.00 47.15 717 C B O4* 1 ATOM C C3' C C 3 66 -27.308 13.752 55.726 1.00 47.15 717 C B C3* 1 ATOM O O3' C C 3 66 -28.399 13.121 56.364 1.00 47.15 717 C B O3* 1 ATOM C C2' C C 3 66 -26.087 13.532 56.601 1.00 47.15 717 C B C2* 1 ATOM O O2' C C 3 66 -26.457 13.427 57.963 1.00 47.15 717 C B O2* 1 ATOM C C1' C C 3 66 -25.589 12.176 56.118 1.00 47.15 717 C B C1* 1 ATOM N N1 C C 3 66 -24.135 12.039 56.290 1.00 45.32 717 C B N1 1 ATOM C C2 C C 3 66 -23.658 11.389 57.430 1.00 45.32 717 C B C2 1 ATOM O O2 C C 3 66 -24.473 10.888 58.219 1.00 45.32 717 C B O2 1 ATOM N N3 C C 3 66 -22.326 11.315 57.639 1.00 45.32 717 C B N3 1 ATOM C C4 C C 3 66 -21.482 11.831 56.744 1.00 45.32 717 C B C4 1 ATOM N N4 C C 3 66 -20.180 11.733 56.988 1.00 45.32 717 C B N4 1 ATOM C C5 C C 3 66 -21.939 12.469 55.558 1.00 45.32 717 C B C5 1 ATOM C C6 C C 3 66 -23.261 12.554 55.372 1.00 45.32 717 C B C6 1 ATOM P P G C 3 67 -29.821 13.860 56.438 1.00 50.34 718 G B P 1 ATOM O OP1 G C 3 67 -29.922 14.919 55.407 1.00 53.69 718 G B O1P 1 ATOM O OP2 G C 3 67 -30.082 14.208 57.858 1.00 53.69 718 G B O2P 1 ATOM O O5' G C 3 67 -30.798 12.703 55.959 1.00 50.34 718 G B O5* 1 ATOM C C5' G C 3 67 -32.155 12.719 56.339 1.00 50.34 718 G B C5* 1 ATOM C C4' G C 3 67 -32.688 11.314 56.481 1.00 50.34 718 G B C4* 1 ATOM O O4' G C 3 67 -31.693 10.396 56.992 1.00 50.34 718 G B O4* 1 ATOM C C3' G C 3 67 -33.812 11.289 57.488 1.00 50.34 718 G B C3* 1 ATOM O O3' G C 3 67 -34.997 11.680 56.819 1.00 50.34 718 G B O3* 1 ATOM C C2' G C 3 67 -33.784 9.858 58.011 1.00 50.34 718 G B C2* 1 ATOM O O2' G C 3 67 -34.503 8.979 57.170 1.00 50.34 718 G B O2* 1 ATOM C C1' G C 3 67 -32.283 9.535 57.954 1.00 50.34 718 G B C1* 1 ATOM N N9 G C 3 67 -31.550 9.710 59.208 1.00 53.69 718 G B N9 1 ATOM C C8 G C 3 67 -30.382 10.424 59.374 1.00 53.69 718 G B C8 1 ATOM N N7 G C 3 67 -29.936 10.412 60.601 1.00 53.69 718 G B N7 1 ATOM C C5 G C 3 67 -30.860 9.646 61.295 1.00 53.69 718 G B C5 1 ATOM C C6 G C 3 67 -30.902 9.294 62.659 1.00 53.69 718 G B C6 1 ATOM O O6 G C 3 67 -30.105 9.600 63.552 1.00 53.69 718 G B O6 1 ATOM N N1 G C 3 67 -32.008 8.504 62.951 1.00 53.69 718 G B N1 1 ATOM C C2 G C 3 67 -32.954 8.099 62.039 1.00 53.69 718 G B C2 1 ATOM N N2 G C 3 67 -33.941 7.321 62.518 1.00 53.69 718 G B N2 1 ATOM N N3 G C 3 67 -32.932 8.428 60.755 1.00 53.69 718 G B N3 1 ATOM C C4 G C 3 67 -31.864 9.199 60.453 1.00 53.69 718 G B C4 1 ATOM P P C C 3 68 -35.532 13.184 56.984 1.00 50.22 719 C B P 1 ATOM O OP1 C C 3 68 -36.673 13.326 56.038 1.00 49.44 719 C B O1P 1 ATOM O OP2 C C 3 68 -34.409 14.158 56.932 1.00 49.44 719 C B O2P 1 ATOM O O5' C C 3 68 -36.121 13.174 58.455 1.00 50.22 719 C B O5* 1 ATOM C C5' C C 3 68 -37.111 12.216 58.817 1.00 50.22 719 C B C5* 1 ATOM C C4' C C 3 68 -37.167 12.082 60.305 1.00 50.22 719 C B C4* 1 ATOM O O4' C C 3 68 -35.941 11.501 60.783 1.00 50.22 719 C B O4* 1 ATOM C C3' C C 3 68 -37.277 13.396 61.051 1.00 50.22 719 C B C3* 1 ATOM O O3' C C 3 68 -38.640 13.755 61.137 1.00 50.22 719 C B O3* 1 ATOM C C2' C C 3 68 -36.704 13.068 62.424 1.00 50.22 719 C B C2* 1 ATOM O O2' C C 3 68 -37.685 12.544 63.291 1.00 50.22 719 C B O2* 1 ATOM C C1' C C 3 68 -35.699 11.962 62.095 1.00 50.22 719 C B C1* 1 ATOM N N1 C C 3 68 -34.275 12.294 62.234 1.00 49.44 719 C B N1 1 ATOM C C2 C C 3 68 -33.689 12.164 63.493 1.00 49.44 719 C B C2 1 ATOM O O2 C C 3 68 -34.401 11.834 64.453 1.00 49.44 719 C B O2 1 ATOM N N3 C C 3 68 -32.372 12.396 63.638 1.00 49.44 719 C B N3 1 ATOM C C4 C C 3 68 -31.640 12.750 62.586 1.00 49.44 719 C B C4 1 ATOM N N4 C C 3 68 -30.329 12.930 62.779 1.00 49.44 719 C B N4 1 ATOM C C5 C C 3 68 -32.217 12.927 61.290 1.00 49.44 719 C B C5 1 ATOM C C6 C C 3 68 -33.527 12.694 61.163 1.00 49.44 719 C B C6 1 ATOM P P C C 3 69 -39.114 15.175 60.581 1.00 50.77 720 C B P 1 ATOM O OP1 C C 3 69 -40.586 15.253 60.800 1.00 33.51 720 C B O1P 1 ATOM O OP2 C C 3 69 -38.568 15.300 59.202 1.00 33.51 720 C B O2P 1 ATOM O O5' C C 3 69 -38.360 16.205 61.534 1.00 50.77 720 C B O5* 1 ATOM C C5' C C 3 69 -38.635 16.249 62.943 1.00 50.77 720 C B C5* 1 ATOM C C4' C C 3 69 -37.571 17.050 63.651 1.00 50.77 720 C B C4* 1 ATOM O O4' C C 3 69 -36.317 16.330 63.619 1.00 50.77 720 C B O4* 1 ATOM C C3' C C 3 69 -37.266 18.396 63.022 1.00 50.77 720 C B C3* 1 ATOM O O3' C C 3 69 -38.172 19.377 63.507 1.00 50.77 720 C B O3* 1 ATOM C C2' C C 3 69 -35.816 18.649 63.423 1.00 50.77 720 C B C2* 1 ATOM O O2' C C 3 69 -35.677 19.231 64.706 1.00 50.77 720 C B O2* 1 ATOM C C1' C C 3 69 -35.242 17.229 63.429 1.00 50.77 720 C B C1* 1 ATOM N N1 C C 3 69 -34.585 16.848 62.171 1.00 33.51 720 C B N1 1 ATOM C C2 C C 3 69 -33.193 16.979 62.043 1.00 33.51 720 C B C2 1 ATOM O O2 C C 3 69 -32.540 17.428 62.988 1.00 33.51 720 C B O2 1 ATOM N N3 C C 3 69 -32.597 16.605 60.886 1.00 33.51 720 C B N3 1 ATOM C C4 C C 3 69 -33.338 16.116 59.885 1.00 33.51 720 C B C4 1 ATOM N N4 C C 3 69 -32.715 15.748 58.764 1.00 33.51 720 C B N4 1 ATOM C C5 C C 3 69 -34.752 15.979 59.987 1.00 33.51 720 C B C5 1 ATOM C C6 C C 3 69 -35.328 16.356 61.132 1.00 33.51 720 C B C6 1 ATOM P P G C 3 70 -38.566 20.633 62.584 1.00 54.87 721 G B P 1 ATOM O OP1 G C 3 70 -37.414 21.585 62.597 1.00 55.21 721 G B O1P 1 ATOM O OP2 G C 3 70 -39.916 21.087 63.013 1.00 55.21 721 G B O2P 1 ATOM O O5' G C 3 70 -38.709 20.060 61.108 1.00 54.87 721 G B O5* 1 ATOM C C5' G C 3 70 -39.310 20.858 60.090 1.00 54.87 721 G B C5* 1 ATOM C C4' G C 3 70 -38.819 20.436 58.737 1.00 54.87 721 G B C4* 1 ATOM O O4' G C 3 70 -37.412 20.768 58.606 1.00 54.87 721 G B O4* 1 ATOM C C3' G C 3 70 -38.962 18.957 58.410 1.00 54.87 721 G B C3* 1 ATOM O O3' G C 3 70 -39.363 18.810 57.061 1.00 54.87 721 G B O3* 1 ATOM C C2' G C 3 70 -37.545 18.416 58.583 1.00 54.87 721 G B C2* 1 ATOM O O2' G C 3 70 -37.271 17.322 57.728 1.00 54.87 721 G B O2* 1 ATOM C C1' G C 3 70 -36.684 19.625 58.208 1.00 54.87 721 G B C1* 1 ATOM N N9 G C 3 70 -35.408 19.645 58.914 1.00 55.21 721 G B N9 1 ATOM C C8 G C 3 70 -35.215 20.005 60.225 1.00 55.21 721 G B C8 1 ATOM N N7 G C 3 70 -33.968 19.928 60.601 1.00 55.21 721 G B N7 1 ATOM C C5 G C 3 70 -33.291 19.494 59.472 1.00 55.21 721 G B C5 1 ATOM C C6 G C 3 70 -31.917 19.235 59.283 1.00 55.21 721 G B C6 1 ATOM O O6 G C 3 70 -30.988 19.345 60.105 1.00 55.21 721 G B O6 1 ATOM N N1 G C 3 70 -31.655 18.809 57.986 1.00 55.21 721 G B N1 1 ATOM C C2 G C 3 70 -32.597 18.655 56.997 1.00 55.21 721 G B C2 1 ATOM N N2 G C 3 70 -32.137 18.231 55.817 1.00 55.21 721 G B N2 1 ATOM N N3 G C 3 70 -33.890 18.898 57.160 1.00 55.21 721 G B N3 1 ATOM C C4 G C 3 70 -34.165 19.312 58.416 1.00 55.21 721 G B C4 1 ATOM P P A C 3 71 -40.901 18.551 56.719 1.00 77.32 722 A B P 1 ATOM O OP1 A C 3 71 -41.547 17.924 57.881 1.00 42.04 722 A B O1P 1 ATOM O OP2 A C 3 71 -40.963 17.904 55.397 1.00 42.04 722 A B O2P 1 ATOM O O5' A C 3 71 -41.526 20.004 56.617 1.00 77.32 722 A B O5* 1 ATOM C C5' A C 3 71 -41.072 20.931 55.630 1.00 77.32 722 A B C5* 1 ATOM C C4' A C 3 71 -41.386 22.333 56.069 1.00 77.32 722 A B C4* 1 ATOM O O4' A C 3 71 -40.776 22.596 57.353 1.00 77.32 722 A B O4* 1 ATOM C C3' A C 3 71 -40.867 23.399 55.133 1.00 77.32 722 A B C3* 1 ATOM O O3' A C 3 71 -41.913 23.638 54.192 1.00 77.32 722 A B O3* 1 ATOM C C2' A C 3 71 -40.649 24.602 56.059 1.00 77.32 722 A B C2* 1 ATOM O O2' A C 3 71 -41.798 25.407 56.248 1.00 77.32 722 A B O2* 1 ATOM C C1' A C 3 71 -40.339 23.936 57.403 1.00 77.32 722 A B C1* 1 ATOM N N9 A C 3 71 -38.946 23.942 57.854 1.00 42.04 722 A B N9 1 ATOM C C8 A C 3 71 -38.463 24.462 59.035 1.00 42.04 722 A B C8 1 ATOM N N7 A C 3 71 -37.176 24.272 59.210 1.00 42.04 722 A B N7 1 ATOM C C5 A C 3 71 -36.786 23.596 58.067 1.00 42.04 722 A B C5 1 ATOM C C6 A C 3 71 -35.557 23.106 57.658 1.00 42.04 722 A B C6 1 ATOM N N6 A C 3 71 -34.444 23.209 58.397 1.00 42.04 722 A B N6 1 ATOM N N1 A C 3 71 -35.497 22.494 56.455 1.00 42.04 722 A B N1 1 ATOM C C2 A C 3 71 -36.619 22.381 55.735 1.00 42.04 722 A B C2 1 ATOM N N3 A C 3 71 -37.845 22.791 56.019 1.00 42.04 722 A B N3 1 ATOM C C4 A C 3 71 -37.861 23.401 57.214 1.00 42.04 722 A B C4 1 ATOM P P U C 3 72 -41.811 23.067 52.691 1.00 123.28 723 U B P 1 ATOM O OP1 U C 3 72 -42.913 22.089 52.526 1.00 147.48 723 U B O1P 1 ATOM O OP2 U C 3 72 -40.410 22.649 52.427 1.00 147.48 723 U B O2P 1 ATOM O O5' U C 3 72 -42.160 24.340 51.795 1.00 123.28 723 U B O5* 1 ATOM C C5' U C 3 72 -41.708 25.653 52.194 1.00 123.28 723 U B C5* 1 ATOM C C4' U C 3 72 -42.881 26.549 52.525 1.00 123.28 723 U B C4* 1 ATOM O O4' U C 3 72 -44.012 25.767 53.005 1.00 123.28 723 U B O4* 1 ATOM C C3' U C 3 72 -42.612 27.550 53.639 1.00 123.28 723 U B C3* 1 ATOM O O3' U C 3 72 -41.960 28.723 53.186 1.00 123.28 723 U B O3* 1 ATOM C C2' U C 3 72 -44.013 27.848 54.157 1.00 123.28 723 U B C2* 1 ATOM O O2' U C 3 72 -44.699 28.796 53.355 1.00 123.28 723 U B O2* 1 ATOM C C1' U C 3 72 -44.696 26.480 54.030 1.00 123.28 723 U B C1* 1 ATOM N N1 U C 3 72 -44.694 25.653 55.261 1.00 147.48 723 U B N1 1 ATOM C C2 U C 3 72 -44.784 26.285 56.514 1.00 147.48 723 U B C2 1 ATOM O O2 U C 3 72 -44.893 27.493 56.663 1.00 147.48 723 U B O2 1 ATOM N N3 U C 3 72 -44.745 25.435 57.595 1.00 147.48 723 U B N3 1 ATOM C C4 U C 3 72 -44.637 24.064 57.576 1.00 147.48 723 U B C4 1 ATOM O O4 U C 3 72 -44.552 23.453 58.644 1.00 147.48 723 U B O4 1 ATOM C C5 U C 3 72 -44.573 23.485 56.268 1.00 147.48 723 U B C5 1 ATOM C C6 U C 3 72 -44.603 24.275 55.185 1.00 147.48 723 U B C6 1 ATOM P P G C 3 73 -40.379 28.903 53.420 1.00 51.51 724 G B P 1 ATOM O OP1 G C 3 73 -40.120 30.360 53.559 1.00 53.74 724 G B O1P 1 ATOM O OP2 G C 3 73 -39.680 28.135 52.348 1.00 53.74 724 G B O2P 1 ATOM O O5' G C 3 73 -40.058 28.240 54.838 1.00 51.51 724 G B O5* 1 ATOM C C5' G C 3 73 -40.417 28.899 56.065 1.00 51.51 724 G B C5* 1 ATOM C C4' G C 3 73 -39.274 28.854 57.071 1.00 51.51 724 G B C4* 1 ATOM O O4' G C 3 73 -38.877 27.474 57.291 1.00 51.51 724 G B O4* 1 ATOM C C3' G C 3 73 -37.963 29.556 56.735 1.00 51.51 724 G B C3* 1 ATOM O O3' G C 3 73 -37.948 30.974 56.949 1.00 51.51 724 G B O3* 1 ATOM C C2' G C 3 73 -36.982 28.843 57.661 1.00 51.51 724 G B C2* 1 ATOM O O2' G C 3 73 -37.039 29.298 58.999 1.00 51.51 724 G B O2* 1 ATOM C C1' G C 3 73 -37.494 27.408 57.609 1.00 51.51 724 G B C1* 1 ATOM N N9 G C 3 73 -36.796 26.654 56.566 1.00 53.74 724 G B N9 1 ATOM C C8 G C 3 73 -37.328 26.177 55.392 1.00 53.74 724 G B C8 1 ATOM N N7 G C 3 73 -36.442 25.608 54.622 1.00 53.74 724 G B N7 1 ATOM C C5 G C 3 73 -35.254 25.701 55.332 1.00 53.74 724 G B C5 1 ATOM C C6 G C 3 73 -33.953 25.270 54.989 1.00 53.74 724 G B C6 1 ATOM O O6 G C 3 73 -33.581 24.723 53.955 1.00 53.74 724 G B O6 1 ATOM N N1 G C 3 73 -33.035 25.539 55.998 1.00 53.74 724 G B N1 1 ATOM C C2 G C 3 73 -33.331 26.148 57.185 1.00 53.74 724 G B C2 1 ATOM N N2 G C 3 73 -32.301 26.294 58.041 1.00 53.74 724 G B N2 1 ATOM N N3 G C 3 73 -34.545 26.579 57.516 1.00 53.74 724 G B N3 1 ATOM C C4 G C 3 73 -35.453 26.321 56.544 1.00 53.74 724 G B C4 1 ATOM P P G C 3 74 -36.848 31.880 56.177 1.00 47.77 725 G B P 1 ATOM O OP1 G C 3 74 -36.992 33.292 56.602 1.00 36.61 725 G B O1P 1 ATOM O OP2 G C 3 74 -36.889 31.548 54.728 1.00 36.61 725 G B O2P 1 ATOM O O5' G C 3 74 -35.450 31.404 56.774 1.00 47.77 725 G B O5* 1 ATOM C C5' G C 3 74 -35.117 31.666 58.149 1.00 47.77 725 G B C5* 1 ATOM C C4' G C 3 74 -33.699 31.240 58.440 1.00 47.77 725 G B C4* 1 ATOM O O4' G C 3 74 -33.548 29.829 58.127 1.00 47.77 725 G B O4* 1 ATOM C C3' G C 3 74 -32.613 31.912 57.621 1.00 47.77 725 G B C3* 1 ATOM O O3' G C 3 74 -32.242 33.178 58.129 1.00 47.77 725 G B O3* 1 ATOM C C2' G C 3 74 -31.479 30.900 57.685 1.00 47.77 725 G B C2* 1 ATOM O O2' G C 3 74 -30.764 30.943 58.905 1.00 47.77 725 G B O2* 1 ATOM C C1' G C 3 74 -32.251 29.590 57.613 1.00 47.77 725 G B C1* 1 ATOM N N9 G C 3 74 -32.379 29.134 56.233 1.00 36.61 725 G B N9 1 ATOM C C8 G C 3 74 -33.516 29.089 55.464 1.00 36.61 725 G B C8 1 ATOM N N7 G C 3 74 -33.298 28.654 54.255 1.00 36.61 725 G B N7 1 ATOM C C5 G C 3 74 -31.933 28.396 54.224 1.00 36.61 725 G B C5 1 ATOM C C6 G C 3 74 -31.110 27.912 53.175 1.00 36.61 725 G B C6 1 ATOM O O6 G C 3 74 -31.428 27.622 52.029 1.00 36.61 725 G B O6 1 ATOM N N1 G C 3 74 -29.788 27.778 53.571 1.00 36.61 725 G B N1 1 ATOM C C2 G C 3 74 -29.309 28.069 54.817 1.00 36.61 725 G B C2 1 ATOM N N2 G C 3 74 -28.003 27.847 55.006 1.00 36.61 725 G B N2 1 ATOM N N3 G C 3 74 -30.058 28.536 55.807 1.00 36.61 725 G B N3 1 ATOM C C4 G C 3 74 -31.355 28.674 55.437 1.00 36.61 725 G B C4 1 ATOM P P C C 3 75 -31.636 34.277 57.126 1.00 45.17 726 C B P 1 ATOM O OP1 C C 3 75 -31.326 35.510 57.903 1.00 45.14 726 C B O1P 1 ATOM O OP2 C C 3 75 -32.516 34.362 55.932 1.00 45.14 726 C B O2P 1 ATOM O O5' C C 3 75 -30.236 33.651 56.707 1.00 45.17 726 C B O5* 1 ATOM C C5' C C 3 75 -29.217 33.490 57.687 1.00 45.17 726 C B C5* 1 ATOM C C4' C C 3 75 -27.942 33.032 57.052 1.00 45.17 726 C B C4* 1 ATOM O O4' C C 3 75 -28.094 31.682 56.563 1.00 45.17 726 C B O4* 1 ATOM C C3' C C 3 75 -27.470 33.800 55.839 1.00 45.17 726 C B C3* 1 ATOM O O3' C C 3 75 -26.834 35.013 56.182 1.00 45.17 726 C B O3* 1 ATOM C C2' C C 3 75 -26.524 32.801 55.203 1.00 45.17 726 C B C2* 1 ATOM O O2' C C 3 75 -25.328 32.717 55.942 1.00 45.17 726 C B O2* 1 ATOM C C1' C C 3 75 -27.286 31.499 55.416 1.00 45.17 726 C B C1* 1 ATOM N N1 C C 3 75 -28.154 31.198 54.260 1.00 45.14 726 C B N1 1 ATOM C C2 C C 3 75 -27.558 30.769 53.076 1.00 45.14 726 C B C2 1 ATOM O O2 C C 3 75 -26.339 30.596 53.054 1.00 45.14 726 C B O2 1 ATOM N N3 C C 3 75 -28.323 30.549 51.989 1.00 45.14 726 C B N3 1 ATOM C C4 C C 3 75 -29.638 30.728 52.057 1.00 45.14 726 C B C4 1 ATOM N N4 C C 3 75 -30.350 30.515 50.951 1.00 45.14 726 C B N4 1 ATOM C C5 C C 3 75 -30.281 31.134 53.258 1.00 45.14 726 C B C5 1 ATOM C C6 C C 3 75 -29.510 31.356 54.326 1.00 45.14 726 C B C6 1 ATOM P P G C 3 76 -26.985 36.272 55.203 1.00 42.06 727 G B P 1 ATOM O OP1 G C 3 76 -26.400 37.451 55.881 1.00 32.55 727 G B O1P 1 ATOM O OP2 G C 3 76 -28.401 36.302 54.769 1.00 32.55 727 G B O2P 1 ATOM O O5' G C 3 76 -26.066 35.874 53.965 1.00 42.06 727 G B O5* 1 ATOM C C5' G C 3 76 -24.655 35.719 54.147 1.00 42.06 727 G B C5* 1 ATOM C C4' G C 3 76 -24.005 35.188 52.899 1.00 42.06 727 G B C4* 1 ATOM O O4' G C 3 76 -24.494 33.847 52.620 1.00 42.06 727 G B O4* 1 ATOM C C3' G C 3 76 -24.245 35.951 51.610 1.00 42.06 727 G B C3* 1 ATOM O O3' G C 3 76 -23.411 37.104 51.500 1.00 42.06 727 G B O3* 1 ATOM C C2' G C 3 76 -23.932 34.888 50.562 1.00 42.06 727 G B C2* 1 ATOM O O2' G C 3 76 -22.544 34.746 50.358 1.00 42.06 727 G B O2* 1 ATOM C C1' G C 3 76 -24.471 33.614 51.223 1.00 42.06 727 G B C1* 1 ATOM N N9 G C 3 76 -25.831 33.334 50.778 1.00 32.55 727 G B N9 1 ATOM C C8 G C 3 76 -26.990 33.664 51.432 1.00 32.55 727 G B C8 1 ATOM N N7 G C 3 76 -28.061 33.429 50.726 1.00 32.55 727 G B N7 1 ATOM C C5 G C 3 76 -27.581 32.887 49.544 1.00 32.55 727 G B C5 1 ATOM C C6 G C 3 76 -28.274 32.481 48.366 1.00 32.55 727 G B C6 1 ATOM O O6 G C 3 76 -29.484 32.565 48.111 1.00 32.55 727 G B O6 1 ATOM N N1 G C 3 76 -27.409 31.953 47.424 1.00 32.55 727 G B N1 1 ATOM C C2 G C 3 76 -26.053 31.847 47.579 1.00 32.55 727 G B C2 1 ATOM N N2 G C 3 76 -25.396 31.288 46.558 1.00 32.55 727 G B N2 1 ATOM N N3 G C 3 76 -25.388 32.257 48.651 1.00 32.55 727 G B N3 1 ATOM C C4 G C 3 76 -26.211 32.767 49.583 1.00 32.55 727 G B C4 1 ATOM P P A C 3 77 -24.055 38.527 51.047 1.00 45.67 728 A B P 1 ATOM O OP1 A C 3 77 -22.970 39.566 51.017 1.00 32.56 728 A B O1P 1 ATOM O OP2 A C 3 77 -25.311 38.792 51.815 1.00 32.56 728 A B O2P 1 ATOM O O5' A C 3 77 -24.465 38.303 49.532 1.00 45.67 728 A B O5* 1 ATOM C C5' A C 3 77 -25.070 39.359 48.795 1.00 45.67 728 A B C5* 1 ATOM C C4' A C 3 77 -24.847 39.143 47.334 1.00 45.67 728 A B C4* 1 ATOM O O4' A C 3 77 -23.460 39.366 47.023 1.00 45.67 728 A B O4* 1 ATOM C C3' A C 3 77 -25.104 37.722 46.907 1.00 45.67 728 A B C3* 1 ATOM O O3' A C 3 77 -26.469 37.496 46.660 1.00 45.67 728 A B O3* 1 ATOM C C2' A C 3 77 -24.228 37.570 45.685 1.00 45.67 728 A B C2* 1 ATOM O O2' A C 3 77 -24.837 38.114 44.537 1.00 45.67 728 A B O2* 1 ATOM C C1' A C 3 77 -23.022 38.418 46.074 1.00 45.67 728 A B C1* 1 ATOM N N9 A C 3 77 -21.951 37.644 46.697 1.00 32.56 728 A B N9 1 ATOM C C8 A C 3 77 -21.798 37.361 48.037 1.00 32.56 728 A B C8 1 ATOM N N7 A C 3 77 -20.725 36.663 48.311 1.00 32.56 728 A B N7 1 ATOM C C5 A C 3 77 -20.136 36.463 47.069 1.00 32.56 728 A B C5 1 ATOM C C6 A C 3 77 -18.971 35.805 46.690 1.00 32.56 728 A B C6 1 ATOM N N6 A C 3 77 -18.174 35.193 47.562 1.00 32.56 728 A B N6 1 ATOM N N1 A C 3 77 -18.645 35.798 45.374 1.00 32.56 728 A B N1 1 ATOM C C2 A C 3 77 -19.462 36.412 44.510 1.00 32.56 728 A B C2 1 ATOM N N3 A C 3 77 -20.596 37.063 44.749 1.00 32.56 728 A B N3 1 ATOM C C4 A C 3 77 -20.879 37.057 46.066 1.00 32.56 728 A B C4 1 ATOM P P A C 3 78 -27.064 36.034 46.932 1.00 36.43 729 A B P 1 ATOM O OP1 A C 3 78 -28.551 36.131 46.856 1.00 36.77 729 A B O1P 1 ATOM O OP2 A C 3 78 -26.427 35.521 48.182 1.00 36.77 729 A B O2P 1 ATOM O O5' A C 3 78 -26.528 35.201 45.680 1.00 36.43 729 A B O5* 1 ATOM C C5' A C 3 78 -27.121 35.412 44.405 1.00 36.43 729 A B C5* 1 ATOM C C4' A C 3 78 -26.229 34.948 43.296 1.00 36.43 729 A B C4* 1 ATOM O O4' A C 3 78 -24.916 35.528 43.444 1.00 36.43 729 A B O4* 1 ATOM C C3' A C 3 78 -25.947 33.472 43.185 1.00 36.43 729 A B C3* 1 ATOM O O3' A C 3 78 -27.029 32.770 42.621 1.00 36.43 729 A B O3* 1 ATOM C C2' A C 3 78 -24.700 33.461 42.318 1.00 36.43 729 A B C2* 1 ATOM O O2' A C 3 78 -24.992 33.731 40.969 1.00 36.43 729 A B O2* 1 ATOM C C1' A C 3 78 -23.947 34.663 42.873 1.00 36.43 729 A B C1* 1 ATOM N N9 A C 3 78 -23.010 34.255 43.920 1.00 36.77 729 A B N9 1 ATOM C C8 A C 3 78 -23.200 34.235 45.277 1.00 36.77 729 A B C8 1 ATOM N N7 A C 3 78 -22.180 33.760 45.944 1.00 36.77 729 A B N7 1 ATOM C C5 A C 3 78 -21.253 33.446 44.961 1.00 36.77 729 A B C5 1 ATOM C C6 A C 3 78 -19.965 32.870 45.010 1.00 36.77 729 A B C6 1 ATOM N N6 A C 3 78 -19.378 32.449 46.128 1.00 36.77 729 A B N6 1 ATOM N N1 A C 3 78 -19.300 32.723 43.848 1.00 36.77 729 A B N1 1 ATOM C C2 A C 3 78 -19.899 33.106 42.714 1.00 36.77 729 A B C2 1 ATOM N N3 A C 3 78 -21.110 33.630 42.535 1.00 36.77 729 A B N3 1 ATOM C C4 A C 3 78 -21.741 33.773 43.713 1.00 36.77 729 A B C4 1 ATOM P P G C 3 79 -27.414 31.336 43.229 1.00 37.44 730 G B P 1 ATOM O OP1 G C 3 79 -28.692 30.872 42.636 1.00 39.12 730 G B O1P 1 ATOM O OP2 G C 3 79 -27.289 31.415 44.705 1.00 39.12 730 G B O2P 1 ATOM O O5' G C 3 79 -26.249 30.417 42.653 1.00 37.44 730 G B O5* 1 ATOM C C5' G C 3 79 -26.098 30.249 41.230 1.00 37.44 730 G B C5* 1 ATOM C C4' G C 3 79 -24.758 29.632 40.905 1.00 37.44 730 G B C4* 1 ATOM O O4' G C 3 79 -23.726 30.497 41.426 1.00 37.44 730 G B O4* 1 ATOM C C3' G C 3 79 -24.451 28.266 41.505 1.00 37.44 730 G B C3* 1 ATOM O O3' G C 3 79 -24.955 27.211 40.708 1.00 37.44 730 G B O3* 1 ATOM C C2' G C 3 79 -22.933 28.262 41.533 1.00 37.44 730 G B C2* 1 ATOM O O2' G C 3 79 -22.367 28.012 40.266 1.00 37.44 730 G B O2* 1 ATOM C C1' G C 3 79 -22.636 29.716 41.884 1.00 37.44 730 G B C1* 1 ATOM N N9 G C 3 79 -22.538 29.878 43.328 1.00 39.12 730 G B N9 1 ATOM C C8 G C 3 79 -23.376 30.588 44.151 1.00 39.12 730 G B C8 1 ATOM N N7 G C 3 79 -23.053 30.487 45.408 1.00 39.12 730 G B N7 1 ATOM C C5 G C 3 79 -21.929 29.673 45.410 1.00 39.12 730 G B C5 1 ATOM C C6 G C 3 79 -21.131 29.199 46.487 1.00 39.12 730 G B C6 1 ATOM O O6 G C 3 79 -21.255 29.418 47.699 1.00 39.12 730 G B O6 1 ATOM N N1 G C 3 79 -20.098 28.391 46.036 1.00 39.12 730 G B N1 1 ATOM C C2 G C 3 79 -19.856 28.085 44.721 1.00 39.12 730 G B C2 1 ATOM N N2 G C 3 79 -18.814 27.284 44.474 1.00 39.12 730 G B N2 1 ATOM N N3 G C 3 79 -20.583 28.527 43.718 1.00 39.12 730 G B N3 1 ATOM C C4 G C 3 79 -21.595 29.304 44.133 1.00 39.12 730 G B C4 1 ATOM P P G C 3 80 -25.987 26.159 41.349 1.00 41.20 731 G B P 1 ATOM O OP1 G C 3 80 -25.691 24.846 40.728 1.00 40.60 731 G B O1P 1 ATOM O OP2 G C 3 80 -27.352 26.708 41.247 1.00 40.60 731 G B O2P 1 ATOM O O5' G C 3 80 -25.630 26.117 42.900 1.00 41.20 731 G B O5* 1 ATOM C C5' G C 3 80 -24.741 25.132 43.426 1.00 41.20 731 G B C5* 1 ATOM C C4' G C 3 80 -23.971 25.707 44.581 1.00 41.20 731 G B C4* 1 ATOM O O4' G C 3 80 -24.323 27.107 44.734 1.00 41.20 731 G B O4* 1 ATOM C C3' G C 3 80 -24.266 25.100 45.941 1.00 41.20 731 G B C3* 1 ATOM O O3' G C 3 80 -23.550 23.901 46.180 1.00 41.20 731 G B O3* 1 ATOM C C2' G C 3 80 -23.881 26.226 46.892 1.00 41.20 731 G B C2* 1 ATOM O O2' G C 3 80 -22.485 26.336 47.081 1.00 41.20 731 G B O2* 1 ATOM C C1' G C 3 80 -24.364 27.447 46.113 1.00 41.20 731 G B C1* 1 ATOM N N9 G C 3 80 -25.737 27.822 46.462 1.00 40.60 731 G B N9 1 ATOM C C8 G C 3 80 -26.853 27.736 45.665 1.00 40.60 731 G B C8 1 ATOM N N7 G C 3 80 -27.936 28.151 46.255 1.00 40.60 731 G B N7 1 ATOM C C5 G C 3 80 -27.513 28.537 47.516 1.00 40.60 731 G B C5 1 ATOM C C6 G C 3 80 -28.247 29.083 48.604 1.00 40.60 731 G B C6 1 ATOM O O6 G C 3 80 -29.464 29.364 48.662 1.00 40.60 731 G B O6 1 ATOM N N1 G C 3 80 -27.425 29.307 49.705 1.00 40.60 731 G B N1 1 ATOM C C2 G C 3 80 -26.081 29.043 49.749 1.00 40.60 731 G B C2 1 ATOM N N2 G C 3 80 -25.473 29.291 50.908 1.00 40.60 731 G B N2 1 ATOM N N3 G C 3 80 -25.386 28.564 48.736 1.00 40.60 731 G B N3 1 ATOM C C4 G C 3 80 -26.160 28.333 47.663 1.00 40.60 731 G B C4 1 ATOM P P C C 3 81 -24.222 22.749 47.074 1.00 49.03 732 C B P 1 ATOM O OP1 C C 3 81 -23.389 21.542 46.942 1.00 38.01 732 C B O1P 1 ATOM O OP2 C C 3 81 -25.663 22.684 46.761 1.00 38.01 732 C B O2P 1 ATOM O O5' C C 3 81 -24.090 23.274 48.563 1.00 49.03 732 C B O5* 1 ATOM C C5' C C 3 81 -22.812 23.624 49.092 1.00 49.03 732 C B C5* 1 ATOM C C4' C C 3 81 -22.973 24.187 50.471 1.00 49.03 732 C B C4* 1 ATOM O O4' C C 3 81 -23.676 25.450 50.400 1.00 49.03 732 C B O4* 1 ATOM C C3' C C 3 81 -23.827 23.327 51.384 1.00 49.03 732 C B C3* 1 ATOM O O3' C C 3 81 -23.052 22.290 51.951 1.00 49.03 732 C B O3* 1 ATOM C C2' C C 3 81 -24.359 24.332 52.397 1.00 49.03 732 C B C2* 1 ATOM O O2' C C 3 81 -23.431 24.612 53.424 1.00 49.03 732 C B O2* 1 ATOM C C1' C C 3 81 -24.524 25.582 51.529 1.00 49.03 732 C B C1* 1 ATOM N N1 C C 3 81 -25.906 25.800 51.075 1.00 38.01 732 C B N1 1 ATOM C C2 C C 3 81 -26.827 26.335 51.977 1.00 38.01 732 C B C2 1 ATOM O O2 C C 3 81 -26.441 26.660 53.105 1.00 38.01 732 C B O2 1 ATOM N N3 C C 3 81 -28.107 26.496 51.601 1.00 38.01 732 C B N3 1 ATOM C C4 C C 3 81 -28.480 26.163 50.374 1.00 38.01 732 C B C4 1 ATOM N N4 C C 3 81 -29.756 26.314 50.058 1.00 38.01 732 C B N4 1 ATOM C C5 C C 3 81 -27.557 25.651 49.419 1.00 38.01 732 C B C5 1 ATOM C C6 C C 3 81 -26.293 25.483 49.809 1.00 38.01 732 C B C6 1 ATOM P P A C 3 82 -23.695 20.841 52.167 1.00 61.69 733 A B P 1 ATOM O OP1 A C 3 82 -22.621 19.887 51.852 1.00 41.68 733 A B O1P 1 ATOM O OP2 A C 3 82 -25.000 20.707 51.500 1.00 41.68 733 A B O2P 1 ATOM O O5' A C 3 82 -23.962 20.816 53.727 1.00 61.69 733 A B O5* 1 ATOM C C5' A C 3 82 -24.486 19.655 54.360 1.00 61.69 733 A B C5* 1 ATOM C C4' A C 3 82 -25.460 20.073 55.401 1.00 61.69 733 A B C4* 1 ATOM O O4' A C 3 82 -26.578 20.717 54.774 1.00 61.69 733 A B O4* 1 ATOM C C3' A C 3 82 -26.105 18.988 56.239 1.00 61.69 733 A B C3* 1 ATOM O O3' A C 3 82 -25.245 18.756 57.353 1.00 61.69 733 A B O3* 1 ATOM C C2' A C 3 82 -27.387 19.676 56.746 1.00 61.69 733 A B C2* 1 ATOM O O2' A C 3 82 -27.275 20.371 57.984 1.00 61.69 733 A B O2* 1 ATOM C C1' A C 3 82 -27.597 20.787 55.722 1.00 61.69 733 A B C1* 1 ATOM N N9 A C 3 82 -28.907 20.819 55.095 1.00 41.68 733 A B N9 1 ATOM C C8 A C 3 82 -29.330 20.540 53.821 1.00 41.68 733 A B C8 1 ATOM N N7 A C 3 82 -30.615 20.747 53.638 1.00 41.68 733 A B N7 1 ATOM C C5 A C 3 82 -31.061 21.177 54.883 1.00 41.68 733 A B C5 1 ATOM C C6 A C 3 82 -32.322 21.576 55.354 1.00 41.68 733 A B C6 1 ATOM N N6 A C 3 82 -33.427 21.598 54.598 1.00 41.68 733 A B N6 1 ATOM N N1 A C 3 82 -32.410 21.963 56.649 1.00 41.68 733 A B N1 1 ATOM C C2 A C 3 82 -31.306 21.937 57.408 1.00 41.68 733 A B C2 1 ATOM N N3 A C 3 82 -30.077 21.580 57.081 1.00 41.68 733 A B N3 1 ATOM C C4 A C 3 82 -30.021 21.212 55.787 1.00 41.68 733 A B C4 1 ATOM P P G C 3 83 -24.319 17.452 57.422 1.00 48.44 734 G B P 1 ATOM O OP1 G C 3 83 -22.913 17.925 57.498 1.00 47.32 734 G B O1P 1 ATOM O OP2 G C 3 83 -24.728 16.511 56.351 1.00 47.32 734 G B O2P 1 ATOM O O5' G C 3 83 -24.664 16.835 58.844 1.00 48.44 734 G B O5* 1 ATOM C C5' G C 3 83 -26.025 16.637 59.254 1.00 48.44 734 G B C5* 1 ATOM C C4' G C 3 83 -26.056 15.775 60.484 1.00 48.44 734 G B C4* 1 ATOM O O4' G C 3 83 -25.466 14.498 60.156 1.00 48.44 734 G B O4* 1 ATOM C C3' G C 3 83 -25.214 16.324 61.626 1.00 48.44 734 G B C3* 1 ATOM O O3' G C 3 83 -25.986 17.195 62.452 1.00 48.44 734 G B O3* 1 ATOM C C2' G C 3 83 -24.768 15.066 62.350 1.00 48.44 734 G B C2* 1 ATOM O O2' G C 3 83 -25.773 14.572 63.209 1.00 48.44 734 G B O2* 1 ATOM C C1' G C 3 83 -24.588 14.094 61.183 1.00 48.44 734 G B C1* 1 ATOM N N9 G C 3 83 -23.236 14.079 60.626 1.00 47.32 734 G B N9 1 ATOM C C8 G C 3 83 -22.865 14.436 59.352 1.00 47.32 734 G B C8 1 ATOM N N7 G C 3 83 -21.587 14.301 59.132 1.00 47.32 734 G B N7 1 ATOM C C5 G C 3 83 -21.080 13.830 60.335 1.00 47.32 734 G B C5 1 ATOM C C6 G C 3 83 -19.749 13.497 60.706 1.00 47.32 734 G B C6 1 ATOM O O6 G C 3 83 -18.708 13.558 60.013 1.00 47.32 734 G B O6 1 ATOM N N1 G C 3 83 -19.689 13.058 62.026 1.00 47.32 734 G B N1 1 ATOM C C2 G C 3 83 -20.759 12.962 62.876 1.00 47.32 734 G B C2 1 ATOM N N2 G C 3 83 -20.499 12.523 64.102 1.00 47.32 734 G B N2 1 ATOM N N3 G C 3 83 -21.991 13.272 62.549 1.00 47.32 734 G B N3 1 ATOM C C4 G C 3 83 -22.083 13.694 61.270 1.00 47.32 734 G B C4 1 ATOM P P C C 3 84 -25.333 18.559 63.001 1.00 48.01 735 C B P 1 ATOM O OP1 C C 3 84 -26.445 19.382 63.572 1.00 44.37 735 C B O1P 1 ATOM O OP2 C C 3 84 -24.460 19.121 61.930 1.00 44.37 735 C B O2P 1 ATOM O O5' C C 3 84 -24.372 18.084 64.177 1.00 48.01 735 C B O5* 1 ATOM C C5' C C 3 84 -24.880 17.391 65.325 1.00 48.01 735 C B C5* 1 ATOM C C4' C C 3 84 -23.737 16.801 66.092 1.00 48.01 735 C B C4* 1 ATOM O O4' C C 3 84 -23.093 15.808 65.256 1.00 48.01 735 C B O4* 1 ATOM C C3' C C 3 84 -22.622 17.781 66.419 1.00 48.01 735 C B C3* 1 ATOM O O3' C C 3 84 -22.872 18.577 67.566 1.00 48.01 735 C B O3* 1 ATOM C C2' C C 3 84 -21.397 16.880 66.532 1.00 48.01 735 C B C2* 1 ATOM O O2' C C 3 84 -21.243 16.219 67.773 1.00 48.01 735 C B O2* 1 ATOM C C1' C C 3 84 -21.690 15.843 65.455 1.00 48.01 735 C B C1* 1 ATOM N N1 C C 3 84 -21.031 16.177 64.176 1.00 44.37 735 C B N1 1 ATOM C C2 C C 3 84 -19.667 15.869 64.023 1.00 44.37 735 C B C2 1 ATOM O O2 C C 3 84 -19.058 15.313 64.964 1.00 44.37 735 C B O2 1 ATOM N N3 C C 3 84 -19.046 16.176 62.860 1.00 44.37 735 C B N3 1 ATOM C C4 C C 3 84 -19.730 16.750 61.879 1.00 44.37 735 C B C4 1 ATOM N N4 C C 3 84 -19.079 17.027 60.755 1.00 44.37 735 C B N4 1 ATOM C C5 C C 3 84 -21.114 17.068 62.006 1.00 44.37 735 C B C5 1 ATOM C C6 C C 3 84 -21.717 16.773 63.160 1.00 44.37 735 C B C6 1 ATOM P P C C 3 85 -22.079 19.959 67.744 1.00 52.82 736 C B P 1 ATOM O OP1 C C 3 85 -22.554 20.567 69.008 1.00 45.11 736 C B O1P 1 ATOM O OP2 C C 3 85 -22.131 20.744 66.489 1.00 45.11 736 C B O2P 1 ATOM O O5' C C 3 85 -20.569 19.502 67.922 1.00 52.82 736 C B O5* 1 ATOM C C5' C C 3 85 -20.161 18.741 69.062 1.00 52.82 736 C B C5* 1 ATOM C C4' C C 3 85 -18.662 18.647 69.102 1.00 52.82 736 C B C4* 1 ATOM O O4' C C 3 85 -18.197 17.799 68.023 1.00 52.82 736 C B O4* 1 ATOM C C3' C C 3 85 -17.941 19.957 68.861 1.00 52.82 736 C B C3* 1 ATOM O O3' C C 3 85 -17.900 20.771 70.019 1.00 52.82 736 C B O3* 1 ATOM C C2' C C 3 85 -16.574 19.511 68.354 1.00 52.82 736 C B C2* 1 ATOM O O2' C C 3 85 -15.657 19.152 69.365 1.00 52.82 736 C B O2* 1 ATOM C C1' C C 3 85 -16.937 18.259 67.558 1.00 52.82 736 C B C1* 1 ATOM N N1 C C 3 85 -17.015 18.523 66.115 1.00 45.11 736 C B N1 1 ATOM C C2 C C 3 85 -15.817 18.599 65.381 1.00 45.11 736 C B C2 1 ATOM O O2 C C 3 85 -14.735 18.407 65.967 1.00 45.11 736 C B O2 1 ATOM N N3 C C 3 85 -15.868 18.882 64.059 1.00 45.11 736 C B N3 1 ATOM C C4 C C 3 85 -17.045 19.068 63.466 1.00 45.11 736 C B C4 1 ATOM N N4 C C 3 85 -17.047 19.341 62.164 1.00 45.11 736 C B N4 1 ATOM C C5 C C 3 85 -18.278 18.978 64.185 1.00 45.11 736 C B C5 1 ATOM C C6 C C 3 85 -18.215 18.706 65.492 1.00 45.11 736 C B C6 1 ATOM P P A C 3 86 -17.912 22.369 69.850 1.00 51.89 737 A B P 1 ATOM O OP1 A C 3 86 -18.357 22.952 71.152 1.00 49.76 737 A B O1P 1 ATOM O OP2 A C 3 86 -18.667 22.695 68.605 1.00 49.76 737 A B O2P 1 ATOM O O5' A C 3 86 -16.379 22.717 69.594 1.00 51.89 737 A B O5* 1 ATOM C C5' A C 3 86 -15.405 22.460 70.602 1.00 51.89 737 A B C5* 1 ATOM C C4' A C 3 86 -14.031 22.430 69.998 1.00 51.89 737 A B C4* 1 ATOM O O4' A C 3 86 -13.998 21.415 68.968 1.00 51.89 737 A B O4* 1 ATOM C C3' A C 3 86 -13.570 23.688 69.278 1.00 51.89 737 A B C3* 1 ATOM O O3' A C 3 86 -13.065 24.697 70.137 1.00 51.89 737 A B O3* 1 ATOM C C2' A C 3 86 -12.494 23.152 68.351 1.00 51.89 737 A B C2* 1 ATOM O O2' A C 3 86 -11.259 22.969 69.017 1.00 51.89 737 A B O2* 1 ATOM C C1' A C 3 86 -13.085 21.800 67.953 1.00 51.89 737 A B C1* 1 ATOM N N9 A C 3 86 -13.803 21.875 66.677 1.00 49.76 737 A B N9 1 ATOM C C8 A C 3 86 -15.157 21.901 66.467 1.00 49.76 737 A B C8 1 ATOM N N7 A C 3 86 -15.492 21.962 65.199 1.00 49.76 737 A B N7 1 ATOM C C5 A C 3 86 -14.273 21.979 64.533 1.00 49.76 737 A B C5 1 ATOM C C6 A C 3 86 -13.943 22.037 63.166 1.00 49.76 737 A B C6 1 ATOM N N6 A C 3 86 -14.852 22.085 62.195 1.00 49.76 737 A B N6 1 ATOM N N1 A C 3 86 -12.633 22.049 62.831 1.00 49.76 737 A B N1 1 ATOM C C2 A C 3 86 -11.728 22.003 63.811 1.00 49.76 737 A B C2 1 ATOM N N3 A C 3 86 -11.915 21.942 65.131 1.00 49.76 737 A B N3 1 ATOM C C4 A C 3 86 -13.225 21.932 65.428 1.00 49.76 737 A B C4 1 ATOM P P C C 3 87 -13.225 26.242 69.714 1.00 48.99 738 C B P 1 ATOM O OP1 C C 3 87 -13.001 27.062 70.927 1.00 48.46 738 C B O1P 1 ATOM O OP2 C C 3 87 -14.477 26.409 68.945 1.00 48.46 738 C B O2P 1 ATOM O O5' C C 3 87 -12.031 26.490 68.693 1.00 48.99 738 C B O5* 1 ATOM C C5' C C 3 87 -10.681 26.265 69.084 1.00 48.99 738 C B C5* 1 ATOM C C4' C C 3 87 -9.788 26.296 67.875 1.00 48.99 738 C B C4* 1 ATOM O O4' C C 3 87 -10.141 25.199 67.001 1.00 48.99 738 C B O4* 1 ATOM C C3' C C 3 87 -9.906 27.530 67.001 1.00 48.99 738 C B C3* 1 ATOM O O3' C C 3 87 -9.106 28.602 67.481 1.00 48.99 738 C B O3* 1 ATOM C C2' C C 3 87 -9.439 27.023 65.645 1.00 48.99 738 C B C2* 1 ATOM O O2' C C 3 87 -8.035 26.962 65.534 1.00 48.99 738 C B O2* 1 ATOM C C1' C C 3 87 -9.986 25.598 65.646 1.00 48.99 738 C B C1* 1 ATOM N N1 C C 3 87 -11.294 25.501 64.958 1.00 48.46 738 C B N1 1 ATOM C C2 C C 3 87 -11.311 25.382 63.560 1.00 48.46 738 C B C2 1 ATOM O O2 C C 3 87 -10.232 25.272 62.953 1.00 48.46 738 C B O2 1 ATOM N N3 C C 3 87 -12.496 25.374 62.912 1.00 48.46 738 C B N3 1 ATOM C C4 C C 3 87 -13.633 25.451 63.603 1.00 48.46 738 C B C4 1 ATOM N N4 C C 3 87 -14.777 25.475 62.922 1.00 48.46 738 C B N4 1 ATOM C C5 C C 3 87 -13.650 25.519 65.026 1.00 48.46 738 C B C5 1 ATOM C C6 C C 3 87 -12.471 25.549 65.657 1.00 48.46 738 C B C6 1 ATOM P P C C 3 88 -9.592 30.122 67.243 1.00 66.39 739 C B P 1 ATOM O OP1 C C 3 88 -8.633 31.030 67.945 1.00 48.53 739 C B O1P 1 ATOM O OP2 C C 3 88 -11.047 30.205 67.556 1.00 48.53 739 C B O2P 1 ATOM O O5' C C 3 88 -9.389 30.331 65.683 1.00 66.39 739 C B O5* 1 ATOM C C5' C C 3 88 -8.078 30.274 65.124 1.00 66.39 739 C B C5* 1 ATOM C C4' C C 3 88 -8.143 30.370 63.630 1.00 66.39 739 C B C4* 1 ATOM O O4' C C 3 88 -8.754 29.176 63.083 1.00 66.39 739 C B O4* 1 ATOM C C3' C C 3 88 -8.994 31.493 63.077 1.00 66.39 739 C B C3* 1 ATOM O O3' C C 3 88 -8.345 32.745 63.090 1.00 66.39 739 C B O3* 1 ATOM C C2' C C 3 88 -9.275 31.003 61.669 1.00 66.39 739 C B C2* 1 ATOM O O2' C C 3 88 -8.153 31.185 60.832 1.00 66.39 739 C B O2* 1 ATOM C C1' C C 3 88 -9.472 29.511 61.908 1.00 66.39 739 C B C1* 1 ATOM N N1 C C 3 88 -10.898 29.208 62.110 1.00 48.53 739 C B N1 1 ATOM C C2 C C 3 88 -11.738 29.156 60.990 1.00 48.53 739 C B C2 1 ATOM O O2 C C 3 88 -11.256 29.371 59.867 1.00 48.53 739 C B O2 1 ATOM N N3 C C 3 88 -13.050 28.882 61.160 1.00 48.53 739 C B N3 1 ATOM C C4 C C 3 88 -13.531 28.674 62.384 1.00 48.53 739 C B C4 1 ATOM N N4 C C 3 88 -14.827 28.410 62.508 1.00 48.53 739 C B N4 1 ATOM C C5 C C 3 88 -12.704 28.730 63.541 1.00 48.53 739 C B C5 1 ATOM C C6 C C 3 88 -11.404 28.992 63.360 1.00 48.53 739 C B C6 1 ATOM P P U C 3 89 -9.214 34.064 63.369 1.00 60.84 740 U B P 1 ATOM O OP1 U C 3 89 -8.263 35.207 63.288 1.00 46.90 740 U B O1P 1 ATOM O OP2 U C 3 89 -10.038 33.875 64.592 1.00 46.90 740 U B O2P 1 ATOM O O5' U C 3 89 -10.230 34.120 62.142 1.00 60.84 740 U B O5* 1 ATOM C C5' U C 3 89 -9.755 34.425 60.822 1.00 60.84 740 U B C5* 1 ATOM C C4' U C 3 89 -10.873 34.353 59.805 1.00 60.84 740 U B C4* 1 ATOM O O4' U C 3 89 -11.404 33.004 59.743 1.00 60.84 740 U B O4* 1 ATOM C C3' U C 3 89 -12.109 35.211 60.013 1.00 60.84 740 U B C3* 1 ATOM O O3' U C 3 89 -11.942 36.568 59.637 1.00 60.84 740 U B O3* 1 ATOM C C2' U C 3 89 -13.113 34.520 59.104 1.00 60.84 740 U B C2* 1 ATOM O O2' U C 3 89 -12.933 34.848 57.746 1.00 60.84 740 U B O2* 1 ATOM C C1' U C 3 89 -12.747 33.052 59.295 1.00 60.84 740 U B C1* 1 ATOM N N1 U C 3 89 -13.638 32.470 60.308 1.00 46.90 740 U B N1 1 ATOM C C2 U C 3 89 -14.901 32.076 59.879 1.00 46.90 740 U B C2 1 ATOM O O2 U C 3 89 -15.249 32.098 58.706 1.00 46.90 740 U B O2 1 ATOM N N3 U C 3 89 -15.737 31.648 60.867 1.00 46.90 740 U B N3 1 ATOM C C4 U C 3 89 -15.453 31.550 62.198 1.00 46.90 740 U B C4 1 ATOM O O4 U C 3 89 -16.349 31.203 62.970 1.00 46.90 740 U B O4 1 ATOM C C5 U C 3 89 -14.114 31.923 62.559 1.00 46.90 740 U B C5 1 ATOM C C6 U C 3 89 -13.274 32.357 61.625 1.00 46.90 740 U B C6 1 ATOM P P G C 3 90 -13.106 37.632 59.980 1.00 45.00 741 G B P 1 ATOM O OP1 G C 3 90 -12.507 38.994 59.904 1.00 44.73 741 G B O1P 1 ATOM O OP2 G C 3 90 -13.812 37.210 61.222 1.00 44.73 741 G B O2P 1 ATOM O O5' G C 3 90 -14.109 37.472 58.756 1.00 45.00 741 G B O5* 1 ATOM C C5' G C 3 90 -13.647 37.683 57.416 1.00 45.00 741 G B C5* 1 ATOM C C4' G C 3 90 -14.794 37.605 56.447 1.00 45.00 741 G B C4* 1 ATOM O O4' G C 3 90 -15.311 36.249 56.379 1.00 45.00 741 G B O4* 1 ATOM C C3' G C 3 90 -16.015 38.432 56.784 1.00 45.00 741 G B C3* 1 ATOM O O3' G C 3 90 -15.872 39.803 56.461 1.00 45.00 741 G B O3* 1 ATOM C C2' G C 3 90 -17.087 37.753 55.953 1.00 45.00 741 G B C2* 1 ATOM O O2' G C 3 90 -16.992 38.123 54.594 1.00 45.00 741 G B O2* 1 ATOM C C1' G C 3 90 -16.706 36.284 56.117 1.00 45.00 741 G B C1* 1 ATOM N N9 G C 3 90 -17.420 35.730 57.267 1.00 44.73 741 G B N9 1 ATOM C C8 G C 3 90 -16.930 35.524 58.531 1.00 44.73 741 G B C8 1 ATOM N N7 G C 3 90 -17.844 35.124 59.376 1.00 44.73 741 G B N7 1 ATOM C C5 G C 3 90 -18.998 35.037 58.617 1.00 44.73 741 G B C5 1 ATOM C C6 G C 3 90 -20.316 34.689 58.998 1.00 44.73 741 G B C6 1 ATOM O O6 G C 3 90 -20.735 34.393 60.114 1.00 44.73 741 G B O6 1 ATOM N N1 G C 3 90 -21.189 34.722 57.920 1.00 44.73 741 G B N1 1 ATOM C C2 G C 3 90 -20.842 35.073 56.631 1.00 44.73 741 G B C2 1 ATOM N N2 G C 3 90 -21.838 35.069 55.725 1.00 44.73 741 G B N2 1 ATOM N N3 G C 3 90 -19.608 35.412 56.263 1.00 44.73 741 G B N3 1 ATOM C C4 G C 3 90 -18.748 35.376 57.303 1.00 44.73 741 G B C4 1 ATOM P P G C 3 91 -16.712 40.897 57.291 1.00 54.58 742 G B P 1 ATOM O OP1 G C 3 91 -16.192 42.210 56.836 1.00 45.37 742 G B O1P 1 ATOM O OP2 G C 3 91 -16.719 40.558 58.740 1.00 45.37 742 G B O2P 1 ATOM O O5' G C 3 91 -18.207 40.735 56.774 1.00 54.58 742 G B O5* 1 ATOM C C5' G C 3 91 -18.494 40.780 55.379 1.00 54.58 742 G B C5* 1 ATOM C C4' G C 3 91 -19.871 40.255 55.115 1.00 54.58 742 G B C4* 1 ATOM O O4' G C 3 91 -19.963 38.887 55.582 1.00 54.58 742 G B O4* 1 ATOM C C3' G C 3 91 -21.005 40.957 55.828 1.00 54.58 742 G B C3* 1 ATOM O O3' G C 3 91 -21.391 42.138 55.152 1.00 54.58 742 G B O3* 1 ATOM C C2' G C 3 91 -22.095 39.892 55.803 1.00 54.58 742 G B C2* 1 ATOM O O2' G C 3 91 -22.755 39.773 54.555 1.00 54.58 742 G B O2* 1 ATOM C C1' G C 3 91 -21.279 38.624 56.027 1.00 54.58 742 G B C1* 1 ATOM N N9 G C 3 91 -21.243 38.292 57.448 1.00 45.37 742 G B N9 1 ATOM C C8 G C 3 91 -20.189 38.439 58.313 1.00 45.37 742 G B C8 1 ATOM N N7 G C 3 91 -20.483 38.090 59.537 1.00 45.37 742 G B N7 1 ATOM C C5 G C 3 91 -21.806 37.687 59.473 1.00 45.37 742 G B C5 1 ATOM C C6 G C 3 91 -22.664 37.222 60.485 1.00 45.37 742 G B C6 1 ATOM O O6 G C 3 91 -22.419 37.065 61.682 1.00 45.37 742 G B O6 1 ATOM N N1 G C 3 91 -23.929 36.931 59.994 1.00 45.37 742 G B N1 1 ATOM C C2 G C 3 91 -24.318 37.075 58.688 1.00 45.37 742 G B C2 1 ATOM N N2 G C 3 91 -25.590 36.768 58.408 1.00 45.37 742 G B N2 1 ATOM N N3 G C 3 91 -23.520 37.496 57.729 1.00 45.37 742 G B N3 1 ATOM C C4 G C 3 91 -22.288 37.790 58.191 1.00 45.37 742 G B C4 1 ATOM P P U C 3 92 -22.135 43.310 55.959 1.00 58.49 743 U B P 1 ATOM O OP1 U C 3 92 -22.689 44.212 54.911 1.00 52.12 743 U B O1P 1 ATOM O OP2 U C 3 92 -21.230 43.859 57.005 1.00 52.12 743 U B O2P 1 ATOM O O5' U C 3 92 -23.352 42.577 56.678 1.00 58.49 743 U B O5* 1 ATOM C C5' U C 3 92 -24.493 42.127 55.920 1.00 58.49 743 U B C5* 1 ATOM C C4' U C 3 92 -25.582 41.642 56.847 1.00 58.49 743 U B C4* 1 ATOM O O4' U C 3 92 -25.124 40.466 57.548 1.00 58.49 743 U B O4* 1 ATOM C C3' U C 3 92 -25.983 42.609 57.946 1.00 58.49 743 U B C3* 1 ATOM O O3' U C 3 92 -26.947 43.535 57.491 1.00 58.49 743 U B O3* 1 ATOM C C2' U C 3 92 -26.528 41.687 59.027 1.00 58.49 743 U B C2* 1 ATOM O O2' U C 3 92 -27.851 41.258 58.804 1.00 58.49 743 U B O2* 1 ATOM C C1' U C 3 92 -25.618 40.478 58.874 1.00 58.49 743 U B C1* 1 ATOM N N1 U C 3 92 -24.476 40.527 59.795 1.00 52.12 743 U B N1 1 ATOM C C2 U C 3 92 -24.668 40.037 61.069 1.00 52.12 743 U B C2 1 ATOM O O2 U C 3 92 -25.738 39.597 61.458 1.00 52.12 743 U B O2 1 ATOM N N3 U C 3 92 -23.561 40.078 61.871 1.00 52.12 743 U B N3 1 ATOM C C4 U C 3 92 -22.315 40.551 61.534 1.00 52.12 743 U B C4 1 ATOM O O4 U C 3 92 -21.402 40.479 62.355 1.00 52.12 743 U B O4 1 ATOM C C5 U C 3 92 -22.204 41.055 60.202 1.00 52.12 743 U B C5 1 ATOM C C6 U C 3 92 -23.260 41.029 59.402 1.00 52.12 743 U B C6 1 ATOM P P C C 3 93 -27.158 44.911 58.285 1.00 50.31 744 C B P 1 ATOM O OP1 C C 3 93 -27.752 45.858 57.299 1.00 36.94 744 C B O1P 1 ATOM O OP2 C C 3 93 -25.887 45.268 58.971 1.00 36.94 744 C B O2P 1 ATOM O O5' C C 3 93 -28.237 44.534 59.403 1.00 50.31 744 C B O5* 1 ATOM C C5' C C 3 93 -29.491 43.917 59.047 1.00 50.31 744 C B C5* 1 ATOM C C4' C C 3 93 -30.184 43.369 60.277 1.00 50.31 744 C B C4* 1 ATOM O O4' C C 3 93 -29.426 42.257 60.827 1.00 50.31 744 C B O4* 1 ATOM C C3' C C 3 93 -30.337 44.319 61.452 1.00 50.31 744 C B C3* 1 ATOM O O3' C C 3 93 -31.429 45.209 61.325 1.00 50.31 744 C B O3* 1 ATOM C C2' C C 3 93 -30.506 43.369 62.627 1.00 50.31 744 C B C2* 1 ATOM O O2' C C 3 93 -31.820 42.851 62.725 1.00 50.31 744 C B O2* 1 ATOM C C1' C C 3 93 -29.555 42.241 62.243 1.00 50.31 744 C B C1* 1 ATOM N N1 C C 3 93 -28.219 42.405 62.858 1.00 36.94 744 C B N1 1 ATOM C C2 C C 3 93 -28.054 42.104 64.225 1.00 36.94 744 C B C2 1 ATOM O O2 C C 3 93 -29.044 41.766 64.894 1.00 36.94 744 C B O2 1 ATOM N N3 C C 3 93 -26.823 42.202 64.780 1.00 36.94 744 C B N3 1 ATOM C C4 C C 3 93 -25.787 42.594 64.036 1.00 36.94 744 C B C4 1 ATOM N N4 C C 3 93 -24.589 42.638 64.611 1.00 36.94 744 C B N4 1 ATOM C C5 C C 3 93 -25.930 42.947 62.664 1.00 36.94 744 C B C5 1 ATOM C C6 C C 3 93 -27.150 42.837 62.120 1.00 36.94 744 C B C6 1 ATOM P P C C 3 94 -31.309 46.691 61.942 1.00 55.79 745 C B P 1 ATOM O OP1 C C 3 94 -32.349 47.524 61.276 1.00 42.45 745 C B O1P 1 ATOM O OP2 C C 3 94 -29.877 47.113 61.879 1.00 42.45 745 C B O2P 1 ATOM O O5' C C 3 94 -31.642 46.502 63.490 1.00 55.79 745 C B O5* 1 ATOM C C5' C C 3 94 -32.857 45.875 63.918 1.00 55.79 745 C B C5* 1 ATOM C C4' C C 3 94 -32.786 45.574 65.392 1.00 55.79 745 C B C4* 1 ATOM O O4' C C 3 94 -31.737 44.610 65.615 1.00 55.79 745 C B O4* 1 ATOM C C3' C C 3 94 -32.398 46.750 66.272 1.00 55.79 745 C B C3* 1 ATOM O O3' C C 3 94 -33.506 47.560 66.613 1.00 55.79 745 C B O3* 1 ATOM C C2' C C 3 94 -31.778 46.077 67.484 1.00 55.79 745 C B C2* 1 ATOM O O2' C C 3 94 -32.729 45.591 68.407 1.00 55.79 745 C B O2* 1 ATOM C C1' C C 3 94 -31.077 44.893 66.836 1.00 55.79 745 C B C1* 1 ATOM N N1 C C 3 94 -29.657 45.160 66.553 1.00 42.45 745 C B N1 1 ATOM C C2 C C 3 94 -28.751 45.176 67.625 1.00 42.45 745 C B C2 1 ATOM O O2 C C 3 94 -29.189 45.045 68.787 1.00 42.45 745 C B O2 1 ATOM N N3 C C 3 94 -27.429 45.344 67.370 1.00 42.45 745 C B N3 1 ATOM C C4 C C 3 94 -27.009 45.506 66.113 1.00 42.45 745 C B C4 1 ATOM N N4 C C 3 94 -25.703 45.632 65.906 1.00 42.45 745 C B N4 1 ATOM C C5 C C 3 94 -27.913 45.538 65.012 1.00 42.45 745 C B C5 1 ATOM C C6 C C 3 94 -29.215 45.364 65.273 1.00 42.45 745 C B C6 1 ATOM P P A C 3 95 -33.277 49.122 66.909 1.00 56.92 746 A B P 1 ATOM O OP1 A C 3 95 -34.619 49.763 66.811 1.00 46.97 746 A B O1P 1 ATOM O OP2 A C 3 95 -32.160 49.613 66.060 1.00 46.97 746 A B O2P 1 ATOM O O5' A C 3 95 -32.772 49.142 68.419 1.00 56.92 746 A B O5* 1 ATOM C C5' A C 3 95 -33.589 48.620 69.478 1.00 56.92 746 A B C5* 1 ATOM C C4' A C 3 95 -32.824 48.665 70.769 1.00 56.92 746 A B C4* 1 ATOM O O4' A C 3 95 -31.703 47.758 70.679 1.00 56.92 746 A B O4* 1 ATOM C C3' A C 3 95 -32.191 50.014 71.047 1.00 56.92 746 A B C3* 1 ATOM O O3' A C 3 95 -33.096 50.889 71.685 1.00 56.92 746 A B O3* 1 ATOM C C2' A C 3 95 -30.983 49.666 71.904 1.00 56.92 746 A B C2* 1 ATOM O O2' A C 3 95 -31.285 49.484 73.272 1.00 56.92 746 A B O2* 1 ATOM C C1' A C 3 95 -30.563 48.333 71.297 1.00 56.92 746 A B C1* 1 ATOM N N9 A C 3 95 -29.521 48.487 70.284 1.00 46.97 746 A B N9 1 ATOM C C8 A C 3 95 -29.666 48.592 68.917 1.00 46.97 746 A B C8 1 ATOM N N7 A C 3 95 -28.529 48.689 68.271 1.00 46.97 746 A B N7 1 ATOM C C5 A C 3 95 -27.573 48.658 69.276 1.00 46.97 746 A B C5 1 ATOM C C6 A C 3 95 -26.180 48.726 69.246 1.00 46.97 746 A B C6 1 ATOM N N6 A C 3 95 -25.475 48.826 68.123 1.00 46.97 746 A B N6 1 ATOM N N1 A C 3 95 -25.523 48.687 70.421 1.00 46.97 746 A B N1 1 ATOM C C2 A C 3 95 -26.230 48.577 71.547 1.00 46.97 746 A B C2 1 ATOM N N3 A C 3 95 -27.546 48.491 71.706 1.00 46.97 746 A B N3 1 ATOM C C4 A C 3 95 -28.169 48.541 70.518 1.00 46.97 746 A B C4 1 ATOM P P C C 3 96 -32.901 52.471 71.519 1.00 55.95 747 C B P 1 ATOM O OP1 C C 3 96 -34.000 53.081 72.328 1.00 58.64 747 C B O1P 1 ATOM O OP2 C C 3 96 -32.777 52.806 70.065 1.00 58.64 747 C B O2P 1 ATOM O O5' C C 3 96 -31.502 52.751 72.230 1.00 55.95 747 C B O5* 1 ATOM C C5' C C 3 96 -31.326 52.462 73.628 1.00 55.95 747 C B C5* 1 ATOM C C4' C C 3 96 -29.956 52.884 74.086 1.00 55.95 747 C B C4* 1 ATOM O O4' C C 3 96 -28.954 51.994 73.547 1.00 55.95 747 C B O4* 1 ATOM C C3' C C 3 96 -29.531 54.269 73.653 1.00 55.95 747 C B C3* 1 ATOM O O3' C C 3 96 -30.068 55.216 74.559 1.00 55.95 747 C B O3* 1 ATOM C C2' C C 3 96 -28.003 54.180 73.654 1.00 55.95 747 C B C2* 1 ATOM O O2' C C 3 96 -27.403 54.406 74.911 1.00 55.95 747 C B O2* 1 ATOM C C1' C C 3 96 -27.770 52.716 73.273 1.00 55.95 747 C B C1* 1 ATOM N N1 C C 3 96 -27.409 52.482 71.865 1.00 58.64 747 C B N1 1 ATOM C C2 C C 3 96 -26.054 52.506 71.496 1.00 58.64 747 C B C2 1 ATOM O O2 C C 3 96 -25.193 52.723 72.364 1.00 58.64 747 C B O2 1 ATOM N N3 C C 3 96 -25.722 52.289 70.202 1.00 58.64 747 C B N3 1 ATOM C C4 C C 3 96 -26.679 52.053 69.298 1.00 58.64 747 C B C4 1 ATOM N N4 C C 3 96 -26.312 51.851 68.039 1.00 58.64 747 C B N4 1 ATOM C C5 C C 3 96 -28.057 52.016 69.649 1.00 58.64 747 C B C5 1 ATOM C C6 C C 3 96 -28.375 52.236 70.926 1.00 58.64 747 C B C6 1 ATOM P P C C 3 97 -30.403 56.700 74.056 1.00 92.31 748 C B P 1 ATOM O OP1 C C 3 97 -31.184 57.361 75.125 1.00 60.50 748 C B O1P 1 ATOM O OP2 C C 3 97 -30.953 56.659 72.674 1.00 60.50 748 C B O2P 1 ATOM O O5' C C 3 97 -28.967 57.377 74.036 1.00 92.31 748 C B O5* 1 ATOM C C5' C C 3 97 -28.720 58.541 73.256 1.00 92.31 748 C B C5* 1 ATOM C C4' C C 3 97 -27.519 58.319 72.389 1.00 92.31 748 C B C4* 1 ATOM O O4' C C 3 97 -27.564 56.971 71.882 1.00 92.31 748 C B O4* 1 ATOM C C3' C C 3 97 -27.502 59.226 71.175 1.00 92.31 748 C B C3* 1 ATOM O O3' C C 3 97 -26.971 60.523 71.515 1.00 92.31 748 C B O3* 1 ATOM C C2' C C 3 97 -26.849 58.387 70.079 1.00 92.31 748 C B C2* 1 ATOM O O2' C C 3 97 -25.451 58.517 69.947 1.00 92.31 748 C B O2* 1 ATOM C C1' C C 3 97 -27.188 56.958 70.525 1.00 92.31 748 C B C1* 1 ATOM N N1 C C 3 97 -28.205 56.217 69.757 1.00 60.50 748 C B N1 1 ATOM C C2 C C 3 97 -27.856 55.677 68.512 1.00 60.50 748 C B C2 1 ATOM O O2 C C 3 97 -26.722 55.899 68.055 1.00 60.50 748 C B O2 1 ATOM N N3 C C 3 97 -28.763 54.930 67.836 1.00 60.50 748 C B N3 1 ATOM C C4 C C 3 97 -29.979 54.730 68.349 1.00 60.50 748 C B C4 1 ATOM N N4 C C 3 97 -30.831 53.977 67.659 1.00 60.50 748 C B N4 1 ATOM C C5 C C 3 97 -30.372 55.292 69.597 1.00 60.50 748 C B C5 1 ATOM C C6 C C 3 97 -29.464 56.026 70.259 1.00 60.50 748 C B C6 1 ATOM P P C C 3 98 -25.376 60.777 71.712 1.00 56.25 749 C B P 1 ATOM O OP1 C C 3 98 -25.321 62.011 72.548 1.00 63.50 749 C B O1P 1 ATOM O OP2 C C 3 98 -24.654 60.754 70.399 1.00 63.50 749 C B O2P 1 ATOM O O5' C C 3 98 -24.817 59.587 72.619 1.00 56.25 749 C B O5* 1 ATOM C C5' C C 3 98 -23.894 59.871 73.684 1.00 56.25 749 C B C5* 1 ATOM C C4' C C 3 98 -22.515 59.340 73.366 1.00 56.25 749 C B C4* 1 ATOM O O4' C C 3 98 -22.584 57.899 73.278 1.00 56.25 749 C B O4* 1 ATOM C C3' C C 3 98 -21.829 59.771 72.077 1.00 56.25 749 C B C3* 1 ATOM O O3' C C 3 98 -21.136 61.014 72.191 1.00 56.25 749 C B O3* 1 ATOM C C2' C C 3 98 -20.824 58.646 71.854 1.00 56.25 749 C B C2* 1 ATOM O O2' C C 3 98 -19.603 58.831 72.554 1.00 56.25 749 C B O2* 1 ATOM C C1' C C 3 98 -21.584 57.426 72.391 1.00 56.25 749 C B C1* 1 ATOM N N1 C C 3 98 -22.229 56.632 71.323 1.00 63.50 749 C B N1 1 ATOM C C2 C C 3 98 -21.433 56.104 70.292 1.00 63.50 749 C B C2 1 ATOM O O2 C C 3 98 -20.202 56.249 70.345 1.00 63.50 749 C B O2 1 ATOM N N3 C C 3 98 -22.026 55.446 69.272 1.00 63.50 749 C B N3 1 ATOM C C4 C C 3 98 -23.349 55.285 69.262 1.00 63.50 749 C B C4 1 ATOM N N4 C C 3 98 -23.894 54.659 68.222 1.00 63.50 749 C B N4 1 ATOM C C5 C C 3 98 -24.174 55.765 70.314 1.00 63.50 749 C B C5 1 ATOM C C6 C C 3 98 -23.580 56.429 71.314 1.00 63.50 749 C B C6 1 ATOM P P G C 3 99 -20.763 61.860 70.864 1.00 60.30 750 G B P 1 ATOM O OP1 G C 3 99 -20.241 63.195 71.281 1.00 50.80 750 G B O1P 1 ATOM O OP2 G C 3 99 -21.956 61.783 69.969 1.00 50.80 750 G B O2P 1 ATOM O O5' G C 3 99 -19.545 61.069 70.196 1.00 60.30 750 G B O5* 1 ATOM C C5' G C 3 99 -18.239 61.036 70.819 1.00 60.30 750 G B C5* 1 ATOM C C4' G C 3 99 -17.221 60.382 69.903 1.00 60.30 750 G B C4* 1 ATOM O O4' G C 3 99 -17.654 59.030 69.608 1.00 60.30 750 G B O4* 1 ATOM C C3' G C 3 99 -17.034 61.027 68.535 1.00 60.30 750 G B C3* 1 ATOM O O3' G C 3 99 -16.094 62.091 68.532 1.00 60.30 750 G B O3* 1 ATOM C C2' G C 3 99 -16.545 59.868 67.684 1.00 60.30 750 G B C2* 1 ATOM O O2' G C 3 99 -15.168 59.615 67.862 1.00 60.30 750 G B O2* 1 ATOM C C1' G C 3 99 -17.352 58.709 68.258 1.00 60.30 750 G B C1* 1 ATOM N N9 G C 3 99 -18.608 58.516 67.530 1.00 50.80 750 G B N9 1 ATOM C C8 G C 3 99 -19.886 58.603 68.029 1.00 50.80 750 G B C8 1 ATOM N N7 G C 3 99 -20.804 58.367 67.132 1.00 50.80 750 G B N7 1 ATOM C C5 G C 3 99 -20.089 58.113 65.967 1.00 50.80 750 G B C5 1 ATOM C C6 G C 3 99 -20.541 57.788 64.653 1.00 50.80 750 G B C6 1 ATOM O O6 G C 3 99 -21.698 57.656 64.247 1.00 50.80 750 G B O6 1 ATOM N N1 G C 3 99 -19.485 57.612 63.773 1.00 50.80 750 G B N1 1 ATOM C C2 G C 3 99 -18.166 57.726 64.106 1.00 50.80 750 G B C2 1 ATOM N N2 G C 3 99 -17.287 57.516 63.116 1.00 50.80 750 G B N2 1 ATOM N N3 G C 3 99 -17.729 58.026 65.319 1.00 50.80 750 G B N3 1 ATOM C C4 G C 3 99 -18.738 58.205 66.193 1.00 50.80 750 G B C4 1 ATOM P P U C 3 100 -16.314 63.337 67.539 1.00 58.81 751 U B P 1 ATOM O OP1 U C 3 100 -15.298 64.359 67.885 1.00 35.69 751 U B O1P 1 ATOM O OP2 U C 3 100 -17.768 63.683 67.582 1.00 35.69 751 U B O2P 1 ATOM O O5' U C 3 100 -15.960 62.773 66.092 1.00 58.81 751 U B O5* 1 ATOM C C5' U C 3 100 -14.597 62.552 65.704 1.00 58.81 751 U B C5* 1 ATOM C C4' U C 3 100 -14.519 62.023 64.285 1.00 58.81 751 U B C4* 1 ATOM O O4' U C 3 100 -15.340 60.834 64.163 1.00 58.81 751 U B O4* 1 ATOM C C3' U C 3 100 -14.986 62.922 63.149 1.00 58.81 751 U B C3* 1 ATOM O O3' U C 3 100 -13.940 63.790 62.722 1.00 58.81 751 U B O3* 1 ATOM C C2' U C 3 100 -15.272 61.911 62.049 1.00 58.81 751 U B C2* 1 ATOM O O2' U C 3 100 -14.069 61.500 61.425 1.00 58.81 751 U B O2* 1 ATOM C C1' U C 3 100 -15.834 60.731 62.842 1.00 58.81 751 U B C1* 1 ATOM N N1 U C 3 100 -17.307 60.691 62.884 1.00 35.69 751 U B N1 1 ATOM C C2 U C 3 100 -17.985 60.364 61.712 1.00 35.69 751 U B C2 1 ATOM O O2 U C 3 100 -17.422 60.103 60.662 1.00 35.69 751 U B O2 1 ATOM N N3 U C 3 100 -19.351 60.360 61.813 1.00 35.69 751 U B N3 1 ATOM C C4 U C 3 100 -20.098 60.642 62.919 1.00 35.69 751 U B C4 1 ATOM O O4 U C 3 100 -21.311 60.718 62.808 1.00 35.69 751 U B O4 1 ATOM C C5 U C 3 100 -19.344 60.951 64.090 1.00 35.69 751 U B C5 1 ATOM C C6 U C 3 100 -18.008 60.966 64.036 1.00 35.69 751 U B C6 1 ATOM P P G C 3 101 -14.240 65.350 62.464 1.00 47.70 752 G B P 1 ATOM O OP1 G C 3 101 -12.953 65.968 62.022 1.00 53.17 752 G B O1P 1 ATOM O OP2 G C 3 101 -14.933 65.868 63.673 1.00 53.17 752 G B O2P 1 ATOM O O5' G C 3 101 -15.277 65.374 61.254 1.00 47.70 752 G B O5* 1 ATOM C C5' G C 3 101 -15.008 64.670 60.031 1.00 47.70 752 G B C5* 1 ATOM C C4' G C 3 101 -16.276 64.529 59.232 1.00 47.70 752 G B C4* 1 ATOM O O4' G C 3 101 -17.291 63.920 60.078 1.00 47.70 752 G B O4* 1 ATOM C C3' G C 3 101 -16.879 65.829 58.711 1.00 47.70 752 G B C3* 1 ATOM O O3' G C 3 101 -17.510 65.558 57.458 1.00 47.70 752 G B O3* 1 ATOM C C2' G C 3 101 -17.959 66.131 59.745 1.00 47.70 752 G B C2* 1 ATOM O O2' G C 3 101 -19.020 66.932 59.268 1.00 47.70 752 G B O2* 1 ATOM C C1' G C 3 101 -18.444 64.725 60.077 1.00 47.70 752 G B C1* 1 ATOM N N9 G C 3 101 -19.123 64.603 61.362 1.00 53.17 752 G B N9 1 ATOM C C8 G C 3 101 -18.672 65.005 62.593 1.00 53.17 752 G B C8 1 ATOM N N7 G C 3 101 -19.552 64.827 63.542 1.00 53.17 752 G B N7 1 ATOM C C5 G C 3 101 -20.640 64.260 62.895 1.00 53.17 752 G B C5 1 ATOM C C6 G C 3 101 -21.895 63.874 63.397 1.00 53.17 752 G B C6 1 ATOM O O6 G C 3 101 -22.333 63.983 64.549 1.00 53.17 752 G B O6 1 ATOM N N1 G C 3 101 -22.695 63.329 62.406 1.00 53.17 752 G B N1 1 ATOM C C2 G C 3 101 -22.341 63.193 61.094 1.00 53.17 752 G B C2 1 ATOM N N2 G C 3 101 -23.269 62.648 60.285 1.00 53.17 752 G B N2 1 ATOM N N3 G C 3 101 -21.175 63.568 60.608 1.00 53.17 752 G B N3 1 ATOM C C4 G C 3 101 -20.380 64.089 61.559 1.00 53.17 752 G B C4 1 ATOM N N LYS D 4 1 -14.285 35.422 79.370 1.00 20.00 1 LYS C N 1 ATOM C CA LYS D 4 1 -13.930 34.427 80.415 1.00 20.00 1 LYS C CA 1 ATOM C C LYS D 4 1 -12.966 33.406 79.850 1.00 20.00 1 LYS C C 1 ATOM O O LYS D 4 1 -11.959 33.107 80.516 1.00 20.00 1 LYS C O 1 ATOM C CB LYS D 4 1 -15.191 33.769 80.980 1.00 20.00 1 LYS C CB 1 ATOM C CG LYS D 4 1 -16.164 34.744 81.623 1.00 20.00 1 LYS C CG 1 ATOM C CD LYS D 4 1 -17.265 34.011 82.373 1.00 20.00 1 LYS C CD 1 ATOM C CE LYS D 4 1 -18.238 34.986 83.016 1.00 20.00 1 LYS C CE 1 ATOM N NZ LYS D 4 1 -19.322 34.282 83.755 1.00 20.00 1 LYS C NZ 1 ATOM N N ALA D 4 2 -13.574 36.036 78.725 1.00 20.00 2 ALA C N 1 ATOM C CA ALA D 4 2 -13.610 37.398 78.160 1.00 20.00 2 ALA C CA 1 ATOM C C ALA D 4 2 -13.719 37.429 76.640 1.00 20.00 2 ALA C C 1 ATOM O O ALA D 4 2 -13.409 36.417 75.970 1.00 20.00 2 ALA C O 1 ATOM C CB ALA D 4 2 -12.367 38.174 78.566 1.00 20.00 2 ALA C CB 1 ATOM N N LYS D 4 3 -14.038 38.610 76.136 1.00 20.00 3 LYS C N 1 ATOM C CA LYS D 4 3 -14.140 38.813 74.685 1.00 20.00 3 LYS C CA 1 ATOM C C LYS D 4 3 -12.763 39.161 74.142 1.00 20.00 3 LYS C C 1 ATOM O O LYS D 4 3 -12.224 40.225 74.463 1.00 20.00 3 LYS C O 1 ATOM C CB LYS D 4 3 -15.185 39.884 74.366 1.00 20.00 3 LYS C CB 1 ATOM C CG LYS D 4 3 -16.585 39.552 74.856 1.00 20.00 3 LYS C CG 1 ATOM C CD LYS D 4 3 -17.610 40.527 74.300 1.00 20.00 3 LYS C CD 1 ATOM C CE LYS D 4 3 -19.010 40.194 74.790 1.00 20.00 3 LYS C CE 1 ATOM N NZ LYS D 4 3 -20.026 41.142 74.253 1.00 20.00 3 LYS C NZ 1 ATOM N N LYS D 4 4 -12.199 38.270 73.370 1.00 20.00 4 LYS C N 1 ATOM C CA LYS D 4 4 -10.841 38.463 72.796 1.00 20.00 4 LYS C CA 1 ATOM C C LYS D 4 4 -9.784 39.029 73.740 1.00 20.00 4 LYS C C 1 ATOM O O LYS D 4 4 -9.011 39.974 73.449 1.00 20.00 4 LYS C O 1 ATOM C CB LYS D 4 4 -10.891 39.433 71.614 1.00 20.00 4 LYS C CB 1 ATOM C CG LYS D 4 4 -11.782 38.974 70.471 1.00 20.00 4 LYS C CG 1 ATOM C CD LYS D 4 4 -11.599 39.849 69.242 1.00 20.00 4 LYS C CD 1 ATOM C CE LYS D 4 4 -12.490 39.389 68.099 1.00 20.00 4 LYS C CE 1 ATOM N NZ LYS D 4 4 -12.321 40.238 66.888 1.00 20.00 4 LYS C NZ 1 ATOM N N SER D 4 5 -8.672 37.269 76.724 1.00 0.00 5 SER C N 1 ATOM C CA SER D 4 5 -8.335 38.489 76.013 1.00 0.00 5 SER C CA 1 ATOM C C SER D 4 5 -7.770 38.088 74.651 1.00 0.00 5 SER C C 1 ATOM O O SER D 4 5 -8.311 37.197 73.995 1.00 0.00 5 SER C O 1 ATOM C CB SER D 4 5 -7.388 39.352 76.849 1.00 0.00 5 SER C CB 1 ATOM O OG SER D 4 5 -6.157 38.688 77.075 1.00 0.00 5 SER C OG 1 ATOM N N GLY D 4 6 -6.665 38.721 74.209 1.00 0.00 6 GLY C N 1 ATOM C CA GLY D 4 6 -6.060 38.404 72.924 1.00 0.00 6 GLY C CA 1 ATOM C C GLY D 4 6 -4.595 38.802 72.804 1.00 0.00 6 GLY C C 1 ATOM O O GLY D 4 6 -3.723 37.966 72.567 1.00 0.00 6 GLY C O 1 ATOM N N GLU D 4 7 -4.623 40.133 72.600 1.00 0.00 7 GLU C N 1 ATOM C CA GLU D 4 7 -3.351 40.811 72.310 1.00 0.00 7 GLU C CA 1 ATOM C C GLU D 4 7 -3.165 42.172 72.983 1.00 0.00 7 GLU C C 1 ATOM O O GLU D 4 7 -2.967 43.194 72.309 1.00 0.00 7 GLU C O 1 ATOM C CB GLU D 4 7 -3.198 41.043 70.805 1.00 0.00 7 GLU C CB 1 ATOM C CG GLU D 4 7 -3.208 39.769 69.977 1.00 0.00 7 GLU C CG 1 ATOM C CD GLU D 4 7 -3.055 40.037 68.493 1.00 0.00 7 GLU C CD 1 ATOM O OE1 GLU D 4 7 -2.941 41.222 68.112 1.00 0.00 7 GLU C OE1 1 ATOM O OE2 GLU D 4 7 -3.048 39.064 67.710 1.00 0.00 7 GLU C OE2 1 ATOM N N ASN D 4 8 -3.232 42.167 74.302 1.00 0.00 8 ASN C N 1 ATOM C CA ASN D 4 8 -3.075 43.408 75.071 1.00 0.00 8 ASN C CA 1 ATOM C C ASN D 4 8 -1.569 43.555 75.292 1.00 0.00 8 ASN C C 1 ATOM O O ASN D 4 8 -1.108 44.518 75.922 1.00 0.00 8 ASN C O 1 ATOM C CB ASN D 4 8 -3.871 43.304 76.359 1.00 0.00 8 ASN C CB 1 ATOM C CG ASN D 4 8 -2.520 42.445 77.428 1.00 0.00 8 ASN C CG 1 ATOM O OD1 ASN D 4 8 -1.475 42.756 77.994 1.00 0.00 8 ASN C OD1 1 ATOM N ND2 ASN D 4 8 -2.992 41.190 77.420 1.00 0.00 8 ASN C ND2 1 ATOM N N ILE D 4 9 -0.988 42.554 74.847 1.00 0.00 9 ILE C N 1 ATOM C CA ILE D 4 9 0.430 42.528 74.522 1.00 0.00 9 ILE C CA 1 ATOM C C ILE D 4 9 0.804 43.519 73.433 1.00 0.00 9 ILE C C 1 ATOM O O ILE D 4 9 1.570 44.456 73.658 1.00 0.00 9 ILE C O 1 ATOM C CB ILE D 4 9 0.856 41.122 74.065 1.00 0.00 9 ILE C CB 1 ATOM C CG1 ILE D 4 9 0.589 40.071 75.138 1.00 0.00 9 ILE C CG1 1 ATOM C CG2 ILE D 4 9 2.349 41.068 73.725 1.00 0.00 9 ILE C CG2 1 ATOM C CD1 ILE D 4 9 1.366 40.345 76.425 1.00 0.00 9 ILE C CD1 1 ATOM N N ASN D 4 10 0.250 43.312 72.238 1.00 0.00 10 ASN C N 1 ATOM C CA ASN D 4 10 0.507 44.151 71.089 1.00 0.00 10 ASN C CA 1 ATOM C C ASN D 4 10 0.424 45.638 71.393 1.00 0.00 10 ASN C C 1 ATOM O O ASN D 4 10 1.345 46.393 71.086 1.00 0.00 10 ASN C O 1 ATOM C CB ASN D 4 10 -0.486 43.810 69.971 1.00 0.00 10 ASN C CB 1 ATOM C CG ASN D 4 10 -0.168 42.543 69.192 1.00 0.00 10 ASN C CG 1 ATOM O OD1 ASN D 4 10 -0.289 42.514 67.972 1.00 0.00 10 ASN C OD1 1 ATOM N ND2 ASN D 4 10 0.237 41.478 69.903 1.00 0.00 10 ASN C ND2 1 ATOM N N ASN D 4 11 -0.675 46.080 72.012 1.00 0.00 11 ASN C N 1 ATOM C CA ASN D 4 11 -0.837 47.480 72.337 1.00 0.00 11 ASN C CA 1 ATOM C C ASN D 4 11 0.045 47.868 73.517 1.00 0.00 11 ASN C C 1 ATOM O O ASN D 4 11 0.431 49.029 73.677 1.00 0.00 11 ASN C O 1 ATOM C CB ASN D 4 11 -2.310 47.797 72.653 1.00 0.00 11 ASN C CB 1 ATOM C CG ASN D 4 11 -3.262 47.650 71.474 1.00 0.00 11 ASN C CG 1 ATOM O OD1 ASN D 4 11 -3.164 48.372 70.488 1.00 0.00 11 ASN C OD1 1 ATOM N ND2 ASN D 4 11 -4.210 46.701 71.586 1.00 0.00 11 ASN C ND2 1 ATOM N N LYS D 4 12 0.388 46.886 74.355 1.00 0.00 12 LYS C N 1 ATOM C CA LYS D 4 12 1.218 47.105 75.519 1.00 0.00 12 LYS C CA 1 ATOM C C LYS D 4 12 2.622 47.519 75.116 1.00 0.00 12 LYS C C 1 ATOM O O LYS D 4 12 3.181 48.482 75.647 1.00 0.00 12 LYS C O 1 ATOM C CB LYS D 4 12 1.280 45.835 76.383 1.00 0.00 12 LYS C CB 1 ATOM C CG LYS D 4 12 1.999 46.061 77.710 1.00 0.00 12 LYS C CG 1 ATOM C CD LYS D 4 12 1.240 47.018 78.624 1.00 0.00 12 LYS C CD 1 ATOM C CE LYS D 4 12 -0.036 46.394 79.188 1.00 0.00 12 LYS C CE 1 ATOM N NZ LYS D 4 12 -0.741 47.336 80.072 1.00 0.00 12 LYS C NZ 1 ATOM N N LEU D 4 13 3.213 46.785 74.164 1.00 0.00 13 LEU C N 1 ATOM C CA LEU D 4 13 4.544 47.092 73.683 1.00 0.00 13 LEU C CA 1 ATOM C C LEU D 4 13 4.436 48.210 72.671 1.00 0.00 13 LEU C C 1 ATOM O O LEU D 4 13 5.386 48.911 72.360 1.00 0.00 13 LEU C O 1 ATOM C CB LEU D 4 13 5.186 45.853 73.040 1.00 0.00 13 LEU C CB 1 ATOM C CG LEU D 4 13 6.696 46.005 72.850 1.00 0.00 13 LEU C CG 1 ATOM C CD1 LEU D 4 13 7.343 44.689 72.428 1.00 0.00 13 LEU C CD1 1 ATOM C CD2 LEU D 4 13 7.050 47.005 71.769 1.00 0.00 13 LEU C CD2 1 ATOM N N GLN D 4 14 3.230 48.422 72.152 1.00 0.00 14 GLN C N 1 ATOM C CA GLN D 4 14 2.981 49.461 71.183 1.00 0.00 14 GLN C CA 1 ATOM C C GLN D 4 14 3.397 50.797 71.760 1.00 0.00 14 GLN C C 1 ATOM O O GLN D 4 14 4.035 51.616 71.091 1.00 0.00 14 GLN C O 1 ATOM C CB GLN D 4 14 1.503 49.492 70.815 1.00 0.00 14 GLN C CB 1 ATOM C CG GLN D 4 14 1.184 50.467 69.690 1.00 0.00 14 GLN C CG 1 ATOM C CD GLN D 4 14 1.923 50.119 68.410 1.00 0.00 14 GLN C CD 1 ATOM O OE1 GLN D 4 14 2.650 50.944 67.860 1.00 0.00 14 GLN C OE1 1 ATOM N NE2 GLN D 4 14 1.730 48.884 67.919 1.00 0.00 14 GLN C NE2 1 ATOM N N LEU D 4 15 3.046 51.023 73.030 1.00 0.00 15 LEU C N 1 ATOM C CA LEU D 4 15 3.386 52.248 73.718 1.00 0.00 15 LEU C CA 1 ATOM C C LEU D 4 15 4.888 52.380 73.882 1.00 0.00 15 LEU C C 1 ATOM O O LEU D 4 15 5.472 53.402 73.526 1.00 0.00 15 LEU C O 1 ATOM C CB LEU D 4 15 2.714 52.280 75.097 1.00 0.00 15 LEU C CB 1 ATOM C CG LEU D 4 15 1.185 52.323 75.000 1.00 0.00 15 LEU C CG 1 ATOM C CD1 LEU D 4 15 0.534 52.211 76.376 1.00 0.00 15 LEU C CD1 1 ATOM C CD2 LEU D 4 15 0.701 53.623 74.363 1.00 0.00 15 LEU C CD2 1 ATOM N N VAL D 4 16 5.524 51.330 74.418 1.00 0.00 16 VAL C N 1 ATOM C CA VAL D 4 16 6.962 51.292 74.633 1.00 0.00 16 VAL C CA 1 ATOM C C VAL D 4 16 7.726 51.891 73.463 1.00 0.00 16 VAL C C 1 ATOM O O VAL D 4 16 8.735 52.574 73.635 1.00 0.00 16 VAL C O 1 ATOM C CB VAL D 4 16 7.460 49.854 74.848 1.00 0.00 16 VAL C CB 1 ATOM C CG1 VAL D 4 16 8.982 49.800 74.982 1.00 0.00 16 VAL C CG1 1 ATOM C CG2 VAL D 4 16 6.865 49.226 76.099 1.00 0.00 16 VAL C CG2 1 ATOM N N MET D 4 17 7.233 51.632 72.245 1.00 0.00 17 MET C N 1 ATOM C CA MET D 4 17 7.853 52.123 71.038 1.00 0.00 17 MET C CA 1 ATOM C C MET D 4 17 8.014 53.637 71.039 1.00 0.00 17 MET C C 1 ATOM O O MET D 4 17 8.937 54.184 70.447 1.00 0.00 17 MET C O 1 ATOM C CB MET D 4 17 7.040 51.697 69.803 1.00 0.00 17 MET C CB 1 ATOM C CG MET D 4 17 7.073 50.182 69.577 1.00 0.00 17 MET C CG 1 ATOM S SD MET D 4 17 6.080 49.619 68.191 1.00 0.00 17 MET C SD 1 ATOM C CE MET D 4 17 7.131 50.587 67.073 1.00 0.00 17 MET C CE 1 ATOM N N LYS D 4 18 7.108 54.349 71.712 1.00 0.00 18 LYS C N 1 ATOM C CA LYS D 4 18 7.162 55.799 71.779 1.00 0.00 18 LYS C CA 1 ATOM C C LYS D 4 18 7.538 56.331 73.155 1.00 0.00 18 LYS C C 1 ATOM O O LYS D 4 18 8.113 57.415 73.279 1.00 0.00 18 LYS C O 1 ATOM C CB LYS D 4 18 5.818 56.406 71.356 1.00 0.00 18 LYS C CB 1 ATOM C CG LYS D 4 18 5.722 56.604 69.842 1.00 0.00 18 LYS C CG 1 ATOM C CD LYS D 4 18 5.240 55.349 69.119 1.00 0.00 18 LYS C CD 1 ATOM C CE LYS D 4 18 3.717 55.234 69.106 1.00 0.00 18 LYS C CE 1 ATOM N NZ LYS D 4 18 3.218 54.640 70.359 1.00 0.00 18 LYS C NZ 1 ATOM N N SER D 4 19 7.214 55.569 74.206 1.00 0.00 19 SER C N 1 ATOM C CA SER D 4 19 7.506 55.971 75.563 1.00 0.00 19 SER C CA 1 ATOM C C SER D 4 19 8.988 55.863 75.902 1.00 0.00 19 SER C C 1 ATOM O O SER D 4 19 9.614 56.832 76.339 1.00 0.00 19 SER C O 1 ATOM C CB SER D 4 19 6.691 55.114 76.517 1.00 0.00 19 SER C CB 1 ATOM O OG SER D 4 19 7.112 53.767 76.467 1.00 0.00 19 SER C OG 1 ATOM N N GLY D 4 20 9.753 54.155 76.197 1.00 0.00 20 GLY C N 1 ATOM C CA GLY D 4 20 11.350 54.273 76.162 1.00 0.00 20 GLY C CA 1 ATOM C C GLY D 4 20 12.061 53.404 77.215 1.00 0.00 20 GLY C C 1 ATOM O O GLY D 4 20 11.474 52.509 77.792 1.00 0.00 20 GLY C O 1 ATOM N N LYS D 4 21 13.854 52.750 80.225 1.00 0.00 21 LYS C N 1 ATOM C CA LYS D 4 21 14.759 52.216 79.235 1.00 0.00 21 LYS C CA 1 ATOM C C LYS D 4 21 14.388 50.820 78.776 1.00 0.00 21 LYS C C 1 ATOM O O LYS D 4 21 13.535 50.155 79.362 1.00 0.00 21 LYS C O 1 ATOM C CB LYS D 4 21 16.193 52.182 79.776 1.00 0.00 21 LYS C CB 1 ATOM C CG LYS D 4 21 16.745 53.583 80.042 1.00 0.00 21 LYS C CG 1 ATOM C CD LYS D 4 21 16.983 54.372 78.757 1.00 0.00 21 LYS C CD 1 ATOM C CE LYS D 4 21 18.252 53.932 78.030 1.00 0.00 21 LYS C CE 1 ATOM N NZ LYS D 4 21 18.032 52.680 77.285 1.00 0.00 21 LYS C NZ 1 ATOM N N TYR D 4 22 15.051 50.362 77.699 1.00 0.00 22 TYR C N 1 ATOM C CA TYR D 4 22 14.815 49.051 77.136 1.00 0.00 22 TYR C CA 1 ATOM C C TYR D 4 22 15.779 48.802 75.993 1.00 0.00 22 TYR C C 1 ATOM O O TYR D 4 22 16.343 49.740 75.430 1.00 0.00 22 TYR C O 1 ATOM C CB TYR D 4 22 13.375 48.929 76.611 1.00 0.00 22 TYR C CB 1 ATOM C CG TYR D 4 22 13.066 49.873 75.475 1.00 0.00 22 TYR C CG 1 ATOM C CD1 TYR D 4 22 13.268 49.468 74.153 1.00 0.00 22 TYR C CD1 1 ATOM C CD2 TYR D 4 22 12.569 51.151 75.735 1.00 0.00 22 TYR C CD2 1 ATOM C CE1 TYR D 4 22 12.980 50.335 73.100 1.00 0.00 22 TYR C CE1 1 ATOM C CE2 TYR D 4 22 12.288 52.004 74.678 1.00 0.00 22 TYR C CE2 1 ATOM C CZ TYR D 4 22 12.486 51.605 73.371 1.00 0.00 22 TYR C CZ 1 ATOM O OH TYR D 4 22 12.199 52.467 72.327 1.00 0.00 22 TYR C OH 1 ATOM N N THR D 4 23 15.983 47.525 75.636 1.00 0.00 23 THR C N 1 ATOM C CA THR D 4 23 16.882 47.165 74.558 1.00 0.00 23 THR C CA 1 ATOM C C THR D 4 23 16.358 45.961 73.802 1.00 0.00 23 THR C C 1 ATOM O O THR D 4 23 15.796 45.041 74.382 1.00 0.00 23 THR C O 1 ATOM C CB THR D 4 23 18.305 46.867 75.061 1.00 0.00 23 THR C CB 1 ATOM O OG1 THR D 4 23 19.184 46.658 73.979 1.00 0.00 23 THR C OG1 1 ATOM C CG2 THR D 4 23 18.456 45.732 75.836 1.00 0.00 23 THR C CG2 1 ATOM N N LEU D 4 24 16.552 45.947 72.485 1.00 0.00 24 LEU C N 1 ATOM C CA LEU D 4 24 16.102 44.871 71.633 1.00 0.00 24 LEU C CA 1 ATOM C C LEU D 4 24 17.299 44.096 71.109 1.00 0.00 24 LEU C C 1 ATOM O O LEU D 4 24 18.440 44.550 71.225 1.00 0.00 24 LEU C O 1 ATOM C CB LEU D 4 24 15.264 45.411 70.461 1.00 0.00 24 LEU C CB 1 ATOM C CG LEU D 4 24 16.041 46.423 69.611 1.00 0.00 24 LEU C CG 1 ATOM C CD1 LEU D 4 24 16.195 47.767 70.321 1.00 0.00 24 LEU C CD1 1 ATOM C CD2 LEU D 4 24 17.430 45.946 69.233 1.00 0.00 24 LEU C CD2 1 ATOM N N GLY D 4 25 17.065 42.954 70.466 1.00 0.00 25 GLY C N 1 ATOM C CA GLY D 4 25 18.156 42.192 69.904 1.00 0.00 25 GLY C CA 1 ATOM C C GLY D 4 25 18.702 41.143 70.843 1.00 0.00 25 GLY C C 1 ATOM O O GLY D 4 25 18.728 41.317 72.055 1.00 0.00 25 GLY C O 1 ATOM N N TYR D 4 26 19.164 40.023 70.267 1.00 0.00 26 TYR C N 1 ATOM C CA TYR D 4 26 19.705 38.920 71.032 1.00 0.00 26 TYR C CA 1 ATOM C C TYR D 4 26 20.944 39.293 71.833 1.00 0.00 26 TYR C C 1 ATOM O O TYR D 4 26 21.003 39.278 73.038 1.00 0.00 26 TYR C O 1 ATOM C CB TYR D 4 26 20.033 37.745 70.089 1.00 0.00 26 TYR C CB 1 ATOM C CG TYR D 4 26 20.477 36.493 70.800 1.00 0.00 26 TYR C CG 1 ATOM C CD1 TYR D 4 26 20.159 36.290 72.145 1.00 0.00 26 TYR C CD1 1 ATOM C CD2 TYR D 4 26 21.209 35.521 70.112 1.00 0.00 26 TYR C CD2 1 ATOM C CE1 TYR D 4 26 20.572 35.134 72.796 1.00 0.00 26 TYR C CE1 1 ATOM C CE2 TYR D 4 26 21.619 34.360 70.765 1.00 0.00 26 TYR C CE2 1 ATOM C CZ TYR D 4 26 21.296 34.178 72.100 1.00 0.00 26 TYR C CZ 1 ATOM O OH TYR D 4 26 21.725 33.093 72.701 1.00 0.00 26 TYR C OH 1 ATOM N N LYS D 4 27 22.025 39.623 71.147 1.00 0.00 27 LYS C N 1 ATOM C CA LYS D 4 27 23.267 39.986 71.778 1.00 0.00 27 LYS C CA 1 ATOM C C LYS D 4 27 23.157 40.984 72.906 1.00 0.00 27 LYS C C 1 ATOM O O LYS D 4 27 23.622 40.739 74.021 1.00 0.00 27 LYS C O 1 ATOM C CB LYS D 4 27 24.269 40.481 70.740 1.00 0.00 27 LYS C CB 1 ATOM C CG LYS D 4 27 24.608 39.419 69.695 1.00 0.00 27 LYS C CG 1 ATOM C CD LYS D 4 27 25.706 38.468 70.167 1.00 0.00 27 LYS C CD 1 ATOM C CE LYS D 4 27 25.148 37.268 70.931 1.00 0.00 27 LYS C CE 1 ATOM N NZ LYS D 4 27 24.945 37.582 72.352 1.00 0.00 27 LYS C NZ 1 ATOM N N THR D 4 28 22.532 42.128 72.629 1.00 0.00 28 THR C N 1 ATOM C CA THR D 4 28 22.368 43.155 73.636 1.00 0.00 28 THR C CA 1 ATOM C C THR D 4 28 21.614 42.625 74.850 1.00 0.00 28 THR C C 1 ATOM O O THR D 4 28 21.874 43.031 75.984 1.00 0.00 28 THR C O 1 ATOM C CB THR D 4 28 21.640 44.363 73.054 1.00 0.00 28 THR C CB 1 ATOM O OG1 THR D 4 28 20.358 43.971 72.605 1.00 0.00 28 THR C OG1 1 ATOM C CG2 THR D 4 28 22.408 44.955 71.863 1.00 0.00 28 THR C CG2 1 ATOM N N VAL D 4 29 20.671 41.699 74.621 1.00 0.00 29 VAL C N 1 ATOM C CA VAL D 4 29 19.899 41.104 75.696 1.00 0.00 29 VAL C CA 1 ATOM C C VAL D 4 29 20.793 40.193 76.513 1.00 0.00 29 VAL C C 1 ATOM O O VAL D 4 29 20.830 40.273 77.738 1.00 0.00 29 VAL C O 1 ATOM C CB VAL D 4 29 18.690 40.302 75.167 1.00 0.00 29 VAL C CB 1 ATOM C CG1 VAL D 4 29 19.064 39.076 74.412 1.00 0.00 29 VAL C CG1 1 ATOM C CG2 VAL D 4 29 17.815 39.795 76.288 1.00 0.00 29 VAL C CG2 1 ATOM N N LEU D 4 30 21.546 39.317 75.835 1.00 0.00 30 LEU C N 1 ATOM C CA LEU D 4 30 22.445 38.396 76.486 1.00 0.00 30 LEU C CA 1 ATOM C C LEU D 4 30 23.445 39.190 77.306 1.00 0.00 30 LEU C C 1 ATOM O O LEU D 4 30 23.892 38.779 78.376 1.00 0.00 30 LEU C O 1 ATOM C CB LEU D 4 30 23.208 37.550 75.455 1.00 0.00 30 LEU C CB 1 ATOM C CG LEU D 4 30 23.892 36.335 76.084 1.00 0.00 30 LEU C CG 1 ATOM C CD1 LEU D 4 30 24.449 35.393 75.020 1.00 0.00 30 LEU C CD1 1 ATOM C CD2 LEU D 4 30 25.054 36.719 76.959 1.00 0.00 30 LEU C CD2 1 ATOM N N LYS D 4 31 23.801 40.374 76.807 1.00 0.00 31 LYS C N 1 ATOM C CA LYS D 4 31 24.728 41.253 77.472 1.00 0.00 31 LYS C CA 1 ATOM C C LYS D 4 31 24.056 41.792 78.714 1.00 0.00 31 LYS C C 1 ATOM O O LYS D 4 31 24.593 41.717 79.815 1.00 0.00 31 LYS C O 1 ATOM C CB LYS D 4 31 25.111 42.408 76.538 1.00 0.00 31 LYS C CB 1 ATOM C CG LYS D 4 31 26.374 43.135 76.989 1.00 0.00 31 LYS C CG 1 ATOM C CD LYS D 4 31 26.091 44.183 78.041 1.00 0.00 31 LYS C CD 1 ATOM C CE LYS D 4 31 26.320 43.714 79.277 1.00 0.00 31 LYS C CE 1 ATOM N NZ LYS D 4 31 25.838 44.999 80.155 1.00 0.00 31 LYS C NZ 1 ATOM N N THR D 4 32 22.835 42.312 78.566 1.00 0.00 32 THR C N 1 ATOM C CA THR D 4 32 22.086 42.868 79.678 1.00 0.00 32 THR C CA 1 ATOM C C THR D 4 32 21.956 41.852 80.797 1.00 0.00 32 THR C C 1 ATOM O O THR D 4 32 22.015 42.195 81.979 1.00 0.00 32 THR C O 1 ATOM C CB THR D 4 32 20.698 43.314 79.222 1.00 0.00 32 THR C CB 1 ATOM O OG1 THR D 4 32 20.815 44.311 78.216 1.00 0.00 32 THR C OG1 1 ATOM C CG2 THR D 4 32 19.900 43.888 80.358 1.00 0.00 32 THR C CG2 1 ATOM N N LEU D 4 33 21.771 40.586 80.420 1.00 0.00 33 LEU C N 1 ATOM C CA LEU D 4 33 21.639 39.517 81.375 1.00 0.00 33 LEU C CA 1 ATOM C C LEU D 4 33 22.937 39.361 82.137 1.00 0.00 33 LEU C C 1 ATOM O O LEU D 4 33 22.962 39.458 83.361 1.00 0.00 33 LEU C O 1 ATOM C CB LEU D 4 33 21.302 38.206 80.655 1.00 0.00 33 LEU C CB 1 ATOM C CG LEU D 4 33 19.938 38.153 79.961 1.00 0.00 33 LEU C CG 1 ATOM C CD1 LEU D 4 33 19.858 36.918 79.073 1.00 0.00 33 LEU C CD1 1 ATOM C CD2 LEU D 4 33 18.831 38.160 81.002 1.00 0.00 33 LEU C CD2 1 ATOM N N ARG D 4 34 24.040 39.134 81.417 1.00 0.00 34 ARG C N 1 ATOM C CA ARG D 4 34 25.337 38.976 82.046 1.00 0.00 34 ARG C CA 1 ATOM C C ARG D 4 34 25.717 40.166 82.909 1.00 0.00 34 ARG C C 1 ATOM O O ARG D 4 34 26.292 40.009 83.987 1.00 0.00 34 ARG C O 1 ATOM C CB ARG D 4 34 26.417 38.747 80.987 1.00 0.00 34 ARG C CB 1 ATOM C CG ARG D 4 34 26.248 37.408 80.271 1.00 0.00 34 ARG C CG 1 ATOM C CD ARG D 4 34 27.322 37.174 79.209 1.00 0.00 34 ARG C CD 1 ATOM N NE ARG D 4 34 27.154 38.122 78.100 1.00 0.00 34 ARG C NE 1 ATOM C CZ ARG D 4 34 28.038 38.214 77.083 1.00 0.00 34 ARG C CZ 1 ATOM N NH1 ARG D 4 34 29.134 37.436 77.073 1.00 0.00 34 ARG C NH1 1 ATOM N NH2 ARG D 4 34 27.818 39.092 76.086 1.00 0.00 34 ARG C NH2 1 ATOM N N SER D 4 35 25.396 41.381 82.443 1.00 0.00 35 SER C N 1 ATOM C CA SER D 4 35 25.682 42.574 83.205 1.00 0.00 35 SER C CA 1 ATOM C C SER D 4 35 24.728 42.692 84.357 1.00 0.00 35 SER C C 1 ATOM O O SER D 4 35 24.950 43.475 85.281 1.00 0.00 35 SER C O 1 ATOM C CB SER D 4 35 25.548 43.758 82.387 1.00 0.00 35 SER C CB 1 ATOM O OG SER D 4 35 26.737 43.456 81.645 1.00 0.00 35 SER C OG 1 ATOM N N SER D 4 36 23.642 41.915 84.308 1.00 0.00 36 SER C N 1 ATOM C CA SER D 4 36 22.661 41.913 85.363 1.00 0.00 36 SER C CA 1 ATOM C C SER D 4 36 21.837 43.176 85.423 1.00 0.00 36 SER C C 1 ATOM O O SER D 4 36 21.287 43.521 86.467 1.00 0.00 36 SER C O 1 ATOM C CB SER D 4 36 23.364 41.752 86.724 1.00 0.00 36 SER C CB 1 ATOM O OG SER D 4 36 24.020 40.491 86.777 1.00 0.00 36 SER C OG 1 ATOM N N LYS D 4 37 21.733 43.886 84.295 1.00 0.00 37 LYS C N 1 ATOM C CA LYS D 4 37 20.977 45.119 84.233 1.00 0.00 37 LYS C CA 1 ATOM C C LYS D 4 37 19.526 44.875 83.848 1.00 0.00 37 LYS C C 1 ATOM O O LYS D 4 37 18.614 45.550 84.325 1.00 0.00 37 LYS C O 1 ATOM C CB LYS D 4 37 21.628 46.076 83.228 1.00 0.00 37 LYS C CB 1 ATOM C CG LYS D 4 37 23.004 46.558 83.691 1.00 0.00 37 LYS C CG 1 ATOM C CD LYS D 4 37 23.601 47.605 82.756 1.00 0.00 37 LYS C CD 1 ATOM C CE LYS D 4 37 24.154 46.999 81.477 1.00 0.00 37 LYS C CE 1 ATOM N NZ LYS D 4 37 23.080 46.671 80.522 1.00 0.00 37 LYS C NZ 1 ATOM N N GLY D 4 38 19.296 43.900 82.987 1.00 0.00 38 GLY C N 1 ATOM C CA GLY D 4 38 17.956 43.560 82.528 1.00 0.00 38 GLY C CA 1 ATOM C C GLY D 4 38 17.055 43.282 83.698 1.00 0.00 38 GLY C C 1 ATOM O O GLY D 4 38 17.508 42.874 84.766 1.00 0.00 38 GLY C O 1 ATOM N N LYS D 4 39 15.753 43.515 83.508 1.00 0.00 39 LYS C N 1 ATOM C CA LYS D 4 39 14.770 43.273 84.539 1.00 0.00 39 LYS C CA 1 ATOM C C LYS D 4 39 13.887 42.151 84.077 1.00 0.00 39 LYS C C 1 ATOM O O LYS D 4 39 13.593 41.265 84.871 1.00 0.00 39 LYS C O 1 ATOM C CB LYS D 4 39 13.940 44.532 84.812 1.00 0.00 39 LYS C CB 1 ATOM C CG LYS D 4 39 14.781 45.669 85.393 1.00 0.00 39 LYS C CG 1 ATOM C CD LYS D 4 39 15.256 45.376 86.813 1.00 0.00 39 LYS C CD 1 ATOM C CE LYS D 4 39 14.149 45.572 87.846 1.00 0.00 39 LYS C CE 1 ATOM N NZ LYS D 4 39 13.225 44.423 87.860 1.00 0.00 39 LYS C NZ 1 ATOM N N LEU D 4 40 13.521 42.148 82.785 1.00 0.00 40 LEU C N 1 ATOM C CA LEU D 4 40 12.659 41.124 82.231 1.00 0.00 40 LEU C CA 1 ATOM C C LEU D 4 40 13.058 40.839 80.797 1.00 0.00 40 LEU C C 1 ATOM O O LEU D 4 40 13.628 41.690 80.117 1.00 0.00 40 LEU C O 1 ATOM C CB LEU D 4 40 11.196 41.585 82.279 1.00 0.00 40 LEU C CB 1 ATOM C CG LEU D 4 40 10.516 41.308 83.602 1.00 0.00 40 LEU C CG 1 ATOM C CD1 LEU D 4 40 11.209 41.869 84.797 1.00 0.00 40 LEU C CD1 1 ATOM C CD2 LEU D 4 40 9.122 41.853 83.698 1.00 0.00 40 LEU C CD2 1 ATOM N N ILE D 4 41 12.759 39.622 80.324 1.00 0.00 41 ILE C N 1 ATOM C CA ILE D 4 41 13.101 39.199 78.981 1.00 0.00 41 ILE C CA 1 ATOM C C ILE D 4 41 11.890 38.610 78.272 1.00 0.00 41 ILE C C 1 ATOM O O ILE D 4 41 11.361 37.577 78.675 1.00 0.00 41 ILE C O 1 ATOM C CB ILE D 4 41 14.239 38.161 79.028 1.00 0.00 41 ILE C CB 1 ATOM C CG1 ILE D 4 41 15.539 38.836 79.464 1.00 0.00 41 ILE C CG1 1 ATOM C CG2 ILE D 4 41 14.415 37.472 77.675 1.00 0.00 41 ILE C CG2 1 ATOM C CD1 ILE D 4 41 15.931 40.020 78.618 1.00 0.00 41 ILE C CD1 1 ATOM N N ILE D 4 42 11.445 39.258 77.184 1.00 0.00 42 ILE C N 1 ATOM C CA ILE D 4 42 10.302 38.784 76.424 1.00 0.00 42 ILE C CA 1 ATOM C C ILE D 4 42 10.775 38.048 75.186 1.00 0.00 42 ILE C C 1 ATOM O O ILE D 4 42 11.511 38.598 74.379 1.00 0.00 42 ILE C O 1 ATOM C CB ILE D 4 42 9.375 39.937 76.000 1.00 0.00 42 ILE C CB 1 ATOM C CG1 ILE D 4 42 8.688 40.583 77.203 1.00 0.00 42 ILE C CG1 1 ATOM C CG2 ILE D 4 42 8.275 39.457 75.049 1.00 0.00 42 ILE C CG2 1 ATOM C CD1 ILE D 4 42 9.570 41.620 77.890 1.00 0.00 42 ILE C CD1 1 ATOM N N LEU D 4 43 10.335 36.792 75.013 1.00 0.00 43 LEU C N 1 ATOM C CA LEU D 4 43 10.741 35.991 73.875 1.00 0.00 43 LEU C CA 1 ATOM C C LEU D 4 43 9.598 35.658 72.925 1.00 0.00 43 LEU C C 1 ATOM O O LEU D 4 43 8.494 35.322 73.340 1.00 0.00 43 LEU C O 1 ATOM C CB LEU D 4 43 11.383 34.669 74.347 1.00 0.00 43 LEU C CB 1 ATOM C CG LEU D 4 43 12.693 34.896 75.109 1.00 0.00 43 LEU C CG 1 ATOM C CD1 LEU D 4 43 13.237 33.596 75.690 1.00 0.00 43 LEU C CD1 1 ATOM C CD2 LEU D 4 43 13.760 35.485 74.205 1.00 0.00 43 LEU C CD2 1 ATOM N N ALA D 4 44 9.867 35.746 71.615 1.00 0.00 44 ALA C N 1 ATOM C CA ALA D 4 44 8.876 35.444 70.602 1.00 0.00 44 ALA C CA 1 ATOM C C ALA D 4 44 8.613 33.949 70.558 1.00 0.00 44 ALA C C 1 ATOM O O ALA D 4 44 9.503 33.138 70.816 1.00 0.00 44 ALA C O 1 ATOM C CB ALA D 4 44 9.362 35.931 69.238 1.00 0.00 44 ALA C CB 1 ATOM N N ASN D 4 45 7.377 33.569 70.219 1.00 0.00 45 ASN C N 1 ATOM C CA ASN D 4 45 6.973 32.176 70.161 1.00 0.00 45 ASN C CA 1 ATOM C C ASN D 4 45 7.845 31.312 69.267 1.00 0.00 45 ASN C C 1 ATOM O O ASN D 4 45 8.428 30.321 69.712 1.00 0.00 45 ASN C O 1 ATOM C CB ASN D 4 45 5.511 32.080 69.707 1.00 0.00 45 ASN C CB 1 ATOM C CG ASN D 4 45 4.927 30.681 69.683 1.00 0.00 45 ASN C CG 1 ATOM O OD1 ASN D 4 45 4.588 30.161 68.624 1.00 0.00 45 ASN C OD1 1 ATOM N ND2 ASN D 4 45 4.794 30.064 70.869 1.00 0.00 45 ASN C ND2 1 ATOM N N ASN D 4 46 7.952 31.681 67.989 1.00 0.00 46 ASN C N 1 ATOM C CA ASN D 4 46 8.742 30.918 67.051 1.00 0.00 46 ASN C CA 1 ATOM C C ASN D 4 46 10.210 30.816 67.439 1.00 0.00 46 ASN C C 1 ATOM O O ASN D 4 46 10.752 29.718 67.493 1.00 0.00 46 ASN C O 1 ATOM C CB ASN D 4 46 8.610 31.504 65.633 1.00 0.00 46 ASN C CB 1 ATOM C CG ASN D 4 46 9.156 32.912 65.465 1.00 0.00 46 ASN C CG 1 ATOM O OD1 ASN D 4 46 9.678 33.521 66.386 1.00 0.00 46 ASN C OD1 1 ATOM N ND2 ASN D 4 46 9.020 33.466 64.249 1.00 0.00 46 ASN C ND2 1 ATOM N N CYS D 4 47 10.850 31.950 67.739 1.00 0.00 47 CYS C N 1 ATOM C CA CYS D 4 47 12.241 32.076 68.096 1.00 0.00 47 CYS C CA 1 ATOM C C CYS D 4 47 13.062 30.784 68.006 1.00 0.00 47 CYS C C 1 ATOM O O CYS D 4 47 12.785 29.811 68.719 1.00 0.00 47 CYS C O 1 ATOM C CB CYS D 4 47 12.400 32.696 69.504 1.00 0.00 47 CYS C CB 1 ATOM S SG CYS D 4 47 14.115 32.977 70.028 1.00 0.00 47 CYS C SG 1 ATOM N N PRO D 4 48 14.095 30.774 67.142 1.00 0.00 48 PRO C N 1 ATOM C CA PRO D 4 48 15.018 29.667 66.874 1.00 0.00 48 PRO C CA 1 ATOM C C PRO D 4 48 15.380 28.763 68.036 1.00 0.00 48 PRO C C 1 ATOM O O PRO D 4 48 15.402 29.202 69.188 1.00 0.00 48 PRO C O 1 ATOM C CB PRO D 4 48 16.236 30.399 66.307 1.00 0.00 48 PRO C CB 1 ATOM C CG PRO D 4 48 15.742 31.730 65.751 1.00 0.00 48 PRO C CG 1 ATOM C CD PRO D 4 48 14.228 31.693 65.980 1.00 0.00 48 PRO C CD 1 ATOM N N PRO D 4 49 15.648 27.476 67.718 1.00 0.00 49 PRO C N 1 ATOM C CA PRO D 4 49 16.056 26.526 68.759 1.00 0.00 49 PRO C CA 1 ATOM C C PRO D 4 49 17.452 26.769 69.245 1.00 0.00 49 PRO C C 1 ATOM O O PRO D 4 49 18.303 27.260 68.495 1.00 0.00 49 PRO C O 1 ATOM C CB PRO D 4 49 15.967 25.092 68.177 1.00 0.00 49 PRO C CB 1 ATOM C CG PRO D 4 49 14.999 25.128 67.006 1.00 0.00 49 PRO C CG 1 ATOM C CD PRO D 4 49 14.533 26.603 66.976 1.00 0.00 49 PRO C CD 1 ATOM N N LEU D 4 50 17.716 26.452 70.522 1.00 0.00 50 LEU C N 1 ATOM C CA LEU D 4 50 19.020 26.664 71.124 1.00 0.00 50 LEU C CA 1 ATOM C C LEU D 4 50 19.415 28.127 71.096 1.00 0.00 50 LEU C C 1 ATOM O O LEU D 4 50 20.369 28.539 71.726 1.00 0.00 50 LEU C O 1 ATOM C CB LEU D 4 50 20.099 25.808 70.444 1.00 0.00 50 LEU C CB 1 ATOM C CG LEU D 4 50 20.106 24.365 70.957 1.00 0.00 50 LEU C CG 1 ATOM C CD1 LEU D 4 50 20.266 24.311 72.475 1.00 0.00 50 LEU C CD1 1 ATOM C CD2 LEU D 4 50 18.814 23.633 70.601 1.00 0.00 50 LEU C CD2 1 ATOM N N ARG D 4 51 18.664 28.939 70.351 1.00 0.00 51 ARG C N 1 ATOM C CA ARG D 4 51 18.866 30.352 70.247 1.00 0.00 51 ARG C CA 1 ATOM C C ARG D 4 51 18.040 30.932 71.366 1.00 0.00 51 ARG C C 1 ATOM O O ARG D 4 51 18.270 32.045 71.842 1.00 0.00 51 ARG C O 1 ATOM C CB ARG D 4 51 18.367 30.872 68.898 1.00 0.00 51 ARG C CB 1 ATOM C CG ARG D 4 51 18.751 32.328 68.649 1.00 0.00 51 ARG C CG 1 ATOM C CD ARG D 4 51 17.748 33.303 69.265 1.00 0.00 51 ARG C CD 1 ATOM N NE ARG D 4 51 18.073 34.685 68.910 1.00 0.00 51 ARG C NE 1 ATOM C CZ ARG D 4 51 17.664 35.248 67.755 1.00 0.00 51 ARG C CZ 1 ATOM N NH1 ARG D 4 51 16.931 34.539 66.881 1.00 0.00 51 ARG C NH1 1 ATOM N NH2 ARG D 4 51 17.989 36.526 67.483 1.00 0.00 51 ARG C NH2 1 ATOM N N LYS D 4 52 17.052 30.146 71.802 1.00 0.00 52 LYS C N 1 ATOM C CA LYS D 4 52 16.167 30.518 72.874 1.00 0.00 52 LYS C CA 1 ATOM C C LYS D 4 52 16.709 29.932 74.163 1.00 0.00 52 LYS C C 1 ATOM O O LYS D 4 52 16.599 30.534 75.231 1.00 0.00 52 LYS C O 1 ATOM C CB LYS D 4 52 14.757 29.981 72.593 1.00 0.00 52 LYS C CB 1 ATOM C CG LYS D 4 52 13.737 30.442 73.630 1.00 0.00 52 LYS C CG 1 ATOM C CD LYS D 4 52 12.350 29.855 73.389 1.00 0.00 52 LYS C CD 1 ATOM C CE LYS D 4 52 11.679 30.435 72.147 1.00 0.00 52 LYS C CE 1 ATOM N NZ LYS D 4 52 10.317 29.906 71.980 1.00 0.00 52 LYS C NZ 1 ATOM N N SER D 4 53 17.324 28.746 74.064 1.00 0.00 53 SER C N 1 ATOM C CA SER D 4 53 17.901 28.083 75.217 1.00 0.00 53 SER C CA 1 ATOM C C SER D 4 53 19.030 28.920 75.788 1.00 0.00 53 SER C C 1 ATOM O O SER D 4 53 19.293 28.893 76.981 1.00 0.00 53 SER C O 1 ATOM C CB SER D 4 53 18.433 26.699 74.823 1.00 0.00 53 SER C CB 1 ATOM O OG SER D 4 53 17.350 25.876 74.395 1.00 0.00 53 SER C OG 1 ATOM N N GLU D 4 54 19.700 29.689 74.921 1.00 0.00 54 GLU C N 1 ATOM C CA GLU D 4 54 20.765 30.563 75.349 1.00 0.00 54 GLU C CA 1 ATOM C C GLU D 4 54 20.179 31.566 76.311 1.00 0.00 54 GLU C C 1 ATOM O O GLU D 4 54 20.507 31.575 77.499 1.00 0.00 54 GLU C O 1 ATOM C CB GLU D 4 54 21.341 31.243 74.196 1.00 0.00 54 GLU C CB 1 ATOM C CG GLU D 4 54 22.096 30.379 73.185 1.00 0.00 54 GLU C CG 1 ATOM C CD GLU D 4 54 23.236 29.688 73.827 1.00 0.00 54 GLU C CD 1 ATOM O OE1 GLU D 4 54 24.065 30.397 74.415 1.00 0.00 54 GLU C OE1 1 ATOM O OE2 GLU D 4 54 23.286 28.453 73.733 1.00 0.00 54 GLU C OE2 1 ATOM N N ILE D 4 55 19.272 32.413 75.803 1.00 0.00 55 ILE C N 1 ATOM C CA ILE D 4 55 18.607 33.422 76.601 1.00 0.00 55 ILE C CA 1 ATOM C C ILE D 4 55 18.057 32.821 77.880 1.00 0.00 55 ILE C C 1 ATOM O O ILE D 4 55 17.981 33.487 78.908 1.00 0.00 55 ILE C O 1 ATOM C CB ILE D 4 55 17.468 34.054 75.807 1.00 0.00 55 ILE C CB 1 ATOM C CG1 ILE D 4 55 17.979 34.798 74.579 1.00 0.00 55 ILE C CG1 1 ATOM C CG2 ILE D 4 55 16.685 35.055 76.653 1.00 0.00 55 ILE C CG2 1 ATOM C CD1 ILE D 4 55 16.864 35.229 73.637 1.00 0.00 55 ILE C CD1 1 ATOM N N GLU D 4 56 17.673 31.545 77.825 1.00 0.00 56 GLU C N 1 ATOM C CA GLU D 4 56 17.119 30.850 78.966 1.00 0.00 56 GLU C CA 1 ATOM C C GLU D 4 56 18.123 30.588 80.071 1.00 0.00 56 GLU C C 1 ATOM O O GLU D 4 56 17.832 30.809 81.236 1.00 0.00 56 GLU C O 1 ATOM C CB GLU D 4 56 16.490 29.528 78.519 1.00 0.00 56 GLU C CB 1 ATOM C CG GLU D 4 56 15.592 28.915 79.590 1.00 0.00 56 GLU C CG 1 ATOM C CD GLU D 4 56 16.378 28.189 80.630 1.00 0.00 56 GLU C CD 1 ATOM O OE1 GLU D 4 56 17.230 27.378 80.243 1.00 0.00 56 GLU C OE1 1 ATOM O OE2 GLU D 4 56 16.121 28.447 81.810 1.00 0.00 56 GLU C OE2 1 ATOM N N TYR D 4 57 19.323 30.118 79.722 1.00 0.00 57 TYR C N 1 ATOM C CA TYR D 4 57 20.316 29.839 80.736 1.00 0.00 57 TYR C CA 1 ATOM C C TYR D 4 57 20.732 31.125 81.405 1.00 0.00 57 TYR C C 1 ATOM O O TYR D 4 57 20.599 31.292 82.612 1.00 0.00 57 TYR C O 1 ATOM C CB TYR D 4 57 21.569 29.173 80.136 1.00 0.00 57 TYR C CB 1 ATOM C CG TYR D 4 57 21.311 27.791 79.583 1.00 0.00 57 TYR C CG 1 ATOM C CD1 TYR D 4 57 21.107 27.606 78.221 1.00 0.00 57 TYR C CD1 1 ATOM C CD2 TYR D 4 57 21.297 26.684 80.432 1.00 0.00 57 TYR C CD2 1 ATOM C CE1 TYR D 4 57 20.865 26.340 77.699 1.00 0.00 57 TYR C CE1 1 ATOM C CE2 TYR D 4 57 21.065 25.409 79.919 1.00 0.00 57 TYR C CE2 1 ATOM C CZ TYR D 4 57 20.850 25.244 78.554 1.00 0.00 57 TYR C CZ 1 ATOM O OH TYR D 4 57 20.620 23.978 78.044 1.00 0.00 57 TYR C OH 1 ATOM N N TYR D 4 58 21.241 32.066 80.605 1.00 0.00 58 TYR C N 1 ATOM C CA TYR D 4 58 21.696 33.330 81.118 1.00 0.00 58 TYR C CA 1 ATOM C C TYR D 4 58 20.600 34.123 81.798 1.00 0.00 58 TYR C C 1 ATOM O O TYR D 4 58 20.873 35.034 82.575 1.00 0.00 58 TYR C O 1 ATOM C CB TYR D 4 58 22.355 34.133 79.988 1.00 0.00 58 TYR C CB 1 ATOM C CG TYR D 4 58 23.633 33.507 79.477 1.00 0.00 58 TYR C CG 1 ATOM C CD1 TYR D 4 58 23.616 32.721 78.321 1.00 0.00 58 TYR C CD1 1 ATOM C CD2 TYR D 4 58 24.839 33.720 80.149 1.00 0.00 58 TYR C CD2 1 ATOM C CE1 TYR D 4 58 24.794 32.149 77.844 1.00 0.00 58 TYR C CE1 1 ATOM C CE2 TYR D 4 58 26.017 33.148 79.672 1.00 0.00 58 TYR C CE2 1 ATOM C CZ TYR D 4 58 25.989 32.365 78.522 1.00 0.00 58 TYR C CZ 1 ATOM O OH TYR D 4 58 27.159 31.798 78.050 1.00 0.00 58 TYR C OH 1 ATOM N N ALA D 4 59 19.340 33.783 81.535 1.00 0.00 59 ALA C N 1 ATOM C CA ALA D 4 59 18.244 34.448 82.200 1.00 0.00 59 ALA C CA 1 ATOM C C ALA D 4 59 18.179 33.834 83.584 1.00 0.00 59 ALA C C 1 ATOM O O ALA D 4 59 17.893 34.502 84.577 1.00 0.00 59 ALA C O 1 ATOM C CB ALA D 4 59 16.943 34.210 81.451 1.00 0.00 59 ALA C CB 1 ATOM N N MET D 4 60 18.471 32.533 83.648 1.00 0.00 60 MET C N 1 ATOM C CA MET D 4 60 18.493 31.766 84.878 1.00 0.00 60 MET C CA 1 ATOM C C MET D 4 60 19.676 32.180 85.734 1.00 0.00 60 MET C C 1 ATOM O O MET D 4 60 19.525 32.518 86.911 1.00 0.00 60 MET C O 1 ATOM C CB MET D 4 60 18.602 30.268 84.568 1.00 0.00 60 MET C CB 1 ATOM C CG MET D 4 60 17.371 29.728 83.857 1.00 0.00 60 MET C CG 1 ATOM S SD MET D 4 60 15.845 29.777 84.813 1.00 0.00 60 MET C SD 1 ATOM C CE MET D 4 60 15.116 31.285 84.119 1.00 0.00 60 MET C CE 1 ATOM N N LEU D 4 61 20.880 32.163 85.150 1.00 0.00 61 LEU C N 1 ATOM C CA LEU D 4 61 22.075 32.551 85.856 1.00 0.00 61 LEU C CA 1 ATOM C C LEU D 4 61 21.974 33.968 86.384 1.00 0.00 61 LEU C C 1 ATOM O O LEU D 4 61 22.474 34.278 87.465 1.00 0.00 61 LEU C O 1 ATOM C CB LEU D 4 61 23.301 32.443 84.940 1.00 0.00 61 LEU C CB 1 ATOM C CG LEU D 4 61 23.586 30.998 84.516 1.00 0.00 61 LEU C CG 1 ATOM C CD1 LEU D 4 61 24.718 30.927 83.495 1.00 0.00 61 LEU C CD1 1 ATOM C CD2 LEU D 4 61 23.982 30.132 85.710 1.00 0.00 61 LEU C CD2 1 ATOM N N ALA D 4 62 21.311 34.853 85.628 1.00 0.00 62 ALA C N 1 ATOM C CA ALA D 4 62 21.171 36.243 86.018 1.00 0.00 62 ALA C CA 1 ATOM C C ALA D 4 62 19.910 36.509 86.804 1.00 0.00 62 ALA C C 1 ATOM O O ALA D 4 62 19.620 37.657 87.151 1.00 0.00 62 ALA C O 1 ATOM C CB ALA D 4 62 21.172 37.150 84.785 1.00 0.00 62 ALA C CB 1 ATOM N N LYS D 4 63 19.142 35.455 87.097 1.00 0.00 63 LYS C N 1 ATOM C CA LYS D 4 63 17.908 35.594 87.844 1.00 0.00 63 LYS C CA 1 ATOM C C LYS D 4 63 16.972 36.606 87.204 1.00 0.00 63 LYS C C 1 ATOM O O LYS D 4 63 16.384 37.452 87.883 1.00 0.00 63 LYS C O 1 ATOM C CB LYS D 4 63 18.194 36.026 89.291 1.00 0.00 63 LYS C CB 1 ATOM C CG LYS D 4 63 18.470 34.840 90.211 1.00 0.00 63 LYS C CG 1 ATOM C CD LYS D 4 63 19.932 34.405 90.183 1.00 0.00 63 LYS C CD 1 ATOM C CE LYS D 4 63 20.801 35.223 91.137 1.00 0.00 63 LYS C CE 1 ATOM N NZ LYS D 4 63 21.220 36.494 90.518 1.00 0.00 63 LYS C NZ 1 ATOM N N ILE D 4 64 16.824 36.538 85.876 1.00 0.00 64 ILE C N 1 ATOM C CA ILE D 4 64 15.957 37.446 85.162 1.00 0.00 64 ILE C CA 1 ATOM C C ILE D 4 64 14.654 36.754 84.808 1.00 0.00 64 ILE C C 1 ATOM O O ILE D 4 64 14.636 35.613 84.348 1.00 0.00 64 ILE C O 1 ATOM C CB ILE D 4 64 16.609 37.958 83.879 1.00 0.00 64 ILE C CB 1 ATOM C CG1 ILE D 4 64 17.916 38.691 84.170 1.00 0.00 64 ILE C CG1 1 ATOM C CG2 ILE D 4 64 15.692 38.933 83.135 1.00 0.00 64 ILE C CG2 1 ATOM C CD1 ILE D 4 64 17.721 39.914 85.054 1.00 0.00 64 ILE C CD1 1 ATOM N N SER D 4 65 13.536 37.460 85.024 1.00 0.00 65 SER C N 1 ATOM C CA SER D 4 65 12.229 36.926 84.726 1.00 0.00 65 SER C CA 1 ATOM C C SER D 4 65 12.049 36.824 83.220 1.00 0.00 65 SER C C 1 ATOM O O SER D 4 65 12.382 37.746 82.477 1.00 0.00 65 SER C O 1 ATOM C CB SER D 4 65 11.147 37.832 85.325 1.00 0.00 65 SER C CB 1 ATOM O OG SER D 4 65 11.211 39.064 84.703 1.00 0.00 65 SER C OG 1 ATOM N N VAL D 4 66 11.528 35.679 82.754 1.00 0.00 66 VAL C N 1 ATOM C CA VAL D 4 66 11.313 35.452 81.337 1.00 0.00 66 VAL C CA 1 ATOM C C VAL D 4 66 9.832 35.369 81.004 1.00 0.00 66 VAL C C 1 ATOM O O VAL D 4 66 9.130 34.442 81.404 1.00 0.00 66 VAL C O 1 ATOM C CB VAL D 4 66 11.993 34.163 80.865 1.00 0.00 66 VAL C CB 1 ATOM C CG1 VAL D 4 66 11.372 32.925 81.517 1.00 0.00 66 VAL C CG1 1 ATOM C CG2 VAL D 4 66 11.882 33.991 79.350 1.00 0.00 66 VAL C CG2 1 ATOM N N HIS D 4 67 9.334 36.352 80.247 1.00 0.00 67 HIS C N 1 ATOM C CA HIS D 4 67 7.947 36.394 79.835 1.00 0.00 67 HIS C CA 1 ATOM C C HIS D 4 67 7.840 35.930 78.396 1.00 0.00 67 HIS C C 1 ATOM O O HIS D 4 67 8.194 36.657 77.471 1.00 0.00 67 HIS C O 1 ATOM C CB HIS D 4 67 7.414 37.830 79.938 1.00 0.00 67 HIS C CB 1 ATOM C CG HIS D 4 67 7.344 38.341 81.361 1.00 0.00 67 HIS C CG 1 ATOM N ND1 HIS D 4 67 8.438 38.920 81.976 1.00 0.00 67 HIS C ND1 1 ATOM C CD2 HIS D 4 67 6.319 38.347 82.256 1.00 0.00 67 HIS C CD2 1 ATOM C CE1 HIS D 4 67 8.047 39.251 83.211 1.00 0.00 67 HIS C CE1 1 ATOM N NE2 HIS D 4 67 6.768 38.931 83.434 1.00 0.00 67 HIS C NE2 1 ATOM N N HIS D 4 68 7.352 34.702 78.181 1.00 0.00 68 HIS C N 1 ATOM C CA HIS D 4 68 7.207 34.192 76.834 1.00 0.00 68 HIS C CA 1 ATOM C C HIS D 4 68 6.050 34.873 76.135 1.00 0.00 68 HIS C C 1 ATOM O O HIS D 4 68 4.908 34.821 76.592 1.00 0.00 68 HIS C O 1 ATOM C CB HIS D 4 68 6.985 32.678 76.847 1.00 0.00 68 HIS C CB 1 ATOM C CG HIS D 4 68 6.865 32.083 75.460 1.00 0.00 68 HIS C CG 1 ATOM N ND1 HIS D 4 68 7.958 31.972 74.619 1.00 0.00 68 HIS C ND1 1 ATOM C CD2 HIS D 4 68 5.787 31.579 74.801 1.00 0.00 68 HIS C CD2 1 ATOM C CE1 HIS D 4 68 7.515 31.411 73.490 1.00 0.00 68 HIS C CE1 1 ATOM N NE2 HIS D 4 68 6.201 31.152 73.547 1.00 0.00 68 HIS C NE2 1 ATOM N N PHE D 4 69 6.346 35.538 75.013 1.00 0.00 69 PHE C N 1 ATOM C CA PHE D 4 69 5.350 36.247 74.238 1.00 0.00 69 PHE C CA 1 ATOM C C PHE D 4 69 4.503 35.274 73.459 1.00 0.00 69 PHE C C 1 ATOM O O PHE D 4 69 4.995 34.262 72.959 1.00 0.00 69 PHE C O 1 ATOM C CB PHE D 4 69 6.031 37.206 73.255 1.00 0.00 69 PHE C CB 1 ATOM C CG PHE D 4 69 5.089 38.169 72.595 1.00 0.00 69 PHE C CG 1 ATOM C CD1 PHE D 4 69 4.502 39.197 73.322 1.00 0.00 69 PHE C CD1 1 ATOM C CD2 PHE D 4 69 4.818 38.073 71.236 1.00 0.00 69 PHE C CD2 1 ATOM C CE1 PHE D 4 69 3.661 40.115 72.709 1.00 0.00 69 PHE C CE1 1 ATOM C CE2 PHE D 4 69 3.978 38.986 70.613 1.00 0.00 69 PHE C CE2 1 ATOM C CZ PHE D 4 69 3.399 40.011 71.349 1.00 0.00 69 PHE C CZ 1 ATOM N N HIS D 4 70 6.858 36.863 72.436 1.00 0.00 70 HIS C N 1 ATOM C CA HIS D 4 70 7.267 37.150 71.036 1.00 0.00 70 HIS C CA 1 ATOM C C HIS D 4 70 6.930 35.972 70.147 1.00 0.00 70 HIS C C 1 ATOM O O HIS D 4 70 6.364 36.189 69.062 1.00 0.00 70 HIS C O 1 ATOM C CB HIS D 4 70 8.754 37.505 70.974 1.00 0.00 70 HIS C CB 1 ATOM C CG HIS D 4 70 9.135 38.750 71.813 1.00 0.00 70 HIS C CG 1 ATOM N ND1 HIS D 4 70 8.752 40.027 71.467 1.00 0.00 70 HIS C ND1 1 ATOM C CD2 HIS D 4 70 9.853 38.866 72.956 1.00 0.00 70 HIS C CD2 1 ATOM C CE1 HIS D 4 70 9.217 40.880 72.361 1.00 0.00 70 HIS C CE1 1 ATOM N NE2 HIS D 4 70 9.889 40.202 73.275 1.00 0.00 70 HIS C NE2 1 ATOM N N GLY D 4 71 7.681 38.476 68.914 1.00 0.00 71 GLY C N 1 ATOM C CA GLY D 4 71 8.109 39.822 68.499 1.00 0.00 71 GLY C CA 1 ATOM C C GLY D 4 71 7.651 40.099 67.058 1.00 0.00 71 GLY C C 1 ATOM O O GLY D 4 71 7.284 39.168 66.329 1.00 0.00 71 GLY C O 1 ATOM N N ASN D 4 72 7.764 41.388 66.668 1.00 0.00 72 ASN C N 1 ATOM C CA ASN D 4 72 7.402 41.684 65.270 1.00 0.00 72 ASN C CA 1 ATOM C C ASN D 4 72 7.330 43.189 65.054 1.00 0.00 72 ASN C C 1 ATOM O O ASN D 4 72 8.081 43.911 65.735 1.00 0.00 72 ASN C O 1 ATOM C CB ASN D 4 72 6.087 40.994 64.900 1.00 0.00 72 ASN C CB 1 ATOM C CG ASN D 4 72 6.162 39.486 65.038 1.00 0.00 72 ASN C CG 1 ATOM O OD1 ASN D 4 72 7.170 38.870 64.693 1.00 0.00 72 ASN C OD1 1 ATOM N ND2 ASN D 4 72 5.091 38.886 65.545 1.00 0.00 72 ASN C ND2 1 ATOM N N ASN D 4 73 6.440 43.514 64.106 1.00 0.00 73 ASN C N 1 ATOM C CA ASN D 4 73 6.333 44.942 63.707 1.00 0.00 73 ASN C CA 1 ATOM C C ASN D 4 73 4.909 45.439 63.990 1.00 0.00 73 ASN C C 1 ATOM O O ASN D 4 73 4.106 44.723 64.583 1.00 0.00 73 ASN C O 1 ATOM C CB ASN D 4 73 6.728 45.119 62.239 1.00 0.00 73 ASN C CB 1 ATOM C CG ASN D 4 73 8.152 44.679 61.963 1.00 0.00 73 ASN C CG 1 ATOM O OD1 ASN D 4 73 9.055 44.925 62.763 1.00 0.00 73 ASN C OD1 1 ATOM N ND2 ASN D 4 73 8.358 44.025 60.825 1.00 0.00 73 ASN C ND2 1 ATOM N N VAL D 4 74 5.050 46.821 63.980 1.00 0.00 74 VAL C N 1 ATOM C CA VAL D 4 74 3.665 47.310 63.955 1.00 0.00 74 VAL C CA 1 ATOM C C VAL D 4 74 3.237 46.600 62.670 1.00 0.00 74 VAL C C 1 ATOM O O VAL D 4 74 3.349 47.158 61.557 1.00 0.00 74 VAL C O 1 ATOM C CB VAL D 4 74 3.597 48.827 64.209 1.00 0.00 74 VAL C CB 1 ATOM C CG1 VAL D 4 74 2.169 49.329 64.056 1.00 0.00 74 VAL C CG1 1 ATOM C CG2 VAL D 4 74 4.142 49.160 65.589 1.00 0.00 74 VAL C CG2 1 ATOM N N ASP D 4 75 2.749 45.384 62.861 1.00 0.00 75 ASP C N 1 ATOM C CA ASP D 4 75 2.267 44.530 61.767 1.00 0.00 75 ASP C CA 1 ATOM C C ASP D 4 75 1.393 45.076 60.637 1.00 0.00 75 ASP C C 1 ATOM O O ASP D 4 75 1.608 44.764 59.446 1.00 0.00 75 ASP C O 1 ATOM C CB ASP D 4 75 1.389 43.403 62.314 1.00 0.00 75 ASP C CB 1 ATOM C CG ASP D 4 75 2.129 42.511 63.291 1.00 0.00 75 ASP C CG 1 ATOM O OD1 ASP D 4 75 3.378 42.511 63.267 1.00 0.00 75 ASP C OD1 1 ATOM O OD2 ASP D 4 75 1.461 41.811 64.081 1.00 0.00 75 ASP C OD2 1 ATOM N N LEU D 4 76 0.428 45.887 61.045 1.00 0.00 76 LEU C N 1 ATOM C CA LEU D 4 76 -0.519 46.532 60.126 1.00 0.00 76 LEU C CA 1 ATOM C C LEU D 4 76 0.160 47.483 59.140 1.00 0.00 76 LEU C C 1 ATOM O O LEU D 4 76 -0.180 47.516 57.937 1.00 0.00 76 LEU C O 1 ATOM C CB LEU D 4 76 -1.578 47.312 60.909 1.00 0.00 76 LEU C CB 1 ATOM C CG LEU D 4 76 -2.441 46.499 61.876 1.00 0.00 76 LEU C CG 1 ATOM C CD1 LEU D 4 76 -3.445 47.396 62.584 1.00 0.00 76 LEU C CD1 1 ATOM C CD2 LEU D 4 76 -3.153 45.372 61.144 1.00 0.00 76 LEU C CD2 1 ATOM N N GLY D 4 77 1.031 48.373 59.560 1.00 0.00 77 GLY C N 1 ATOM C CA GLY D 4 77 1.782 49.336 58.734 1.00 0.00 77 GLY C CA 1 ATOM C C GLY D 4 77 2.898 48.725 57.884 1.00 0.00 77 GLY C C 1 ATOM O O GLY D 4 77 2.966 48.942 56.669 1.00 0.00 77 GLY C O 1 ATOM N N THR D 4 78 3.758 47.967 58.536 1.00 0.00 78 THR C N 1 ATOM C CA THR D 4 78 4.908 47.350 57.851 1.00 0.00 78 THR C CA 1 ATOM C C THR D 4 78 4.421 46.198 56.969 1.00 0.00 78 THR C C 1 ATOM O O THR D 4 78 4.997 45.918 55.909 1.00 0.00 78 THR C O 1 ATOM C CB THR D 4 78 5.947 46.840 58.851 1.00 0.00 78 THR C CB 1 ATOM O OG1 THR D 4 78 6.427 47.932 59.645 1.00 0.00 78 THR C OG1 1 ATOM C CG2 THR D 4 78 7.123 46.208 58.121 1.00 0.00 78 THR C CG2 1 ATOM N N ALA D 4 79 3.368 45.545 57.415 1.00 0.00 79 ALA C N 1 ATOM C CA ALA D 4 79 2.606 44.643 56.541 1.00 0.00 79 ALA C CA 1 ATOM C C ALA D 4 79 2.190 45.191 55.171 1.00 0.00 79 ALA C C 1 ATOM O O ALA D 4 79 2.313 44.507 54.148 1.00 0.00 79 ALA C O 1 ATOM C CB ALA D 4 79 1.305 44.230 57.212 1.00 0.00 79 ALA C CB 1 ATOM N N CYS D 4 80 1.497 45.676 54.928 1.00 0.00 80 CYS C N 1 ATOM C CA CYS D 4 80 1.643 46.670 53.856 1.00 0.00 80 CYS C CA 1 ATOM C C CYS D 4 80 3.115 46.826 53.430 1.00 0.00 80 CYS C C 1 ATOM O O CYS D 4 80 3.813 45.815 53.143 1.00 0.00 80 CYS C O 1 ATOM C CB CYS D 4 80 1.071 48.019 54.294 1.00 0.00 80 CYS C CB 1 ATOM S SG CYS D 4 80 -0.728 48.015 54.585 1.00 0.00 80 CYS C SG 1 ATOM N N GLY D 4 81 3.710 47.962 53.646 1.00 0.00 81 GLY C N 1 ATOM C CA GLY D 4 81 5.147 48.008 53.321 1.00 0.00 81 GLY C CA 1 ATOM C C GLY D 4 81 6.127 47.853 54.492 1.00 0.00 81 GLY C C 1 ATOM O O GLY D 4 81 7.111 48.632 54.548 1.00 0.00 81 GLY C O 1 ATOM N N LYS D 4 82 5.743 47.126 55.527 1.00 0.00 82 LYS C N 1 ATOM C CA LYS D 4 82 6.402 47.319 56.841 1.00 0.00 82 LYS C CA 1 ATOM C C LYS D 4 82 6.452 46.089 57.739 1.00 0.00 82 LYS C C 1 ATOM O O LYS D 4 82 5.411 45.427 57.949 1.00 0.00 82 LYS C O 1 ATOM C CB LYS D 4 82 5.691 48.412 57.641 1.00 0.00 82 LYS C CB 1 ATOM C CG LYS D 4 82 5.678 49.771 56.961 1.00 0.00 82 LYS C CG 1 ATOM C CD LYS D 4 82 5.181 50.856 57.902 1.00 0.00 82 LYS C CD 1 ATOM C CE LYS D 4 82 5.168 52.215 57.221 1.00 0.00 82 LYS C CE 1 ATOM N NZ LYS D 4 82 4.683 53.288 58.132 1.00 0.00 82 LYS C NZ 1 ATOM N N TYR D 4 83 7.289 45.353 58.770 1.00 0.00 83 TYR C N 1 ATOM C CA TYR D 4 83 8.197 45.156 59.871 1.00 0.00 83 TYR C CA 1 ATOM C C TYR D 4 83 9.707 45.248 60.015 1.00 0.00 83 TYR C C 1 ATOM O O TYR D 4 83 10.489 45.229 59.150 1.00 0.00 83 TYR C O 1 ATOM C CB TYR D 4 83 8.138 43.709 60.363 1.00 0.00 83 TYR C CB 1 ATOM C CG TYR D 4 83 6.771 43.283 60.849 1.00 0.00 83 TYR C CG 1 ATOM C CD1 TYR D 4 83 5.849 42.719 59.976 1.00 0.00 83 TYR C CD1 1 ATOM C CD2 TYR D 4 83 6.398 43.442 62.174 1.00 0.00 83 TYR C CD2 1 ATOM C CE1 TYR D 4 83 4.598 42.327 60.411 1.00 0.00 83 TYR C CE1 1 ATOM C CE2 TYR D 4 83 5.149 43.053 62.620 1.00 0.00 83 TYR C CE2 1 ATOM C CZ TYR D 4 83 4.253 42.496 61.734 1.00 0.00 83 TYR C CZ 1 ATOM O OH TYR D 4 83 3.008 42.108 62.174 1.00 0.00 83 TYR C OH 1 ATOM N N TYR D 4 84 10.749 46.305 61.816 1.00 0.00 84 TYR C N 1 ATOM C CA TYR D 4 84 11.477 45.059 61.778 1.00 0.00 84 TYR C CA 1 ATOM C C TYR D 4 84 11.044 44.105 62.875 1.00 0.00 84 TYR C C 1 ATOM O O TYR D 4 84 10.482 44.517 63.891 1.00 0.00 84 TYR C O 1 ATOM C CB TYR D 4 84 12.987 45.339 61.836 1.00 0.00 84 TYR C CB 1 ATOM C CG TYR D 4 84 13.567 46.068 60.718 1.00 0.00 84 TYR C CG 1 ATOM C CD1 TYR D 4 84 12.883 46.115 59.511 1.00 0.00 84 TYR C CD1 1 ATOM C CD2 TYR D 4 84 14.808 46.708 60.840 1.00 0.00 84 TYR C CD2 1 ATOM C CE1 TYR D 4 84 13.424 46.785 58.418 1.00 0.00 84 TYR C CE1 1 ATOM C CE2 TYR D 4 84 15.354 47.379 59.746 1.00 0.00 84 TYR C CE2 1 ATOM C CZ TYR D 4 84 14.658 47.414 58.540 1.00 0.00 84 TYR C CZ 1 ATOM O OH TYR D 4 84 15.199 48.078 57.455 1.00 0.00 84 TYR C OH 1 ATOM N N ARG D 4 85 11.341 42.820 62.681 1.00 0.00 85 ARG C N 1 ATOM C CA ARG D 4 85 11.009 41.784 63.626 1.00 0.00 85 ARG C CA 1 ATOM C C ARG D 4 85 11.927 41.811 64.837 1.00 0.00 85 ARG C C 1 ATOM O O ARG D 4 85 13.010 42.372 64.788 1.00 0.00 85 ARG C O 1 ATOM C CB ARG D 4 85 11.165 40.542 62.916 1.00 0.00 85 ARG C CB 1 ATOM C CG ARG D 4 85 12.473 40.233 62.234 1.00 0.00 85 ARG C CG 1 ATOM C CD ARG D 4 85 13.596 39.804 63.181 1.00 0.00 85 ARG C CD 1 ATOM N NE ARG D 4 85 14.362 40.944 63.637 1.00 0.00 85 ARG C NE 1 ATOM C CZ ARG D 4 85 15.209 40.922 64.691 1.00 0.00 85 ARG C CZ 1 ATOM N NH1 ARG D 4 85 15.464 39.749 65.286 1.00 0.00 85 ARG C NH1 1 ATOM N NH2 ARG D 4 85 15.826 42.048 65.104 1.00 0.00 85 ARG C NH2 1 ATOM N N VAL D 4 86 11.475 41.254 65.969 1.00 0.00 86 VAL C N 1 ATOM C CA VAL D 4 86 12.255 41.186 67.193 1.00 0.00 86 VAL C CA 1 ATOM C C VAL D 4 86 11.980 39.852 67.871 1.00 0.00 86 VAL C C 1 ATOM O O VAL D 4 86 10.833 39.490 68.122 1.00 0.00 86 VAL C O 1 ATOM C CB VAL D 4 86 11.930 42.336 68.181 1.00 0.00 86 VAL C CB 1 ATOM C CG1 VAL D 4 86 12.245 43.706 67.576 1.00 0.00 86 VAL C CG1 1 ATOM C CG2 VAL D 4 86 10.462 42.339 68.568 1.00 0.00 86 VAL C CG2 1 ATOM N N CYS D 4 87 13.041 39.090 68.164 1.00 0.00 87 CYS C N 1 ATOM C CA CYS D 4 87 12.878 37.800 68.798 1.00 0.00 87 CYS C CA 1 ATOM C C CYS D 4 87 12.943 37.884 70.306 1.00 0.00 87 CYS C C 1 ATOM O O CYS D 4 87 12.627 36.921 71.009 1.00 0.00 87 CYS C O 1 ATOM C CB CYS D 4 87 14.025 36.861 68.334 1.00 0.00 87 CYS C CB 1 ATOM S SG CYS D 4 87 13.887 35.150 68.965 1.00 0.00 87 CYS C SG 1 ATOM N N CYS D 4 88 13.360 39.045 70.824 1.00 0.00 88 CYS C N 1 ATOM C CA CYS D 4 88 13.468 39.248 72.246 1.00 0.00 88 CYS C CA 1 ATOM C C CYS D 4 88 13.616 40.720 72.550 1.00 0.00 88 CYS C C 1 ATOM O O CYS D 4 88 14.078 41.494 71.714 1.00 0.00 88 CYS C O 1 ATOM C CB CYS D 4 88 14.677 38.495 72.852 1.00 0.00 88 CYS C CB 1 ATOM S SG CYS D 4 88 16.286 39.058 72.242 1.00 0.00 88 CYS C SG 1 ATOM N N LEU D 4 89 13.214 41.127 73.757 1.00 0.00 89 LEU C N 1 ATOM C CA LEU D 4 89 13.323 42.504 74.183 1.00 0.00 89 LEU C CA 1 ATOM C C LEU D 4 89 13.756 42.464 75.635 1.00 0.00 89 LEU C C 1 ATOM O O LEU D 4 89 13.421 41.536 76.363 1.00 0.00 89 LEU C O 1 ATOM C CB LEU D 4 89 11.970 43.254 74.022 1.00 0.00 89 LEU C CB 1 ATOM C CG LEU D 4 89 12.125 44.776 74.112 1.00 0.00 89 LEU C CG 1 ATOM C CD1 LEU D 4 89 10.855 45.499 73.757 1.00 0.00 89 LEU C CD1 1 ATOM C CD2 LEU D 4 89 12.460 45.241 75.509 1.00 0.00 89 LEU C CD2 1 ATOM N N SER D 4 90 14.549 43.436 76.083 1.00 0.00 90 SER C N 1 ATOM C CA SER D 4 90 14.985 43.488 77.442 1.00 0.00 90 SER C CA 1 ATOM C C SER D 4 90 14.594 44.750 78.198 1.00 0.00 90 SER C C 1 ATOM O O SER D 4 90 15.026 45.860 77.878 1.00 0.00 90 SER C O 1 ATOM C CB SER D 4 90 16.489 43.286 77.487 1.00 0.00 90 SER C CB 1 ATOM O OG SER D 4 90 17.006 44.298 76.935 1.00 0.00 90 SER C OG 1 ATOM N N ILE D 4 91 13.761 44.571 79.232 1.00 0.00 91 ILE C N 1 ATOM C CA ILE D 4 91 13.299 45.662 80.066 1.00 0.00 91 ILE C CA 1 ATOM C C ILE D 4 91 14.416 46.067 81.008 1.00 0.00 91 ILE C C 1 ATOM O O ILE D 4 91 14.514 45.570 82.124 1.00 0.00 91 ILE C O 1 ATOM C CB ILE D 4 91 12.084 45.241 80.908 1.00 0.00 91 ILE C CB 1 ATOM C CG1 ILE D 4 91 10.994 44.633 80.021 1.00 0.00 91 ILE C CG1 1 ATOM C CG2 ILE D 4 91 11.536 46.444 81.675 1.00 0.00 91 ILE C CG2 1 ATOM C CD1 ILE D 4 91 10.461 45.579 78.967 1.00 0.00 91 ILE C CD1 1 ATOM N N LEU D 4 92 15.148 46.775 80.484 1.00 0.00 92 LEU C N 1 ATOM C CA LEU D 4 92 15.956 47.667 81.333 1.00 0.00 92 LEU C CA 1 ATOM C C LEU D 4 92 15.164 48.964 81.508 1.00 0.00 92 LEU C C 1 ATOM O O LEU D 4 92 15.394 49.705 82.493 1.00 0.00 92 LEU C O 1 ATOM C CB LEU D 4 92 17.366 47.839 80.817 1.00 0.00 92 LEU C CB 1 ATOM C CG LEU D 4 92 18.006 47.663 79.373 1.00 0.00 92 LEU C CG 1 ATOM C CD1 LEU D 4 92 18.856 48.673 78.616 1.00 0.00 92 LEU C CD1 1 ATOM C CD2 LEU D 4 92 18.862 46.531 79.893 1.00 0.00 92 LEU C CD2 1 ATOM N N ASP D 4 93 14.224 49.226 80.632 1.00 0.00 93 ASP C N 1 ATOM C CA ASP D 4 93 13.336 50.357 80.586 1.00 0.00 93 ASP C CA 1 ATOM C C ASP D 4 93 11.873 49.869 80.378 1.00 0.00 93 ASP C C 1 ATOM O O ASP D 4 93 11.678 48.778 79.789 1.00 0.00 93 ASP C O 1 ATOM C CB ASP D 4 93 13.717 51.283 79.457 1.00 0.00 93 ASP C CB 1 ATOM C CG ASP D 4 93 13.769 52.068 81.824 1.00 0.00 93 ASP C CG 1 ATOM O OD1 ASP D 4 93 13.745 51.602 82.988 1.00 0.00 93 ASP C OD1 1 ATOM O OD2 ASP D 4 93 13.524 53.259 81.511 1.00 0.00 93 ASP C OD2 1 ATOM N N PRO D 4 94 10.811 49.841 80.929 1.00 0.00 94 PRO C N 1 ATOM C CA PRO D 4 94 9.456 50.229 80.621 1.00 0.00 94 PRO C CA 1 ATOM C C PRO D 4 94 9.201 51.533 81.347 1.00 0.00 94 PRO C C 1 ATOM O O PRO D 4 94 9.667 51.745 82.468 1.00 0.00 94 PRO C O 1 ATOM C CB PRO D 4 94 8.519 49.142 81.153 1.00 0.00 94 PRO C CB 1 ATOM C CG PRO D 4 94 9.248 48.496 82.303 1.00 0.00 94 PRO C CG 1 ATOM C CD PRO D 4 94 10.615 49.151 82.344 1.00 0.00 94 PRO C CD 1 ATOM N N GLY D 4 95 8.454 52.432 80.700 1.00 0.00 95 GLY C N 1 ATOM C CA GLY D 4 95 8.174 53.714 81.306 1.00 0.00 95 GLY C CA 1 ATOM C C GLY D 4 95 6.748 53.842 81.773 1.00 0.00 95 GLY C C 1 ATOM O O GLY D 4 95 6.355 53.300 82.804 1.00 0.00 95 GLY C O 1 ATOM N N ASP D 4 96 5.934 54.567 81.022 1.00 0.00 96 ASP C N 1 ATOM C CA ASP D 4 96 4.547 54.796 81.307 1.00 0.00 96 ASP C CA 1 ATOM C C ASP D 4 96 3.718 53.529 81.167 1.00 0.00 96 ASP C C 1 ATOM O O ASP D 4 96 2.486 53.571 81.203 1.00 0.00 96 ASP C O 1 ATOM C CB ASP D 4 96 3.978 55.884 80.378 1.00 0.00 96 ASP C CB 1 ATOM C CG ASP D 4 96 4.848 57.136 80.357 1.00 0.00 96 ASP C CG 1 ATOM O OD1 ASP D 4 96 5.037 57.754 81.426 1.00 0.00 96 ASP C OD1 1 ATOM O OD2 ASP D 4 96 5.343 57.503 79.265 1.00 0.00 96 ASP C OD2 1 ATOM N N SER D 4 97 4.385 52.371 81.010 1.00 0.00 97 SER C N 1 ATOM C CA SER D 4 97 3.710 51.101 80.870 1.00 0.00 97 SER C CA 1 ATOM C C SER D 4 97 3.703 50.314 82.170 1.00 0.00 97 SER C C 1 ATOM O O SER D 4 97 3.964 50.861 83.241 1.00 0.00 97 SER C O 1 ATOM C CB SER D 4 97 4.376 50.268 79.772 1.00 0.00 97 SER C CB 1 ATOM O OG SER D 4 97 5.701 49.949 80.182 1.00 0.00 97 SER C OG 1 ATOM N N ASP D 4 98 3.409 49.001 82.090 1.00 0.00 98 ASP C N 1 ATOM C CA ASP D 4 98 3.346 48.173 83.274 1.00 0.00 98 ASP C CA 1 ATOM C C ASP D 4 98 3.487 46.690 82.992 1.00 0.00 98 ASP C C 1 ATOM O O ASP D 4 98 3.310 45.857 83.884 1.00 0.00 98 ASP C O 1 ATOM C CB ASP D 4 98 2.020 48.412 84.011 1.00 0.00 98 ASP C CB 1 ATOM C CG ASP D 4 98 0.776 48.056 83.224 1.00 0.00 98 ASP C CG 1 ATOM O OD1 ASP D 4 98 0.618 48.595 82.101 1.00 0.00 98 ASP C OD1 1 ATOM O OD2 ASP D 4 98 -0.026 47.246 83.753 1.00 0.00 98 ASP C OD2 1 ATOM N N ILE D 4 99 3.832 46.333 81.745 1.00 0.00 99 ILE C N 1 ATOM C CA ILE D 4 99 3.998 44.942 81.353 1.00 0.00 99 ILE C CA 1 ATOM C C ILE D 4 99 4.878 44.172 82.324 1.00 0.00 99 ILE C C 1 ATOM O O ILE D 4 99 4.803 42.946 82.414 1.00 0.00 99 ILE C O 1 ATOM C CB ILE D 4 99 4.606 44.805 79.940 1.00 0.00 99 ILE C CB 1 ATOM C CG1 ILE D 4 99 4.583 43.360 79.445 1.00 0.00 99 ILE C CG1 1 ATOM C CG2 ILE D 4 99 6.067 45.275 79.911 1.00 0.00 99 ILE C CG2 1 ATOM C CD1 ILE D 4 99 4.896 43.244 77.956 1.00 0.00 99 ILE C CD1 1 ATOM N N ILE D 4 100 5.738 44.891 83.060 1.00 0.00 100 ILE C N 1 ATOM C CA ILE D 4 100 6.629 44.280 84.014 1.00 0.00 100 ILE C CA 1 ATOM C C ILE D 4 100 5.844 43.580 85.104 1.00 0.00 100 ILE C C 1 ATOM O O ILE D 4 100 6.118 42.428 85.446 1.00 0.00 100 ILE C O 1 ATOM C CB ILE D 4 100 7.538 45.319 84.665 1.00 0.00 100 ILE C CB 1 ATOM C CG1 ILE D 4 100 6.743 46.381 85.424 1.00 0.00 100 ILE C CG1 1 ATOM C CG2 ILE D 4 100 8.362 46.031 83.636 1.00 0.00 100 ILE C CG2 1 ATOM C CD1 ILE D 4 100 7.621 47.296 86.256 1.00 0.00 100 ILE C CD1 1 ATOM N N SER D 4 101 4.843 44.274 85.658 1.00 0.00 101 SER C N 1 ATOM C CA SER D 4 101 4.020 43.767 86.724 1.00 0.00 101 SER C CA 1 ATOM C C SER D 4 101 3.407 42.422 86.348 1.00 0.00 101 SER C C 1 ATOM O O SER D 4 101 3.708 41.861 85.295 1.00 0.00 101 SER C O 1 ATOM C CB SER D 4 101 2.897 44.769 87.064 1.00 0.00 101 SER C CB 1 ATOM O OG SER D 4 101 3.471 45.972 87.573 1.00 0.00 101 SER C OG 1 ATOM N N THR D 4 102 2.540 41.887 87.221 1.00 0.00 102 THR C N 1 ATOM C CA THR D 4 102 1.890 40.606 87.003 1.00 0.00 102 THR C CA 1 ATOM C C THR D 4 102 1.557 40.347 85.539 1.00 0.00 102 THR C C 1 ATOM O O THR D 4 102 1.596 39.205 85.075 1.00 0.00 102 THR C O 1 ATOM C CB THR D 4 102 0.572 40.508 87.773 1.00 0.00 102 THR C CB 1 ATOM O OG1 THR D 4 102 0.822 40.655 89.176 1.00 0.00 102 THR C OG1 1 ATOM C CG2 THR D 4 102 -0.089 39.160 87.529 1.00 0.00 102 THR C CG2 1 ATOM N N THR D 4 103 2.533 40.191 84.678 1.00 20.00 103 THR C N 1 ATOM C CA THR D 4 103 2.344 39.540 83.369 1.00 20.00 103 THR C CA 1 ATOM C C THR D 4 103 3.632 38.858 82.868 1.00 20.00 103 THR C C 1 ATOM O O THR D 4 103 4.655 39.515 82.673 1.00 20.00 103 THR C O 1 ATOM C CB THR D 4 103 1.901 40.543 82.302 1.00 20.00 103 THR C CB 1 ATOM O OG1 THR D 4 103 0.659 41.142 82.691 1.00 20.00 103 THR C OG1 1 ATOM C CG2 THR D 4 103 1.714 39.848 80.962 1.00 20.00 103 THR C CG2 1 ATOM N N THR D 4 104 4.079 38.013 82.722 1.00 20.00 104 THR C N 1 ATOM C CA THR D 4 104 4.666 36.792 82.109 1.00 20.00 104 THR C CA 1 ATOM C C THR D 4 104 4.024 35.557 82.703 1.00 20.00 104 THR C C 1 ATOM O O THR D 4 104 3.647 34.655 81.934 1.00 20.00 104 THR C O 1 ATOM C CB THR D 4 104 6.181 36.736 82.312 1.00 20.00 104 THR C CB 1 ATOM O OG1 THR D 4 104 6.790 37.883 81.707 1.00 20.00 104 THR C OG1 1 ATOM C CG2 THR D 4 104 6.757 35.480 81.677 1.00 20.00 104 THR C CG2 1 ATOM N N ILE E 5 1 13.540 28.132 34.665 1.00 0.00 10 ILE D N 1 ATOM C CA ILE E 5 1 12.447 27.232 34.512 1.00 0.00 10 ILE D CA 1 ATOM C C ILE E 5 1 12.674 26.355 33.289 1.00 0.00 10 ILE D C 1 ATOM O O ILE E 5 1 13.796 26.057 32.880 1.00 0.00 10 ILE D O 1 ATOM C CB ILE E 5 1 11.125 27.962 34.393 1.00 0.00 10 ILE D CB 1 ATOM C CG1 ILE E 5 1 11.047 28.894 33.178 1.00 0.00 10 ILE D CG1 1 ATOM C CG2 ILE E 5 1 10.828 28.792 35.668 1.00 0.00 10 ILE D CG2 1 ATOM C CD1 ILE E 5 1 11.743 30.235 33.394 1.00 0.00 10 ILE D CD1 1 ATOM N N VAL E 5 2 11.571 25.932 32.653 1.00 0.00 11 VAL D N 1 ATOM C CA VAL E 5 2 11.535 25.084 31.510 1.00 0.00 11 VAL D CA 1 ATOM C C VAL E 5 2 12.089 25.706 30.241 1.00 0.00 11 VAL D C 1 ATOM O O VAL E 5 2 12.232 25.030 29.224 1.00 0.00 11 VAL D O 1 ATOM C CB VAL E 5 2 10.148 24.626 31.277 1.00 0.00 11 VAL D CB 1 ATOM C CG1 VAL E 5 2 9.809 23.855 32.490 1.00 0.00 11 VAL D CG1 1 ATOM C CG2 VAL E 5 2 9.141 25.780 31.100 1.00 0.00 11 VAL D CG2 1 ATOM N N GLY E 5 3 12.440 27.003 30.258 1.00 0.00 12 GLY D N 1 ATOM C CA GLY E 5 3 12.967 27.669 29.093 1.00 0.00 12 GLY D CA 1 ATOM C C GLY E 5 3 14.234 27.044 28.557 1.00 0.00 12 GLY D C 1 ATOM O O GLY E 5 3 14.542 27.174 27.373 1.00 0.00 12 GLY D O 1 ATOM N N LYS E 5 4 14.994 26.327 29.407 1.00 0.00 13 LYS D N 1 ATOM C CA LYS E 5 4 16.219 25.693 28.989 1.00 0.00 13 LYS D CA 1 ATOM C C LYS E 5 4 15.976 24.575 27.997 1.00 0.00 13 LYS D C 1 ATOM O O LYS E 5 4 16.889 24.128 27.304 1.00 0.00 13 LYS D O 1 ATOM C CB LYS E 5 4 16.982 25.118 30.186 1.00 0.00 13 LYS D CB 1 ATOM C CG LYS E 5 4 16.218 23.990 30.891 1.00 0.00 13 LYS D CG 1 ATOM C CD LYS E 5 4 17.015 23.351 32.018 1.00 0.00 13 LYS D CD 1 ATOM C CE LYS E 5 4 17.196 24.295 33.210 1.00 0.00 13 LYS D CE 1 ATOM N NZ LYS E 5 4 15.908 24.529 33.895 1.00 0.00 13 LYS D NZ 1 ATOM N N TYR E 5 5 14.719 24.096 27.910 1.00 0.00 14 TYR D N 1 ATOM C CA TYR E 5 5 14.323 23.022 27.041 1.00 0.00 14 TYR D CA 1 ATOM C C TYR E 5 5 13.986 23.429 25.634 1.00 0.00 14 TYR D C 1 ATOM O O TYR E 5 5 13.674 22.572 24.805 1.00 0.00 14 TYR D O 1 ATOM C CB TYR E 5 5 13.099 22.292 27.632 1.00 0.00 14 TYR D CB 1 ATOM C CG TYR E 5 5 13.512 21.572 28.888 1.00 0.00 14 TYR D CG 1 ATOM C CD1 TYR E 5 5 12.594 21.362 29.909 1.00 0.00 14 TYR D CD1 1 ATOM C CD2 TYR E 5 5 14.808 21.088 29.056 1.00 0.00 14 TYR D CD2 1 ATOM C CE1 TYR E 5 5 12.967 20.696 31.053 1.00 0.00 14 TYR D CE1 1 ATOM C CE2 TYR E 5 5 15.180 20.435 30.194 1.00 0.00 14 TYR D CE2 1 ATOM C CZ TYR E 5 5 14.258 20.236 31.188 1.00 0.00 14 TYR D CZ 1 ATOM O OH TYR E 5 5 14.642 19.561 32.358 1.00 0.00 14 TYR D OH 1 ATOM N N GLY E 5 6 14.054 24.727 25.303 1.00 0.00 15 GLY D N 1 ATOM C CA GLY E 5 6 13.746 25.167 23.961 1.00 0.00 15 GLY D CA 1 ATOM C C GLY E 5 6 12.376 24.690 23.516 1.00 0.00 15 GLY D C 1 ATOM O O GLY E 5 6 11.442 24.624 24.314 1.00 0.00 15 GLY D O 1 ATOM N N THR E 5 7 12.214 24.307 22.227 1.00 0.00 16 THR D N 1 ATOM C CA THR E 5 7 10.954 23.875 21.688 1.00 0.00 16 THR D CA 1 ATOM C C THR E 5 7 10.784 22.355 21.770 1.00 0.00 16 THR D C 1 ATOM O O THR E 5 7 9.973 21.751 21.060 1.00 0.00 16 THR D O 1 ATOM C CB THR E 5 7 10.933 24.342 20.257 1.00 0.00 16 THR D CB 1 ATOM O OG1 THR E 5 7 12.044 23.785 19.571 1.00 0.00 16 THR D OG1 1 ATOM C CG2 THR E 5 7 11.075 25.886 20.207 1.00 0.00 16 THR D CG2 1 ATOM N N ARG E 5 8 11.530 21.704 22.685 1.00 0.00 17 ARG D N 1 ATOM C CA ARG E 5 8 11.525 20.270 22.819 1.00 0.00 17 ARG D CA 1 ATOM C C ARG E 5 8 10.636 19.780 23.936 1.00 0.00 17 ARG D C 1 ATOM O O ARG E 5 8 10.287 20.523 24.857 1.00 0.00 17 ARG D O 1 ATOM C CB ARG E 5 8 12.943 19.742 23.067 1.00 0.00 17 ARG D CB 1 ATOM C CG ARG E 5 8 13.753 19.645 21.778 1.00 0.00 17 ARG D CG 1 ATOM C CD ARG E 5 8 14.467 20.952 21.411 1.00 0.00 17 ARG D CD 1 ATOM N NE ARG E 5 8 15.485 21.268 22.444 1.00 0.00 17 ARG D NE 1 ATOM C CZ ARG E 5 8 16.750 20.749 22.375 1.00 0.00 17 ARG D CZ 1 ATOM N NH1 ARG E 5 8 17.093 19.893 21.358 1.00 0.00 17 ARG D NH1 1 ATOM N NH2 ARG E 5 8 17.664 21.081 23.338 1.00 0.00 17 ARG D NH2 1 ATOM N N TYR E 5 9 10.242 18.484 23.840 1.00 0.00 18 TYR D N 1 ATOM C CA TYR E 5 9 9.539 17.746 24.867 1.00 0.00 18 TYR D CA 1 ATOM C C TYR E 5 9 8.022 17.920 24.976 1.00 0.00 18 TYR D C 1 ATOM O O TYR E 5 9 7.342 17.047 25.523 1.00 0.00 18 TYR D O 1 ATOM C CB TYR E 5 9 10.167 17.975 26.257 1.00 0.00 18 TYR D CB 1 ATOM C CG TYR E 5 9 11.555 17.393 26.339 1.00 0.00 18 TYR D CG 1 ATOM C CD1 TYR E 5 9 12.683 18.186 26.160 1.00 0.00 18 TYR D CD1 1 ATOM C CD2 TYR E 5 9 11.725 16.056 26.657 1.00 0.00 18 TYR D CD2 1 ATOM C CE1 TYR E 5 9 13.949 17.649 26.265 1.00 0.00 18 TYR D CE1 1 ATOM C CE2 TYR E 5 9 12.987 15.513 26.772 1.00 0.00 18 TYR D CE2 1 ATOM C CZ TYR E 5 9 14.094 16.313 26.575 1.00 0.00 18 TYR D CZ 1 ATOM O OH TYR E 5 9 15.384 15.762 26.689 1.00 0.00 18 TYR D OH 1 ATOM N N GLY E 5 10 7.445 19.037 24.488 1.00 0.00 19 GLY D N 1 ATOM C CA GLY E 5 10 6.012 19.219 24.548 1.00 0.00 19 GLY D CA 1 ATOM C C GLY E 5 10 5.539 19.958 25.774 1.00 0.00 19 GLY D C 1 ATOM O O GLY E 5 10 6.270 20.134 26.736 1.00 0.00 19 GLY D O 1 ATOM N N ALA E 5 11 4.257 20.387 25.759 1.00 0.00 20 ALA D N 1 ATOM C CA ALA E 5 11 3.616 21.177 26.788 1.00 0.00 20 ALA D CA 1 ATOM C C ALA E 5 11 3.609 20.574 28.175 1.00 0.00 20 ALA D C 1 ATOM O O ALA E 5 11 4.233 21.107 29.078 1.00 0.00 20 ALA D O 1 ATOM C CB ALA E 5 11 2.160 21.495 26.411 1.00 0.00 20 ALA D CB 1 ATOM N N SER E 5 12 2.912 19.457 28.397 1.00 0.00 21 SER D N 1 ATOM C CA SER E 5 12 2.790 18.858 29.702 1.00 0.00 21 SER D CA 1 ATOM C C SER E 5 12 4.116 18.609 30.378 1.00 0.00 21 SER D C 1 ATOM O O SER E 5 12 4.309 19.028 31.516 1.00 0.00 21 SER D O 1 ATOM C CB SER E 5 12 1.999 17.544 29.615 1.00 0.00 21 SER D CB 1 ATOM O OG SER E 5 12 0.669 17.835 29.207 1.00 0.00 21 SER D OG 1 ATOM N N LEU E 5 13 5.056 17.954 29.683 1.00 0.00 22 LEU D N 1 ATOM C CA LEU E 5 13 6.339 17.662 30.228 1.00 0.00 22 LEU D CA 1 ATOM C C LEU E 5 13 6.985 18.897 30.791 1.00 0.00 22 LEU D C 1 ATOM O O LEU E 5 13 7.409 18.899 31.926 1.00 0.00 22 LEU D O 1 ATOM C CB LEU E 5 13 7.258 16.967 29.204 1.00 0.00 22 LEU D CB 1 ATOM C CG LEU E 5 13 8.549 16.415 29.831 1.00 0.00 22 LEU D CG 1 ATOM C CD1 LEU E 5 13 9.582 17.510 30.148 1.00 0.00 22 LEU D CD1 1 ATOM C CD2 LEU E 5 13 8.272 15.605 31.104 1.00 0.00 22 LEU D CD2 1 ATOM N N ARG E 5 14 7.108 19.987 30.040 1.00 0.00 23 ARG D N 1 ATOM C CA ARG E 5 14 7.811 21.127 30.547 1.00 0.00 23 ARG D CA 1 ATOM C C ARG E 5 14 6.934 22.023 31.392 1.00 0.00 23 ARG D C 1 ATOM O O ARG E 5 14 7.386 22.755 32.233 1.00 0.00 23 ARG D O 1 ATOM C CB ARG E 5 14 8.510 21.885 29.442 1.00 0.00 23 ARG D CB 1 ATOM C CG ARG E 5 14 7.632 22.396 28.352 1.00 0.00 23 ARG D CG 1 ATOM C CD ARG E 5 14 8.488 22.930 27.227 1.00 0.00 23 ARG D CD 1 ATOM N NE ARG E 5 14 7.575 23.675 26.344 1.00 0.00 23 ARG D NE 1 ATOM C CZ ARG E 5 14 7.685 23.601 24.989 1.00 0.00 23 ARG D CZ 1 ATOM N NH1 ARG E 5 14 8.645 22.833 24.408 1.00 0.00 23 ARG D NH1 1 ATOM N NH2 ARG E 5 14 6.774 24.273 24.221 1.00 0.00 23 ARG D NH2 1 ATOM N N LYS E 5 15 5.619 22.008 31.291 1.00 0.00 24 LYS D N 1 ATOM C CA LYS E 5 15 4.786 22.821 32.148 1.00 0.00 24 LYS D CA 1 ATOM C C LYS E 5 15 4.913 22.306 33.563 1.00 0.00 24 LYS D C 1 ATOM O O LYS E 5 15 4.963 23.083 34.518 1.00 0.00 24 LYS D O 1 ATOM C CB LYS E 5 15 3.307 22.790 31.708 1.00 0.00 24 LYS D CB 1 ATOM C CG LYS E 5 15 3.075 23.352 30.296 1.00 0.00 24 LYS D CG 1 ATOM C CD LYS E 5 15 3.393 24.804 30.134 1.00 0.00 24 LYS D CD 1 ATOM C CE LYS E 5 15 3.076 25.320 28.729 1.00 0.00 24 LYS D CE 1 ATOM N NZ LYS E 5 15 4.021 24.783 27.725 1.00 0.00 24 LYS D NZ 1 ATOM N N GLN E 5 16 5.019 20.976 33.721 1.00 0.00 25 GLN D N 1 ATOM C CA GLN E 5 16 5.147 20.360 35.016 1.00 0.00 25 GLN D CA 1 ATOM C C GLN E 5 16 6.536 20.521 35.600 1.00 0.00 25 GLN D C 1 ATOM O O GLN E 5 16 6.695 20.593 36.814 1.00 0.00 25 GLN D O 1 ATOM C CB GLN E 5 16 4.798 18.860 34.976 1.00 0.00 25 GLN D CB 1 ATOM C CG GLN E 5 16 5.747 18.060 34.102 1.00 0.00 25 GLN D CG 1 ATOM C CD GLN E 5 16 5.362 16.614 33.974 1.00 0.00 25 GLN D CD 1 ATOM O OE1 GLN E 5 16 5.646 15.825 34.866 1.00 0.00 25 GLN D OE1 1 ATOM N NE2 GLN E 5 16 4.713 16.234 32.848 1.00 0.00 25 GLN D NE2 1 ATOM N N ILE E 5 17 7.585 20.591 34.755 1.00 0.00 26 ILE D N 1 ATOM C CA ILE E 5 17 8.942 20.755 35.225 1.00 0.00 26 ILE D CA 1 ATOM C C ILE E 5 17 9.049 22.138 35.832 1.00 0.00 26 ILE D C 1 ATOM O O ILE E 5 17 9.691 22.334 36.862 1.00 0.00 26 ILE D O 1 ATOM C CB ILE E 5 17 9.971 20.563 34.111 1.00 0.00 26 ILE D CB 1 ATOM C CG1 ILE E 5 17 9.936 19.190 33.488 1.00 0.00 26 ILE D CG1 1 ATOM C CG2 ILE E 5 17 11.413 20.769 34.602 1.00 0.00 26 ILE D CG2 1 ATOM C CD1 ILE E 5 17 10.164 18.048 34.443 1.00 0.00 26 ILE D CD1 1 ATOM N N LYS E 5 18 8.394 23.129 35.203 1.00 0.00 27 LYS D N 1 ATOM C CA LYS E 5 18 8.401 24.489 35.664 1.00 0.00 27 LYS D CA 1 ATOM C C LYS E 5 18 7.608 24.607 36.941 1.00 0.00 27 LYS D C 1 ATOM O O LYS E 5 18 8.038 25.260 37.885 1.00 0.00 27 LYS D O 1 ATOM C CB LYS E 5 18 7.775 25.425 34.621 1.00 0.00 27 LYS D CB 1 ATOM C CG LYS E 5 18 7.910 26.887 34.946 1.00 0.00 27 LYS D CG 1 ATOM C CD LYS E 5 18 7.590 27.807 33.768 1.00 0.00 27 LYS D CD 1 ATOM C CE LYS E 5 18 6.106 28.126 33.686 1.00 0.00 27 LYS D CE 1 ATOM N NZ LYS E 5 18 5.349 26.994 33.108 1.00 0.00 27 LYS D NZ 1 ATOM N N LYS E 5 19 6.420 23.979 36.995 1.00 0.00 28 LYS D N 1 ATOM C CA LYS E 5 19 5.578 23.998 38.158 1.00 0.00 28 LYS D CA 1 ATOM C C LYS E 5 19 6.304 23.415 39.343 1.00 0.00 28 LYS D C 1 ATOM O O LYS E 5 19 6.355 24.005 40.423 1.00 0.00 28 LYS D O 1 ATOM C CB LYS E 5 19 4.287 23.188 37.940 1.00 0.00 28 LYS D CB 1 ATOM C CG LYS E 5 19 3.227 23.452 39.006 1.00 0.00 28 LYS D CG 1 ATOM C CD LYS E 5 19 3.431 22.620 40.277 1.00 0.00 28 LYS D CD 1 ATOM C CE LYS E 5 19 2.356 22.849 41.321 1.00 0.00 28 LYS D CE 1 ATOM N NZ LYS E 5 19 2.420 24.231 41.852 1.00 0.00 28 LYS D NZ 1 ATOM N N MET E 5 20 6.831 22.195 39.187 1.00 0.00 29 MET D N 1 ATOM C CA MET E 5 20 7.520 21.508 40.244 1.00 0.00 29 MET D CA 1 ATOM C C MET E 5 20 8.705 22.316 40.697 1.00 0.00 29 MET D C 1 ATOM O O MET E 5 20 8.852 22.570 41.888 1.00 0.00 29 MET D O 1 ATOM C CB MET E 5 20 7.987 20.103 39.811 1.00 0.00 29 MET D CB 1 ATOM C CG MET E 5 20 6.809 19.135 39.592 1.00 0.00 29 MET D CG 1 ATOM S SD MET E 5 20 7.284 17.486 39.006 1.00 0.00 29 MET D SD 1 ATOM C CE MET E 5 20 8.045 16.872 40.530 1.00 0.00 29 MET D CE 1 ATOM N N GLU E 5 21 9.550 22.770 39.760 1.00 0.00 30 GLU D N 1 ATOM C CA GLU E 5 21 10.732 23.511 40.079 1.00 0.00 30 GLU D CA 1 ATOM C C GLU E 5 21 10.474 24.909 40.644 1.00 0.00 30 GLU D C 1 ATOM O O GLU E 5 21 11.277 25.435 41.413 1.00 0.00 30 GLU D O 1 ATOM C CB GLU E 5 21 11.702 23.570 38.903 1.00 0.00 30 GLU D CB 1 ATOM C CG GLU E 5 21 13.089 24.087 39.285 1.00 0.00 30 GLU D CG 1 ATOM C CD GLU E 5 21 13.131 25.588 39.197 1.00 0.00 30 GLU D CD 1 ATOM O OE1 GLU E 5 21 12.202 26.180 38.595 1.00 0.00 30 GLU D OE1 1 ATOM O OE2 GLU E 5 21 14.098 26.163 39.753 1.00 0.00 30 GLU D OE2 1 ATOM N N VAL E 5 22 9.364 25.574 40.292 1.00 0.00 31 VAL D N 1 ATOM C CA VAL E 5 22 9.092 26.891 40.821 1.00 0.00 31 VAL D CA 1 ATOM C C VAL E 5 22 8.832 26.746 42.312 1.00 0.00 31 VAL D C 1 ATOM O O VAL E 5 22 9.396 27.478 43.123 1.00 0.00 31 VAL D O 1 ATOM C CB VAL E 5 22 7.950 27.619 40.098 1.00 0.00 31 VAL D CB 1 ATOM C CG1 VAL E 5 22 6.603 26.936 40.283 1.00 0.00 31 VAL D CG1 1 ATOM C CG2 VAL E 5 22 7.789 29.061 40.575 1.00 0.00 31 VAL D CG2 1 ATOM N N SER E 5 23 7.982 25.769 42.705 1.00 0.00 32 SER D N 1 ATOM C CA SER E 5 23 7.645 25.481 44.059 1.00 0.00 32 SER D CA 1 ATOM C C SER E 5 23 8.896 25.144 44.692 1.00 0.00 32 SER D C 1 ATOM O O SER E 5 23 9.161 25.829 45.650 1.00 0.00 32 SER D O 1 ATOM C CB SER E 5 23 6.698 24.306 44.187 1.00 0.00 32 SER D CB 1 ATOM O OG SER E 5 23 5.463 24.633 43.566 1.00 0.00 32 SER D OG 1 ATOM N N GLN E 5 24 9.683 24.240 44.089 1.00 0.00 33 GLN D N 1 ATOM C CA GLN E 5 24 10.954 23.735 44.476 1.00 0.00 33 GLN D CA 1 ATOM C C GLN E 5 24 11.844 24.860 44.931 1.00 0.00 33 GLN D C 1 ATOM O O GLN E 5 24 12.491 24.767 45.977 1.00 0.00 33 GLN D O 1 ATOM C CB GLN E 5 24 11.538 22.988 43.275 1.00 0.00 33 GLN D CB 1 ATOM C CG GLN E 5 24 12.656 22.037 43.509 1.00 0.00 33 GLN D CG 1 ATOM C CD GLN E 5 24 13.967 22.773 43.642 1.00 0.00 33 GLN D CD 1 ATOM O OE1 GLN E 5 24 14.879 22.676 42.845 1.00 0.00 33 GLN D OE1 1 ATOM N NE2 GLN E 5 24 14.215 23.465 44.746 1.00 0.00 33 GLN D NE2 1 ATOM N N HIS E 5 25 11.984 25.909 44.116 1.00 0.00 34 HIS D N 1 ATOM C CA HIS E 5 25 12.887 27.009 44.333 1.00 0.00 34 HIS D CA 1 ATOM C C HIS E 5 25 12.319 28.143 45.183 1.00 0.00 34 HIS D C 1 ATOM O O HIS E 5 25 13.024 29.111 45.491 1.00 0.00 34 HIS D O 1 ATOM C CB HIS E 5 25 13.351 27.582 42.981 1.00 0.00 34 HIS D CB 1 ATOM C CG HIS E 5 25 14.309 28.753 43.100 1.00 0.00 34 HIS D CG 1 ATOM N ND1 HIS E 5 25 15.609 28.559 43.552 1.00 0.00 34 HIS D ND1 1 ATOM C CD2 HIS E 5 25 14.104 30.077 42.843 1.00 0.00 34 HIS D CD2 1 ATOM C CE1 HIS E 5 25 16.160 29.767 43.534 1.00 0.00 34 HIS D CE1 1 ATOM N NE2 HIS E 5 25 15.293 30.719 43.127 1.00 0.00 34 HIS D NE2 1 ATOM N N SER E 5 26 11.047 28.050 45.621 1.00 0.00 35 SER D N 1 ATOM C CA SER E 5 26 10.426 29.047 46.455 1.00 0.00 35 SER D CA 1 ATOM C C SER E 5 26 11.141 29.160 47.772 1.00 0.00 35 SER D C 1 ATOM O O SER E 5 26 11.883 28.275 48.181 1.00 0.00 35 SER D O 1 ATOM C CB SER E 5 26 8.960 28.691 46.763 1.00 0.00 35 SER D CB 1 ATOM O OG SER E 5 26 8.205 28.680 45.560 1.00 0.00 35 SER D OG 1 ATOM N N LYS E 5 27 10.956 30.292 48.471 1.00 0.00 36 LYS D N 1 ATOM C CA LYS E 5 27 11.500 30.450 49.775 1.00 0.00 36 LYS D CA 1 ATOM C C LYS E 5 27 10.772 29.544 50.675 1.00 0.00 36 LYS D C 1 ATOM O O LYS E 5 27 9.556 29.476 50.595 1.00 0.00 36 LYS D O 1 ATOM C CB LYS E 5 27 11.431 31.913 50.257 1.00 0.00 36 LYS D CB 1 ATOM C CG LYS E 5 27 12.151 32.910 49.337 1.00 0.00 36 LYS D CG 1 ATOM C CD LYS E 5 27 13.642 33.020 49.642 1.00 0.00 36 LYS D CD 1 ATOM C CE LYS E 5 27 14.481 31.997 48.867 1.00 0.00 36 LYS D CE 1 ATOM N NZ LYS E 5 27 14.552 30.709 49.574 1.00 0.00 36 LYS D NZ 1 ATOM N N TYR E 5 28 11.497 28.779 51.519 1.00 0.00 37 TYR D N 1 ATOM C CA TYR E 5 28 10.835 27.837 52.378 1.00 0.00 37 TYR D CA 1 ATOM C C TYR E 5 28 11.132 28.182 53.819 1.00 0.00 37 TYR D C 1 ATOM O O TYR E 5 28 12.253 28.552 54.172 1.00 0.00 37 TYR D O 1 ATOM C CB TYR E 5 28 11.278 26.396 52.064 1.00 0.00 37 TYR D CB 1 ATOM C CG TYR E 5 28 10.847 25.916 50.715 1.00 0.00 37 TYR D CG 1 ATOM C CD1 TYR E 5 28 11.734 25.943 49.662 1.00 0.00 37 TYR D CD1 1 ATOM C CD2 TYR E 5 28 9.580 25.409 50.518 1.00 0.00 37 TYR D CD2 1 ATOM C CE1 TYR E 5 28 11.354 25.499 48.447 1.00 0.00 37 TYR D CE1 1 ATOM C CE2 TYR E 5 28 9.191 24.951 49.291 1.00 0.00 37 TYR D CE2 1 ATOM C CZ TYR E 5 28 10.087 25.037 48.275 1.00 0.00 37 TYR D CZ 1 ATOM O OH TYR E 5 28 9.799 24.192 47.250 1.00 0.00 37 TYR D OH 1 ATOM N N PHE E 5 29 10.114 28.063 54.688 1.00 0.00 38 PHE D N 1 ATOM C CA PHE E 5 29 10.221 28.424 56.073 1.00 0.00 38 PHE D CA 1 ATOM C C PHE E 5 29 10.779 27.316 56.932 1.00 0.00 38 PHE D C 1 ATOM O O PHE E 5 29 10.172 26.276 57.139 1.00 0.00 38 PHE D O 1 ATOM C CB PHE E 5 29 8.865 28.873 56.630 1.00 0.00 38 PHE D CB 1 ATOM C CG PHE E 5 29 7.787 27.836 56.527 1.00 0.00 38 PHE D CG 1 ATOM C CD1 PHE E 5 29 7.544 27.013 57.616 1.00 0.00 38 PHE D CD1 1 ATOM C CD2 PHE E 5 29 6.999 27.694 55.391 1.00 0.00 38 PHE D CD2 1 ATOM C CE1 PHE E 5 29 6.578 26.034 57.561 1.00 0.00 38 PHE D CE1 1 ATOM C CE2 PHE E 5 29 6.016 26.723 55.340 1.00 0.00 38 PHE D CE2 1 ATOM C CZ PHE E 5 29 5.805 25.894 56.425 1.00 0.00 38 PHE D CZ 1 ATOM N N CYS E 5 30 11.984 27.529 57.469 1.00 0.00 39 CYS D N 1 ATOM C CA CYS E 5 30 12.671 26.574 58.278 1.00 0.00 39 CYS D CA 1 ATOM C C CYS E 5 30 11.885 26.086 59.484 1.00 0.00 39 CYS D C 1 ATOM O O CYS E 5 30 11.219 26.859 60.150 1.00 0.00 39 CYS D O 1 ATOM C CB CYS E 5 30 13.943 27.205 58.770 1.00 0.00 39 CYS D CB 1 ATOM S SG CYS E 5 30 15.204 27.566 57.508 1.00 0.00 39 CYS D SG 1 ATOM N N GLU E 5 31 11.951 24.772 59.782 1.00 0.00 40 GLU D N 1 ATOM C CA GLU E 5 31 11.237 24.161 60.874 1.00 0.00 40 GLU D CA 1 ATOM C C GLU E 5 31 11.814 24.520 62.238 1.00 0.00 40 GLU D C 1 ATOM O O GLU E 5 31 11.081 24.748 63.197 1.00 0.00 40 GLU D O 1 ATOM C CB GLU E 5 31 11.313 22.645 60.622 1.00 0.00 40 GLU D CB 1 ATOM C CG GLU E 5 31 10.619 22.246 59.306 1.00 0.00 40 GLU D CG 1 ATOM C CD GLU E 5 31 9.125 22.319 59.465 1.00 0.00 40 GLU D CD 1 ATOM O OE1 GLU E 5 31 8.653 22.487 60.612 1.00 0.00 40 GLU D OE1 1 ATOM O OE2 GLU E 5 31 8.435 22.188 58.425 1.00 0.00 40 GLU D OE2 1 ATOM N N PHE E 5 32 13.162 24.577 62.347 1.00 0.00 41 PHE D N 1 ATOM C CA PHE E 5 32 13.837 24.911 63.588 1.00 0.00 41 PHE D CA 1 ATOM C C PHE E 5 32 13.597 26.365 63.931 1.00 0.00 41 PHE D C 1 ATOM O O PHE E 5 32 12.811 26.688 64.815 1.00 0.00 41 PHE D O 1 ATOM C CB PHE E 5 32 15.364 24.586 63.519 1.00 0.00 41 PHE D CB 1 ATOM C CG PHE E 5 32 16.114 24.903 64.785 1.00 0.00 41 PHE D CG 1 ATOM C CD1 PHE E 5 32 16.068 24.037 65.865 1.00 0.00 41 PHE D CD1 1 ATOM C CD2 PHE E 5 32 16.897 26.042 64.883 1.00 0.00 41 PHE D CD2 1 ATOM C CE1 PHE E 5 32 16.764 24.318 67.025 1.00 0.00 41 PHE D CE1 1 ATOM C CE2 PHE E 5 32 17.593 26.335 66.041 1.00 0.00 41 PHE D CE2 1 ATOM C CZ PHE E 5 32 17.526 25.467 67.114 1.00 0.00 41 PHE D CZ 1 ATOM N N CYS E 5 33 14.258 27.304 63.226 1.00 0.00 42 CYS D N 1 ATOM C CA CYS E 5 33 14.000 28.703 63.432 1.00 0.00 42 CYS D CA 1 ATOM C C CYS E 5 33 12.755 28.924 62.625 1.00 0.00 42 CYS D C 1 ATOM O O CYS E 5 33 12.086 27.963 62.278 1.00 0.00 42 CYS D O 1 ATOM C CB CYS E 5 33 15.146 29.590 62.910 1.00 0.00 42 CYS D CB 1 ATOM S SG CYS E 5 33 16.664 29.324 63.810 1.00 0.00 42 CYS D SG 1 ATOM N N GLY E 5 34 12.396 30.169 62.267 1.00 0.00 43 GLY D N 1 ATOM C CA GLY E 5 34 11.190 30.354 61.487 1.00 0.00 43 GLY D CA 1 ATOM C C GLY E 5 34 11.474 31.083 60.209 1.00 0.00 43 GLY D C 1 ATOM O O GLY E 5 34 10.566 31.428 59.453 1.00 0.00 43 GLY D O 1 ATOM N N LYS E 5 35 12.764 31.331 59.929 1.00 0.00 44 LYS D N 1 ATOM C CA LYS E 5 35 13.167 32.079 58.775 1.00 0.00 44 LYS D CA 1 ATOM C C LYS E 5 35 12.986 31.338 57.470 1.00 0.00 44 LYS D C 1 ATOM O O LYS E 5 35 13.143 30.121 57.373 1.00 0.00 44 LYS D O 1 ATOM C CB LYS E 5 35 14.632 32.487 58.907 1.00 0.00 44 LYS D CB 1 ATOM C CG LYS E 5 35 14.824 33.583 59.963 1.00 0.00 44 LYS D CG 1 ATOM C CD LYS E 5 35 16.292 33.918 60.207 1.00 0.00 44 LYS D CD 1 ATOM C CE LYS E 5 35 16.837 34.935 59.198 1.00 0.00 44 LYS D CE 1 ATOM N NZ LYS E 5 35 17.096 34.295 57.890 1.00 0.00 44 LYS D NZ 1 ATOM N N PHE E 5 36 12.676 32.106 56.403 1.00 0.00 45 PHE D N 1 ATOM C CA PHE E 5 36 12.448 31.592 55.084 1.00 0.00 45 PHE D CA 1 ATOM C C PHE E 5 36 13.764 31.454 54.341 1.00 0.00 45 PHE D C 1 ATOM O O PHE E 5 36 14.011 32.121 53.331 1.00 0.00 45 PHE D O 1 ATOM C CB PHE E 5 36 11.498 32.517 54.293 1.00 0.00 45 PHE D CB 1 ATOM C CG PHE E 5 36 10.098 32.526 54.857 1.00 0.00 45 PHE D CG 1 ATOM C CD1 PHE E 5 36 9.684 33.545 55.707 1.00 0.00 45 PHE D CD1 1 ATOM C CD2 PHE E 5 36 9.180 31.553 54.493 1.00 0.00 45 PHE D CD2 1 ATOM C CE1 PHE E 5 36 8.396 33.569 56.207 1.00 0.00 45 PHE D CE1 1 ATOM C CE2 PHE E 5 36 7.879 31.600 54.972 1.00 0.00 45 PHE D CE2 1 ATOM C CZ PHE E 5 36 7.497 32.584 55.856 1.00 0.00 45 PHE D CZ 1 ATOM N N ALA E 5 37 14.651 30.553 54.829 1.00 0.00 46 ALA D N 1 ATOM C CA ALA E 5 37 15.954 30.361 54.253 1.00 0.00 46 ALA D CA 1 ATOM C C ALA E 5 37 16.300 28.896 54.034 1.00 0.00 46 ALA D C 1 ATOM O O ALA E 5 37 17.463 28.504 54.138 1.00 0.00 46 ALA D O 1 ATOM C CB ALA E 5 37 17.007 31.038 55.129 1.00 0.00 46 ALA D CB 1 ATOM N N VAL E 5 38 15.302 28.065 53.659 1.00 0.00 47 VAL D N 1 ATOM C CA VAL E 5 38 15.496 26.657 53.395 1.00 0.00 47 VAL D CA 1 ATOM C C VAL E 5 38 15.677 26.436 51.913 1.00 0.00 47 VAL D C 1 ATOM O O VAL E 5 38 14.840 26.835 51.102 1.00 0.00 47 VAL D O 1 ATOM C CB VAL E 5 38 14.324 25.812 53.836 1.00 0.00 47 VAL D CB 1 ATOM C CG1 VAL E 5 38 14.497 24.356 53.430 1.00 0.00 47 VAL D CG1 1 ATOM C CG2 VAL E 5 38 14.087 25.861 55.296 1.00 0.00 47 VAL D CG2 1 ATOM N N LYS E 5 39 16.784 25.767 51.528 1.00 0.00 48 LYS D N 1 ATOM C CA LYS E 5 39 17.041 25.469 50.158 1.00 0.00 48 LYS D CA 1 ATOM C C LYS E 5 39 17.305 23.999 50.003 1.00 0.00 48 LYS D C 1 ATOM O O LYS E 5 39 17.818 23.352 50.906 1.00 0.00 48 LYS D O 1 ATOM C CB LYS E 5 39 18.210 26.301 49.616 1.00 0.00 48 LYS D CB 1 ATOM C CG LYS E 5 39 18.442 26.147 48.111 1.00 0.00 48 LYS D CG 1 ATOM C CD LYS E 5 39 17.568 27.090 47.293 1.00 0.00 48 LYS D CD 1 ATOM C CE LYS E 5 39 16.163 26.548 47.006 1.00 0.00 48 LYS D CE 1 ATOM N NZ LYS E 5 39 16.227 25.400 46.086 1.00 0.00 48 LYS D NZ 1 ATOM N N ARG E 5 40 16.938 23.438 48.837 1.00 0.00 49 ARG D N 1 ATOM C CA ARG E 5 40 17.141 22.050 48.553 1.00 0.00 49 ARG D CA 1 ATOM C C ARG E 5 40 18.616 21.808 48.395 1.00 0.00 49 ARG D C 1 ATOM O O ARG E 5 40 19.301 22.579 47.730 1.00 0.00 49 ARG D O 1 ATOM C CB ARG E 5 40 16.418 21.661 47.258 1.00 0.00 49 ARG D CB 1 ATOM C CG ARG E 5 40 16.507 20.181 46.955 1.00 0.00 49 ARG D CG 1 ATOM C CD ARG E 5 40 15.743 19.786 45.694 1.00 0.00 49 ARG D CD 1 ATOM N NE ARG E 5 40 16.336 20.450 44.514 1.00 0.00 49 ARG D NE 1 ATOM C CZ ARG E 5 40 17.437 19.941 43.878 1.00 0.00 49 ARG D CZ 1 ATOM N NH1 ARG E 5 40 18.058 18.822 44.352 1.00 0.00 49 ARG D NH1 1 ATOM N NH2 ARG E 5 40 17.934 20.588 42.783 1.00 0.00 49 ARG D NH2 1 ATOM N N LYS E 5 41 19.145 20.746 49.017 1.00 0.00 50 LYS D N 1 ATOM C CA LYS E 5 41 20.534 20.393 48.927 1.00 0.00 50 LYS D CA 1 ATOM C C LYS E 5 41 20.718 19.236 48.004 1.00 0.00 50 LYS D C 1 ATOM O O LYS E 5 41 21.822 19.016 47.501 1.00 0.00 50 LYS D O 1 ATOM C CB LYS E 5 41 21.116 20.098 50.314 1.00 0.00 50 LYS D CB 1 ATOM C CG LYS E 5 41 21.077 21.313 51.257 1.00 0.00 50 LYS D CG 1 ATOM C CD LYS E 5 41 22.169 22.330 50.933 1.00 0.00 50 LYS D CD 1 ATOM C CE LYS E 5 41 21.768 23.337 49.848 1.00 0.00 50 LYS D CE 1 ATOM N NZ LYS E 5 41 20.830 24.323 50.375 1.00 0.00 50 LYS D NZ 1 ATOM N N ALA E 5 42 19.631 18.489 47.721 1.00 0.00 51 ALA D N 1 ATOM C CA ALA E 5 42 19.679 17.302 46.884 1.00 0.00 51 ALA D CA 1 ATOM C C ALA E 5 42 18.234 16.905 46.958 1.00 0.00 51 ALA D C 1 ATOM O O ALA E 5 42 17.450 17.433 47.657 1.00 0.00 51 ALA D O 1 ATOM C CB ALA E 5 42 20.756 16.340 47.347 1.00 0.00 51 ALA D CB 1 ATOM N N VAL E 5 43 17.569 16.351 46.007 1.00 0.00 52 VAL D N 1 ATOM C CA VAL E 5 43 16.132 16.126 46.147 1.00 0.00 52 VAL D CA 1 ATOM C C VAL E 5 43 15.796 15.378 47.411 1.00 0.00 52 VAL D C 1 ATOM O O VAL E 5 43 16.480 14.411 47.727 1.00 0.00 52 VAL D O 1 ATOM C CB VAL E 5 43 15.761 15.369 44.929 1.00 0.00 52 VAL D CB 1 ATOM C CG1 VAL E 5 43 16.028 16.203 43.660 1.00 0.00 52 VAL D CG1 1 ATOM C CG2 VAL E 5 43 16.626 14.098 44.834 1.00 0.00 52 VAL D CG2 1 ATOM N N GLY E 5 44 14.849 15.935 48.210 1.00 0.00 53 GLY D N 1 ATOM C CA GLY E 5 44 14.556 15.368 49.507 1.00 0.00 53 GLY D CA 1 ATOM C C GLY E 5 44 15.426 15.727 50.628 1.00 0.00 53 GLY D C 1 ATOM O O GLY E 5 44 15.074 15.402 51.765 1.00 0.00 53 GLY D O 1 ATOM N N ILE E 5 45 16.597 16.336 50.353 1.00 0.00 54 ILE D N 1 ATOM C CA ILE E 5 45 17.454 16.908 51.368 1.00 0.00 54 ILE D CA 1 ATOM C C ILE E 5 45 17.323 18.418 51.394 1.00 0.00 54 ILE D C 1 ATOM O O ILE E 5 45 17.545 19.096 50.394 1.00 0.00 54 ILE D O 1 ATOM C CB ILE E 5 45 18.918 16.518 51.168 1.00 0.00 54 ILE D CB 1 ATOM C CG1 ILE E 5 45 19.119 14.996 51.208 1.00 0.00 54 ILE D CG1 1 ATOM C CG2 ILE E 5 45 19.829 17.144 52.247 1.00 0.00 54 ILE D CG2 1 ATOM C CD1 ILE E 5 45 18.710 14.385 52.554 1.00 0.00 54 ILE D CD1 1 ATOM N N TRP E 5 46 16.982 18.994 52.574 1.00 0.00 55 TRP D N 1 ATOM C CA TRP E 5 46 16.799 20.420 52.712 1.00 0.00 55 TRP D CA 1 ATOM C C TRP E 5 46 17.667 21.021 53.794 1.00 0.00 55 TRP D C 1 ATOM O O TRP E 5 46 17.965 20.388 54.793 1.00 0.00 55 TRP D O 1 ATOM C CB TRP E 5 46 15.325 20.749 52.985 1.00 0.00 55 TRP D CB 1 ATOM C CG TRP E 5 46 14.415 20.157 51.928 1.00 0.00 55 TRP D CG 1 ATOM C CD1 TRP E 5 46 13.920 18.884 51.902 1.00 0.00 55 TRP D CD1 1 ATOM C CD2 TRP E 5 46 13.969 20.786 50.698 1.00 0.00 55 TRP D CD2 1 ATOM N NE1 TRP E 5 46 13.211 18.676 50.746 1.00 0.00 55 TRP D NE1 1 ATOM C CE2 TRP E 5 46 13.225 19.833 49.999 1.00 0.00 55 TRP D CE2 1 ATOM C CE3 TRP E 5 46 14.145 22.050 50.179 1.00 0.00 55 TRP D CE3 1 ATOM C CZ2 TRP E 5 46 12.665 20.116 48.783 1.00 0.00 55 TRP D CZ2 1 ATOM C CZ3 TRP E 5 46 13.554 22.334 48.953 1.00 0.00 55 TRP D CZ3 1 ATOM C CH2 TRP E 5 46 12.831 21.379 48.255 1.00 0.00 55 TRP D CH2 1 ATOM N N GLY E 5 47 18.104 22.293 53.615 1.00 0.00 56 GLY D N 1 ATOM C CA GLY E 5 47 18.952 22.939 54.581 1.00 0.00 56 GLY D CA 1 ATOM C C GLY E 5 47 18.689 24.418 54.701 1.00 0.00 56 GLY D C 1 ATOM O O GLY E 5 47 18.381 25.088 53.717 1.00 0.00 56 GLY D O 1 ATOM N N CYS E 5 48 18.831 24.967 55.922 1.00 0.00 57 CYS D N 1 ATOM C CA CYS E 5 48 18.659 26.369 56.113 1.00 0.00 57 CYS D CA 1 ATOM C C CYS E 5 48 19.990 27.056 56.130 1.00 0.00 57 CYS D C 1 ATOM O O CYS E 5 48 20.899 26.723 56.875 1.00 0.00 57 CYS D O 1 ATOM C CB CYS E 5 48 18.021 26.580 57.347 1.00 0.00 57 CYS D CB 1 ATOM S SG CYS E 5 48 16.298 25.932 57.655 1.00 0.00 57 CYS D SG 1 ATOM N N LYS E 5 49 20.152 28.047 55.250 1.00 0.00 58 LYS D N 1 ATOM C CA LYS E 5 49 21.402 28.743 55.115 1.00 0.00 58 LYS D CA 1 ATOM C C LYS E 5 49 21.649 29.661 56.292 1.00 0.00 58 LYS D C 1 ATOM O O LYS E 5 49 22.753 30.168 56.479 1.00 0.00 58 LYS D O 1 ATOM C CB LYS E 5 49 21.415 29.582 53.832 1.00 0.00 58 LYS D CB 1 ATOM C CG LYS E 5 49 20.378 30.698 53.848 1.00 0.00 58 LYS D CG 1 ATOM C CD LYS E 5 49 20.418 31.597 52.627 1.00 0.00 58 LYS D CD 1 ATOM C CE LYS E 5 49 19.965 30.875 51.357 1.00 0.00 58 LYS D CE 1 ATOM N NZ LYS E 5 49 18.517 30.588 51.411 1.00 0.00 58 LYS D NZ 1 ATOM N N ASP E 5 50 20.599 29.903 57.094 1.00 0.00 59 ASP D N 1 ATOM C CA ASP E 5 50 20.643 30.751 58.250 1.00 0.00 59 ASP D CA 1 ATOM C C ASP E 5 50 21.250 30.037 59.435 1.00 0.00 59 ASP D C 1 ATOM O O ASP E 5 50 22.278 30.464 59.959 1.00 0.00 59 ASP D O 1 ATOM C CB ASP E 5 50 19.241 31.294 58.615 1.00 0.00 59 ASP D CB 1 ATOM C CG ASP E 5 50 18.241 30.240 58.992 1.00 0.00 59 ASP D CG 1 ATOM O OD1 ASP E 5 50 18.017 29.372 58.148 1.00 0.00 59 ASP D OD1 1 ATOM O OD2 ASP E 5 50 17.650 30.296 60.090 1.00 0.00 59 ASP D OD2 1 ATOM N N CYS E 5 51 20.637 28.924 59.887 1.00 0.00 60 CYS D N 1 ATOM C CA CYS E 5 51 21.138 28.214 61.036 1.00 0.00 60 CYS D CA 1 ATOM C C CYS E 5 51 21.806 26.904 60.678 1.00 0.00 60 CYS D C 1 ATOM O O CYS E 5 51 22.417 26.262 61.529 1.00 0.00 60 CYS D O 1 ATOM C CB CYS E 5 51 20.062 27.938 62.071 1.00 0.00 60 CYS D CB 1 ATOM S SG CYS E 5 51 19.383 29.427 62.784 1.00 0.00 60 CYS D SG 1 ATOM N N GLY E 5 52 21.701 26.446 59.421 1.00 0.00 61 GLY D N 1 ATOM C CA GLY E 5 52 22.377 25.237 58.995 1.00 0.00 61 GLY D CA 1 ATOM C C GLY E 5 52 21.582 23.960 59.123 1.00 0.00 61 GLY D C 1 ATOM O O GLY E 5 52 22.003 22.911 58.655 1.00 0.00 61 GLY D O 1 ATOM N N LYS E 5 53 20.424 23.987 59.763 1.00 0.00 62 LYS D N 1 ATOM C CA LYS E 5 53 19.563 22.852 59.957 1.00 0.00 62 LYS D CA 1 ATOM C C LYS E 5 53 19.323 22.074 58.675 1.00 0.00 62 LYS D C 1 ATOM O O LYS E 5 53 18.809 22.590 57.684 1.00 0.00 62 LYS D O 1 ATOM C CB LYS E 5 53 18.234 23.237 60.587 1.00 0.00 62 LYS D CB 1 ATOM C CG LYS E 5 53 17.527 24.185 59.806 1.00 0.00 62 LYS D CG 1 ATOM C CD LYS E 5 53 18.025 25.476 59.936 1.00 0.00 62 LYS D CD 1 ATOM C CE LYS E 5 53 17.422 26.401 60.774 1.00 0.00 62 LYS D CE 1 ATOM N NZ LYS E 5 53 16.019 26.583 60.733 1.00 0.00 62 LYS D NZ 1 ATOM N N VAL E 5 54 19.707 20.786 58.673 1.00 0.00 63 VAL D N 1 ATOM C CA VAL E 5 54 19.589 19.912 57.535 1.00 0.00 63 VAL D CA 1 ATOM C C VAL E 5 54 18.439 18.944 57.776 1.00 0.00 63 VAL D C 1 ATOM O O VAL E 5 54 18.464 18.139 58.700 1.00 0.00 63 VAL D O 1 ATOM C CB VAL E 5 54 20.890 19.165 57.305 1.00 0.00 63 VAL D CB 1 ATOM C CG1 VAL E 5 54 21.233 18.229 58.479 1.00 0.00 63 VAL D CG1 1 ATOM C CG2 VAL E 5 54 20.850 18.339 56.015 1.00 0.00 63 VAL D CG2 1 ATOM N N LYS E 5 55 17.368 19.007 56.956 1.00 0.00 64 LYS D N 1 ATOM C CA LYS E 5 55 16.174 18.208 57.130 1.00 0.00 64 LYS D CA 1 ATOM C C LYS E 5 55 15.892 17.214 56.023 1.00 0.00 64 LYS D C 1 ATOM O O LYS E 5 55 16.365 17.325 54.892 1.00 0.00 64 LYS D O 1 ATOM C CB LYS E 5 55 14.894 19.060 57.244 1.00 0.00 64 LYS D CB 1 ATOM C CG LYS E 5 55 14.685 19.621 58.659 1.00 0.00 64 LYS D CG 1 ATOM C CD LYS E 5 55 15.508 20.875 58.930 1.00 0.00 64 LYS D CD 1 ATOM C CE LYS E 5 55 14.988 22.003 58.049 1.00 0.00 64 LYS D CE 1 ATOM N NZ LYS E 5 55 15.689 23.126 58.199 1.00 0.00 64 LYS D NZ 1 ATOM N N ALA E 5 56 15.053 16.212 56.360 1.00 0.00 65 ALA D N 1 ATOM C CA ALA E 5 56 14.541 15.231 55.443 1.00 0.00 65 ALA D CA 1 ATOM C C ALA E 5 56 13.194 15.778 55.051 1.00 0.00 65 ALA D C 1 ATOM O O ALA E 5 56 12.430 16.212 55.914 1.00 0.00 65 ALA D O 1 ATOM C CB ALA E 5 56 14.391 13.854 56.128 1.00 0.00 65 ALA D CB 1 ATOM N N GLY E 5 57 12.882 15.818 53.738 1.00 0.00 66 GLY D N 1 ATOM C CA GLY E 5 57 11.613 16.331 53.294 1.00 0.00 66 GLY D CA 1 ATOM C C GLY E 5 57 11.185 15.603 52.059 1.00 0.00 66 GLY D C 1 ATOM O O GLY E 5 57 11.604 14.478 51.811 1.00 0.00 66 GLY D O 1 ATOM N N GLY E 5 58 10.320 16.217 51.235 1.00 0.00 67 GLY D N 1 ATOM C CA GLY E 5 58 9.882 15.593 50.011 1.00 0.00 67 GLY D CA 1 ATOM C C GLY E 5 58 10.967 15.722 49.008 1.00 0.00 67 GLY D C 1 ATOM O O GLY E 5 58 11.974 16.310 49.299 1.00 0.00 67 GLY D O 1 ATOM N N ALA E 5 59 10.784 15.260 47.769 1.00 0.00 68 ALA D N 1 ATOM C CA ALA E 5 59 11.815 15.309 46.765 1.00 0.00 68 ALA D CA 1 ATOM C C ALA E 5 59 11.972 16.691 46.184 1.00 0.00 68 ALA D C 1 ATOM O O ALA E 5 59 13.086 17.139 45.907 1.00 0.00 68 ALA D O 1 ATOM C CB ALA E 5 59 11.524 14.325 45.630 1.00 0.00 68 ALA D CB 1 ATOM N N TYR E 5 60 10.846 17.403 45.980 1.00 0.00 69 TYR D N 1 ATOM C CA TYR E 5 60 10.878 18.714 45.391 1.00 0.00 69 TYR D CA 1 ATOM C C TYR E 5 60 10.193 19.733 46.275 1.00 0.00 69 TYR D C 1 ATOM O O TYR E 5 60 10.024 20.892 45.885 1.00 0.00 69 TYR D O 1 ATOM C CB TYR E 5 60 10.232 18.713 43.988 1.00 0.00 69 TYR D CB 1 ATOM C CG TYR E 5 60 8.773 18.330 44.019 1.00 0.00 69 TYR D CG 1 ATOM C CD1 TYR E 5 60 7.800 19.314 44.096 1.00 0.00 69 TYR D CD1 1 ATOM C CD2 TYR E 5 60 8.373 17.006 43.910 1.00 0.00 69 TYR D CD2 1 ATOM C CE1 TYR E 5 60 6.460 18.984 44.127 1.00 0.00 69 TYR D CE1 1 ATOM C CE2 TYR E 5 60 7.035 16.670 43.925 1.00 0.00 69 TYR D CE2 1 ATOM C CZ TYR E 5 60 6.085 17.662 44.033 1.00 0.00 69 TYR D CZ 1 ATOM O OH TYR E 5 60 4.718 17.325 44.046 1.00 0.00 69 TYR D OH 1 ATOM N N THR E 5 61 9.773 19.320 47.494 1.00 0.00 70 THR D N 1 ATOM C CA THR E 5 61 9.128 20.180 48.451 1.00 0.00 70 THR D CA 1 ATOM C C THR E 5 61 9.608 19.729 49.804 1.00 0.00 70 THR D C 1 ATOM O O THR E 5 61 9.789 18.545 50.025 1.00 0.00 70 THR D O 1 ATOM C CB THR E 5 61 7.620 20.025 48.454 1.00 0.00 70 THR D CB 1 ATOM O OG1 THR E 5 61 7.271 18.684 48.766 1.00 0.00 70 THR D OG1 1 ATOM C CG2 THR E 5 61 7.023 20.362 47.086 1.00 0.00 70 THR D CG2 1 ATOM N N MET E 5 62 9.825 20.640 50.761 1.00 0.00 71 MET D N 1 ATOM C CA MET E 5 62 10.284 20.266 52.066 1.00 0.00 71 MET D CA 1 ATOM C C MET E 5 62 9.232 19.478 52.834 1.00 0.00 71 MET D C 1 ATOM O O MET E 5 62 9.541 18.612 53.655 1.00 0.00 71 MET D O 1 ATOM C CB MET E 5 62 10.662 21.573 52.763 1.00 0.00 71 MET D CB 1 ATOM C CG MET E 5 62 11.225 21.392 54.163 1.00 0.00 71 MET D CG 1 ATOM S SD MET E 5 62 11.692 22.928 54.990 1.00 0.00 71 MET D SD 1 ATOM C CE MET E 5 62 10.037 23.575 55.309 1.00 0.00 71 MET D CE 1 ATOM N N ASN E 5 63 7.948 19.764 52.561 1.00 0.00 72 ASN D N 1 ATOM C CA ASN E 5 63 6.844 19.095 53.204 1.00 0.00 72 ASN D CA 1 ATOM C C ASN E 5 63 5.911 18.465 52.188 1.00 0.00 72 ASN D C 1 ATOM O O ASN E 5 63 5.560 19.030 51.156 1.00 0.00 72 ASN D O 1 ATOM C CB ASN E 5 63 6.032 20.033 54.121 1.00 0.00 72 ASN D CB 1 ATOM C CG ASN E 5 63 5.238 21.120 53.383 1.00 0.00 72 ASN D CG 1 ATOM O OD1 ASN E 5 63 4.490 21.863 53.996 1.00 0.00 72 ASN D OD1 1 ATOM N ND2 ASN E 5 63 5.398 21.329 52.064 1.00 0.00 72 ASN D ND2 1 ATOM N N THR E 5 64 5.474 17.228 52.424 1.00 0.00 73 THR D N 1 ATOM C CA THR E 5 64 4.577 16.565 51.519 1.00 0.00 73 THR D CA 1 ATOM C C THR E 5 64 3.230 16.500 52.192 1.00 0.00 73 THR D C 1 ATOM O O THR E 5 64 3.125 16.620 53.410 1.00 0.00 73 THR D O 1 ATOM C CB THR E 5 64 5.048 15.160 51.210 1.00 0.00 73 THR D CB 1 ATOM O OG1 THR E 5 64 5.127 14.399 52.403 1.00 0.00 73 THR D OG1 1 ATOM C CG2 THR E 5 64 6.447 15.179 50.559 1.00 0.00 73 THR D CG2 1 ATOM N N ALA E 5 65 2.156 16.270 51.412 1.00 0.00 74 ALA D N 1 ATOM C CA ALA E 5 65 0.824 16.180 51.961 1.00 0.00 74 ALA D CA 1 ATOM C C ALA E 5 65 0.715 15.086 53.003 1.00 0.00 74 ALA D C 1 ATOM O O ALA E 5 65 -0.102 15.160 53.918 1.00 0.00 74 ALA D O 1 ATOM C CB ALA E 5 65 -0.213 15.909 50.862 1.00 0.00 74 ALA D CB 1 ATOM N N SER E 5 66 1.562 14.047 52.898 1.00 0.00 75 SER D N 1 ATOM C CA SER E 5 66 1.533 12.945 53.815 1.00 0.00 75 SER D CA 1 ATOM C C SER E 5 66 2.342 13.197 55.063 1.00 0.00 75 SER D C 1 ATOM O O SER E 5 66 1.973 12.763 56.153 1.00 0.00 75 SER D O 1 ATOM C CB SER E 5 66 2.060 11.688 53.121 1.00 0.00 75 SER D CB 1 ATOM O OG SER E 5 66 1.181 11.347 52.057 1.00 0.00 75 SER D OG 1 ATOM N N ALA E 5 67 3.470 13.915 54.941 1.00 0.00 76 ALA D N 1 ATOM C CA ALA E 5 67 4.290 14.225 56.073 1.00 0.00 76 ALA D CA 1 ATOM C C ALA E 5 67 3.532 15.131 56.995 1.00 0.00 76 ALA D C 1 ATOM O O ALA E 5 67 3.827 15.277 58.150 1.00 0.00 76 ALA D O 1 ATOM C CB ALA E 5 67 5.562 14.972 55.622 1.00 0.00 76 ALA D CB 1 ATOM N N VAL E 5 68 2.566 15.891 56.518 1.00 0.00 77 VAL D N 1 ATOM C CA VAL E 5 68 1.763 16.768 57.331 1.00 0.00 77 VAL D CA 1 ATOM C C VAL E 5 68 0.742 15.989 58.124 1.00 0.00 77 VAL D C 1 ATOM O O VAL E 5 68 0.458 16.319 59.277 1.00 0.00 77 VAL D O 1 ATOM C CB VAL E 5 68 1.090 17.807 56.461 1.00 0.00 77 VAL D CB 1 ATOM C CG1 VAL E 5 68 0.143 18.694 57.272 1.00 0.00 77 VAL D CG1 1 ATOM C CG2 VAL E 5 68 2.133 18.718 55.786 1.00 0.00 77 VAL D CG2 1 ATOM N N THR E 5 69 0.160 14.936 57.527 1.00 0.00 78 THR D N 1 ATOM C CA THR E 5 69 -0.822 14.134 58.200 1.00 0.00 78 THR D CA 1 ATOM C C THR E 5 69 -0.200 13.480 59.421 1.00 0.00 78 THR D C 1 ATOM O O THR E 5 69 -0.873 13.229 60.417 1.00 0.00 78 THR D O 1 ATOM C CB THR E 5 69 -1.378 13.091 57.259 1.00 0.00 78 THR D CB 1 ATOM O OG1 THR E 5 69 -1.960 13.727 56.119 1.00 0.00 78 THR D OG1 1 ATOM C CG2 THR E 5 69 -2.419 12.216 57.999 1.00 0.00 78 THR D CG2 1 ATOM N N VAL E 5 70 1.108 13.196 59.368 1.00 0.00 79 VAL D N 1 ATOM C CA VAL E 5 70 1.830 12.572 60.455 1.00 0.00 79 VAL D CA 1 ATOM C C VAL E 5 70 1.747 13.398 61.721 1.00 0.00 79 VAL D C 1 ATOM O O VAL E 5 70 1.387 12.894 62.779 1.00 0.00 79 VAL D O 1 ATOM C CB VAL E 5 70 3.305 12.270 60.178 1.00 0.00 79 VAL D CB 1 ATOM C CG1 VAL E 5 70 3.460 11.374 58.936 1.00 0.00 79 VAL D CG1 1 ATOM C CG2 VAL E 5 70 4.095 13.468 59.921 1.00 0.00 79 VAL D CG2 1 ATOM N N ARG E 5 71 2.085 14.697 61.627 1.00 0.00 80 ARG D N 1 ATOM C CA ARG E 5 71 2.123 15.608 62.728 1.00 0.00 80 ARG D CA 1 ATOM C C ARG E 5 71 0.851 15.499 63.540 1.00 0.00 80 ARG D C 1 ATOM O O ARG E 5 71 0.903 15.425 64.765 1.00 0.00 80 ARG D O 1 ATOM C CB ARG E 5 71 2.306 17.047 62.219 1.00 0.00 80 ARG D CB 1 ATOM C CG ARG E 5 71 3.691 17.277 61.600 1.00 0.00 80 ARG D CG 1 ATOM C CD ARG E 5 71 3.844 18.712 61.093 1.00 0.00 80 ARG D CD 1 ATOM N NE ARG E 5 71 5.216 18.908 60.560 1.00 0.00 80 ARG D NE 1 ATOM C CZ ARG E 5 71 5.531 18.632 59.259 1.00 0.00 80 ARG D CZ 1 ATOM N NH1 ARG E 5 71 4.582 18.135 58.412 1.00 0.00 80 ARG D NH1 1 ATOM N NH2 ARG E 5 71 6.805 18.843 58.814 1.00 0.00 80 ARG D NH2 1 ATOM N N SER E 5 72 -0.313 15.461 62.865 1.00 0.00 81 SER D N 1 ATOM C CA SER E 5 72 -1.575 15.310 63.531 1.00 0.00 81 SER D CA 1 ATOM C C SER E 5 72 -1.643 13.971 64.223 1.00 0.00 81 SER D C 1 ATOM O O SER E 5 72 -1.411 13.888 65.427 1.00 0.00 81 SER D O 1 ATOM C CB SER E 5 72 -2.730 15.407 62.517 1.00 0.00 81 SER D CB 1 ATOM O OG SER E 5 72 -2.737 16.694 61.916 1.00 0.00 81 SER D OG 1 ATOM N N THR E 5 73 -1.977 12.916 63.457 1.00 0.00 82 THR D N 1 ATOM C CA THR E 5 73 -2.102 11.568 63.934 1.00 0.00 82 THR D CA 1 ATOM C C THR E 5 73 -1.074 11.229 64.997 1.00 0.00 82 THR D C 1 ATOM O O THR E 5 73 -1.331 11.348 66.200 1.00 0.00 82 THR D O 1 ATOM C CB THR E 5 73 -1.958 10.592 62.785 1.00 0.00 82 THR D CB 1 ATOM O OG1 THR E 5 73 -0.693 10.750 62.165 1.00 0.00 82 THR D OG1 1 ATOM C CG2 THR E 5 73 -3.049 10.845 61.717 1.00 0.00 82 THR D CG2 1 ATOM N N SER F 6 1 -18.296 70.307 87.968 1.00 0.00 65 SER E N 1 ATOM C CA SER F 6 1 -18.393 69.066 87.278 1.00 0.00 65 SER E CA 1 ATOM C C SER F 6 1 -16.979 68.571 87.103 1.00 0.00 65 SER E C 1 ATOM O O SER F 6 1 -16.177 68.606 88.039 1.00 0.00 65 SER E O 1 ATOM C CB SER F 6 1 -19.174 69.195 85.944 1.00 0.00 65 SER E CB 1 ATOM O OG SER F 6 1 -18.588 70.167 85.087 1.00 0.00 65 SER E OG 1 ATOM N N VAL F 6 2 -16.623 68.126 85.890 1.00 0.00 66 VAL E N 1 ATOM C CA VAL F 6 2 -15.411 67.402 85.682 1.00 0.00 66 VAL E CA 1 ATOM C C VAL F 6 2 -14.839 68.299 84.642 1.00 0.00 66 VAL E C 1 ATOM O O VAL F 6 2 -15.480 68.516 83.618 1.00 0.00 66 VAL E O 1 ATOM C CB VAL F 6 2 -15.540 65.937 85.289 1.00 0.00 66 VAL E CB 1 ATOM C CG1 VAL F 6 2 -15.916 65.142 86.559 1.00 0.00 66 VAL E CG1 1 ATOM C CG2 VAL F 6 2 -16.553 65.692 84.147 1.00 0.00 66 VAL E CG2 1 ATOM N N THR F 6 3 -13.692 68.943 84.970 1.00 0.00 67 THR E N 1 ATOM C CA THR F 6 3 -13.141 69.983 84.173 1.00 0.00 67 THR E CA 1 ATOM C C THR F 6 3 -12.125 69.458 83.226 1.00 0.00 67 THR E C 1 ATOM O O THR F 6 3 -11.488 68.448 83.512 1.00 0.00 67 THR E O 1 ATOM C CB THR F 6 3 -12.357 70.899 85.070 1.00 0.00 67 THR E CB 1 ATOM O OG1 THR F 6 3 -11.407 70.137 85.811 1.00 0.00 67 THR E OG1 1 ATOM C CG2 THR F 6 3 -13.320 71.594 86.050 1.00 0.00 67 THR E CG2 1 ATOM N N GLY F 6 4 -11.897 70.192 82.118 1.00 0.00 68 GLY E N 1 ATOM C CA GLY F 6 4 -11.017 69.803 81.054 1.00 0.00 68 GLY E CA 1 ATOM C C GLY F 6 4 -9.632 69.443 81.505 1.00 0.00 68 GLY E C 1 ATOM O O GLY F 6 4 -9.006 68.599 80.870 1.00 0.00 68 GLY E O 1 ATOM N N SER F 6 5 -9.108 70.053 82.594 1.00 0.00 69 SER E N 1 ATOM C CA SER F 6 5 -7.759 69.791 82.997 1.00 0.00 69 SER E CA 1 ATOM C C SER F 6 5 -7.697 68.388 83.512 1.00 0.00 69 SER E C 1 ATOM O O SER F 6 5 -6.857 67.593 83.093 1.00 0.00 69 SER E O 1 ATOM C CB SER F 6 5 -7.265 70.752 84.093 1.00 0.00 69 SER E CB 1 ATOM O OG SER F 6 5 -8.275 70.969 85.075 1.00 0.00 69 SER E OG 1 ATOM N N LYS F 6 6 -8.631 68.029 84.414 1.00 0.00 70 LYS E N 1 ATOM C CA LYS F 6 6 -8.596 66.765 85.084 1.00 0.00 70 LYS E CA 1 ATOM C C LYS F 6 6 -9.012 65.682 84.129 1.00 0.00 70 LYS E C 1 ATOM O O LYS F 6 6 -8.864 64.504 84.446 1.00 0.00 70 LYS E O 1 ATOM C CB LYS F 6 6 -9.556 66.689 86.292 1.00 0.00 70 LYS E CB 1 ATOM C CG LYS F 6 6 -9.188 67.669 87.422 1.00 0.00 70 LYS E CG 1 ATOM C CD LYS F 6 6 -10.031 67.581 88.709 1.00 0.00 70 LYS E CD 1 ATOM C CE LYS F 6 6 -11.330 68.406 88.720 1.00 0.00 70 LYS E CE 1 ATOM N NZ LYS F 6 6 -12.370 67.805 87.859 1.00 0.00 70 LYS E NZ 1 ATOM N N ILE F 6 7 -9.542 66.053 82.946 1.00 0.00 71 ILE E N 1 ATOM C CA ILE F 6 7 -10.026 65.114 81.980 1.00 0.00 71 ILE E CA 1 ATOM C C ILE F 6 7 -8.804 64.691 81.240 1.00 0.00 71 ILE E C 1 ATOM O O ILE F 6 7 -8.635 63.503 80.987 1.00 0.00 71 ILE E O 1 ATOM C CB ILE F 6 7 -11.046 65.676 81.008 1.00 0.00 71 ILE E CB 1 ATOM C CG1 ILE F 6 7 -12.295 66.182 81.768 1.00 0.00 71 ILE E CG1 1 ATOM C CG2 ILE F 6 7 -11.335 64.673 79.865 1.00 0.00 71 ILE E CG2 1 ATOM C CD1 ILE F 6 7 -13.527 65.301 81.852 1.00 0.00 71 ILE E CD1 1 ATOM N N LEU F 6 8 -7.927 65.651 80.881 1.00 0.00 72 LEU E N 1 ATOM C CA LEU F 6 8 -6.790 65.361 80.059 1.00 0.00 72 LEU E CA 1 ATOM C C LEU F 6 8 -5.753 64.659 80.850 1.00 0.00 72 LEU E C 1 ATOM O O LEU F 6 8 -4.969 63.906 80.282 1.00 0.00 72 LEU E O 1 ATOM C CB LEU F 6 8 -6.089 66.599 79.499 1.00 0.00 72 LEU E CB 1 ATOM C CG LEU F 6 8 -6.914 67.367 78.451 1.00 0.00 72 LEU E CG 1 ATOM C CD1 LEU F 6 8 -6.271 68.735 78.167 1.00 0.00 72 LEU E CD1 1 ATOM C CD2 LEU F 6 8 -7.154 66.558 77.159 1.00 0.00 72 LEU E CD2 1 ATOM N N ARG F 6 9 -5.727 64.885 82.178 1.00 0.00 73 ARG E N 1 ATOM C CA ARG F 6 9 -5.047 64.034 83.112 1.00 0.00 73 ARG E CA 1 ATOM C C ARG F 6 9 -5.333 62.594 82.772 1.00 0.00 73 ARG E C 1 ATOM O O ARG F 6 9 -4.407 61.800 82.623 1.00 0.00 73 ARG E O 1 ATOM C CB ARG F 6 9 -5.461 64.345 84.570 1.00 0.00 73 ARG E CB 1 ATOM C CG ARG F 6 9 -4.382 64.214 85.655 1.00 0.00 73 ARG E CG 1 ATOM C CD ARG F 6 9 -4.407 62.860 86.372 1.00 0.00 73 ARG E CD 1 ATOM N NE ARG F 6 9 -3.771 61.883 85.456 1.00 0.00 73 ARG E NE 1 ATOM C CZ ARG F 6 9 -3.995 60.535 85.564 1.00 0.00 73 ARG E CZ 1 ATOM N NH1 ARG F 6 9 -4.563 59.986 86.700 1.00 0.00 73 ARG E NH1 1 ATOM N NH2 ARG F 6 9 -3.573 59.735 84.547 1.00 0.00 73 ARG E NH2 1 ATOM N N ILE F 6 10 -6.611 62.235 82.577 1.00 0.00 74 ILE E N 1 ATOM C CA ILE F 6 10 -6.981 60.848 82.498 1.00 0.00 74 ILE E CA 1 ATOM C C ILE F 6 10 -6.591 60.403 81.120 1.00 0.00 74 ILE E C 1 ATOM O O ILE F 6 10 -6.204 59.253 80.927 1.00 0.00 74 ILE E O 1 ATOM C CB ILE F 6 10 -8.459 60.601 82.719 1.00 0.00 74 ILE E CB 1 ATOM C CG1 ILE F 6 10 -8.887 61.007 84.137 1.00 0.00 74 ILE E CG1 1 ATOM C CG2 ILE F 6 10 -8.841 59.137 82.418 1.00 0.00 74 ILE E CG2 1 ATOM C CD1 ILE F 6 10 -8.185 60.279 85.286 1.00 0.00 74 ILE E CD1 1 ATOM N N LEU F 6 11 -6.635 61.329 80.142 1.00 0.00 75 LEU E N 1 ATOM C CA LEU F 6 11 -6.399 60.988 78.770 1.00 0.00 75 LEU E CA 1 ATOM C C LEU F 6 11 -4.965 60.592 78.708 1.00 0.00 75 LEU E C 1 ATOM O O LEU F 6 11 -4.637 59.597 78.076 1.00 0.00 75 LEU E O 1 ATOM C CB LEU F 6 11 -6.623 62.153 77.780 1.00 0.00 75 LEU E CB 1 ATOM C CG LEU F 6 11 -6.713 61.775 76.275 1.00 0.00 75 LEU E CG 1 ATOM C CD1 LEU F 6 11 -7.443 62.875 75.487 1.00 0.00 75 LEU E CD1 1 ATOM C CD2 LEU F 6 11 -5.354 61.450 75.612 1.00 0.00 75 LEU E CD2 1 ATOM N N LYS F 6 12 -4.065 61.348 79.374 1.00 0.00 76 LYS E N 1 ATOM C CA LYS F 6 12 -2.663 61.174 79.160 1.00 0.00 76 LYS E CA 1 ATOM C C LYS F 6 12 -2.211 59.877 79.745 1.00 0.00 76 LYS E C 1 ATOM O O LYS F 6 12 -1.196 59.339 79.311 1.00 0.00 76 LYS E O 1 ATOM C CB LYS F 6 12 -1.786 62.297 79.757 1.00 0.00 76 LYS E CB 1 ATOM C CG LYS F 6 12 -0.305 62.333 79.310 1.00 0.00 76 LYS E CG 1 ATOM C CD LYS F 6 12 -0.011 62.875 77.898 1.00 0.00 76 LYS E CD 1 ATOM C CE LYS F 6 12 0.128 61.822 76.779 1.00 0.00 76 LYS E CE 1 ATOM N NZ LYS F 6 12 -1.149 61.584 76.061 1.00 0.00 76 LYS E NZ 1 ATOM N N ALA F 6 13 -2.979 59.310 80.690 1.00 0.00 77 ALA E N 1 ATOM C CA ALA F 6 13 -2.443 58.164 81.368 1.00 0.00 77 ALA E CA 1 ATOM C C ALA F 6 13 -2.563 57.031 80.443 1.00 0.00 77 ALA E C 1 ATOM O O ALA F 6 13 -1.794 56.081 80.547 1.00 0.00 77 ALA E O 1 ATOM C CB ALA F 6 13 -3.256 57.592 82.523 1.00 0.00 77 ALA E CB 1 ATOM N N HIS F 6 14 -3.603 57.075 79.600 1.00 0.00 78 HIS E N 1 ATOM C CA HIS F 6 14 -4.096 55.883 79.036 1.00 0.00 78 HIS E CA 1 ATOM C C HIS F 6 14 -3.957 55.954 77.571 1.00 0.00 78 HIS E C 1 ATOM O O HIS F 6 14 -4.181 54.946 76.907 1.00 0.00 78 HIS E O 1 ATOM C CB HIS F 6 14 -5.542 55.720 79.402 1.00 0.00 78 HIS E CB 1 ATOM C CG HIS F 6 14 -5.632 55.415 80.872 1.00 0.00 78 HIS E CG 1 ATOM N ND1 HIS F 6 14 -6.474 56.146 81.701 1.00 0.00 78 HIS E ND1 1 ATOM C CD2 HIS F 6 14 -4.857 54.569 81.611 1.00 0.00 78 HIS E CD2 1 ATOM C CE1 HIS F 6 14 -6.245 55.664 82.909 1.00 0.00 78 HIS E CE1 1 ATOM N NE2 HIS F 6 14 -5.160 54.861 82.923 1.00 0.00 78 HIS E NE2 1 ATOM N N GLY F 6 15 -3.574 57.150 77.077 1.00 0.00 79 GLY E N 1 ATOM C CA GLY F 6 15 -3.028 57.421 75.784 1.00 0.00 79 GLY E CA 1 ATOM C C GLY F 6 15 -2.235 56.272 75.285 1.00 0.00 79 GLY E C 1 ATOM O O GLY F 6 15 -1.245 55.910 75.915 1.00 0.00 79 GLY E O 1 ATOM N N LEU F 6 16 -5.030 57.920 74.929 1.00 0.00 80 LEU E N 1 ATOM C CA LEU F 6 16 -6.477 57.776 74.789 1.00 0.00 80 LEU E CA 1 ATOM C C LEU F 6 16 -6.823 56.846 73.629 1.00 0.00 80 LEU E C 1 ATOM O O LEU F 6 16 -6.618 57.204 72.447 1.00 0.00 80 LEU E O 1 ATOM C CB LEU F 6 16 -7.136 59.143 74.598 1.00 0.00 80 LEU E CB 1 ATOM C CG LEU F 6 16 -6.937 60.156 75.727 1.00 0.00 80 LEU E CG 1 ATOM C CD1 LEU F 6 16 -7.643 61.464 75.406 1.00 0.00 80 LEU E CD1 1 ATOM C CD2 LEU F 6 16 -7.434 59.591 77.049 1.00 0.00 80 LEU E CD2 1 ATOM N N ALA F 6 17 -7.357 55.697 73.943 1.00 0.00 81 ALA E N 1 ATOM C CA ALA F 6 17 -7.724 54.713 72.930 1.00 0.00 81 ALA E CA 1 ATOM C C ALA F 6 17 -9.224 54.584 72.719 1.00 0.00 81 ALA E C 1 ATOM O O ALA F 6 17 -9.665 53.492 72.289 1.00 0.00 81 ALA E O 1 ATOM C CB ALA F 6 17 -7.173 53.344 73.298 1.00 0.00 81 ALA E CB 1 ATOM N N PRO F 6 18 -9.986 55.579 73.117 1.00 0.00 82 PRO E N 1 ATOM C CA PRO F 6 18 -11.450 55.463 73.170 1.00 0.00 82 PRO E CA 1 ATOM C C PRO F 6 18 -12.171 55.506 71.822 1.00 0.00 82 PRO E C 1 ATOM O O PRO F 6 18 -13.309 54.986 71.693 1.00 0.00 82 PRO E O 1 ATOM C CB PRO F 6 18 -11.859 56.654 74.040 1.00 0.00 82 PRO E CB 1 ATOM C CG PRO F 6 18 -10.797 57.674 73.800 1.00 0.00 82 PRO E CG 1 ATOM C CD PRO F 6 18 -9.548 56.906 73.470 1.00 0.00 82 PRO E CD 1 ATOM N N GLU F 6 19 -11.389 56.169 70.653 1.00 0.00 83 GLU E N 1 ATOM C CA GLU F 6 19 -12.155 55.966 69.375 1.00 0.00 83 GLU E CA 1 ATOM C C GLU F 6 19 -11.712 56.535 68.046 1.00 0.00 83 GLU E C 1 ATOM O O GLU F 6 19 -11.176 57.673 68.058 1.00 0.00 83 GLU E O 1 ATOM C CB GLU F 6 19 -13.550 56.585 69.482 1.00 0.00 83 GLU E CB 1 ATOM C CG GLU F 6 19 -14.404 56.001 70.596 1.00 0.00 83 GLU E CG 1 ATOM C CD GLU F 6 19 -15.778 56.638 70.672 1.00 0.00 83 GLU E CD 1 ATOM O OE1 GLU F 6 19 -16.062 57.537 69.853 1.00 0.00 83 GLU E OE1 1 ATOM O OE2 GLU F 6 19 -16.570 56.238 71.551 1.00 0.00 83 GLU E OE2 1 ATOM N N ILE F 6 20 -11.759 56.100 66.723 1.00 0.00 84 ILE E N 1 ATOM C CA ILE F 6 20 -11.864 57.258 65.620 1.00 0.00 84 ILE E CA 1 ATOM C C ILE F 6 20 -10.824 57.136 64.491 1.00 0.00 84 ILE E C 1 ATOM O O ILE F 6 20 -10.206 56.104 64.314 1.00 0.00 84 ILE E O 1 ATOM C CB ILE F 6 20 -11.657 58.651 66.243 1.00 0.00 84 ILE E CB 1 ATOM C CG1 ILE F 6 20 -12.718 58.920 67.311 1.00 0.00 84 ILE E CG1 1 ATOM C CG2 ILE F 6 20 -11.687 59.725 65.166 1.00 0.00 84 ILE E CG2 1 ATOM C CD1 ILE F 6 20 -12.451 60.159 68.139 1.00 0.00 84 ILE E CD1 1 ATOM N N PRO F 6 21 -9.480 59.117 62.457 1.00 0.00 85 PRO E N 1 ATOM C CA PRO F 6 21 -9.176 58.186 61.372 1.00 0.00 85 PRO E CA 1 ATOM C C PRO F 6 21 -8.720 56.820 61.934 1.00 0.00 85 PRO E C 1 ATOM O O PRO F 6 21 -8.297 56.720 63.084 1.00 0.00 85 PRO E O 1 ATOM C CB PRO F 6 21 -8.148 58.953 60.538 1.00 0.00 85 PRO E CB 1 ATOM C CG PRO F 6 21 -7.454 59.836 61.521 1.00 0.00 85 PRO E CG 1 ATOM C CD PRO F 6 21 -8.457 60.125 62.602 1.00 0.00 85 PRO E CD 1 ATOM N N GLU F 6 22 -7.991 55.931 63.840 1.00 0.00 86 GLU E N 1 ATOM C CA GLU F 6 22 -8.750 54.828 64.328 1.00 0.00 86 GLU E CA 1 ATOM C C GLU F 6 22 -9.407 53.981 63.282 1.00 0.00 86 GLU E C 1 ATOM O O GLU F 6 22 -9.146 52.784 63.281 1.00 0.00 86 GLU E O 1 ATOM C CB GLU F 6 22 -9.770 55.320 65.356 1.00 0.00 86 GLU E CB 1 ATOM C CG GLU F 6 22 -9.029 55.954 66.530 1.00 0.00 86 GLU E CG 1 ATOM C CD GLU F 6 22 -8.934 57.471 66.479 1.00 0.00 86 GLU E CD 1 ATOM O OE1 GLU F 6 22 -8.194 58.094 65.686 1.00 0.00 86 GLU E OE1 1 ATOM O OE2 GLU F 6 22 -9.571 58.048 67.375 1.00 0.00 86 GLU E OE2 1 ATOM N N ASP F 6 23 -10.255 54.550 62.391 1.00 0.00 87 ASP E N 1 ATOM C CA ASP F 6 23 -11.001 53.832 61.376 1.00 0.00 87 ASP E CA 1 ATOM C C ASP F 6 23 -10.033 53.049 60.552 1.00 0.00 87 ASP E C 1 ATOM O O ASP F 6 23 -10.227 51.862 60.306 1.00 0.00 87 ASP E O 1 ATOM C CB ASP F 6 23 -11.779 54.762 60.408 1.00 0.00 87 ASP E CB 1 ATOM C CG ASP F 6 23 -12.754 54.002 59.491 1.00 0.00 87 ASP E CG 1 ATOM O OD1 ASP F 6 23 -12.848 52.746 59.511 1.00 0.00 87 ASP E OD1 1 ATOM O OD2 ASP F 6 23 -13.451 54.700 58.707 1.00 0.00 87 ASP E OD2 1 ATOM N N LEU F 6 24 -8.913 53.682 60.179 1.00 0.00 88 LEU E N 1 ATOM C CA LEU F 6 24 -8.023 53.082 59.233 1.00 0.00 88 LEU E CA 1 ATOM C C LEU F 6 24 -7.406 51.950 59.974 1.00 0.00 88 LEU E C 1 ATOM O O LEU F 6 24 -7.373 50.834 59.472 1.00 0.00 88 LEU E O 1 ATOM C CB LEU F 6 24 -6.857 53.972 58.729 1.00 0.00 88 LEU E CB 1 ATOM C CG LEU F 6 24 -5.886 53.217 57.785 1.00 0.00 88 LEU E CG 1 ATOM C CD1 LEU F 6 24 -6.619 52.637 56.580 1.00 0.00 88 LEU E CD1 1 ATOM C CD2 LEU F 6 24 -4.666 54.009 57.306 1.00 0.00 88 LEU E CD2 1 ATOM N N TYR F 6 25 -6.920 52.213 61.194 1.00 0.00 89 TYR E N 1 ATOM C CA TYR F 6 25 -6.087 51.299 61.907 1.00 0.00 89 TYR E CA 1 ATOM C C TYR F 6 25 -6.842 50.080 62.287 1.00 0.00 89 TYR E C 1 ATOM O O TYR F 6 25 -6.296 48.977 62.307 1.00 0.00 89 TYR E O 1 ATOM C CB TYR F 6 25 -5.628 51.928 63.206 1.00 0.00 89 TYR E CB 1 ATOM C CG TYR F 6 25 -4.800 53.084 62.786 1.00 0.00 89 TYR E CG 1 ATOM C CD1 TYR F 6 25 -5.115 54.361 63.117 1.00 0.00 89 TYR E CD1 1 ATOM C CD2 TYR F 6 25 -3.488 52.852 62.556 1.00 0.00 89 TYR E CD2 1 ATOM C CE1 TYR F 6 25 -4.245 55.383 62.831 1.00 0.00 89 TYR E CE1 1 ATOM C CE2 TYR F 6 25 -2.552 53.846 62.670 1.00 0.00 89 TYR E CE2 1 ATOM C CZ TYR F 6 25 -2.944 55.159 62.530 1.00 0.00 89 TYR E CZ 1 ATOM O OH TYR F 6 25 -2.043 56.206 62.784 1.00 0.00 89 TYR E OH 1 ATOM N N PHE F 6 26 -8.128 50.266 62.604 1.00 0.00 90 PHE E N 1 ATOM C CA PHE F 6 26 -9.009 49.219 62.998 1.00 0.00 90 PHE E CA 1 ATOM C C PHE F 6 26 -9.170 48.306 61.831 1.00 0.00 90 PHE E C 1 ATOM O O PHE F 6 26 -9.230 47.089 61.998 1.00 0.00 90 PHE E O 1 ATOM C CB PHE F 6 26 -10.388 49.771 63.404 1.00 0.00 90 PHE E CB 1 ATOM C CG PHE F 6 26 -11.391 48.730 63.803 1.00 0.00 90 PHE E CG 1 ATOM C CD1 PHE F 6 26 -11.106 47.450 64.221 1.00 0.00 90 PHE E CD1 1 ATOM C CD2 PHE F 6 26 -12.689 49.135 63.932 1.00 0.00 90 PHE E CD2 1 ATOM C CE1 PHE F 6 26 -12.110 46.566 64.518 1.00 0.00 90 PHE E CE1 1 ATOM C CE2 PHE F 6 26 -13.601 48.364 64.603 1.00 0.00 90 PHE E CE2 1 ATOM C CZ PHE F 6 26 -13.375 47.021 64.819 1.00 0.00 90 PHE E CZ 1 ATOM N N LEU F 6 27 -9.232 48.856 60.613 1.00 0.00 91 LEU E N 1 ATOM C CA LEU F 6 27 -9.469 48.020 59.484 1.00 0.00 91 LEU E CA 1 ATOM C C LEU F 6 27 -8.213 47.336 59.107 1.00 0.00 91 LEU E C 1 ATOM O O LEU F 6 27 -8.297 46.252 58.545 1.00 0.00 91 LEU E O 1 ATOM C CB LEU F 6 27 -9.881 48.733 58.215 1.00 0.00 91 LEU E CB 1 ATOM C CG LEU F 6 27 -11.209 49.473 58.319 1.00 0.00 91 LEU E CG 1 ATOM C CD1 LEU F 6 27 -11.270 50.500 57.195 1.00 0.00 91 LEU E CD1 1 ATOM C CD2 LEU F 6 27 -12.451 48.565 58.395 1.00 0.00 91 LEU E CD2 1 ATOM N N ILE F 6 28 -7.032 47.935 59.374 1.00 0.00 92 ILE E N 1 ATOM C CA ILE F 6 28 -5.780 47.261 59.181 1.00 0.00 92 ILE E CA 1 ATOM C C ILE F 6 28 -5.801 46.039 60.034 1.00 0.00 92 ILE E C 1 ATOM O O ILE F 6 28 -5.458 44.965 59.554 1.00 0.00 92 ILE E O 1 ATOM C CB ILE F 6 28 -4.548 48.104 59.448 1.00 0.00 92 ILE E CB 1 ATOM C CG1 ILE F 6 28 -4.519 49.355 58.540 1.00 0.00 92 ILE E CG1 1 ATOM C CG2 ILE F 6 28 -3.277 47.248 59.278 1.00 0.00 92 ILE E CG2 1 ATOM C CD1 ILE F 6 28 -4.315 49.087 57.048 1.00 0.00 92 ILE E CD1 1 ATOM N N LYS F 6 29 -6.257 46.143 61.300 1.00 0.00 93 LYS E N 1 ATOM C CA LYS F 6 29 -6.336 44.998 62.167 1.00 0.00 93 LYS E CA 1 ATOM C C LYS F 6 29 -7.276 43.947 61.640 1.00 0.00 93 LYS E C 1 ATOM O O LYS F 6 29 -7.154 42.763 61.954 1.00 0.00 93 LYS E O 1 ATOM C CB LYS F 6 29 -6.833 45.308 63.583 1.00 0.00 93 LYS E CB 1 ATOM C CG LYS F 6 29 -6.552 44.140 64.548 1.00 0.00 93 LYS E CG 1 ATOM C CD LYS F 6 29 -6.834 44.363 66.026 1.00 0.00 93 LYS E CD 1 ATOM C CE LYS F 6 29 -8.319 44.376 66.383 1.00 0.00 93 LYS E CE 1 ATOM N NZ LYS F 6 29 -8.962 45.634 65.969 1.00 0.00 93 LYS E NZ 1 ATOM N N LYS F 6 30 -8.229 44.356 60.806 1.00 0.00 94 LYS E N 1 ATOM C CA LYS F 6 30 -9.220 43.435 60.367 1.00 0.00 94 LYS E CA 1 ATOM C C LYS F 6 30 -8.496 42.742 59.269 1.00 0.00 94 LYS E C 1 ATOM O O LYS F 6 30 -8.385 41.524 59.291 1.00 0.00 94 LYS E O 1 ATOM C CB LYS F 6 30 -10.496 44.113 59.862 1.00 0.00 94 LYS E CB 1 ATOM C CG LYS F 6 30 -11.528 43.159 59.260 1.00 0.00 94 LYS E CG 1 ATOM C CD LYS F 6 30 -12.825 43.845 58.821 1.00 0.00 94 LYS E CD 1 ATOM C CE LYS F 6 30 -13.818 44.138 59.959 1.00 0.00 94 LYS E CE 1 ATOM N NZ LYS F 6 30 -13.419 45.315 60.777 1.00 0.00 94 LYS E NZ 1 ATOM N N ALA F 6 31 -7.936 43.521 58.324 1.00 0.00 95 ALA E N 1 ATOM C CA ALA F 6 31 -7.274 43.028 57.156 1.00 0.00 95 ALA E CA 1 ATOM C C ALA F 6 31 -6.228 42.046 57.545 1.00 0.00 95 ALA E C 1 ATOM O O ALA F 6 31 -6.185 40.977 56.955 1.00 0.00 95 ALA E O 1 ATOM C CB ALA F 6 31 -6.583 44.112 56.309 1.00 0.00 95 ALA E CB 1 ATOM N N VAL F 6 32 -5.375 42.358 58.545 1.00 0.00 96 VAL E N 1 ATOM C CA VAL F 6 32 -4.252 41.536 58.914 1.00 0.00 96 VAL E CA 1 ATOM C C VAL F 6 32 -4.729 40.181 59.340 1.00 0.00 96 VAL E C 1 ATOM O O VAL F 6 32 -4.108 39.177 58.998 1.00 0.00 96 VAL E O 1 ATOM C CB VAL F 6 32 -3.312 42.171 59.936 1.00 0.00 96 VAL E CB 1 ATOM C CG1 VAL F 6 32 -4.016 42.464 61.260 1.00 0.00 96 VAL E CG1 1 ATOM C CG2 VAL F 6 32 -2.053 41.315 60.158 1.00 0.00 96 VAL E CG2 1 ATOM N N ALA F 6 33 -5.867 40.101 60.047 1.00 0.00 97 ALA E N 1 ATOM C CA ALA F 6 33 -6.193 38.864 60.691 1.00 0.00 97 ALA E CA 1 ATOM C C ALA F 6 33 -6.923 38.044 59.680 1.00 0.00 97 ALA E C 1 ATOM O O ALA F 6 33 -6.958 36.821 59.801 1.00 0.00 97 ALA E O 1 ATOM C CB ALA F 6 33 -7.106 38.985 61.919 1.00 0.00 97 ALA E CB 1 ATOM N N ILE F 6 34 -7.516 38.712 58.671 1.00 0.00 98 ILE E N 1 ATOM C CA ILE F 6 34 -8.291 38.085 57.648 1.00 0.00 98 ILE E CA 1 ATOM C C ILE F 6 34 -7.276 37.507 56.712 1.00 0.00 98 ILE E C 1 ATOM O O ILE F 6 34 -7.421 36.369 56.293 1.00 0.00 98 ILE E O 1 ATOM C CB ILE F 6 34 -9.247 39.045 56.961 1.00 0.00 98 ILE E CB 1 ATOM C CG1 ILE F 6 34 -10.352 39.518 57.938 1.00 0.00 98 ILE E CG1 1 ATOM C CG2 ILE F 6 34 -9.857 38.422 55.694 1.00 0.00 98 ILE E CG2 1 ATOM C CD1 ILE F 6 34 -11.412 38.480 58.308 1.00 0.00 98 ILE E CD1 1 ATOM N N ARG F 6 35 -6.203 38.247 56.380 1.00 0.00 99 ARG E N 1 ATOM C CA ARG F 6 35 -5.163 37.760 55.516 1.00 0.00 99 ARG E CA 1 ATOM C C ARG F 6 35 -4.560 36.526 56.072 1.00 0.00 99 ARG E C 1 ATOM O O ARG F 6 35 -4.318 35.585 55.327 1.00 0.00 99 ARG E O 1 ATOM C CB ARG F 6 35 -4.019 38.760 55.314 1.00 0.00 99 ARG E CB 1 ATOM C CG ARG F 6 35 -4.430 39.884 54.365 1.00 0.00 99 ARG E CG 1 ATOM C CD ARG F 6 35 -3.378 40.976 54.184 1.00 0.00 99 ARG E CD 1 ATOM N NE ARG F 6 35 -3.114 41.666 55.488 1.00 0.00 99 ARG E NE 1 ATOM C CZ ARG F 6 35 -1.974 42.435 55.630 1.00 0.00 99 ARG E CZ 1 ATOM N NH1 ARG F 6 35 -1.169 42.612 54.518 1.00 0.00 99 ARG E NH1 1 ATOM N NH2 ARG F 6 35 -1.598 42.957 56.849 1.00 0.00 99 ARG E NH2 1 ATOM N N LYS F 6 36 -4.309 36.498 57.393 1.00 0.00 100 LYS E N 1 ATOM C CA LYS F 6 36 -3.752 35.344 58.028 1.00 0.00 100 LYS E CA 1 ATOM C C LYS F 6 36 -4.725 34.202 57.971 1.00 0.00 100 LYS E C 1 ATOM O O LYS F 6 36 -4.318 33.046 57.885 1.00 0.00 100 LYS E O 1 ATOM C CB LYS F 6 36 -3.392 35.643 59.495 1.00 0.00 100 LYS E CB 1 ATOM C CG LYS F 6 36 -2.475 34.604 60.167 1.00 0.00 100 LYS E CG 1 ATOM C CD LYS F 6 36 -3.142 33.421 60.898 1.00 0.00 100 LYS E CD 1 ATOM C CE LYS F 6 36 -3.693 33.726 62.295 1.00 0.00 100 LYS E CE 1 ATOM N NZ LYS F 6 36 -4.915 34.564 62.234 1.00 0.00 100 LYS E NZ 1 ATOM N N HIS F 6 37 -6.032 34.499 57.988 1.00 0.00 101 HIS E N 1 ATOM C CA HIS F 6 37 -7.033 33.467 58.029 1.00 0.00 101 HIS E CA 1 ATOM C C HIS F 6 37 -6.957 32.836 56.671 1.00 0.00 101 HIS E C 1 ATOM O O HIS F 6 37 -6.949 31.614 56.547 1.00 0.00 101 HIS E O 1 ATOM C CB HIS F 6 37 -8.465 33.994 58.261 1.00 0.00 101 HIS E CB 1 ATOM C CG HIS F 6 37 -9.546 32.954 58.249 1.00 0.00 101 HIS E CG 1 ATOM N ND1 HIS F 6 37 -10.847 33.393 58.079 1.00 0.00 101 HIS E ND1 1 ATOM C CD2 HIS F 6 37 -9.518 31.600 58.422 1.00 0.00 101 HIS E CD2 1 ATOM C CE1 HIS F 6 37 -11.582 32.298 58.123 1.00 0.00 101 HIS E CE1 1 ATOM N NE2 HIS F 6 37 -10.836 31.200 58.389 1.00 0.00 101 HIS E NE2 1 ATOM N N LEU F 6 38 -6.840 33.677 55.621 1.00 0.00 102 LEU E N 1 ATOM C CA LEU F 6 38 -6.856 33.271 54.246 1.00 0.00 102 LEU E CA 1 ATOM C C LEU F 6 38 -5.499 32.802 53.782 1.00 0.00 102 LEU E C 1 ATOM O O LEU F 6 38 -5.357 32.371 52.636 1.00 0.00 102 LEU E O 1 ATOM C CB LEU F 6 38 -7.289 34.413 53.298 1.00 0.00 102 LEU E CB 1 ATOM C CG LEU F 6 38 -8.816 34.570 53.087 1.00 0.00 102 LEU E CG 1 ATOM C CD1 LEU F 6 38 -9.507 33.308 52.555 1.00 0.00 102 LEU E CD1 1 ATOM C CD2 LEU F 6 38 -9.566 35.118 54.308 1.00 0.00 102 LEU E CD2 1 ATOM N N GLU F 6 39 -4.484 32.792 54.670 1.00 0.00 103 GLU E N 1 ATOM C CA GLU F 6 39 -3.206 32.178 54.391 1.00 0.00 103 GLU E CA 1 ATOM C C GLU F 6 39 -3.445 30.696 54.433 1.00 0.00 103 GLU E C 1 ATOM O O GLU F 6 39 -2.846 29.915 53.696 1.00 0.00 103 GLU E O 1 ATOM C CB GLU F 6 39 -2.129 32.554 55.437 1.00 0.00 103 GLU E CB 1 ATOM C CG GLU F 6 39 -0.672 32.248 55.055 1.00 0.00 103 GLU E CG 1 ATOM C CD GLU F 6 39 -0.421 30.761 55.266 1.00 0.00 103 GLU E CD 1 ATOM O OE1 GLU F 6 39 -0.850 30.233 56.328 1.00 0.00 103 GLU E OE1 1 ATOM O OE2 GLU F 6 39 0.138 30.107 54.346 1.00 0.00 103 GLU E OE2 1 ATOM N N ARG F 6 40 -4.414 30.293 55.259 1.00 0.00 104 ARG E N 1 ATOM C CA ARG F 6 40 -4.836 28.928 55.288 1.00 0.00 104 ARG E CA 1 ATOM C C ARG F 6 40 -6.080 29.060 54.496 1.00 0.00 104 ARG E C 1 ATOM O O ARG F 6 40 -6.298 30.113 53.922 1.00 0.00 104 ARG E O 1 ATOM C CB ARG F 6 40 -5.111 28.379 56.696 1.00 0.00 104 ARG E CB 1 ATOM C CG ARG F 6 40 -3.877 28.375 57.611 1.00 0.00 104 ARG E CG 1 ATOM C CD ARG F 6 40 -2.928 27.181 57.411 1.00 0.00 104 ARG E CD 1 ATOM N NE ARG F 6 40 -2.205 27.367 56.118 1.00 0.00 104 ARG E NE 1 ATOM C CZ ARG F 6 40 -2.273 26.503 55.041 1.00 0.00 104 ARG E CZ 1 ATOM N NH1 ARG F 6 40 -3.233 25.538 54.897 1.00 0.00 104 ARG E NH1 1 ATOM N NH2 ARG F 6 40 -1.515 26.883 53.932 1.00 0.00 104 ARG E NH2 1 ATOM N N ASN F 6 41 -6.943 28.034 54.474 1.00 0.00 105 ASN E N 1 ATOM C CA ASN F 6 41 -8.285 28.254 53.972 1.00 0.00 105 ASN E CA 1 ATOM C C ASN F 6 41 -8.299 28.953 52.628 1.00 0.00 105 ASN E C 1 ATOM O O ASN F 6 41 -8.954 29.980 52.457 1.00 0.00 105 ASN E O 1 ATOM C CB ASN F 6 41 -9.023 29.130 55.006 1.00 0.00 105 ASN E CB 1 ATOM C CG ASN F 6 41 -10.504 29.233 54.764 1.00 0.00 105 ASN E CG 1 ATOM O OD1 ASN F 6 41 -11.162 28.257 54.397 1.00 0.00 105 ASN E OD1 1 ATOM N ND2 ASN F 6 41 -11.006 30.472 55.012 1.00 0.00 105 ASN E ND2 1 ATOM N N ARG F 6 42 -7.496 28.458 51.647 1.00 0.00 106 ARG E N 1 ATOM C CA ARG F 6 42 -7.309 29.141 50.395 1.00 0.00 106 ARG E CA 1 ATOM C C ARG F 6 42 -8.520 29.032 49.509 1.00 0.00 106 ARG E C 1 ATOM O O ARG F 6 42 -8.508 29.504 48.373 1.00 0.00 106 ARG E O 1 ATOM C CB ARG F 6 42 -6.082 28.614 49.594 1.00 0.00 106 ARG E CB 1 ATOM C CG ARG F 6 42 -4.710 29.125 50.084 1.00 0.00 106 ARG E CG 1 ATOM C CD ARG F 6 42 -4.065 28.439 51.310 1.00 0.00 106 ARG E CD 1 ATOM N NE ARG F 6 42 -3.629 27.025 51.028 1.00 0.00 106 ARG E NE 1 ATOM C CZ ARG F 6 42 -4.429 25.921 51.244 1.00 0.00 106 ARG E CZ 1 ATOM N NH1 ARG F 6 42 -5.588 26.028 51.989 1.00 0.00 106 ARG E NH1 1 ATOM N NH2 ARG F 6 42 -4.059 24.692 50.740 1.00 0.00 106 ARG E NH2 1 ATOM N N LYS F 6 43 -9.623 28.476 50.021 1.00 0.00 107 LYS E N 1 ATOM C CA LYS F 6 43 -10.652 27.936 49.188 1.00 0.00 107 LYS E CA 1 ATOM C C LYS F 6 43 -11.874 28.724 49.554 1.00 0.00 107 LYS E C 1 ATOM O O LYS F 6 43 -12.976 28.395 49.124 1.00 0.00 107 LYS E O 1 ATOM C CB LYS F 6 43 -10.949 26.427 49.359 1.00 0.00 107 LYS E CB 1 ATOM C CG LYS F 6 43 -11.318 25.951 50.773 1.00 0.00 107 LYS E CG 1 ATOM C CD LYS F 6 43 -10.150 25.545 51.672 1.00 0.00 107 LYS E CD 1 ATOM C CE LYS F 6 43 -10.666 25.032 53.023 1.00 0.00 107 LYS E CE 1 ATOM N NZ LYS F 6 43 -9.571 24.674 53.954 1.00 0.00 107 LYS E NZ 1 ATOM N N ASP F 6 44 -11.699 29.802 50.333 1.00 0.00 108 ASP E N 1 ATOM C CA ASP F 6 44 -12.799 30.483 50.939 1.00 0.00 108 ASP E CA 1 ATOM C C ASP F 6 44 -12.724 31.712 50.144 1.00 0.00 108 ASP E C 1 ATOM O O ASP F 6 44 -11.848 32.559 50.326 1.00 0.00 108 ASP E O 1 ATOM C CB ASP F 6 44 -12.579 30.752 52.411 1.00 0.00 108 ASP E CB 1 ATOM C CG ASP F 6 44 -13.685 31.530 53.101 1.00 0.00 108 ASP E CG 1 ATOM O OD1 ASP F 6 44 -14.424 32.317 52.464 1.00 0.00 108 ASP E OD1 1 ATOM O OD2 ASP F 6 44 -13.720 31.411 54.352 1.00 0.00 108 ASP E OD2 1 ATOM N N LYS F 6 45 -13.634 31.777 49.178 1.00 0.00 109 LYS E N 1 ATOM C CA LYS F 6 45 -13.486 32.672 48.080 1.00 0.00 109 LYS E CA 1 ATOM C C LYS F 6 45 -14.335 33.793 48.542 1.00 0.00 109 LYS E C 1 ATOM O O LYS F 6 45 -14.154 34.923 48.106 1.00 0.00 109 LYS E O 1 ATOM C CB LYS F 6 45 -14.013 32.215 46.697 1.00 0.00 109 LYS E CB 1 ATOM C CG LYS F 6 45 -15.450 31.637 46.623 1.00 0.00 109 LYS E CG 1 ATOM C CD LYS F 6 45 -15.754 30.268 47.270 1.00 0.00 109 LYS E CD 1 ATOM C CE LYS F 6 45 -15.345 29.045 46.441 1.00 0.00 109 LYS E CE 1 ATOM N NZ LYS F 6 45 -13.876 28.915 46.356 1.00 0.00 109 LYS E NZ 1 ATOM N N ASP F 6 46 -15.264 33.501 49.466 1.00 0.00 110 ASP E N 1 ATOM C CA ASP F 6 46 -16.414 34.311 49.620 1.00 0.00 110 ASP E CA 1 ATOM C C ASP F 6 46 -15.851 35.303 50.568 1.00 0.00 110 ASP E C 1 ATOM O O ASP F 6 46 -15.928 36.497 50.297 1.00 0.00 110 ASP E O 1 ATOM C CB ASP F 6 46 -17.699 33.650 50.163 1.00 0.00 110 ASP E CB 1 ATOM C CG ASP F 6 46 -17.411 32.678 51.290 1.00 0.00 110 ASP E CG 1 ATOM O OD1 ASP F 6 46 -16.843 31.589 51.001 1.00 0.00 110 ASP E OD1 1 ATOM O OD2 ASP F 6 46 -17.759 33.031 52.447 1.00 0.00 110 ASP E OD2 1 ATOM N N SER F 6 47 -15.198 34.871 51.667 1.00 0.00 111 SER E N 1 ATOM C CA SER F 6 47 -14.644 35.802 52.599 1.00 0.00 111 SER E CA 1 ATOM C C SER F 6 47 -13.452 36.501 52.015 1.00 0.00 111 SER E C 1 ATOM O O SER F 6 47 -13.104 37.594 52.457 1.00 0.00 111 SER E O 1 ATOM C CB SER F 6 47 -14.282 35.191 53.962 1.00 0.00 111 SER E CB 1 ATOM O OG SER F 6 47 -13.123 34.383 53.856 1.00 0.00 111 SER E OG 1 ATOM N N LYS F 6 48 -12.800 35.916 50.987 1.00 0.00 112 LYS E N 1 ATOM C CA LYS F 6 48 -11.736 36.591 50.299 1.00 0.00 112 LYS E CA 1 ATOM C C LYS F 6 48 -12.269 37.803 49.613 1.00 0.00 112 LYS E C 1 ATOM O O LYS F 6 48 -11.579 38.816 49.548 1.00 0.00 112 LYS E O 1 ATOM C CB LYS F 6 48 -11.044 35.725 49.243 1.00 0.00 112 LYS E CB 1 ATOM C CG LYS F 6 48 -9.769 36.331 48.640 1.00 0.00 112 LYS E CG 1 ATOM C CD LYS F 6 48 -9.068 35.438 47.611 1.00 0.00 112 LYS E CD 1 ATOM C CE LYS F 6 48 -8.173 34.347 48.220 1.00 0.00 112 LYS E CE 1 ATOM N NZ LYS F 6 48 -8.963 33.227 48.797 1.00 0.00 112 LYS E NZ 1 ATOM N N PHE F 6 49 -13.513 37.749 49.098 1.00 0.00 113 PHE E N 1 ATOM C CA PHE F 6 49 -14.141 38.889 48.482 1.00 0.00 113 PHE E CA 1 ATOM C C PHE F 6 49 -14.298 39.979 49.493 1.00 0.00 113 PHE E C 1 ATOM O O PHE F 6 49 -14.227 41.157 49.154 1.00 0.00 113 PHE E O 1 ATOM C CB PHE F 6 49 -15.536 38.608 47.851 1.00 0.00 113 PHE E CB 1 ATOM C CG PHE F 6 49 -15.489 37.475 46.853 1.00 0.00 113 PHE E CG 1 ATOM C CD1 PHE F 6 49 -14.378 37.309 46.047 1.00 0.00 113 PHE E CD1 1 ATOM C CD2 PHE F 6 49 -16.639 36.782 46.490 1.00 0.00 113 PHE E CD2 1 ATOM C CE1 PHE F 6 49 -14.311 36.372 45.050 1.00 0.00 113 PHE E CE1 1 ATOM C CE2 PHE F 6 49 -16.611 35.948 45.389 1.00 0.00 113 PHE E CE2 1 ATOM C CZ PHE F 6 49 -15.433 35.646 44.755 1.00 0.00 113 PHE E CZ 1 ATOM N N ARG F 6 50 -14.438 39.617 50.776 1.00 0.00 114 ARG E N 1 ATOM C CA ARG F 6 50 -14.679 40.608 51.788 1.00 0.00 114 ARG E CA 1 ATOM C C ARG F 6 50 -13.354 41.256 52.072 1.00 0.00 114 ARG E C 1 ATOM O O ARG F 6 50 -13.319 42.380 52.565 1.00 0.00 114 ARG E O 1 ATOM C CB ARG F 6 50 -15.202 40.060 53.136 1.00 0.00 114 ARG E CB 1 ATOM C CG ARG F 6 50 -16.720 39.834 53.228 1.00 0.00 114 ARG E CG 1 ATOM C CD ARG F 6 50 -17.287 38.870 52.177 1.00 0.00 114 ARG E CD 1 ATOM N NE ARG F 6 50 -18.696 38.490 52.514 1.00 0.00 114 ARG E NE 1 ATOM C CZ ARG F 6 50 -19.384 37.664 51.647 1.00 0.00 114 ARG E CZ 1 ATOM N NH1 ARG F 6 50 -18.697 37.129 50.570 1.00 0.00 114 ARG E NH1 1 ATOM N NH2 ARG F 6 50 -20.742 37.470 51.741 1.00 0.00 114 ARG E NH2 1 ATOM N N LEU F 6 51 -12.238 40.574 51.743 1.00 0.00 115 LEU E N 1 ATOM C CA LEU F 6 51 -10.928 41.081 52.032 1.00 0.00 115 LEU E CA 1 ATOM C C LEU F 6 51 -10.715 42.141 51.011 1.00 0.00 115 LEU E C 1 ATOM O O LEU F 6 51 -10.248 43.222 51.346 1.00 0.00 115 LEU E O 1 ATOM C CB LEU F 6 51 -9.772 40.062 51.902 1.00 0.00 115 LEU E CB 1 ATOM C CG LEU F 6 51 -8.374 40.469 52.459 1.00 0.00 115 LEU E CG 1 ATOM C CD1 LEU F 6 51 -7.468 39.227 52.455 1.00 0.00 115 LEU E CD1 1 ATOM C CD2 LEU F 6 51 -7.667 41.642 51.734 1.00 0.00 115 LEU E CD2 1 ATOM N N ILE F 6 52 -11.046 41.853 49.735 1.00 0.00 116 ILE E N 1 ATOM C CA ILE F 6 52 -10.800 42.736 48.630 1.00 0.00 116 ILE E CA 1 ATOM C C ILE F 6 52 -11.467 44.045 48.947 1.00 0.00 116 ILE E C 1 ATOM O O ILE F 6 52 -10.892 45.115 48.747 1.00 0.00 116 ILE E O 1 ATOM C CB ILE F 6 52 -11.309 42.138 47.332 1.00 0.00 116 ILE E CB 1 ATOM C CG1 ILE F 6 52 -10.509 40.852 47.007 1.00 0.00 116 ILE E CG1 1 ATOM C CG2 ILE F 6 52 -11.264 43.168 46.184 1.00 0.00 116 ILE E CG2 1 ATOM C CD1 ILE F 6 52 -11.144 40.008 45.903 1.00 0.00 116 ILE E CD1 1 ATOM N N LEU F 6 53 -12.687 43.986 49.501 1.00 0.00 117 LEU E N 1 ATOM C CA LEU F 6 53 -13.448 45.166 49.755 1.00 0.00 117 LEU E CA 1 ATOM C C LEU F 6 53 -12.969 45.876 50.993 1.00 0.00 117 LEU E C 1 ATOM O O LEU F 6 53 -13.244 47.068 51.140 1.00 0.00 117 LEU E O 1 ATOM C CB LEU F 6 53 -14.943 44.851 49.917 1.00 0.00 117 LEU E CB 1 ATOM C CG LEU F 6 53 -15.584 44.238 48.643 1.00 0.00 117 LEU E CG 1 ATOM C CD1 LEU F 6 53 -16.955 43.608 48.949 1.00 0.00 117 LEU E CD1 1 ATOM C CD2 LEU F 6 53 -15.652 45.230 47.465 1.00 0.00 117 LEU E CD2 1 ATOM N N VAL F 6 54 -12.221 45.192 51.891 1.00 0.00 118 VAL E N 1 ATOM C CA VAL F 6 54 -11.734 45.838 53.083 1.00 0.00 118 VAL E CA 1 ATOM C C VAL F 6 54 -10.620 46.707 52.587 1.00 0.00 118 VAL E C 1 ATOM O O VAL F 6 54 -10.537 47.871 52.970 1.00 0.00 118 VAL E O 1 ATOM C CB VAL F 6 54 -11.357 44.961 54.293 1.00 0.00 118 VAL E CB 1 ATOM C CG1 VAL F 6 54 -10.064 44.115 54.189 1.00 0.00 118 VAL E CG1 1 ATOM C CG2 VAL F 6 54 -11.263 45.859 55.540 1.00 0.00 118 VAL E CG2 1 ATOM N N GLU F 6 55 -9.777 46.164 51.684 1.00 0.00 119 GLU E N 1 ATOM C CA GLU F 6 55 -8.554 46.774 51.264 1.00 0.00 119 GLU E CA 1 ATOM C C GLU F 6 55 -8.931 47.984 50.483 1.00 0.00 119 GLU E C 1 ATOM O O GLU F 6 55 -8.351 49.056 50.646 1.00 0.00 119 GLU E O 1 ATOM C CB GLU F 6 55 -7.717 45.821 50.382 1.00 0.00 119 GLU E CB 1 ATOM C CG GLU F 6 55 -6.335 46.335 49.971 1.00 0.00 119 GLU E CG 1 ATOM C CD GLU F 6 55 -5.533 46.594 51.234 1.00 0.00 119 GLU E CD 1 ATOM O OE1 GLU F 6 55 -5.413 45.659 52.072 1.00 0.00 119 GLU E OE1 1 ATOM O OE2 GLU F 6 55 -5.043 47.743 51.388 1.00 0.00 119 GLU E OE2 1 ATOM N N SER F 6 56 -9.953 47.841 49.621 1.00 0.00 120 SER E N 1 ATOM C CA SER F 6 56 -10.491 48.943 48.904 1.00 0.00 120 SER E CA 1 ATOM C C SER F 6 56 -10.913 50.062 49.803 1.00 0.00 120 SER E C 1 ATOM O O SER F 6 56 -10.597 51.208 49.495 1.00 0.00 120 SER E O 1 ATOM C CB SER F 6 56 -11.672 48.520 48.028 1.00 0.00 120 SER E CB 1 ATOM O OG SER F 6 56 -11.221 47.534 47.111 1.00 0.00 120 SER E OG 1 ATOM N N ARG F 6 57 -11.604 49.778 50.924 1.00 0.00 121 ARG E N 1 ATOM C CA ARG F 6 57 -12.233 50.823 51.690 1.00 0.00 121 ARG E CA 1 ATOM C C ARG F 6 57 -11.132 51.578 52.363 1.00 0.00 121 ARG E C 1 ATOM O O ARG F 6 57 -11.208 52.798 52.483 1.00 0.00 121 ARG E O 1 ATOM C CB ARG F 6 57 -13.209 50.326 52.783 1.00 0.00 121 ARG E CB 1 ATOM C CG ARG F 6 57 -13.881 51.447 53.595 1.00 0.00 121 ARG E CG 1 ATOM C CD ARG F 6 57 -14.992 50.946 54.533 1.00 0.00 121 ARG E CD 1 ATOM N NE ARG F 6 57 -15.602 52.106 55.272 1.00 0.00 121 ARG E NE 1 ATOM C CZ ARG F 6 57 -15.111 52.539 56.493 1.00 0.00 121 ARG E CZ 1 ATOM N NH1 ARG F 6 57 -13.970 51.984 57.001 1.00 0.00 121 ARG E NH1 1 ATOM N NH2 ARG F 6 57 -15.715 53.562 57.197 1.00 0.00 121 ARG E NH2 1 ATOM N N ILE F 6 58 -10.081 50.849 52.788 1.00 0.00 122 ILE E N 1 ATOM C CA ILE F 6 58 -8.933 51.359 53.478 1.00 0.00 122 ILE E CA 1 ATOM C C ILE F 6 58 -8.337 52.405 52.599 1.00 0.00 122 ILE E C 1 ATOM O O ILE F 6 58 -8.105 53.525 53.053 1.00 0.00 122 ILE E O 1 ATOM C CB ILE F 6 58 -7.963 50.234 53.778 1.00 0.00 122 ILE E CB 1 ATOM C CG1 ILE F 6 58 -8.486 49.412 54.968 1.00 0.00 122 ILE E CG1 1 ATOM C CG2 ILE F 6 58 -6.489 50.655 53.953 1.00 0.00 122 ILE E CG2 1 ATOM C CD1 ILE F 6 58 -7.775 48.071 55.133 1.00 0.00 122 ILE E CD1 1 ATOM N N HIS F 6 59 -8.086 52.072 51.320 1.00 0.00 123 HIS E N 1 ATOM C CA HIS F 6 59 -7.523 53.014 50.403 1.00 0.00 123 HIS E CA 1 ATOM C C HIS F 6 59 -8.356 54.237 50.270 1.00 0.00 123 HIS E C 1 ATOM O O HIS F 6 59 -7.794 55.313 50.114 1.00 0.00 123 HIS E O 1 ATOM C CB HIS F 6 59 -7.342 52.469 48.988 1.00 0.00 123 HIS E CB 1 ATOM C CG HIS F 6 59 -6.045 51.748 48.817 1.00 0.00 123 HIS E CG 1 ATOM N ND1 HIS F 6 59 -6.001 50.752 47.869 1.00 0.00 123 HIS E ND1 1 ATOM C CD2 HIS F 6 59 -4.875 51.796 49.519 1.00 0.00 123 HIS E CD2 1 ATOM C CE1 HIS F 6 59 -4.827 50.174 48.050 1.00 0.00 123 HIS E CE1 1 ATOM N NE2 HIS F 6 59 -4.057 50.844 48.951 1.00 0.00 123 HIS E NE2 1 ATOM N N ARG F 6 60 -9.689 54.138 50.362 1.00 0.00 124 ARG E N 1 ATOM C CA ARG F 6 60 -10.505 55.261 49.991 1.00 0.00 124 ARG E CA 1 ATOM C C ARG F 6 60 -10.461 56.197 51.157 1.00 0.00 124 ARG E C 1 ATOM O O ARG F 6 60 -10.512 57.409 50.972 1.00 0.00 124 ARG E O 1 ATOM C CB ARG F 6 60 -11.979 54.940 49.672 1.00 0.00 124 ARG E CB 1 ATOM C CG ARG F 6 60 -12.240 54.690 48.177 1.00 0.00 124 ARG E CG 1 ATOM C CD ARG F 6 60 -11.647 53.361 47.697 1.00 0.00 124 ARG E CD 1 ATOM N NE ARG F 6 60 -11.955 53.083 46.261 1.00 0.00 124 ARG E NE 1 ATOM C CZ ARG F 6 60 -11.289 52.065 45.604 1.00 0.00 124 ARG E CZ 1 ATOM N NH1 ARG F 6 60 -10.295 51.371 46.281 1.00 0.00 124 ARG E NH1 1 ATOM N NH2 ARG F 6 60 -11.534 51.799 44.276 1.00 0.00 124 ARG E NH2 1 ATOM N N LEU F 6 61 -10.333 55.657 52.384 1.00 0.00 125 LEU E N 1 ATOM C CA LEU F 6 61 -10.183 56.457 53.562 1.00 0.00 125 LEU E CA 1 ATOM C C LEU F 6 61 -8.880 57.167 53.552 1.00 0.00 125 LEU E C 1 ATOM O O LEU F 6 61 -8.807 58.309 53.997 1.00 0.00 125 LEU E O 1 ATOM C CB LEU F 6 61 -10.139 55.643 54.855 1.00 0.00 125 LEU E CB 1 ATOM C CG LEU F 6 61 -11.438 54.902 55.191 1.00 0.00 125 LEU E CG 1 ATOM C CD1 LEU F 6 61 -11.121 53.795 56.197 1.00 0.00 125 LEU E CD1 1 ATOM C CD2 LEU F 6 61 -12.557 55.839 55.680 1.00 0.00 125 LEU E CD2 1 ATOM N N ALA F 6 62 -7.810 56.487 53.098 1.00 0.00 126 ALA E N 1 ATOM C CA ALA F 6 62 -6.499 57.055 53.081 1.00 0.00 126 ALA E CA 1 ATOM C C ALA F 6 62 -6.492 58.183 52.123 1.00 0.00 126 ALA E C 1 ATOM O O ALA F 6 62 -5.998 59.253 52.459 1.00 0.00 126 ALA E O 1 ATOM C CB ALA F 6 62 -5.397 56.081 52.637 1.00 0.00 126 ALA E CB 1 ATOM N N ARG F 6 63 -7.047 57.968 50.917 1.00 0.00 127 ARG E N 1 ATOM C CA ARG F 6 63 -7.054 58.952 49.875 1.00 0.00 127 ARG E CA 1 ATOM C C ARG F 6 63 -7.856 60.123 50.319 1.00 0.00 127 ARG E C 1 ATOM O O ARG F 6 63 -7.510 61.247 49.963 1.00 0.00 127 ARG E O 1 ATOM C CB ARG F 6 63 -7.731 58.486 48.570 1.00 0.00 127 ARG E CB 1 ATOM C CG ARG F 6 63 -7.046 57.335 47.823 1.00 0.00 127 ARG E CG 1 ATOM C CD ARG F 6 63 -5.834 57.704 46.950 1.00 0.00 127 ARG E CD 1 ATOM N NE ARG F 6 63 -4.613 57.969 47.792 1.00 0.00 127 ARG E NE 1 ATOM C CZ ARG F 6 63 -3.859 56.945 48.341 1.00 0.00 127 ARG E CZ 1 ATOM N NH1 ARG F 6 63 -4.336 55.640 48.345 1.00 0.00 127 ARG E NH1 1 ATOM N NH2 ARG F 6 63 -2.701 57.231 49.019 1.00 0.00 127 ARG E NH2 1 ATOM N N TYR F 6 64 -8.945 59.861 51.076 1.00 0.00 128 TYR E N 1 ATOM C CA TYR F 6 64 -9.815 60.865 51.609 1.00 0.00 128 TYR E CA 1 ATOM C C TYR F 6 64 -8.965 61.710 52.469 1.00 0.00 128 TYR E C 1 ATOM O O TYR F 6 64 -8.940 62.920 52.274 1.00 0.00 128 TYR E O 1 ATOM C CB TYR F 6 64 -11.019 60.329 52.433 1.00 0.00 128 TYR E CB 1 ATOM C CG TYR F 6 64 -11.759 61.473 53.050 1.00 0.00 128 TYR E CG 1 ATOM C CD1 TYR F 6 64 -12.818 62.080 52.420 1.00 0.00 128 TYR E CD1 1 ATOM C CD2 TYR F 6 64 -11.521 61.825 54.356 1.00 0.00 128 TYR E CD2 1 ATOM C CE1 TYR F 6 64 -13.351 63.221 52.957 1.00 0.00 128 TYR E CE1 1 ATOM C CE2 TYR F 6 64 -12.336 62.711 55.011 1.00 0.00 128 TYR E CE2 1 ATOM C CZ TYR F 6 64 -13.145 63.551 54.274 1.00 0.00 128 TYR E CZ 1 ATOM O OH TYR F 6 64 -13.939 64.545 54.888 1.00 0.00 128 TYR E OH 1 ATOM N N TYR F 6 65 -8.254 61.082 53.425 1.00 0.00 129 TYR E N 1 ATOM C CA TYR F 6 65 -7.524 61.822 54.389 1.00 0.00 129 TYR E CA 1 ATOM C C TYR F 6 65 -6.507 62.611 53.664 1.00 0.00 129 TYR E C 1 ATOM O O TYR F 6 65 -6.457 63.797 53.930 1.00 0.00 129 TYR E O 1 ATOM C CB TYR F 6 65 -6.882 60.980 55.523 1.00 0.00 129 TYR E CB 1 ATOM C CG TYR F 6 65 -7.257 61.493 56.893 1.00 0.00 129 TYR E CG 1 ATOM C CD1 TYR F 6 65 -6.411 61.327 57.969 1.00 0.00 129 TYR E CD1 1 ATOM C CD2 TYR F 6 65 -8.487 62.054 57.181 1.00 0.00 129 TYR E CD2 1 ATOM C CE1 TYR F 6 65 -6.811 61.631 59.243 1.00 0.00 129 TYR E CE1 1 ATOM C CE2 TYR F 6 65 -8.707 62.680 58.375 1.00 0.00 129 TYR E CE2 1 ATOM C CZ TYR F 6 65 -7.949 62.358 59.474 1.00 0.00 129 TYR E CZ 1 ATOM O OH TYR F 6 65 -8.252 62.852 60.762 1.00 0.00 129 TYR E OH 1 ATOM N N LYS F 6 66 -5.731 62.025 52.713 1.00 0.00 130 LYS E N 1 ATOM C CA LYS F 6 66 -4.590 62.646 52.055 1.00 0.00 130 LYS E CA 1 ATOM C C LYS F 6 66 -5.008 63.908 51.395 1.00 0.00 130 LYS E C 1 ATOM O O LYS F 6 66 -4.200 64.819 51.213 1.00 0.00 130 LYS E O 1 ATOM C CB LYS F 6 66 -3.983 61.820 50.893 1.00 0.00 130 LYS E CB 1 ATOM C CG LYS F 6 66 -2.587 62.256 50.378 1.00 0.00 130 LYS E CG 1 ATOM C CD LYS F 6 66 -1.374 61.791 51.195 1.00 0.00 130 LYS E CD 1 ATOM C CE LYS F 6 66 -0.529 62.923 51.789 1.00 0.00 130 LYS E CE 1 ATOM N NZ LYS F 6 66 -1.013 63.268 53.139 1.00 0.00 130 LYS E NZ 1 ATOM N N ARG F 6 67 -6.289 63.961 51.037 1.00 0.00 131 ARG E N 1 ATOM C CA ARG F 6 67 -6.780 64.943 50.157 1.00 0.00 131 ARG E CA 1 ATOM C C ARG F 6 67 -7.187 66.005 51.110 1.00 0.00 131 ARG E C 1 ATOM O O ARG F 6 67 -6.776 67.149 50.943 1.00 0.00 131 ARG E O 1 ATOM C CB ARG F 6 67 -8.002 64.473 49.369 1.00 0.00 131 ARG E CB 1 ATOM C CG ARG F 6 67 -8.642 65.566 48.522 1.00 0.00 131 ARG E CG 1 ATOM C CD ARG F 6 67 -9.857 65.052 47.764 1.00 0.00 131 ARG E CD 1 ATOM N NE ARG F 6 67 -10.841 64.554 48.779 1.00 0.00 131 ARG E NE 1 ATOM C CZ ARG F 6 67 -11.287 63.249 48.781 1.00 0.00 131 ARG E CZ 1 ATOM N NH1 ARG F 6 67 -10.515 62.233 48.282 1.00 0.00 131 ARG E NH1 1 ATOM N NH2 ARG F 6 67 -12.456 62.958 49.470 1.00 0.00 131 ARG E NH2 1 ATOM N N THR F 6 68 -8.008 65.660 52.128 1.00 0.00 132 THR E N 1 ATOM C CA THR F 6 68 -8.730 66.676 52.808 1.00 0.00 132 THR E CA 1 ATOM C C THR F 6 68 -7.845 67.302 53.830 1.00 0.00 132 THR E C 1 ATOM O O THR F 6 68 -8.164 68.389 54.297 1.00 0.00 132 THR E O 1 ATOM C CB THR F 6 68 -10.015 66.220 53.442 1.00 0.00 132 THR E CB 1 ATOM O OG1 THR F 6 68 -9.836 65.033 54.205 1.00 0.00 132 THR E OG1 1 ATOM C CG2 THR F 6 68 -11.029 65.975 52.308 1.00 0.00 132 THR E CG2 1 ATOM N N LYS F 6 69 -6.265 66.806 53.615 1.00 0.00 133 LYS E N 1 ATOM C CA LYS F 6 69 -5.121 67.304 54.366 1.00 0.00 133 LYS E CA 1 ATOM C C LYS F 6 69 -3.817 67.149 53.508 1.00 0.00 133 LYS E C 1 ATOM O O LYS F 6 69 -3.986 66.106 52.698 1.00 0.00 133 LYS E O 1 ATOM C CB LYS F 6 69 -4.875 66.673 55.788 1.00 0.00 133 LYS E CB 1 ATOM C CG LYS F 6 69 -6.248 68.913 56.714 1.00 0.00 133 LYS E CG 1 ATOM C CD LYS F 6 69 -6.436 69.032 58.222 1.00 0.00 133 LYS E CD 1 ATOM C CE LYS F 6 69 -7.385 67.972 58.797 1.00 0.00 133 LYS E CE 1 ATOM N NZ LYS F 6 69 -7.739 68.279 60.202 1.00 0.00 133 LYS E NZ 1 ATOM N N LYS F 6 70 -2.778 67.831 53.345 1.00 0.00 134 LYS E N 1 ATOM C CA LYS F 6 70 -1.612 67.404 52.561 1.00 0.00 134 LYS E CA 1 ATOM C C LYS F 6 70 -0.609 66.608 53.442 1.00 0.00 134 LYS E C 1 ATOM O O LYS F 6 70 0.385 66.075 52.817 1.00 0.00 134 LYS E O 1 ATOM C CB LYS F 6 70 -0.839 68.726 52.149 1.00 0.00 134 LYS E CB 1 ATOM C CG LYS F 6 70 0.667 67.730 50.796 1.00 0.00 134 LYS E CG 1 ATOM C CD LYS F 6 70 1.979 67.265 51.421 1.00 0.00 134 LYS E CD 1 ATOM C CE LYS F 6 70 3.054 66.884 50.403 1.00 0.00 134 LYS E CE 1 ATOM N NZ LYS F 6 70 2.688 65.662 49.652 1.00 0.00 134 LYS E NZ 1 ATOM N N LEU F 6 71 -0.773 66.605 54.676 1.00 0.00 135 LEU E N 1 ATOM C CA LEU F 6 71 0.005 65.956 55.697 1.00 0.00 135 LEU E CA 1 ATOM C C LEU F 6 71 -0.533 64.554 55.861 1.00 0.00 135 LEU E C 1 ATOM O O LEU F 6 71 0.238 63.659 55.535 1.00 0.00 135 LEU E O 1 ATOM C CB LEU F 6 71 0.078 66.818 56.997 1.00 0.00 135 LEU E CB 1 ATOM C CG LEU F 6 71 0.932 66.365 58.214 1.00 0.00 135 LEU E CG 1 ATOM C CD1 LEU F 6 71 0.744 67.386 59.351 1.00 0.00 135 LEU E CD1 1 ATOM C CD2 LEU F 6 71 0.716 64.936 58.768 1.00 0.00 135 LEU E CD2 1 ATOM N N PRO F 6 72 -1.746 64.212 56.282 1.00 0.00 136 PRO E N 1 ATOM C CA PRO F 6 72 -2.062 62.795 56.441 1.00 0.00 136 PRO E CA 1 ATOM C C PRO F 6 72 -2.119 62.006 55.157 1.00 0.00 136 PRO E C 1 ATOM O O PRO F 6 72 -1.919 60.801 55.295 1.00 0.00 136 PRO E O 1 ATOM C CB PRO F 6 72 -3.447 62.737 57.111 1.00 0.00 136 PRO E CB 1 ATOM C CG PRO F 6 72 -3.864 64.204 57.439 1.00 0.00 136 PRO E CG 1 ATOM C CD PRO F 6 72 -2.642 65.074 57.072 1.00 0.00 136 PRO E CD 1 ATOM N N PRO F 6 73 -2.361 62.495 53.955 1.00 0.00 137 PRO E N 1 ATOM C CA PRO F 6 73 -2.418 61.548 52.852 1.00 0.00 137 PRO E CA 1 ATOM C C PRO F 6 73 -1.053 61.177 52.405 1.00 0.00 137 PRO E C 1 ATOM O O PRO F 6 73 -1.001 60.287 51.570 1.00 0.00 137 PRO E O 1 ATOM C CB PRO F 6 73 -3.117 62.281 51.699 1.00 0.00 137 PRO E CB 1 ATOM C CG PRO F 6 73 -3.520 63.662 52.270 1.00 0.00 137 PRO E CG 1 ATOM C CD PRO F 6 73 -3.298 63.608 53.764 1.00 0.00 137 PRO E CD 1 ATOM N N THR F 6 74 0.002 61.838 52.921 1.00 0.00 138 THR E N 1 ATOM C CA THR F 6 74 1.358 61.395 52.783 1.00 0.00 138 THR E CA 1 ATOM C C THR F 6 74 1.372 59.967 53.244 1.00 0.00 138 THR E C 1 ATOM O O THR F 6 74 1.420 59.066 52.407 1.00 0.00 138 THR E O 1 ATOM C CB THR F 6 74 2.284 62.248 53.615 1.00 0.00 138 THR E CB 1 ATOM O OG1 THR F 6 74 2.106 63.609 53.245 1.00 0.00 138 THR E OG1 1 ATOM C CG2 THR F 6 74 3.754 61.816 53.445 1.00 0.00 138 THR E CG2 1 ATOM N N TRP F 6 75 1.305 59.759 54.582 1.00 0.00 139 TRP E N 1 ATOM C CA TRP F 6 75 1.521 58.486 55.195 1.00 0.00 139 TRP E CA 1 ATOM C C TRP F 6 75 0.572 57.513 54.628 1.00 0.00 139 TRP E C 1 ATOM O O TRP F 6 75 0.966 56.403 54.302 1.00 0.00 139 TRP E O 1 ATOM C CB TRP F 6 75 1.280 58.486 56.720 1.00 0.00 139 TRP E CB 1 ATOM C CG TRP F 6 75 1.480 57.147 57.406 1.00 0.00 139 TRP E CG 1 ATOM C CD1 TRP F 6 75 2.300 56.100 57.085 1.00 0.00 139 TRP E CD1 1 ATOM C CD2 TRP F 6 75 0.916 56.830 58.690 1.00 0.00 139 TRP E CD2 1 ATOM N NE1 TRP F 6 75 2.190 55.117 58.035 1.00 0.00 139 TRP E NE1 1 ATOM C CE2 TRP F 6 75 1.382 55.567 59.053 1.00 0.00 139 TRP E CE2 1 ATOM C CE3 TRP F 6 75 0.177 57.590 59.551 1.00 0.00 139 TRP E CE3 1 ATOM C CZ2 TRP F 6 75 1.069 55.029 60.268 1.00 0.00 139 TRP E CZ2 1 ATOM C CZ3 TRP F 6 75 -0.185 57.021 60.756 1.00 0.00 139 TRP E CZ3 1 ATOM C CH2 TRP F 6 75 0.245 55.754 61.094 1.00 0.00 139 TRP E CH2 1 ATOM N N LYS F 6 76 -0.704 57.911 54.501 1.00 0.00 140 LYS E N 1 ATOM C CA LYS F 6 76 -1.749 57.013 54.142 1.00 0.00 140 LYS E CA 1 ATOM C C LYS F 6 76 -1.497 56.383 52.814 1.00 0.00 140 LYS E C 1 ATOM O O LYS F 6 76 -1.806 55.209 52.656 1.00 0.00 140 LYS E O 1 ATOM C CB LYS F 6 76 -3.097 57.730 54.098 1.00 0.00 140 LYS E CB 1 ATOM C CG LYS F 6 76 -4.278 56.863 53.666 1.00 0.00 140 LYS E CG 1 ATOM C CD LYS F 6 76 -5.641 57.459 54.009 1.00 0.00 140 LYS E CD 1 ATOM C CE LYS F 6 76 -6.221 58.338 52.900 1.00 0.00 140 LYS E CE 1 ATOM N NZ LYS F 6 76 -5.408 59.543 52.702 1.00 0.00 140 LYS E NZ 1 ATOM N N TYR F 6 77 -0.893 57.111 51.854 1.00 0.00 141 TYR E N 1 ATOM C CA TYR F 6 77 -0.842 56.591 50.506 1.00 0.00 141 TYR E CA 1 ATOM C C TYR F 6 77 0.219 55.544 50.527 1.00 0.00 141 TYR E C 1 ATOM O O TYR F 6 77 0.184 54.603 49.739 1.00 0.00 141 TYR E O 1 ATOM C CB TYR F 6 77 -0.426 57.585 49.379 1.00 0.00 141 TYR E CB 1 ATOM C CG TYR F 6 77 -1.421 58.694 49.173 1.00 0.00 141 TYR E CG 1 ATOM C CD1 TYR F 6 77 -2.754 58.494 49.472 1.00 0.00 141 TYR E CD1 1 ATOM C CD2 TYR F 6 77 -1.089 59.811 48.427 1.00 0.00 141 TYR E CD2 1 ATOM C CE1 TYR F 6 77 -3.686 59.485 49.338 1.00 0.00 141 TYR E CE1 1 ATOM C CE2 TYR F 6 77 -2.085 60.692 48.076 1.00 0.00 141 TYR E CE2 1 ATOM C CZ TYR F 6 77 -3.317 60.625 48.669 1.00 0.00 141 TYR E CZ 1 ATOM O OH TYR F 6 77 -4.383 61.355 48.117 1.00 0.00 141 TYR E OH 1 ATOM N N GLU F 6 78 1.162 55.679 51.465 1.00 0.00 142 GLU E N 1 ATOM C CA GLU F 6 78 2.346 54.897 51.475 1.00 0.00 142 GLU E CA 1 ATOM C C GLU F 6 78 1.994 53.663 52.235 1.00 0.00 142 GLU E C 1 ATOM O O GLU F 6 78 2.308 52.569 51.779 1.00 0.00 142 GLU E O 1 ATOM C CB GLU F 6 78 3.520 55.625 52.130 1.00 0.00 142 GLU E CB 1 ATOM C CG GLU F 6 78 4.029 56.732 51.211 1.00 0.00 142 GLU E CG 1 ATOM C CD GLU F 6 78 5.025 57.577 51.974 1.00 0.00 142 GLU E CD 1 ATOM O OE1 GLU F 6 78 5.195 57.359 53.203 1.00 0.00 142 GLU E OE1 1 ATOM O OE2 GLU F 6 78 5.611 58.483 51.326 1.00 0.00 142 GLU E OE2 1 ATOM N N SER F 6 79 1.310 53.782 53.396 1.00 0.00 143 SER E N 1 ATOM C CA SER F 6 79 1.086 52.638 54.228 1.00 0.00 143 SER E CA 1 ATOM C C SER F 6 79 0.098 51.701 53.614 1.00 0.00 143 SER E C 1 ATOM O O SER F 6 79 0.041 50.540 54.019 1.00 0.00 143 SER E O 1 ATOM C CB SER F 6 79 0.561 52.979 55.632 1.00 0.00 143 SER E CB 1 ATOM O OG SER F 6 79 -0.467 53.957 55.566 1.00 0.00 143 SER E OG 1 ATOM N N THR F 6 80 -0.710 52.173 52.637 1.00 0.00 144 THR E N 1 ATOM C CA THR F 6 80 -1.645 51.321 51.977 1.00 0.00 144 THR E CA 1 ATOM C C THR F 6 80 -1.004 50.620 50.829 1.00 0.00 144 THR E C 1 ATOM O O THR F 6 80 -1.677 49.800 50.202 1.00 0.00 144 THR E O 1 ATOM C CB THR F 6 80 -2.796 52.068 51.371 1.00 0.00 144 THR E CB 1 ATOM O OG1 THR F 6 80 -2.355 53.249 50.727 1.00 0.00 144 THR E OG1 1 ATOM C CG2 THR F 6 80 -3.750 52.453 52.472 1.00 0.00 144 THR E CG2 1 ATOM N N THR F 6 81 0.271 50.940 50.527 1.00 0.00 145 THR E N 1 ATOM C CA THR F 6 81 0.938 50.522 49.337 1.00 0.00 145 THR E CA 1 ATOM C C THR F 6 81 0.039 50.825 48.160 1.00 0.00 145 THR E C 1 ATOM O O THR F 6 81 -0.222 49.968 47.317 1.00 0.00 145 THR E O 1 ATOM C CB THR F 6 81 1.314 49.069 49.492 1.00 0.00 145 THR E CB 1 ATOM O OG1 THR F 6 81 1.897 48.915 50.782 1.00 0.00 145 THR E OG1 1 ATOM C CG2 THR F 6 81 2.308 48.606 48.407 1.00 0.00 145 THR E CG2 1 ATOM N N ALA F 6 82 -0.449 52.075 48.068 1.00 0.00 146 ALA E N 1 ATOM C CA ALA F 6 82 -1.530 52.356 47.162 1.00 0.00 146 ALA E CA 1 ATOM C C ALA F 6 82 -0.865 53.387 46.352 1.00 0.00 146 ALA E C 1 ATOM O O ALA F 6 82 0.061 54.029 46.847 1.00 0.00 146 ALA E O 1 ATOM C CB ALA F 6 82 -2.813 52.996 47.718 1.00 0.00 146 ALA E CB 1 ATOM N N SER F 6 83 -1.290 53.524 45.081 1.00 0.00 147 SER E N 1 ATOM C CA SER F 6 83 -1.047 54.631 44.214 1.00 0.00 147 SER E CA 1 ATOM C C SER F 6 83 -0.062 53.861 43.381 1.00 0.00 147 SER E C 1 ATOM O O SER F 6 83 -0.433 52.815 42.852 1.00 0.00 147 SER E O 1 ATOM C CB SER F 6 83 -0.486 55.970 44.779 1.00 0.00 147 SER E CB 1 ATOM O OG SER F 6 83 -1.360 56.512 45.762 1.00 0.00 147 SER E OG 1 ATOM N N THR F 6 84 1.213 54.270 43.346 1.00 0.00 148 THR E N 1 ATOM C CA THR F 6 84 2.145 53.797 42.356 1.00 0.00 148 THR E CA 1 ATOM C C THR F 6 84 3.442 54.374 42.808 1.00 0.00 148 THR E C 1 ATOM O O THR F 6 84 4.111 53.814 43.672 1.00 0.00 148 THR E O 1 ATOM C CB THR F 6 84 1.945 54.179 40.899 1.00 0.00 148 THR E CB 1 ATOM O OG1 THR F 6 84 0.684 53.741 40.405 1.00 0.00 148 THR E OG1 1 ATOM C CG2 THR F 6 84 3.070 53.508 40.077 1.00 0.00 148 THR E CG2 1 core-wrapper-v1.005-prod-src/pdbml-parser/test/test.sh0000755007671600274300000000067312231222077022775 0ustar vladimirrcsbdev#!/bin/bash # Save test start time START_TIME=$(date +%s) # Execute all tests # # This scripts assumes that the Xerces libary path is known to the # executing environment. ../bin/xml2mmcif -xml `pwd`/1ysh.xml -df mmcif_pdbx.odb -dict mmcif_pdbx.dic # Save test end time END_TIME=$(date +%s) DIFF_TIME=$(( $END_TIME - $START_TIME )) echo "Tests execution time is $DIFF_TIME seconds." > exectime.txt echo echo cat exectime.txt echo echo core-wrapper-v1.005-prod-src/pdbml-parser/test/mmcif_pdbx.odb0000644007671600274300001734000012231222077024254 0ustar vladimirrcsbdevOŸ ÎqžV1ož Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared0.00.0.0.0_atom_site_B_equiv_geom_mean cif_core.dic2.0.1 _atom_site.B_equiv_geom_mean_esd_atom_site.U_equiv_geom_meanassociated_esdconversion_constantesd# u The standard uncertainty (estimated standard deviation) of _atom_site.B_equiv_geom_mean.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site.B_equiv_geom_mean_atom_site.U_equiv_geom_meanassociated_valueconversion_constant#ä Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site_B_iso_or_equiv cif_core.dic2.0.1_atom_site.B_iso_or_equiv_esd_atom_site.U_iso_or_equivassociated_esdconversion_constantesd# !"#$%r The standard uncertainty (estimated standard deviation) of _atom_site.B_iso_or_equiv.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared_atom_site.B_iso_or_equiv_atom_site.U_iso_or_equiv_esdassociated_valueconversion_constant#'()*+,-. The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_x cif_core.dic2.0.1_atom_site.Cartn_y_atom_site.Cartn_z_atom_site.Cartn_x_esdassociated_esdcartesian_coordinateesd#0123456789:;<=k The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_x.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_y_esd_atom_site.Cartn_z_esd_atom_site.Cartn_xassociated_valuecartesian_coordinate_esd#?@ABCDEFGH The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_y cif_core.dic2.0.1_atom_site.Cartn_x_atom_site.Cartn_z_atom_site.Cartn_y_esdassociated_esdcartesian_coordinateesd#JKLMNOPQRSTUVWk The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_y.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_x_esd_atom_site.Cartn_z_esd_atom_site.Cartn_yassociated_valuecartesian_coordinate_esd#YZ[\]^_`ab The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site_Cartn_z cif_core.dic2.0.1_atom_site.Cartn_x_atom_site.Cartn_y_atom_site.Cartn_z_esdassociated_esdcartesian_coordinateesd#defghijklmnopqk The standard uncertainty (estimated standard deviation) of _atom_site.Cartn_z.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_atom_site.Cartn_x_esd_atom_site.Cartn_y_esd_atom_site.Cartn_zassociated_valuecartesian_coordinate_esd#stuvwxyz{|J Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared10.00.00.010.010.00.0_atom_site_U_equiv_geom_mean cif_core.dic2.0.1 _atom_site.U_equiv_geom_mean_esd_atom_site.B_equiv_geom_meanassociated_esdconversion_constantesd#~€‚ƒ„…†‡ˆ‰Š‹u The standard uncertainty (estimated standard deviation) of _atom_site.U_equiv_geom_mean.q~,float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnospangstroms_squared _atom_site.U_equiv_geom_mean_atom_site.B_equiv_geom_meanassociated_valueconversion_constant #Ž‘’“”ë Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_squaredain10.00.00.0ia10.010.00.0o_atom_site_U_iso_or_equiv cif_core.dic2.0.10-9_atom_site.U_iso_or_equiv_esd_atom_site.B_iso_or_equivassociated_esdconversion_constantesdB#–—˜™š›œžŸ ¡¢£r The standard uncertainty (estimated standard deviation) of _atom_site.U_iso_or_equiv.c floatcemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoatangstroms_squared a_atom_site.U_iso_or_equiv_atom_site.B_iso_or_equiv_esdsuassociated_valueconversion_constant #¥¦§¨©ª«¬˜ The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mnobe_atom_site_Wyckoff_symbolrti cif_core.dic2.0.1loa#®¯°±²³´µ{ A standard code used to describe the type of atomic displacement parameters used for the site.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site_adp_type cif_core.dic2.3 _atom_site.thermal_displace_type alternateUaniUisoUovlUmpeBaniBisoBovl  anisotropic Uijisotropic Uoverall Umultipole expansion Uanisotropic Bijisotropic Boverall B0#·¸¹º»¼½¾¿ÀÁÂÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.dafloaty (numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared[0_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.B[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd#ÄÅÆÇÈÉÊËÌÍq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][1].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squaredsi  _atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixTh#ÏÐÑÒÓÔÕÖ×Î The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared _atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.B[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix_vesd#ÙÚÛÜÝÞßàáâq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][2].n afloatrednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnos.8pi2_angstroms_squared U  _atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveematrix0.#äåæçèéêëìÎ The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.e floatll numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno& 8pi2_angstroms_squaredst_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive_simatrixuiesds#îïðñòóôõö÷q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[1][3].ainfloat stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared]+  _atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixTh#ùúûüýþÿÎ The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float[1]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoct8pi2_angstroms_squared _atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.B[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive_SIesdP#   q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][2].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso# Î The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,noea8pi2_angstroms_squaredm _atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.B[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSIesdP# q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[2][3].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso#"#$%&'()*Î The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,noea8pi2_angstroms_squaredm _atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.B[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSIesdP#,-./012345q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_B[3][3].w. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoto8pi2_angstroms_squared,   _atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]matrixso#789:;<=>? The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.ufloat_exnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared_atom_site.aniso_U[1][1]_esd_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive thmatrixpaesdg#ABCDEFGHIJq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][1].anifloatlacnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no eangstroms_squaredtri  _atom_site.aniso_U[1][1]_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveematrix?i#LMNOPQRST The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.ofloatropnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno_cangstroms_squaredtal_atom_site.aniso_U[1][2]_esd_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveh aesdh#VWXYZ[\]^q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][2].tesfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Anoatangstroms_squaredppe  _atom_site.aniso_U[1][2]_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivermatrixsp#`abcdefgh The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.)float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano3]angstroms_squaredesd_atom_site.aniso_U[1][3]_esd_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd#jklmnopqrsq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[1][3].ij^float~i~numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anongangstroms_squared ma  _atom_site.aniso_U[1][3]_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixme#uvwxyz{|} The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. floatndanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]noangstroms_squared_atom_site.aniso_U[2][2]_esd_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesdv#€‚ƒ„…†‡ˆq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][2].float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Unopeangstroms_squaredor   _atom_site.aniso_U[2][2]_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivetmatrix #Š‹ŒŽ‘’ The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. float stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?1noangstroms_squared_atom_site.aniso_U[2][3]_esd_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesdv#”•–—˜™š›œq The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[2][3].float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Unopeangstroms_squaredor   _atom_site.aniso_U[2][3]_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivetmatrix #Ÿ ¡¢£¤¥¦§ The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.tfloatainnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared+)[_atom_site.aniso_U[3][3]_esd_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixueesdc#©ª«¬­®¯°±²q The standard uncertainty (estimated standard deviation) of _atom_site.aniso_U[3][3]. ThfloatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noucangstroms_squared t  _atom_site.aniso_U[3][3]_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixSO#´µ¶·¸¹º»¼q Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.y rfloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no1.01.0om.1.0_atom_site_anisotrop.ratio.aalternate_exclusivea#¾¿ÀÁÂÃÄÅÆÁ The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given.intnumb [+-]?[0-9]+no800880 _atom_site_attached_hydrogenssti cif_core.dic2.0.1 214a water oxygenhydroxyl oxygenammonium nitrogen#ÈÉÊËÌÍÎÏÐÑÒÓß An alternative identifier for _atom_site.label_asym_id that may be provided by an author in order to match the identification used in the publication that describes the structure.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_labelB$$$##&&$$$&&&&!$$--&$(11&''....###%%"0,++**''(((#++""',***%_geom_angle.atom_site_auth_asym_id_1_geom_angle.atom_site_auth_asym_id_2_geom_angle.atom_site_auth_asym_id_3_geom_bond.atom_site_auth_asym_id_1_geom_bond.atom_site_auth_asym_id_2_geom_contact.atom_site_auth_asym_id_1_geom_contact.atom_site_auth_asym_id_2_geom_hbond.atom_site_auth_asym_id_A_geom_hbond.atom_site_auth_asym_id_D_geom_hbond.atom_site_auth_asym_id_H_geom_torsion.atom_site_auth_asym_id_1_geom_torsion.atom_site_auth_asym_id_2_geom_torsion.atom_site_auth_asym_id_3_geom_torsion.atom_site_auth_asym_id_4_struct_conf.beg_auth_asym_id_struct_conf.end_auth_asym_id_struct_conn.ptnr1_auth_asym_id_struct_conn.ptnr2_auth_asym_id_struct_mon_nucl.auth_asym_id_struct_mon_prot.auth_asym_id_struct_mon_prot_cis.auth_asym_id_struct_sheet_range.beg_auth_asym_id_struct_sheet_range.end_auth_asym_id_struct_site_gen.auth_asym_id_pdbx_struct_sheet_hbond.range_1_auth_asym_id_pdbx_struct_sheet_hbond.range_2_auth_asym_id_atom_site_anisotrop.pdbx_auth_asym_id_struct_conn.pdbx_ptnr3_auth_asym_id_struct_mon_prot_cis.pdbx_auth_asym_id_2_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id_pdbx_atom_site_aniso_tls.auth_asym_id_ndb_struct_na_base_pair.i_auth_asym_id_ndb_struct_na_base_pair.j_auth_asym_id_ndb_struct_na_base_pair_step.i_auth_asym_id_1_ndb_struct_na_base_pair_step.j_auth_asym_id_1_ndb_struct_na_base_pair_step.i_auth_asym_id_2_ndb_struct_na_base_pair_step.j_auth_asym_id_2_pdbx_refine_component.auth_asym_id_pdbx_domain_range.beg_auth_asym_id_pdbx_domain_range.end_auth_asym_id_pdbx_sequence_range.beg_auth_asym_id_pdbx_sequence_range.end_auth_asym_id_pdbx_feature_monomer.auth_asym_id_pdbx_struct_chem_comp_diagnostics.pdb_strand_id_pdbx_struct_chem_comp_feature.pdb_strand_id_pdbx_validate_close_contact.auth_asym_id_1_pdbx_validate_close_contact.auth_asym_id_2_pdbx_validate_symm_contact.auth_asym_id_1_pdbx_validate_symm_contact.auth_asym_id_2_pdbx_validate_rmsd_bond.auth_asym_id_1_pdbx_validate_rmsd_bond.auth_asym_id_2_pdbx_validate_rmsd_angle.auth_asym_id_1_pdbx_validate_rmsd_angle.auth_asym_id_2_pdbx_validate_rmsd_angle.auth_asym_id_3_pdbx_validate_torsion.auth_asym_id_pdbx_validate_peptide_omega.auth_asym_id_1_pdbx_validate_peptide_omega.auth_asym_id_2_pdbx_validate_chiral.auth_asym_id_pdbx_validate_planes.auth_asym_id_pdbx_validate_planes_atom.auth_asym_id_pdbx_validate_main_chain_plane.auth_asym_id_pdbx_struct_conn_angle.ptnr1_auth_asym_id_pdbx_struct_conn_angle.ptnr2_auth_asym_id_pdbx_struct_conn_angle.ptnr3_auth_asym_id_pdbx_struct_mod_residue.auth_asym_id#ÕÖרÙÚÛß An alternative identifier for _atom_site.label_atom_id that may be provided by an author in order to match the identification used in the publication that describes the structure.-atcode([char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*arenomm_atom_site_auth_labela'$$$##&&$$$&&&&,,,,--&$&++**''((('***_geom_angle.atom_site_auth_atom_id_1_geom_angle.atom_site_auth_atom_id_2_geom_angle.atom_site_auth_atom_id_3_geom_bond.atom_site_auth_atom_id_1_geom_bond.atom_site_auth_atom_id_2_geom_contact.atom_site_auth_atom_id_1_geom_contact.atom_site_auth_atom_id_2_geom_hbond.atom_site_auth_atom_id_A_geom_hbond.atom_site_auth_atom_id_D_geom_hbond.atom_site_auth_atom_id_H_geom_torsion.atom_site_auth_atom_id_1_geom_torsion.atom_site_auth_atom_id_2_geom_torsion.atom_site_auth_atom_id_3_geom_torsion.atom_site_auth_atom_id_4_struct_conn.ptnr1_auth_atom_id_struct_conn.ptnr2_auth_atom_id_struct_sheet_hbond.range_1_beg_auth_atom_id_struct_sheet_hbond.range_1_end_auth_atom_id_struct_sheet_hbond.range_2_beg_auth_atom_id_struct_sheet_hbond.range_2_end_auth_atom_id_struct_site_gen.auth_atom_id_pdbx_struct_sheet_hbond.range_1_auth_atom_id_pdbx_struct_sheet_hbond.range_2_auth_atom_id_atom_site_anisotrop.pdbx_auth_atom_id_struct_conn.pdbx_ptnr3_auth_atom_id_pdbx_atom_site_aniso_tls.auth_atom_id_pdbx_validate_close_contact.auth_atom_id_1_pdbx_validate_close_contact.auth_atom_id_2_pdbx_validate_symm_contact.auth_atom_id_1_pdbx_validate_symm_contact.auth_atom_id_2_pdbx_validate_rmsd_bond.auth_atom_id_1_pdbx_validate_rmsd_bond.auth_atom_id_2_pdbx_validate_rmsd_angle.auth_atom_id_1_pdbx_validate_rmsd_angle.auth_atom_id_2_pdbx_validate_rmsd_angle.auth_atom_id_3_pdbx_validate_planes_atom.auth_atom_id_pdbx_struct_conn_angle.ptnr1_auth_atom_id_pdbx_struct_conn_angle.ptnr2_auth_atom_id_pdbx_struct_conn_angle.ptnr3_auth_atom_id#ÝÞßàáâãß An alternative identifier for _atom_site.label_comp_id that may be provided by an author in order to match the identification used in the publication that describes the structure.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]?[nomm_atom_site_auth_labele<$$$##&&$$$&&&&!$$--&$(11&###%%"/+++**''(((#++""',***%_geom_angle.atom_site_auth_comp_id_1_geom_angle.atom_site_auth_comp_id_2_geom_angle.atom_site_auth_comp_id_3_geom_bond.atom_site_auth_comp_id_1_geom_bond.atom_site_auth_comp_id_2_geom_contact.atom_site_auth_comp_id_1_geom_contact.atom_site_auth_comp_id_2_geom_hbond.atom_site_auth_comp_id_A_geom_hbond.atom_site_auth_comp_id_D_geom_hbond.atom_site_auth_comp_id_H_geom_torsion.atom_site_auth_comp_id_1_geom_torsion.atom_site_auth_comp_id_2_geom_torsion.atom_site_auth_comp_id_3_geom_torsion.atom_site_auth_comp_id_4_struct_conf.beg_auth_comp_id_struct_conf.end_auth_comp_id_struct_conn.ptnr1_auth_comp_id_struct_conn.ptnr2_auth_comp_id_struct_mon_nucl.auth_comp_id_struct_mon_prot.auth_comp_id_struct_mon_prot_cis.auth_comp_id_struct_sheet_range.beg_auth_comp_id_struct_sheet_range.end_auth_comp_id_struct_site_gen.auth_comp_id_pdbx_struct_sheet_hbond.range_1_auth_comp_id_pdbx_struct_sheet_hbond.range_2_auth_comp_id_atom_site_anisotrop.pdbx_auth_comp_id_struct_conn.pdbx_ptnr3_auth_comp_id_struct_mon_prot_cis.pdbx_auth_comp_id_2_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id_pdbx_atom_site_aniso_tls.auth_comp_id_pdbx_refine_component.auth_comp_id_pdbx_domain_range.beg_auth_comp_id_pdbx_domain_range.end_auth_comp_id_pdbx_sequence_range.beg_auth_comp_id_pdbx_sequence_range.end_auth_comp_id_pdbx_feature_monomer.auth_comp_id_pdbx_struct_chem_comp_diagnostics.auth_comp_id_pdbx_struct_chem_comp_feature.auth_comp_id_pdbx_validate_close_contact.auth_comp_id_1_pdbx_validate_close_contact.auth_comp_id_2_pdbx_validate_symm_contact.auth_comp_id_1_pdbx_validate_symm_contact.auth_comp_id_2_pdbx_validate_rmsd_bond.auth_comp_id_1_pdbx_validate_rmsd_bond.auth_comp_id_2_pdbx_validate_rmsd_angle.auth_comp_id_1_pdbx_validate_rmsd_angle.auth_comp_id_2_pdbx_validate_rmsd_angle.auth_comp_id_3_pdbx_validate_torsion.auth_comp_id_pdbx_validate_peptide_omega.auth_comp_id_1_pdbx_validate_peptide_omega.auth_comp_id_2_pdbx_validate_chiral.auth_comp_id_pdbx_validate_planes.auth_comp_id_pdbx_validate_planes_atom.auth_comp_id_pdbx_validate_main_chain_plane.auth_comp_id_pdbx_struct_conn_angle.ptnr1_auth_comp_id_pdbx_struct_conn_angle.ptnr2_auth_comp_id_pdbx_struct_conn_angle.ptnr3_auth_comp_id_pdbx_struct_mod_residue.auth_comp_id#åæçèéêëƒ An alternative identifier for _atom_site.label_seq_id that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of _atom_site.label_seq_id. The value of _atom_site.label_seq_id is required to be a sequential list of positive integers. The author may assign values to _atom_site.auth_seq_id in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atonosomm_atom_site_auth_labeloD###""%%###%%%% ++++##,,%#'%&&----"""$$!.***))&&'''"**!!&+)))$_geom_angle.atom_site_auth_seq_id_1_geom_angle.atom_site_auth_seq_id_2_geom_angle.atom_site_auth_seq_id_3_geom_bond.atom_site_auth_seq_id_1_geom_bond.atom_site_auth_seq_id_2_geom_contact.atom_site_auth_seq_id_1_geom_contact.atom_site_auth_seq_id_2_geom_hbond.atom_site_auth_seq_id_A_geom_hbond.atom_site_auth_seq_id_D_geom_hbond.atom_site_auth_seq_id_H_geom_torsion.atom_site_auth_seq_id_1_geom_torsion.atom_site_auth_seq_id_2_geom_torsion.atom_site_auth_seq_id_3_geom_torsion.atom_site_auth_seq_id_4_struct_conf.beg_auth_seq_id_struct_conf.end_auth_seq_id_struct_conn.ptnr1_auth_seq_id_struct_conn.ptnr2_auth_seq_id_struct_mon_nucl.auth_seq_id_struct_mon_prot.auth_seq_id_struct_mon_prot_cis.auth_seq_id_struct_sheet_hbond.range_1_beg_auth_seq_id_struct_sheet_hbond.range_1_end_auth_seq_id_struct_sheet_hbond.range_2_beg_auth_seq_id_struct_sheet_hbond.range_2_end_auth_seq_id_struct_sheet_range.beg_auth_seq_id_struct_sheet_range.end_auth_seq_id_struct_site_gen.auth_seq_id_pdbx_struct_sheet_hbond.range_1_auth_seq_id_pdbx_struct_sheet_hbond.range_2_auth_seq_id_atom_site_anisotrop.pdbx_auth_seq_id_struct_conn.pdbx_ptnr3_auth_seq_id_struct_mon_prot_cis.pdbx_auth_seq_id_2_pdbx_atom_site_aniso_tls.auth_seq_id_ndb_struct_na_base_pair.i_auth_seq_id_ndb_struct_na_base_pair.j_auth_seq_id_ndb_struct_na_base_pair_step.i_auth_seq_id_1_ndb_struct_na_base_pair_step.j_auth_seq_id_1_ndb_struct_na_base_pair_step.i_auth_seq_id_2_ndb_struct_na_base_pair_step.j_auth_seq_id_2_pdbx_refine_component.auth_seq_id_pdbx_domain_range.beg_auth_seq_id_pdbx_domain_range.end_auth_seq_id_pdbx_sequence_range.beg_auth_seq_id_pdbx_sequence_range.end_auth_seq_id_pdbx_feature_monomer.auth_seq_id_pdbx_struct_chem_comp_diagnostics.auth_seq_id_pdbx_struct_chem_comp_feature.auth_seq_id_pdbx_validate_close_contact.auth_seq_id_1_pdbx_validate_close_contact.auth_seq_id_2_pdbx_validate_symm_contact.auth_seq_id_1_pdbx_validate_symm_contact.auth_seq_id_2_pdbx_validate_rmsd_bond.auth_seq_id_1_pdbx_validate_rmsd_bond.auth_seq_id_2_pdbx_validate_rmsd_angle.auth_seq_id_1_pdbx_validate_rmsd_angle.auth_seq_id_2_pdbx_validate_rmsd_angle.auth_seq_id_3_pdbx_validate_torsion.auth_seq_id_pdbx_validate_peptide_omega.auth_seq_id_1_pdbx_validate_peptide_omega.auth_seq_id_2_pdbx_validate_chiral.auth_seq_id_pdbx_validate_planes.auth_seq_id_pdbx_validate_planes_atom.auth_seq_id_pdbx_validate_main_chain_plane.auth_seq_id_pdbx_struct_conn_angle.ptnr1_auth_seq_id_pdbx_struct_conn_angle.ptnr2_auth_seq_id_pdbx_struct_conn_angle.ptnr3_auth_seq_id_pdbx_struct_mod_residue.auth_seq_id#íîïðñòóy The _atom_site.id of the atom site to which the 'geometry-calculated' atom site is attached.2_acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*autnopd_atom_site_calc_attached_atomdbx cif_core.dic2.0.1_id#õö÷øùúûü* A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'._pucodenn_ucharuth)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site_calc_flag cif_core.dic2.0.1dcalccdum)"'determined from experimental measurementscalculated from molecular geometryabbreviation for "calc"dummy site with meaningless coordinates #þÿz This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category.intnumb [+-]?[0-9]+no_atom_site_chemical_conn_number cif_core.dic2.0.1_chemical_conn_atom.numberom atom_sited_16le.chemical_conn_atomeo_chemical_conn_atom.numbereo#     Ê A description of the constraints applied to parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_constraints._clinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*unod__atom_site_constraints_a cif_core.dic2.0.1h_cpop=1.0-pop(Zn3)# q A description of special aspects of this site. See also _atom_site.refinement_flags.e_atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s.pnoom_atom_site_description_r cif_core.dic2.0.1eetAg/Si disordered#"#$%&'()*+& A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, _atom_site.disorder_group is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. ***h_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*autno1__atom_site_disorder_assembly cif_core.dic2.0.1com#-./01234Ô A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. ***codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e anol . _atom_site_disorder_group  cif_core.dic2.0.1alu#6789:;<=>¦ The value of _atom_site.footnote_id must match an ID specified by _atom_sites_footnote.id in the ATOM_SITES_FOOTNOTE list.lycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ponoal_atom_sites_footnote.ide atom_site ma2cheatom_sites_footnote _atom_sites_footnote.ide#@ABCDEFGHIr The x coordinate of the atom-site position specified as a fraction of _cell.length_a.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_atom_site_fract_xeo cif_core.dic2.0.1eom_atom_site.fract_y_atom_site.fract_z_atom_site.fract_x_esdomassociated_esdomfractional_coordinate_geesda#KLMNOPQRSTUVWk The standard uncertainty (estimated standard deviation) of _atom_site.fract_x.tfloat_3_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enot__atom_site.fract_y_esd_atom_site.fract_z_esd_atom_site.fract_xtrassociated_valuefractional_coordinate_esdstr#YZ[\]^_`ar The y coordinate of the atom-site position specified as a fraction of _cell.length_b._pfloateetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoth_atom_site_fract_ytn cif_core.dic2.0.1s.p_atom_site.fract_x_atom_site.fract_z_atom_site.fract_y_esd.iassociated_esdt_fractional_coordinateb_sesds#cdefghijklmnok The standard uncertainty (estimated standard deviation) of _atom_site.fract_y.efloatuennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno_s_atom_site.fract_x_esd_atom_site.fract_z_esd_atom_site.fract_ypdassociated_valuefractional_coordinate_esdse_#qrstuvwxyr The z coordinate of the atom-site position specified as a fraction of _cell.length_c.idfloate.anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?1noda_atom_site_fract_zid cif_core.dic2.0.1id__atom_site.fract_x_atom_site.fract_y_atom_site.fract_z_esdliassociated_esdaufractional_coordinategleesd_#{|}~€‚ƒ„…†‡k The standard uncertainty (estimated standard deviation) of _atom_site.fract_z.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno a_atom_site.fract_x_esd_atom_site.fract_y_esd_atom_site.fract_zA-associated_valuefractional_coordinate_esdhed#‰Š‹ŒŽ‘Ò The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noevATOMHETATM i??lc#“”•–—˜™ñ The value of _atom_site.id must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and _atom_site.label_seq_id. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to _atom_site.id.t. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_coyesc_atom_site_label cif_core.dic2.0.1@#$_atom_site_anisotrop.id_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3_geom_bond.atom_site_id_1_geom_bond.atom_site_id_2_geom_contact.atom_site_id_1_geom_contact.atom_site_id_2_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4_pdbx_atom_site_aniso_tls.idoom 5C12Ca3g28Fe3+17H*251boron2aC_a_phe_83_a_0Zn_Zn_301_A_0d????????#›œžŸ ¡¢£¤¥ A component of the identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yessmm_atom_site_labelrd,$$$##&&$$$&&&&!&$$$###%%"++**''(((++***_geom_angle.atom_site_label_alt_id_1_geom_angle.atom_site_label_alt_id_2_geom_angle.atom_site_label_alt_id_3_geom_bond.atom_site_label_alt_id_1_geom_bond.atom_site_label_alt_id_2_geom_contact.atom_site_label_alt_id_1_geom_contact.atom_site_label_alt_id_2_geom_hbond.atom_site_label_alt_id_A_geom_hbond.atom_site_label_alt_id_D_geom_hbond.atom_site_label_alt_id_H_geom_torsion.atom_site_label_alt_id_1_geom_torsion.atom_site_label_alt_id_2_geom_torsion.atom_site_label_alt_id_3_geom_torsion.atom_site_label_alt_id_4_struct_conn.ptnr1_label_alt_id_struct_conn.ptnr2_label_alt_id_struct_mon_nucl.label_alt_id_struct_mon_prot.label_alt_id_struct_mon_prot_cis.label_alt_id_struct_site_gen.label_alt_id_atom_site_anisotrop.pdbx_label_alt_id_struct_conn.pdbx_ptnr1_label_alt_id_struct_conn.pdbx_ptnr2_label_alt_id_struct_conn.pdbx_ptnr3_label_alt_id_pdbx_refine_component.label_alt_id_pdbx_domain_range.beg_label_alt_id_pdbx_domain_range.end_label_alt_id_pdbx_sequence_range.beg_label_alt_id_pdbx_sequence_range.end_label_alt_id_pdbx_feature_monomer.label_alt_id_pdbx_validate_close_contact.label_alt_id_1_pdbx_validate_close_contact.label_alt_id_2_pdbx_validate_symm_contact.label_alt_id_1_pdbx_validate_symm_contact.label_alt_id_2_pdbx_validate_rmsd_bond.label_alt_id_1_pdbx_validate_rmsd_bond.label_alt_id_2_pdbx_validate_rmsd_angle.label_alt_id_1_pdbx_validate_rmsd_angle.label_alt_id_2_pdbx_validate_rmsd_angle.label_alt_id_3_pdbx_validate_peptide_omega.label_alt_id_1_pdbx_validate_peptide_omega.label_alt_id_2_pdbx_struct_conn_angle.ptnr1_label_alt_id_pdbx_struct_conn_angle.ptnr2_label_alt_id_pdbx_struct_conn_angle.ptnr3_label_alt_idt_atom_sites_alt.idsi atom_site1atom_sites_alt_atom_sites_alt.id#§¨©ª«¬­®¯°±²  A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.fracodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ionyestmm_atom_site_label5%%%$$''%%%'''' "%%..'%)2222'((////$$$&&#*&+++&_geom_angle.atom_site_label_asym_id_1_geom_angle.atom_site_label_asym_id_2_geom_angle.atom_site_label_asym_id_3_geom_bond.atom_site_label_asym_id_1_geom_bond.atom_site_label_asym_id_2_geom_contact.atom_site_label_asym_id_1_geom_contact.atom_site_label_asym_id_2_geom_hbond.atom_site_label_asym_id_A_geom_hbond.atom_site_label_asym_id_D_geom_hbond.atom_site_label_asym_id_H_geom_torsion.atom_site_label_asym_id_1_geom_torsion.atom_site_label_asym_id_2_geom_torsion.atom_site_label_asym_id_3_geom_torsion.atom_site_label_asym_id_4_struct_conf.beg_label_asym_id_struct_conf.end_label_asym_id_struct_conn.ptnr1_label_asym_id_struct_conn.ptnr2_label_asym_id_struct_mon_nucl.label_asym_id_struct_mon_prot.label_asym_id_struct_mon_prot_cis.label_asym_id_struct_sheet_range.beg_label_asym_id_struct_sheet_range.end_label_asym_id_struct_site_gen.label_asym_id_pdbx_nonpoly_scheme.asym_id_pdbx_struct_sheet_hbond.range_1_label_asym_id_pdbx_struct_sheet_hbond.range_2_label_asym_id_atom_site_anisotrop.pdbx_label_asym_id_struct_conn.pdbx_ptnr3_label_asym_id_struct_mon_prot_cis.pdbx_label_asym_id_2_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id_struct_sheet_hbond.pdbx_range_1_end_label_asym_id_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id_struct_sheet_hbond.pdbx_range_2_end_label_asym_id_pdbx_atom_site_aniso_tls.label_asym_id_ndb_struct_na_base_pair.i_label_asym_id_ndb_struct_na_base_pair.j_label_asym_id_ndb_struct_na_base_pair_step.i_label_asym_id_1_ndb_struct_na_base_pair_step.j_label_asym_id_1_ndb_struct_na_base_pair_step.i_label_asym_id_2_ndb_struct_na_base_pair_step.j_label_asym_id_2_pdbx_refine_component.label_asym_id_pdbx_domain_range.beg_label_asym_id_pdbx_domain_range.end_label_asym_id_pdbx_sequence_range.beg_label_asym_id_pdbx_sequence_range.end_label_asym_id_pdbx_feature_monomer.label_asym_id_pdbx_struct_chem_comp_diagnostics.asym_id_pdbx_struct_chem_comp_feature.asym_id_pdbx_struct_conn_angle.ptnr1_label_asym_id_pdbx_struct_conn_angle.ptnr2_label_asym_id_pdbx_struct_conn_angle.ptnr3_label_asym_id_pdbx_struct_mod_residue.label_asym_id_struct_asym.id atom_site10 struct_asym_struct_asym.id #´µ¶·¸¹º»¼½¾¿µ A component of the identifier for this atom site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcoderdchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label%%%$$''%%%'''' ----..'%'+++_geom_angle.atom_site_label_atom_id_1_geom_angle.atom_site_label_atom_id_2_geom_angle.atom_site_label_atom_id_3_geom_bond.atom_site_label_atom_id_1_geom_bond.atom_site_label_atom_id_2_geom_contact.atom_site_label_atom_id_1_geom_contact.atom_site_label_atom_id_2_geom_hbond.atom_site_label_atom_id_A_geom_hbond.atom_site_label_atom_id_D_geom_hbond.atom_site_label_atom_id_H_geom_torsion.atom_site_label_atom_id_1_geom_torsion.atom_site_label_atom_id_2_geom_torsion.atom_site_label_atom_id_3_geom_torsion.atom_site_label_atom_id_4_struct_conn.ptnr1_label_atom_id_struct_conn.ptnr2_label_atom_id_struct_sheet_hbond.range_1_beg_label_atom_id_struct_sheet_hbond.range_1_end_label_atom_id_struct_sheet_hbond.range_2_beg_label_atom_id_struct_sheet_hbond.range_2_end_label_atom_id_struct_site_gen.label_atom_id_pdbx_struct_sheet_hbond.range_1_label_atom_id_pdbx_struct_sheet_hbond.range_2_label_atom_id_atom_site_anisotrop.pdbx_label_atom_id_struct_conn.pdbx_ptnr3_label_atom_id_pdbx_atom_site_aniso_tls.label_atom_id_pdbx_struct_conn_angle.ptnr1_label_atom_id_pdbx_struct_conn_angle.ptnr2_label_atom_id_pdbx_struct_conn_angle.ptnr3_label_atom_idpe_chem_comp_atom.atom_id  atom_sitemal5er chem_comp_atomo _chem_comp_atom.atom_ida#ÁÂÃÄÅÆÇÈÉÊË̦ A component of the identifier for this atom site. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_siyespmm_atom_site_labeld_3%%%$$''%%%'''' "%%..'%)2222'((////$$$&&#+++&_geom_angle.atom_site_label_comp_id_1_geom_angle.atom_site_label_comp_id_2_geom_angle.atom_site_label_comp_id_3_geom_bond.atom_site_label_comp_id_1_geom_bond.atom_site_label_comp_id_2_geom_contact.atom_site_label_comp_id_1_geom_contact.atom_site_label_comp_id_2_geom_hbond.atom_site_label_comp_id_A_geom_hbond.atom_site_label_comp_id_D_geom_hbond.atom_site_label_comp_id_H_geom_torsion.atom_site_label_comp_id_1_geom_torsion.atom_site_label_comp_id_2_geom_torsion.atom_site_label_comp_id_3_geom_torsion.atom_site_label_comp_id_4_struct_conf.beg_label_comp_id_struct_conf.end_label_comp_id_struct_conn.ptnr1_label_comp_id_struct_conn.ptnr2_label_comp_id_struct_mon_nucl.label_comp_id_struct_mon_prot.label_comp_id_struct_mon_prot_cis.label_comp_id_struct_sheet_range.beg_label_comp_id_struct_sheet_range.end_label_comp_id_struct_site_gen.label_comp_id_pdbx_nonpoly_scheme.mon_id_pdbx_struct_sheet_hbond.range_1_label_comp_id_pdbx_struct_sheet_hbond.range_2_label_comp_id_atom_site_anisotrop.pdbx_label_comp_id_struct_conn.pdbx_ptnr3_label_comp_id_struct_mon_prot_cis.pdbx_label_comp_id_2_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id_struct_sheet_hbond.pdbx_range_1_end_label_comp_id_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id_struct_sheet_hbond.pdbx_range_2_end_label_comp_id_pdbx_atom_site_aniso_tls.label_comp_id_ndb_struct_na_base_pair.i_label_comp_id_ndb_struct_na_base_pair.j_label_comp_id_ndb_struct_na_base_pair_step.i_label_comp_id_1_ndb_struct_na_base_pair_step.j_label_comp_id_1_ndb_struct_na_base_pair_step.i_label_comp_id_2_ndb_struct_na_base_pair_step.j_label_comp_id_2_pdbx_refine_component.label_comp_id_pdbx_domain_range.beg_label_comp_id_pdbx_domain_range.end_label_comp_id_pdbx_sequence_range.beg_label_comp_id_pdbx_sequence_range.end_label_comp_id_pdbx_feature_monomer.label_comp_id_pdbx_struct_conn_angle.ptnr1_label_comp_id_pdbx_struct_conn_angle.ptnr2_label_comp_id_pdbx_struct_conn_angle.ptnr3_label_comp_id_pdbx_struct_mod_residue.label_comp_idt _chem_comp.idge. atom_sitepdb4e_r chem_compt_i _chem_comp.idr.l#ÎÏÐÑÒÓÔÕÖרÙO This data item is a pointer to _entity.id in the ENTITY category.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*valyesa_pdbx_nonpoly_scheme.entity_id_a _entity.id3_ atom_sitetid7abeentityx_ _entity.idme#ÛÜÝÞßàáâãäåq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intnumb [+-]?[0-9]+yes4$$$##&&$$$&&&&!,,,,$$--&$(&''....###%%"*&***%_geom_angle.atom_site_label_seq_id_1_geom_angle.atom_site_label_seq_id_2_geom_angle.atom_site_label_seq_id_3_geom_bond.atom_site_label_seq_id_1_geom_bond.atom_site_label_seq_id_2_geom_contact.atom_site_label_seq_id_1_geom_contact.atom_site_label_seq_id_2_geom_hbond.atom_site_label_seq_id_A_geom_hbond.atom_site_label_seq_id_D_geom_hbond.atom_site_label_seq_id_H_geom_torsion.atom_site_label_seq_id_1_geom_torsion.atom_site_label_seq_id_2_geom_torsion.atom_site_label_seq_id_3_geom_torsion.atom_site_label_seq_id_4_struct_conf.beg_label_seq_id_struct_conf.end_label_seq_id_struct_conn.ptnr1_label_seq_id_struct_conn.ptnr2_label_seq_id_struct_mon_nucl.label_seq_id_struct_mon_prot.label_seq_id_struct_mon_prot_cis.label_seq_id_struct_sheet_hbond.range_1_beg_label_seq_id_struct_sheet_hbond.range_1_end_label_seq_id_struct_sheet_hbond.range_2_beg_label_seq_id_struct_sheet_hbond.range_2_end_label_seq_id_struct_sheet_range.beg_label_seq_id_struct_sheet_range.end_label_seq_id_struct_site_gen.label_seq_id_pdbx_struct_sheet_hbond.range_1_label_seq_id_pdbx_struct_sheet_hbond.range_2_label_seq_id_atom_site_anisotrop.pdbx_label_seq_id_struct_conn.pdbx_ptnr3_label_seq_id_struct_mon_prot_cis.pdbx_label_seq_id_2_pdbx_atom_site_aniso_tls.label_seq_id_ndb_struct_na_base_pair.i_label_seq_id_ndb_struct_na_base_pair.j_label_seq_id_ndb_struct_na_base_pair_step.i_label_seq_id_1_ndb_struct_na_base_pair_step.j_label_seq_id_1_ndb_struct_na_base_pair_step.i_label_seq_id_2_ndb_struct_na_base_pair_step.j_label_seq_id_2_pdbx_refine_component.label_seq_id_pdbx_domain_range.beg_label_seq_id_pdbx_domain_range.end_label_seq_id_pdbx_sequence_range.beg_label_seq_id_pdbx_sequence_range.end_label_seq_id_pdbx_feature_monomer.label_seq_id_pdbx_struct_chem_comp_diagnostics.seq_num_pdbx_struct_chem_comp_feature.seq_num_pdbx_struct_conn_angle.ptnr1_label_seq_id_pdbx_struct_conn_angle.ptnr2_label_seq_id_pdbx_struct_conn_angle.ptnr3_label_seq_id_pdbx_struct_mod_residue.label_seq_idab_entity_poly_seq.num atom_siteabe8_2_entity_poly_seq__entity_poly_seq.num#çèéêëìíîïðñÙ The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.el_floatstrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no1.0t_atom_site_occupancy cif_core.dic2.0.1_atom_site.occupancy_esdassociated_esdesd#óôõö÷øùúûüýþm The standard uncertainty (estimated standard deviation) of _atom_site.occupancy.floaterdnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?note_atom_site.occupancyassociated_value# PDB atom name.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m_inoon_atom_site.ndb_PDB_atom_name cif_rcsb.dic1.1_#      PDB insertion code.lcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*itenom__atom_site.ndb_ins_codeo cif_rcsb.dic1.1o/--&)))((++++++""$$$&())111&++**''(((#++""',***%_pdbx_struct_sheet_hbond.range_1_PDB_ins_code_pdbx_struct_sheet_hbond.range_2_PDB_ins_code_atom_site_anisotrop.pdbx_PDB_ins_code_geom_angle.pdbx_atom_site_PDB_ins_code_1_geom_angle.pdbx_atom_site_PDB_ins_code_2_geom_angle.pdbx_atom_site_PDB_ins_code_3_geom_bond.pdbx_atom_site_PDB_ins_code_1_geom_bond.pdbx_atom_site_PDB_ins_code_2_geom_contact.pdbx_atom_site_PDB_ins_code_1_geom_contact.pdbx_atom_site_PDB_ins_code_2_geom_torsion.pdbx_atom_site_PDB_ins_code_1_geom_torsion.pdbx_atom_site_PDB_ins_code_2_geom_torsion.pdbx_atom_site_PDB_ins_code_3_geom_torsion.pdbx_atom_site_PDB_ins_code_4_struct_conf.pdbx_beg_PDB_ins_code_struct_conf.pdbx_end_PDB_ins_code_struct_conn.pdbx_ptnr1_PDB_ins_code_struct_conn.pdbx_ptnr2_PDB_ins_code_struct_conn.pdbx_ptnr3_PDB_ins_code_struct_mon_prot_cis.pdbx_PDB_ins_code_struct_mon_prot_cis.pdbx_PDB_ins_code_2_struct_sheet_range.pdbx_beg_PDB_ins_code_struct_sheet_range.pdbx_end_PDB_ins_code_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code_pdbx_atom_site_aniso_tls.PDB_ins_code_pdbx_validate_close_contact.PDB_ins_code_1_pdbx_validate_close_contact.PDB_ins_code_2_pdbx_validate_symm_contact.PDB_ins_code_1_pdbx_validate_symm_contact.PDB_ins_code_2_pdbx_validate_rmsd_bond.PDB_ins_code_1_pdbx_validate_rmsd_bond.PDB_ins_code_2_pdbx_validate_rmsd_angle.PDB_ins_code_1_pdbx_validate_rmsd_angle.PDB_ins_code_2_pdbx_validate_rmsd_angle.PDB_ins_code_3_pdbx_validate_torsion.PDB_ins_code_pdbx_validate_peptide_omega.PDB_ins_code_1_pdbx_validate_peptide_omega.PDB_ins_code_2_pdbx_validate_chiral.PDB_ins_code_pdbx_validate_planes.PDB_ins_code_pdbx_validate_planes_atom.PDB_ins_code_pdbx_validate_main_chain_plane.PDB_ins_code_pdbx_struct_conn_angle.ptnr1_PDB_ins_code_pdbx_struct_conn_angle.ptnr2_PDB_ins_code_pdbx_struct_conn_angle.ptnr3_PDB_ins_code_pdbx_struct_mod_residue.PDB_ins_codeid_# PDB model number.intinumb [+-]?[0-9]+lnotr_atom_site.ndb_model cif_rcsb.dic1.1l '%**)&'$*##(-.+&_geom_angle.pdbx_PDB_model_num_geom_bond.pdbx_PDB_model_num_geom_contact.pdbx_PDB_model_num_geom_torsion.pdbx_PDB_model_num_struct_mon_prot_cis.pdbx_PDB_model_num_ndb_struct_na_base_pair.model_number_ndb_struct_na_base_pair_step.model_number_pdbx_validate_close_contact.PDB_model_num_pdbx_validate_symm_contact.PDB_model_num_pdbx_validate_rmsd_bond.PDB_model_num_pdbx_validate_rmsd_angle.PDB_model_num_pdbx_validate_torsion.PDB_model_num_pdbx_validate_peptide_omega.PDB_model_num_pdbx_validate_chiral.PDB_model_num_pdbx_validate_planes.PDB_model_num_pdbx_validate_planes_atom.PDB_model_num_pdbx_validate_main_chain_plane.PDB_model_num_pdbx_unobs_or_zero_occ_residues.PDB_model_num_pdbx_unobs_or_zero_occ_atoms.PDB_model_num_pdbx_struct_mod_residue.PDB_model_numngl# !"# PDB residue name.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.ndb_PDB_residue_name cif_rcsb.dic1.1 #%&'()*+,! PDB residue number.entcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dmeno_atom_site.ndb_PDB_residue_no cif_rcsb.dic1.1#./012345 PDB strand id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.ndb_PDB_strand_id cif_rcsb.dic1.1#789:;<=>+ Author's alternate location identifier.ncodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.atnobe_atom_site.ndb_auth_alt_idla cif_rcsb.dic1.1s%###_atom_site_anisotrop.pdbx_auth_alt_id_struct_conn.pdbx_ptnr1_auth_alt_id_struct_conn.pdbx_ptnr2_auth_alt_id_struct_conn.pdbx_ptnr3_auth_alt_id_1#@ABCDEFGH! Author's atom name.ptnatcoded_char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t_mnobe_atom_site.ndb_auth_atom_nameq_i cif_rcsb.dic1.1g#JKLMNOPQ” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.intbnumb [+-]?[0-9]+inoop0el_8-8-8bx_88-81-1cfor an ammonium nitrogenfor a chloride ionse#STUVWXYZ[\§ The NCS domain to which the atom position is assigned. The NCS group is defined in category struct_ncs_dom. This item is a reference to _struct_ncs_dom.id..codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eg_noid_struct_ncs_dom.idab atom_siteatu11.lstruct_ncs_domt__struct_ncs_dom.idnu#^_`abcdefg¬ The TLS group to which the atom position is assigned. The TLS group is defined in category pdbx_refine_tls. This item is a reference to _pdbx_refine_tls.id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_refine_tls.id atom_site9 pdbx_refine_tlso_pdbx_refine_tls.idt#ijklmnopqr A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by _atom_site.refinement_flags_posn, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y (nost_atom_site_refinement_flags  cif_core.dic2.3 %_atom_site.refinement_flags_posn_atom_site.refinement_flags_adp_atom_site.refinement_flags_occupancyreplacesreplacesreplaces.SGRDTUP#,# "no refinement constraintsspecial-position constraint on siterigid-group refinement of siteriding-atom site attached to non-riding atomdistance or angle restraint on sitethermal displacement constraintsUiso or Uij restraint (rigid bond)partial occupancy constraint#tuvwxyz{|}~˜ A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site_refinement_flags_adp cif_core.dic2.3_atom_site.refinement_flags replacedbydb.TUTUe_10>"no constraints on atomic displacement parametersspecial-position constraints on atomic displacement parametersUiso or Uij restraint (rigid bond)both constraints applied#‚ƒ„…†‡ˆ‰Š‹Œ‰ A code which indicates that refinement restraints or constraints were applied to the occupancy of this site.torcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*de_noon%_atom_site_refinement_flags_occupancyPDB cif_core.dic2.31_atom_site.refinement_flags2 replacedbyct.Pr3+no constraints on site-occupancy parameterssite-occupancy constraint#Ž‘’“”•–—˜™ A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_vanom_ _atom_site_refinement_flags_posn cif_core.dic2.3a_atom_site.refinement_flagsx replacedbyd..DGRSDGDRDSGRGSRSDGRDGSDRSGRSDGRSali)50,5$$$$$$$$$$$no constraints on positional coordinatesdistance or angle restraint on positional coordinatesrigid-group refinement of positional coordinatesriding-atom site attached to non-riding atomspecial-position constraint on positional coordinatescombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraintscombination of the above constraints#›œžŸ ¡¢£¤¥¦Í A description of restraints applied to specific parameters at this site during refinement. See also _atom_site.refinement_flags and _refine.ls_number_restraints.ir_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ntanoel_atom_site_restraintsPDB cif_core.dic2.0.1le.restrained to planar ringon.#¨©ª«¬­®¯°±ž The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002).siintenumb [+-]?[0-9]+no192111921921 _atom_site_symmetry_multiplicity cif_core.dic2.0.1 #³´µ¶·¸¹º»¼{ A standard code used to describe the type of atomic displacement parameters used for the site.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*idunont _atom_site_thermal_displace_type cif_core.dic2.0.1dmeUaniUisoUovlUmpeBaniBisoBovl  anisotropic Uijisotropic Uoverall Umultipole expansion Uanisotropic Bijisotropic Boverall B#¾¿ÀÁÂÃÄÅÆÇh This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_site_type_symbol cif_core.dic2.0.1e l%_pdbx_atom_site_aniso_tls.type_symbol_atom_type.symbol!@# atom_site.at3obe atom_typee.n_atom_type.symbolif_#ÉÊËÌÍÎÏÐÑÒÓÔÕÖÎ The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno N8pi2_angstroms_squaredy _atom_site_aniso_B_11 is cif_core.dic2.0.1d.. _atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]_atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.U[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesdT#ØÙÚÛÜÝÞßàáâãäu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][1]._refloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared  _atom_site_anisotrop.B[1][1]_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.U[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivemmatrix, #æçèéêëìíîÎ The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.;:float!@#numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squareden_atom_site_aniso_B_12 cif_core.dic2.0.1 _atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]_atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.U[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixA esdi#ðñòóôõö÷øùúûüu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][2].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno-o8pi2_angstroms_squarednc  _atom_site_anisotrop.B[1][2]_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.U[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive_matrix'`#þÿÎ The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. floatescnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no. 8pi2_angstroms_squared_f_atom_site_aniso_B_13ne. cif_core.dic2.0.1ext _atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]_atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.U[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrixesd #     u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[1][3]._sifloatultnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no8pi2_angstroms_squared  _atom_site_anisotrop.B[1][3]_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.U[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivecmatrixme#Î The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_22n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]_atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.U[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds# !"#$%&'()*+,u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][2].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[2][2]_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.U[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#./0123456Î The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_23n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]_atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.U[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds#89:;<=>?@ABCDu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[2][3].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[2][3]_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.U[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#FGHIJKLMNÎ The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred. float= tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noix8pi2_angstroms_squaredic_atom_site_aniso_B_33n t cif_core.dic2.0.1y a _atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]_atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.U[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixe esds#PQRSTUVWXYZ[\u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.B[3][3].][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno8pi2_angstroms_squared  _atom_site_anisotrop.B[3][3]_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.U[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#^_`abcdef The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. floattomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no angstroms_squaredum~_atom_site_aniso_U_11~)] cif_core.dic2.0.1 in _atom_site_anisotrop.U[1][1]_esd_atom_site.aniso_B[1][1]_atom_site_anisotrop.B[1][1]_atom_site.aniso_B[1][1]_atom_site.aniso_U[1][1]_atom_site_anisotrop.B[1][1]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveotrmatrixenesda#hijklmnopqrstu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][1].atofloatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared+)[  _atom_site_anisotrop.U[1][1]_atom_site.aniso_B[1][1]_esd_atom_site_anisotrop.B[1][1]_esd_atom_site.aniso_B[1][1]_esd_atom_site.aniso_U[1][1]_esd_atom_site_anisotrop.B[1][1]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveomatrix#vwxyz{|}~ The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared_atom_site_aniso_U_12[3] cif_core.dic2.0.1c d _atom_site_anisotrop.U[1][2]_esd_atom_site.aniso_B[1][2]_atom_site_anisotrop.B[1][2]_atom_site.aniso_B[1][2]_atom_site.aniso_U[1][2]_atom_site_anisotrop.B[1][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix tesdE#€‚ƒ„…†‡ˆ‰Š‹Œu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][2].niqfloatf tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno Nangstroms_squaredain  _atom_site_anisotrop.U[1][2]_atom_site.aniso_B[1][2]_esd_atom_site_anisotrop.B[1][2]_esd_atom_site.aniso_B[1][2]_esd_atom_site.aniso_U[1][2]_esd_atom_site_anisotrop.B[1][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivecmatrix a#Ž‘’“”•– The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.]floate_anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enotaangstroms_squaredrna_atom_site_aniso_U_13ve cif_core.dic2.0.1 _atom_site_anisotrop.U[1][3]_esd_atom_site.aniso_B[1][3]_atom_site_anisotrop.B[1][3]_atom_site.aniso_B[1][3]_atom_site.aniso_U[1][3]_atom_site_anisotrop.B[1][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusiveh~imatrix*~esd #˜™š›œžŸ ¡¢£¤u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[1][3].ROPfloatt tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoasangstroms_squareds o  _atom_site_anisotrop.U[1][3]_atom_site.aniso_B[1][3]_esd_atom_site_anisotrop.B[1][3]_esd_atom_site.aniso_B[1][3]_esd_atom_site.aniso_U[1][3]_esd_atom_site_anisotrop.B[1][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#¦§¨©ª«¬­® The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.floats_snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_22_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[2][2]_esd_atom_site.aniso_B[2][2]_atom_site_anisotrop.B[2][2]_atom_site.aniso_B[2][2]_atom_site.aniso_U[2][2]_atom_site_anisotrop.B[2][2]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#°±²³´µ¶·¸¹º»¼u The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][2].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[2][2]_atom_site.aniso_B[2][2]_esd_atom_site_anisotrop.B[2][2]_esd_atom_site.aniso_B[2][2]_esd_atom_site.aniso_U[2][2]_esd_atom_site_anisotrop.B[2][2]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrixom#¾¿ÀÁÂÃÄÅÆ The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.float_sqnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_23_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[2][3]_esd_atom_site.aniso_B[2][3]_atom_site_anisotrop.B[2][3]_atom_site.aniso_B[2][3]_atom_site.aniso_U[2][3]_atom_site_anisotrop.B[2][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#ÈÉÊËÌÍÎÏÐÑÒÓÔu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[2][3].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[2][3]_atom_site.aniso_B[2][3]_esd_atom_site_anisotrop.B[2][3]_esd_atom_site.aniso_B[2][3]_esd_atom_site.aniso_U[2][3]_esd_atom_site_anisotrop.B[2][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusivematrix#ÖרÙÚÛÜÝÞ The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.float_sqnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nosiangstroms_squaredato_atom_site_aniso_U_33_si cif_core.dic2.0.1iso _atom_site_anisotrop.U[3][3]_esd_atom_site.aniso_B[3][3]_atom_site_anisotrop.B[3][3]_atom_site.aniso_B[3][3]_atom_site.aniso_U[3][3]_atom_site_anisotrop.B[3][3]associated_esdconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive matrix[1esdt#àáâãäåæçèéêëìu The standard uncertainty (estimated standard deviation) of _atom_site_anisotrop.U[3][3].a* floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_squaredcat  _atom_site_anisotrop.U[3][3]_atom_site.aniso_B[3][3]_esd_atom_site_anisotrop.B[3][3]_esd_atom_site.aniso_B[3][3]_esd_atom_site.aniso_U[3][3]_esd_atom_site_anisotrop.B[3][3]_esdassociated_valueconversion_constantconversion_constantalternate_exclusivealternate_exclusivealternate_exclusive]#îïðñòóôõd This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atoyeso_atom_site_aniso_label3] cif_core.dic2.0.1 _atom_site.idssoatom_site_anisotropn1on_ atom_site_ex _atom_site.idusi#÷øùúûüýþÿ< Pointer to _atom_site.pdbx_PDB_ins_code codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nosi!_atom_site_anisotrop.ndb_ins_code cif_rcsb.dic1.1|_atom_site.pdbx_PDB_ins_codeatom_site_anisotrops1ngs atom_site_atom_site.pdbx_PDB_ins_code#     - Pointer to _atom_site.pdbx_auth_alt_id.iatcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e_enote_atom_site.pdbx_auth_alt_idatom_site_anisotrop1 atom_site_atom_site.pdbx_auth_alt_id#( Pointer to _atom_site.auth_asym_idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*~(Unoh~&_atom_site_anisotrop.ndb_PDB_strand_idle cif_rcsb.dic1.1hmm_atom_site_auth_label _atom_site.auth_asym_ideatom_site_anisotropc1tes atom_siten t_atom_site.auth_asym_idm# !"#$%&'()*+) Pointer to _atom_site.auth_atom_idithatcode bchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ymmnoix&_atom_site_anisotrop.ndb_PDB_atom_nameoa cif_rcsb.dic1.19mm_atom_site_auth_label0_atom_site.auth_atom_idatom_site_anisotropq1 atom_siteiso_atom_site.auth_atom_id#-./0123456789:' Pointer to _atom_site.auth_comp_idpcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ersnont)_atom_site_anisotrop.ndb_PDB_residue_namexcl cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_comp_idatom_site_anisotrop1 atom_site_atom_site.auth_comp_id#<=>?@ABCDEFGHI/ Pointer to _atom_site.auth_seq_id+codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no'_atom_site_anisotrop.ndb_PDB_residue_noo cif_rcsb.dic1.1pmm_atom_site_auth_label2_atom_site.auth_seq_id2]atom_site_anisotrop21 atom_site_atom_site.auth_seq_id_c#KLMNOPQRSTUVWX) Pointer to _atom_site.label_alt_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* [2nont%_atom_site_anisotrop.ndb_label_alt_id  cif_rcsb.dic1.1 mm_atom_site_labelac_atom_site.label_alt_id atom_site_anisotrop^1um~ atom_site~ a_atom_site.label_alt_id #Z[\]^_`abcdefg) Pointer to _atom_site.label_asym_id thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*, bnoy &_atom_site_anisotrop.ndb_label_asym_idla cif_rcsb.dic1.1mmm_atom_site_label _atom_site.label_asym_idatom_site_anisotropq1ts  atom_sitetri_atom_site.label_asym_id#ijklmnopqrstuv* Pointer to _atom_site.label_atom_idatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[3]nosi&_atom_site_anisotrop.ndb_label_atom_idto cif_rcsb.dic1.1amm_atom_site_labelso_atom_site.label_atom_idatom_site_anisotropr1tan atom_siteant_atom_site.label_atom_id#xyz{|}~€‚ƒ„…( Pointer to _atom_site.label_comp_iducodeuchar Th)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ionno &_atom_site_anisotrop.ndb_label_comp_id cif_rcsb.dic1.1(mm_atom_site_label]+_atom_site.label_comp_idatom_site_anisotrops1are atom_site_atom_site.label_comp_id#‡ˆ‰Š‹ŒŽ‘’“”0 Pointer to _atom_site.label_seq_idintcnumb [+-]?[0-9]+nnoiv&_atom_site_anisotrop.ndb_label_seq_num cif_rcsb.dic1.1_atom_site.label_seq_idatom_site_anisotrop1 atom_site_atom_site.label_seq_id#–—˜™š›œžŸ ¡¢q Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids. h float innumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?xnoma1.01.0ic.1.0_atom_site_aniso_ratioat cif_core.dic2.0.1sep_atom_site.aniso_ratio_Aalternate_exclusive #¤¥¦§¨©ª«¬­®¯h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)])yes[_atom_site_aniso_type_symbol cif_core.dic2.0.1iso_atom_type.symboldicatom_site_anisotrop2 atom_typeiso_atom_type.symbole.a#±²³´µ¶·¸¹º»¼½Z The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|3]floatisonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onosd _atom_sites_Cartn_tran_matrix_11 cif_core.dic2.0.1luematrixst#¿ÀÁÂÃÄÅÆÇZ The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| floato _numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?`no-z _atom_sites_Cartn_tran_matrix_12 cif_core.dic2.0.1matrix#ÉÊËÌÍÎÏÐÑZ The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anodb _atom_sites_Cartn_tran_matrix_13 cif_core.dic2.0.1_lamatrixto#ÓÔÕÖרÙÚÛZ The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no;: _atom_sites_Cartn_tran_matrix_21 cif_core.dic2.0.1ropmatrixue#ÝÞßàáâãäåZ The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _atom_sites_Cartn_tran_matrix_22 cif_core.dic2.0.1matrix/\#çèéêëìíîïZ The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|rifloat_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _atom_sites_Cartn_tran_matrix_23 cif_core.dic2.0.1 Pmatrixm_#ñòóôõö÷øùZ The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|tofloatcomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno _atom_sites_Cartn_tran_matrix_31 cif_core.dic2.0.1matrix#ûüýþÿZ The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.a _atom_sites_Cartn_tran_matrix_32 cif_core.dic2.0.1matrix#     Z The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.Cartn_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|E floatartnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no t _atom_sites_Cartn_tran_matrix_33 cif_core.dic2.0.1 matrixan#c The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|yfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norm_atom_sites_Cartn_tran_vector_1n cif_core.dic2.0.1he vectorn # !c The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|tfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoar_atom_sites_Cartn_tran_vector_2o cif_core.dic2.0.1ranvectorin##$%&'()*+c The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The rotation matrix is defined in _atom_sites.Cartn_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3| floatcoonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onori_atom_sites_Cartn_tran_vector_3. cif_core.dic2.0.1on vector #-./012345Ú A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix _atom_sites.Cartn_transf_matrix[][].textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*xueno _atom_sites_Cartn_transform_axes cif_core.dic2.0.1*a parallel to x; b in the plane of y and z#789:;<=>?@M This data item is a pointer to _entry.id in the ENTRY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*es.yes  _entry.idlat atom_sites 1 entryCar _entry.id]. #BCDEFGHIJKZ The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| TfloatnmenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano  _atom_sites_fract_tran_matrix_11 cif_core.dic2.0.1n_tmatrix. #MNOPQRSTUZ The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| TfloatnmenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano  _atom_sites_fract_tran_matrix_12 cif_core.dic2.0.1n_tmatrix. #WXYZ[\]^_Z The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| TfloatnmenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano  _atom_sites_fract_tran_matrix_13 cif_core.dic2.0.1n_tmatrix. #abcdefghiZ The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| TfloatnmenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano  _atom_sites_fract_tran_matrix_21 cif_core.dic2.0.1n_tmatrix. #klmnopqrsZ The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|tefloatal numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno.  _atom_sites_fract_tran_matrix_22 cif_core.dic2.0.1es.matrixat#uvwxyz{|}Z The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| sfloat ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoor _atom_sites_fract_tran_matrix_23 cif_core.dic2.0.1atomatrixtr#€‚ƒ„…†‡Z The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|s floatatenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_non_ _atom_sites_fract_tran_matrix_31 cif_core.dic2.0.1 matrixs.#‰Š‹ŒŽ‘Z The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|tifloatom_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?'no*A _atom_sites_fract_tran_matrix_32 cif_core.dic2.0.1matrix#“”•–—˜™š›Z The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x1 translation is defined in _atom_sites.fract_transf_vector[]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3| cfloatactnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no t _atom_sites_fract_tran_matrix_33 cif_core.dic2.0.1 matrixan#žŸ ¡¢£¤¥` The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|floatonanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nons_atom_sites_fract_tran_vector_1C cif_core.dic2.0.1 vectorat#§¨©ª«¬­®¯` The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|float conumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norm_atom_sites_fract_tran_vector_2n cif_core.dic2.0.1he vectorn #±²³´µ¶·¸¹` The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in _atom_sites.Cartn_transform_axes. The 3x3 rotation is defined in _atom_sites.fract_transf_matrix[][]. |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|floatrdinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoio_atom_sites_fract_tran_vector_3a cif_core.dic2.0.1x1 vector d#»¼½¾¿ÀÁÂÃÒ This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. ***?aucodeuchares_)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.0.no_atom_sites_solution_hydrogens cif_core.dic2.0.1difmapvecmapheavydirectgeomdisperisomor" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methodsnme#ÅÆÇÈÉÊËÌÍÎÖ This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. ***33ucode uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]*[no([_atom_sites_solution_primary cif_core.dic2.0.1_trdifmapvecmapheavydirectgeomdisperisomor" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methodsn #ÐÑÒÓÔÕÖ×ØÙ This code identifies the method used to locate the non-hydrogen-atom sites not found by _atom_sites.solution_primary. *** This data item would not in general be used in a macromolecular data block. ***|21ucodeartuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no s_atom_sites_solution_secondary(( cif_core.dic2.0.1][0difmapvecmapheavydirectgeomdisperisomorm" difference Fourier mapreal-space vector searchheavy-atom methodstructure-invariant direct methodsinferred from neighbouring sitesanomalous-dispersion techniquesisomorphous structure methods #ÛÜÝÞßàáâãäp Additional information about the atomic coordinates not coded elsewhere in the CIF.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noat_atom_sites_special_details  cif_core.dic2.3|#æçèéêëìíu A description of special aspects of the modelling of atoms in alternative conformations.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* notr#ïðñòóâ The value of _atom_sites_alt.id must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier.s codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m_ayes &_atom_site.label_alt_id_atom_sites_alt_gen.alt_id_pdbx_atom_site_aniso_tls.label_alt_id  orientation 1molecule abc ?? #õö÷øùúûüŠ A description of special aspects of the ensemble structure generated from atoms with various alternative IDs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#þÿê The value of _atom_sites_alt_ens.id must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier..Ccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest_atom_sites_alt_gen.ens_id # n This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.]+codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_tryes3_atom_sites_alt.idatom_sites_alt_gen1atom_sites_alt_atom_sites_alt.id#   v This data item is a pointer to _atom_sites_alt_ens.id in the ATOM_SITES_ALT_ENS category. scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*areyesi_atom_sites_alt_ens.idaxatom_sites_alt_gen r2s datom_sites_alt_ensat_atom_sites_alt_ens.id[]#2 A code that identifies the footnote.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9]+yes+_atom_site.footnote_idab12????#!"#$%&'(X The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t_tnoix#*+,-.O Mass percentage of this atom type derived from chemical analysis.bfloat0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inotr0.00.0.0.0_atom_type_analytical_mass_% cif_core.dic2.0.1#0123456789* A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species.n textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* |xno _atom_type_description  cif_core.dic2.0.1al~ deuterium0.34Fe+0.66Ni ??|z#;<=>?@ABCDG Total number of atoms of this atom type in the unit cell.cint.numb [+-]?[0-9]+no00.0_atom_type_number_in_cell cif_core.dic2.0.1#FGHIJKLMNOH Formal oxidation state of this atom type in the structure.intanumb [+-]?[0-9]+_no[_0)/\8-8-8+-]88-8_atom_type_oxidation_number cif_core.dic2.0.1#QRSTUVWXYZ[h The effective intramolecular bonding radius in angstroms of this atom type.floatrphnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms5.00.00.05.05.00.0_atom_type_radius_bondfi cif_core.dic2.0.1ini#]^_`abcdefgh The effective intermolecular bonding radius in angstroms of this atom type.floationnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnotg angstroms5.00.00.05.05.00.0l-s_atom_type_radius_contactods cif_core.dic2.0.1inf#ijklmnopqrs{ The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.dfloatchanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_noec_atom_type_scat_Cromer_Mann_a10. cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c#uvwxyz{|}{ The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano _atom_type_scat_Cromer_Mann_a2 cif_core.dic2.0.1][ _atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_cn#€‚ƒ„…†‡{ The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno _atom_type_scat_Cromer_Mann_a3al cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_ci#‰Š‹ŒŽ‘{ The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.tfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no-]_atom_type_scat_Cromer_Mann_a4t. cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_cs#“”•–—˜™š›{ The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.`float-9*numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no??_atom_type_scat_Cromer_Mann_b1 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_co#žŸ ¡¢£¤¥{ The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoly_atom_type_scat_Cromer_Mann_b2 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c #§¨©ª«¬­®¯{ The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.ofloat atnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_atom_type_scat_Cromer_Mann_b3to cif_core.dic2.0.1if__atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b4_atom_type.scat_Cromer_Mann_c#±²³´µ¶·¸¹{ The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inof__atom_type_scat_Cromer_Mann_b4 cif_core.dic2.0.1_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_c[#»¼½¾¿ÀÁÂÃz The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.-rfloatrapnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnost_atom_type_scat_Cromer_Mann_c  cif_core.dic2.0.15.d_atom_type.scat_Cromer_Mann_a1_atom_type.scat_Cromer_Mann_a2_atom_type.scat_Cromer_Mann_a3_atom_type.scat_Cromer_Mann_a4_atom_type.scat_Cromer_Mann_b1_atom_type.scat_Cromer_Mann_b2_atom_type.scat_Cromer_Mann_b3_atom_type.scat_Cromer_Mann_b4#ÅÆÇÈÉÊËÌÍØ The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id.floatingnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _atom_type_scat_dispersion_imags cif_core.dic2.0.1. _atom_type.scat_dispersion_real #ÏÐÑÒÓÔÕÖ×Ò The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by _diffrn_radiation_wavelength.id..sfloatnn_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnoty_atom_type_scat_dispersion_realr cif_core.dic2.0.1r_M_atom_type.scat_dispersion_imag#ÙÚÛÜÝÞßàá• Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. Rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*. Ino.2!_atom_type_scat_dispersion_sources f cif_core.dic2.3.(International Tables Vol. IV Table 2.3.1#ãäåæçèéêëì² The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment.Crtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e.sno_M femtometresa_atom_type_scat_length_neutron cif_core.dic2.0.1#îïðñòóôõö} Reference to the source of the scattering factors or scattering lengths used for this atom type.X-rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ornoio_atom_type_scat_source  cif_core.dic2.0.1 )International Tables Vol. IV Table 2.4.6B#øùúûüýþÿ÷ A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended.Mtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _atom_type_scat_versus_stol_list cif_core.dic2.0.1#  € The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_type_symbolnn_ cif_core.dic2.0.1ato _atom_site.type_symbol_atom_site_anisotrop.type_symbol_chemical_conn_atom.type_symbol_chem_comp_atom.type_symbolCCu2+H(SDS)dummyFeNi?????#  c A date that the data block was created. The date format is yyyy-mm-dd.m yyyy-mm-dd char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] no _audit_creation_date cif_core.dic2.0.1s f 1990-07-12 # !I A description of how data were entered into the data block.oretextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nn_nope_audit_creation_method.s cif_core.dic2.0.1_Crspawned by the program QBEEM##$%&'()*+,o The value of _audit.revision_id must uniquely identify a record in the AUDIT list.rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he yesf_pdbx_audit.current_version rev1#./012345è A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nn_nope_audit_update_record cif_core.dic2.0.1sca%1990-07-15 Updated by the Co-editor1_a#789:;<=>?@° The address of an author of this data block. If there are multiple authors, _audit_author.address is looped with _audit_author.name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lesno C_audit_author_address  cif_core.dic2.0.1 Þ Department Institute Street City and postcode COUNTRY#BCDEFGHIJK5 The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cyesi_audit_author_name  cif_core.dic2.0.1 fo  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A ?????.2B#MNOPQRSTUVp This data item defines the order of the author's name in the list of audit authors.intMnumb [+-]?[0-9]+yesd123???o#XYZ[\]^‡ A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_audit_conform_dict_location cif_core.dic2.0.1 #`abcdefgw The string identifying the highest-level dictionary defining data names used in this file.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_tyyesp_audit_conform_dict_name cif_core.dic2.0.1#ijklmnopk The version number of the dictionary to which the current data block conforms. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes[_audit_conform_dict_version) cif_core.dic2.0.1#rstuvwxy| The mailing address of the author of the data block to whom correspondence should be addressed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*recnosc_audit_contact_author_addressype cif_core.dic2.0.1Þ Department Institute Street City and postcode COUNTRY#{|}~€‚ƒ„¡ The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno s_audit_contact_author_emails cif_core.dic2.0.1use name@host.domain.countrybm@iucr.orgr??\t#†‡ˆ‰Š‹ŒŽP The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nond_audit_contact_author_fax cif_core.dic2.0.1=*A 12(34)947733412()349477334to??rs#‘’“”•–—˜™š  The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s).terlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*syes _audit_contact_author_nameus cif_core.dic2.0.1er.  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.Ato?????ore#œžŸ ¡¢£¤¥ The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces.9linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noic_audit_contact_author_phone  cif_core.dic2.0.1 12(34)947733012()34947733012(34)9477330x5543???#§¨©ª«¬­®¯° The value of _audit_block.code associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesa_audit_link_block_code u cif_core.dic2.3 #²³´µ¶·¸¹w A textual description of the relationship of the referenced data block to the current one.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* chyese_audit_link_block_description  cif_core.dic2.3l#»¼½¾¿ÀÁÂK The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.int numb [+-]?[0-9]+hnooc11e .1 m#ÄÅÆÇÈÉÊI Unit-cell angle alpha of the reported structure in degrees.if_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noit90.0degrees 180.00.00.0 180.0180.00.0nd _cell_angle_alpha  cif_core.dic2.0.1_cell.angle_beta_cell.angle_gamma_cell.angle_alpha_esdassociated_esd cell_angleesd#ÌÍÎÏÐÑÒÓÔÕÖרÙÚÛÜj The standard uncertainty (estimated standard deviation) of _cell.angle_alpha. dfloatnennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no\{degreesZ_cell.angle_beta_esd_cell.angle_gamma_esd_cell.angle_alpha.0.associated_valuecell_angle_esd.O#ÞßàáâãäåæçH Unit-cell angle beta of the reported structure in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noau90.0degrees180.00.00.0180.0180.00.023_cell_angle_beta cif_core.dic2.0.1_cell.angle_alpha_cell.angle_gamma_cell.angle_beta_esdassociated_esd cell_angle esde#éêëìíîïðñòóôõö÷øùi The standard uncertainty (estimated standard deviation) of _cell.angle_beta.if_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_cell.angle_alpha_esd_cell.angle_gamma_esd _cell.angle_betaassociated_valuecell_angle_esd #ûüýþÿ     I Unit-cell angle gamma of the reported structure in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degreese180.00.00.0a180.0180.00.0 _cell_angle_gammas.  cif_core.dic2.0.1][ _cell.angle_alpha_cell.angle_beta_cell.angle_gamma_esdnfoassociated_esd cell_angleesd#            j The standard uncertainty (estimated standard deviation) of _cell.angle_gamma. bfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegreesa_cell.angle_alpha_esd_cell.angle_beta_esd_cell.angle_gamma associated_valuecell_angle_esd #        ! w A description of special aspects of the cell choice, noting possible alternative settings.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ofnor _cell_special_details  cif_core.dic2.0.1 ad.pseudo-orthorhombicstandard setting from 45 deg rotation around c fo?? ## $ % & ' ( ) * + , M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t_cyeso _entry.idif_cell1useentryame _entry.idtry#. / 0 1 2 3 4 5 6 7 ½ The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum.meninttnumb [+-]?[0-9]+lno 11 f.1 a_cell_formula_units_Zowe cif_core.dic2.0.1ber#9 : ; < = > ? @ A B d Unit-cell length a corresponding to the structure reported in angstroms.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0na.0.0_cell_length_awh cif_core.dic2.0.1sho_cell.length_b_cell.length_c_cell.length_a_esda associated_esdy  cell_lengthsesdn#D E F G H I J K L M N O P Q R S g The standard uncertainty (estimated standard deviation) of _cell.length_a.Ofloatn dnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_cell.length_b_esd_cell.length_c_esd_cell.length_aassociated_valuecell_length_esdh#U V W X Y Z [ \ ] ^ e Unit-cell length b corresponding to the structure reported in angstroms.llofloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no angstromshar0.00.0.;.0.0_cell_length_b cif_core.dic2.0.1tho_cell.length_a_cell.length_c_cell.length_b_esd94associated_esd4) cell_lengthesd#` a b c d e f g h i j k l m n o g The standard uncertainty (estimated standard deviation) of _cell.length_b. floatto numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoat angstromsblo_cell.length_a_esd_cell.length_c_esd_cell.length_b'`associated_valuecell_length_esdd#q r s t u v w x y z d Unit-cell length c corresponding to the structure reported in angstroms.floate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_, angstroms$%?0.00.0ch.0.0_cell_length_cde cif_core.dic2.0.1_cell.length_a_cell.length_b_cell.length_c_esdassociated_esd cell_lengthesd#| } ~  € ‚ ƒ „ … † ‡ ˆ ‰ Š ‹ g The standard uncertainty (estimated standard deviation) of _cell.length_c.pfloatompnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pno angstromsumb_cell.length_a_esd_cell.length_b_esd_cell.length_cassociated_valuecell_length_esd# Ž ‘ ’ “ ” • – ‰ To further identify unique axis if necessary. E.g., P 21 with an unique C axis will have 'C' in this field.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nd noel_cell.ndb_unique_axisore cif_rcsb.dic1.1#˜ ™ š › œ ž Ÿ œ The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.floata onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?|no[090.0degrees+0.00.0180.00.0180.0180.0_cell_reciprocal_angle_alpha cif_core.dic2.3n _cell.reciprocal_angle_alpha_esdassociated_esdanesde#¡ ¢ £ ¤ ¥ ¦ § ¨ © ª « ¬ ­ ® ¯ N The estimated standard deviation of _cell.reciprocal_angle_alpha.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noandegrees_cell.reciprocal_angle_alphaassociated_value#± ² ³ ´ µ ¶ · ¸ › The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degrees0.00.0180.0 0.0180.0180.0sti_cell_reciprocal_angle_beta  cif_core.dic2.3_cell.reciprocal_angle_beta_esd9associated_esd]+esd+#º » ¼ ½ ¾ ¿ À Á Â Ã Ä Å Æ Ç È M The estimated standard deviation of _cell.reciprocal_angle_beta.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degrees _cell.reciprocal_angle_betacassociated_value#Ê Ë Ì Í Î Ï Ð Ñ œ The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no b90.0degreesr0.00.0180.0y0.0180.0180.0for_cell_reciprocal_angle_gamma cif_core.dic2.3  _cell.reciprocal_angle_gamma_esdassociated_esdweesd_#Ó Ô Õ Ö × Ø Ù Ú Û Ü Ý Þ ß à á N The estimated standard deviation of _cell.reciprocal_angle_gamma.stfloattednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([degreese_cell.reciprocal_angle_gammaassociated_value#ã ä å æ ç è é ê î The reciprocal cell length (recip-a) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.sdfloat.lenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.00.0._cell_reciprocal_length_a cif_core.dic2.3 _cell.reciprocal_length_a_esdre associated_esd esds#ì í î ï ð ñ ò ó ô õ ö ÷ ø ù K The estimated standard deviation of _cell.reciprocal_length_a.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noenreciprocal_angstroms_cell.reciprocal_length_a associated_value#û ü ý þ ÿ   î The reciprocal cell length (recip-b) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.stfloattednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([reciprocal_angstroms0.00.00.0._cell_reciprocal_length_b0.0 cif_core.dic2.3_cell.reciprocal_length_b_esdassociated_esdngesd#         K The estimated standard deviation of _cell.reciprocal_length_b.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnooareciprocal_angstroms_cell.reciprocal_length_b][0associated_value#        î The reciprocal cell length (recip-c) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no reciprocal_angstroms0.00.0 r0.0._cell_reciprocal_length_calp cif_core.dic2.3l_cell.reciprocal_length_c_esdgleassociated_esd esd #    ! " # $ % & ' ( ) K The estimated standard deviation of _cell.reciprocal_length_c. floatmmanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noRereciprocal_angstroms_cell.reciprocal_length_c associated_value#+ , - . / 0 1 2 ¬ Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = _cell.length_a b = _cell.length_b c = _cell.length_c alpha = _cell.angle_alpha beta = _cell.angle_beta gamma = _cell.angle_gammafloatle_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+angstroms_cubedn0.00.0.0.0 _cell_volume cif_core.dic2.0.1 _cell.volume_esdassociated_esdesd#4 5 6 7 8 9 : ; < = > ? @ A e The standard uncertainty (estimated standard deviation) of _cell.volume.in float bynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoetangstroms_cubed  _cell.volumeassociated_value#C D E F G H I J M This data item is a pointer to _entry.id in the ENTRY category.llocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idcell_measurement1)([entry([e _entry.id#L M N O P Q R S T U ¯ The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoce kilopascals__cell_measurement_pressuremb cif_core.dic2.0.1][0_cell_measurement.pressure_esd?associated_esdgresd#W X Y Z [ \ ] ^ _ ` a b s The standard uncertainty (estimated standard deviation) of _cell_measurement.pressure.efloat. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noin kilopascals _cell_measurement.pressure associated_value#d e f g h i j k „ Description of the radiation used to measure the unit-cell data. See also _cell_measurement.wavelength.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _cell_measurement_radiation cif_core.dic2.0.1?(( neutronCu K\asynchrotron???]#m n o p q r s t u v µ The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items.intnumb [+-]?[0-9]+no_cell_measurement_reflns_usedand cif_core.dic2.0.1_an#x y z { | } ~  ‹ The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno ikelvinsr0.00.0 (.0.0_cell_measurement_temperaturerea cif_core.dic2.0.1win_cell_measurement.temp_esda associated_esd esdr# ‚ ƒ „ … † ‡ ˆ ‰ Š ‹ Œ Ž o The standard uncertainty (estimated standard deviation) of _cell_measurement.temp.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_akelvins_cell_measurement.tempassociated_value# ‘ ’ “ ” • – — m The maximum theta angle of reflections used to measure the unit cell in degrees.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees|90.00.00.0]+90.090.00.0_cell_measurement_theta_maxs cif_core.dic2.0.1 #™ š › œ ž Ÿ   ¡ ¢ £ m The minimum theta angle of reflections used to measure the unit cell in degrees. (floatcipnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no degrees*90.00.00.0 90.090.00.0V_cell_measurement_theta_ming cif_core.dic2.0.1s t#¥ ¦ § ¨ © ª « ¬ ­ ® ¯ ü The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH.floatcalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_cell_measurement_wavelength cif_core.dic2.0.1mat#± ² ³ ´ µ ¶ · ¸ ¹ º » b Miller index h of a reflection used for measurement of the unit cell._vintnumb [+-]?[0-9]+yes_cell_measurement_refln_index_h cif_core.dic2.0.1_cell_measurement_refln.index_k_cell_measurement_refln.index_l i miller_index#½ ¾ ¿ À Á Â Ã Ä Å Æ b Miller index k of a reflection used for measurement of the unit cell. int numb [+-]?[0-9]+ yes _cell_measurement_refln_index_ka cif_core.dic2.0.1 _cell_measurement_refln.index_h_cell_measurement_refln.index_l miller_index#È É Ê Ë Ì Í Î Ï Ð Ñ b Miller index l of a reflection used for measurement of the unit cell._eintnumb [+-]?[0-9]+yes_cell_measurement_refln_index_l cif_core.dic2.0.1_cell_measurement_refln.index_h_cell_measurement_refln.index_kvi miller_index#Ó Ô Õ Ö × Ø Ù Ú Û Ü k Theta angle for a reflection used for measurement of the unit cell in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degreesv90.00.00.0. 90.090.00.01_cell_measurement_refln_theta^2^ cif_core.dic2.0.1 + #Þ ß à á â ã ä å æ ç è   The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noThC18 H19 N7 O8 Se?ry.#ê ë ì í î ï ð @ Formula mass in daltons of the chemical component.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.01.0.1.0#ò ó ô õ ö ÷ ø J The value of _chem_comp.id must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base.ucodeuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes""-.*+_atom_site.label_comp_id_chem_comp_atom.comp_id_chem_comp_chir.comp_id_chem_comp_chir_atom.comp_id_chem_comp_plane.comp_id_chem_comp_plane_atom.comp_id_entity_poly_seq.mon_id_struct_ref_seq_dif.db_mon_id_pdbx_entity_nonpoly.comp_id_pdbx_chem_comp_descriptor.comp_id_pdbx_chem_comp_identifier.comp_id_pdbx_chem_comp_import.comp_id_pdbx_chem_comp_audit.comp_id_pdbx_chem_comp_feature.comp_id_pdbx_unobs_or_zero_occ_residues.auth_comp_id_pdbx_unobs_or_zero_occ_residues.label_comp_id_pdbx_unobs_or_zero_occ_atoms.auth_comp_id_pdbx_unobs_or_zero_occ_atoms.label_comp_idharALAVALDGC'`~????#ú û ü ý þ ÿ  ‚ A description of special aspects of the generation of the coordinates for the model of the component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nitno $geometry idealized but not minimized#       A pointer to an external reference file from which the atomic description of the component is taken.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nnot #   K The source of the coordinates for the model of the component.rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noicCSD entry ABCDEFbuilt using Quanta/Charmm??_e#       « A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer.9textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*elvnoiodinated basephosphorylated amino acidbrominated basemodified amino acidglycosylated amino acid?????#       H A description of special details of a nonstandard monomer.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no]+#! " # $ % I 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and _chem_comp.mon_nstd_details data items.ucodeuchar0.0)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_menothnononyesy.the monomer is nonstandardabbreviation for "no"the monomer is standardabbreviation for "yes"#' ( ) * + , - . ² The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*notyrosinecytosine??#0 1 2 3 4 5 6 4 The identifier for the parent component of the nonstandard component. May be be a comma separated list if this component is derived from multiple components. Items in this indirectly point to _chem_comp.id in the CHEM_COMP category.ulineceluchar_re/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lno#8 9 : ; < - The full name of the component. folinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no+ alaninevalineadeninecytosine????#> ? @ A B C D 9 The total number of atoms in the component.intnumb [+-]?[0-9]+no 11er.1re#F G H I J K L @ The number of non-hydrogen atoms in the component.intenumb [+-]?[0-9]+fnovi11_i.1#N O P Q R S T ¸ For standard polymer components, the one-letter code for the component. If there is not a standard one-letter code for this component, or if this is a non-polymer component, the one-letter code should be given as 'X'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component.uchar1uchar[+]?[A-Za-z0-9]noABRNDCQEZGHILKMFPSTWYVUOX "  !   alanine or adenineambiguous asparagine/aspartic acidarginineasparagineaspartic acidcysteine or cystine or cytosineglutamineglutamic acidambiguous glutamine/glutamic acidglycine or guaninehistidineisoleucineleucinelysinemethioninephenylalanineprolineserinethreonine or thyminetryptophantyrosinevalineuracilwaterother #V W X Y Z [ \ % A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition.=*Acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#^ _ ` a b ? A serial number used by PDB in the FORMUL record.intnumb [+-]?[0-9]++no]+_chem_comp.ndb_component_no cif_rcsb.dic1.13 #d e f g h i j k l m ™ The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams. thintcnumb [+-]?[0-9]+ono 0 F#o p q r s t x This data item identifies the source of the ideal coordinates in the component definition. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m.cnom_#v w x y z ] This data item identifies if ideal coordinates are missing in this definition. t.cucodehemuchar.co)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d_pnoorN_reYNom0ideal coordinates are not provided or incompleteideal coordinates are providedar#| } ~  € ‚ ƒ 3 Date component was added to database. yyyy-mm-ddA char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] noat#… † ‡ ˆ ‰ ˆ This data item identifies the PDB database code from which the heavy atom model coordinates were obtained.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*xnoer#‹ Œ Ž ‚ This data item provides additional details about the model coordinates in the component definition. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oornor #‘ ’ “ ” • ] This data item identifies if model coordinates are missing in this definition. ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noN YNpt0model coordinates are not provided or incompletemodel coordinates are provideden#— ˜ ™ š › œ ž r For nonstandard components a text description of modification of the parent component.o linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$_chem_comp.rcsb_modification_details cif_rcsb.dic1.1ATP#  ¡ ¢ £ ¤ ¥ ¦ § ¨ © / Date component was last modified. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no#« ¬ ­ ® ¯ d This data item identifies the deposition site that processed this chemical component defintion.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nstnodaMSDPDBJRCSB???#± ² ³ ´ µ ¶ · P This data item holds the current release status for the component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noRELHOLDHPUBOBSDEL 6ReleasedOn hold until yyyy-mm-ddOn hold until publicationEntry has been obsoleted and replaced by another entryEntry has been deletedsta#¹ º » ¼ ½ ¾ ¿ o Identifies the _chem_comp.id of the component that has replaced this component. ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ompnoheq11tvx ??en#Á Â Ã Ä Å Æ Ç » Identifies the _chem_comp.id's of the components which have been replaced by this component. Multiple id codes should be separated by commas.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noq11tvx,atv??Th#É Ê Ë Ì Í Î Ï D The list of subcomponents contained in this component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noTSM DPH HIS CHF EMR? #Ñ Ò Ó Ô Õ Ö × - Synonym list for the component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chem_comp.ndb_synonyms- cif_rcsb.dic1.1.ATPe#Ù Ú Û Ü Ý Þ ß à á â 7 A preliminary classification used by PDB.uline uchar st/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noth#ä å æ ç è À For standard polymer components, the three-letter code for the component. If there is not a standard three-letter code for this component, or if this is a non-polymer component, the three-letter code should be given as 'UNK'. This code may be preceded by a '+' character to indicate that the component is a modification of a standard component.uchar3uchar'[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?unogi%ALAARGASNASPASXCYSGLNGLUGLYGLXHISILELEULYSMETPHEPROSERTHRTRPTRYVAL1MA5MCOMC1MG2MGM2G7MG0MGH2U5MUPSUACEFORHOHUNKu% " !    alaninearginineasparagineaspartic acidambiguous asparagine/aspartic acidcysteineglutamineglutamic acidglycineambiguous glutamine/glutamic acidhistidineisoleucineleucinelysinemethioninephenylalanineprolineserinethreoninetryptophantyrosinevaline1-methyladenosine5-methylcytosine2(prime)-O-methylcytodine1-methylguanosineN(2)-methylguanosineN(2)-dimethylguanosine7-methylguanosine2(prime)-O-methylguanosinedihydrouridineribosylthymidinepseudouridineacetic acidformic acidwaterother#ê ë ì í î ï ð . For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap.inulineassuchar co/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyesl_chem_comp_link.type_comp_1_chem_comp_link.type_comp_2-]   D-peptide linkingL-peptide linkingD-peptide NH3 amino terminusL-peptide NH3 amino terminusD-peptide COOH carboxy terminusL-peptide COOH carboxy terminusDNA linkingRNA linkingDNA OH 5 prime terminusRNA OH 5 prime terminusDNA OH 3 prime terminusRNA OH 3 prime terminusD-saccharide 1,4 and 1,4 linkingL-saccharide 1,4 and 1,4 linkingD-saccharide 1,4 and 1,6 linkingL-saccharide 1,4 and 1,6 linkingL-saccharideD-saccharidesaccharidenon-polymerpeptide linkingpeptide-likeotherh???????????????????????#ò ó ô õ ö ÷ ø ù Á The ID of the first of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.e catcodeddchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9]?yes[_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_atom.atom_idchem_comp_angle1chem_comp_atom_chem_comp_atom.atom_id#û ü ý þ ÿ       The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.eatcodeetchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* deyes_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_3_chem_comp_atom.atom_id chem_comp_angle2chem_comp_atom_chem_comp_atom.atom_id#      Á The ID of the third of the three atoms that define the angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category. coatcodeprchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_atom.atom_idrchem_comp_angle 3scrchem_comp_atomof_chem_comp_atom.atom_idp#           d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_idschem_comp_angle1dchem_comp_atom-9_chem_comp_atom.comp_id[# ! " # $ % & ' ( ˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.float&<>numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees180.00.00.0180.0180.00.0 _chem_comp_angle.value_angle_esdassociated_esdesd #* + , - . / 0 1 2 3 4 u The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_angle.ld floattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees180.00.00.0180.0180.00.0_chem_comp_angle.value_angleassociated_value#6 7 8 9 : ; < = > ?  The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3.floathe numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Mno c angstromspar0.00.0.0.0_chem_comp_angle.value_dist_esd{associated_esd|^esd#A B C D E F G H I J K t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noF  angstroms0.00.0.0.0_chem_comp_angle.value_distassociated_value#M N O P Q R S T U V ¿ An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no #X Y Z [ \ § The value of _chem_comp_atom.atom_id must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier.aatcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes _atom_site.label_atom_id_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3_chem_comp_bond.atom_id_1_chem_comp_bond.atom_id_2_chem_comp_chir.atom_id_chem_comp_chir_atom.atom_id_chem_comp_plane_atom.atom_id_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4#^ _ ` a b c ” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.intbnumb [+-]?[0-9]+inole0ine8-8-8lal88-81-1afor an ammonium nitrogenfor a chloride ione)#e f g h i j k l m n d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_angle.comp_id_chem_comp_bond.comp_id_chem_comp_tor.comp_id_chem_comp_tor_value.comp_idorm _chem_comp.ide tchem_comp_atomin2mer chem_compsom _chem_comp.id(or#p q r s t u v w x y z Ñ The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.arifloat4 lnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoki angstromsacc_chem_comp_atom.model_Cartn_y_chem_comp_atom.model_Cartn_z!_chem_comp_atom.model_Cartn_x_esdassociated_esdcartesian_coordinateesd#| } ~  € ‚ ƒ „ … † v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x.r float_atnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno[  angstroms~!@!!_chem_comp_atom.model_Cartn_y_esd_chem_comp_atom.model_Cartn_z_esdm__chem_comp_atom.model_Cartn_xp_aassociated_valuecartesian_coordinate_esd#ˆ ‰ Š ‹ Œ Ž ‘ Ñ The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.om_floatchenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_a angstroms _chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_z!_chem_comp_atom.model_Cartn_y_esdassociated_esdcartesian_coordinateesdf#“ ” • – — ˜ ™ š › œ v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y.hefloatatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nocr angstroms_at!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_z_esd_chem_comp_atom.model_Cartn_yassociated_valuecartesian_coordinate_esd#Ÿ   ¡ ¢ £ ¤ ¥ ¦ § ¨ Ñ The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.prefloates.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9] angstroms_chem_comp_atom.model_Cartn_x_chem_comp_atom.model_Cartn_y!_chem_comp_atom.model_Cartn_z_esdassociated_esdcartesian_coordinateesd#ª « ¬ ­ ® ¯ ° ± ² ³ ´ v The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z.float+)[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms!!_chem_comp_atom.model_Cartn_x_esd_chem_comp_atom.model_Cartn_y_esd_v_chem_comp_atom.model_Cartn_z associated_valuecartesian_coordinate_esd#¶ · ¸ ¹ º » ¼ ½ ¾ ¿ 7 The partial charge assigned to this atom. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnogl#Á Â Ã Ä Å ; Atom name alignment offset in PDB atom field.lint{numb [+-]?[0-9]+no#Ç È É Ê Ë ¿ An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.)atcode9]char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#Í Î Ï Ð Ñ ¿ An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.eucodelliuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no.;#Ó Ô Õ Ö × 1 A flag indicating an aromatic atom. ucode vaucharcom)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no iYN iYes - an aromatic atomNo - not an aromatic atom#Ù Ú Û Ü Ý Þ ß  The atom identifier in the subcomponent where a larger component has been divided subcomponents.atcode:"char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noCBCACG???o#á â ã ä å æ ç … The component identifier for the subcomponent where a larger component has been divided subcomponents.cheucodeom_uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noHISPRO??#é ê ë ì í î ï / A flag indicating a leaving atom.bucodeuchar]+i)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noYNYes - a leaving atomNo - not a leaving atom#ñ ò ó ô õ ö ÷ Ž An alternative x component of the coordinates for this atom in this component specified as orthogonal angstroms. float)/\numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enod. angstroms_to((_chem_comp_atom.pdbx_model_Cartn_y_ideal_chem_comp_atom.pdbx_model_Cartn_z_idealcartesian_coordinate#ù ú û ü ý þ ÿ Ž An alternative y component of the coordinates for this atom in this component specified as orthogonal angstroms. l floate cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no s angstroms in((_chem_comp_atom.pdbx_model_Cartn_x_ideal_chem_comp_atom.pdbx_model_Cartn_z_idealcartesian_coordinate#       Ž An alternative z component of the coordinates for this atom in this component specified as orthogonal angstroms. tnfloatchenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms ((_chem_comp_atom.pdbx_model_Cartn_x_ideal_chem_comp_atom.pdbx_model_Cartn_y_idealcartesian_coordinate#      8 Ordinal index for the component atom list.int+numb [+-]?[0-9]+no!@#     K The chiral configuration of the atom that is a chiral center.ucode uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noRSNh#$rectus - right handed configurationsinister - left handed configurationnones#      p This data item assigns the atom to a substructure of the component, if appropriate.ucode ucharine)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nom_mainsidebasephossugarnone[0- main chain of an amino acidside chain of an amino acidbase of a nucleic acidphosphate of a nucleic acidsugar of a nucleic acidnot appropriate for this monomern_#" # $ % & ' ( h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odeyese_atom_type.symbolumbchem_comp_atom?|1][0 atom_type)])_atom_type.symbol#* + , - . / 0 1 2 3 ¾ The ID of the first of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeso_chem_comp_bond.atom_id_2ngs_chem_comp_atom.atom_id chem_comp_bondme1coochem_comp_atom _chem_comp_atom.atom_idi#5 6 7 8 9 : ; < = > ? ¿ The ID of the second of the two atoms that define the bond. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yyese_chem_comp_bond.atom_id_1_chem_comp_atom.atom_idtchem_comp_bond2 chem_comp_atom_chem_comp_atom.atom_id#A B C D E F G H I J K d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode]*[uchar][0)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ngsyes_chem_comp_atom.comp_idachem_comp_bondchem_comp_bond12hechem_comp_atomchem_comp_atom_chem_comp_atom.comp_id_chem_comp_atom.comp_id#M N O P Q R S T U V 1 A flag indicating an aromatic bond.loaucodeumbuchar0-9)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]?[noYNYes - an aromatic bondNo - not an aromatic bond#X Y Z [ \ ] ^ 8 Ordinal index for the component bond list.intnumb [+-]?[0-9]+no#` a b c d @ Stereochemical configuration across a double bond.ucodeistucharg )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noEZN/zusammen for togetherentgegen for oppositenone#f g h i j k l ¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.floatllinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_comp_bond.value_dist_esdassociated_esdesd#n o p q r s t u v w x s The standard uncertainty (estimated standard deviation) of _chem_comp_bond.value_dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no  angstromsent0.00.0mp.0.0_chem_comp_bond.value_dists associated_value#z { | } ~  € ‚ ƒ ® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.enucodee sucharher)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*vidnoonsingsingdoubtripquadarompolydelopi-z  single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#… † ‡ ˆ ‰ Š ‹ Œ K The chiral configuration of the atom that is a chiral centre.ucodeucharng )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noRSabsolute configuration Rabsolute configuration S#Ž ‘ ’ “ ” ¯ The ID of the atom that is a chiral centre. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcode_achar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ealyest_chem_comp_atom.atom_idchem_comp_chir2chem_comp_atom_chem_comp_atom.atom_id#– — ˜ ™ š › œ ž Ÿ d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode9]+uchar]?[)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesa _chem_comp.idx_ichem_comp_chirbx1rtn chem_compart _chem_comp.id #¡ ¢ £ ¤ ¥ ¦ § ¨ © ª x The value of _chem_comp_chir.id must uniquely identify a record in the CHEM_COMP_CHIR list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]*[yes[_chem_comp_chir_atom.chir_id#¬ ­ ® ¯ ° ± o The total number of atoms bonded to the atom specified by _chem_comp_chir.atom_id.intnumb [+-]?[0-9]+ nona#³ ´ µ ¶ · v The number of non-hydrogen atoms bonded to the atom specified by _chem_comp_chir.atom_id.onintonumb [+-]?[0-9]+tno#¹ º » ¼ ½ ™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*theno ssignnosign match magnitude and signmatch magnitude only#¿ À Á Â Ã Ä Å < The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_comp_chir.atom_id to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross productfloate bnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noCHangstroms_cubed _chem_comp_chir.volume_three_esdassociated_esd%?esd9#Ç È É Ê Ë Ì Í Î Ï u The standard uncertainty (estimated standard deviation) of _chem_comp_chir.volume_three.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?wnoatangstroms_cubed _chem_comp_chir.volume_threeassociated_value#Ñ Ò Ó Ô Õ Ö × Ø ° The ID of an atom bonded to the chiral atom. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp_atom.atom_idchem_comp_chir_atom 2 pochem_comp_atom i_chem_comp_atom.atom_idc#Ú Û Ü Ý Þ ß à á â ã n This data item is a pointer to _chem_comp_chir.id in the CHEM_COMP_CHIR category.mpcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_chir.idchem_comp_chir_atom3chem_comp_chir_chem_comp_chir.idat#å æ ç è é ê ë ì í î d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.id inchem_comp_chir_atoml1 chem_comp _chem_comp.id#ð ñ ò ó ô õ ö ÷ ø ù ¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.floatusanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#û ü ý þ ÿ u A description of special aspects of a link between chemical components in the structure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ateyesd _chem_link.id chem_comp_linklu3 chem_link _chem_link.id+)[#     Å The type of the first of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category. Thulineshoucharas /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyes _chem_comp.typeschem_comp_link 1.en chem_comp_chem_comp.type_#Æ The type of the second of the two components joined by the link. This data item is a pointer to _chem_comp.type in the CHEM_COMP category.ulineuchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hyesn_chem_comp.typetchem_comp_link.2cod chem_compng _chem_comp.type\# !"#$%&'d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar Th)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesd _chem_comp.id tochem_comp_planed1  chem_compOMP _chem_comp.id#)*+,-./012z The value of _chem_comp_plane.id must uniquely identify a record in the CHEM_COMP_PLANE list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes_chem_comp_plane_atom.plane_idte#4567895 The total number of atoms in the plane.intnumb [+-]?[0-9]+ono#;<=>?< The number of non-hydrogen atoms in the plane.intrnumb [+-]?[0-9]+Mnot.#ABCDE¬ The ID of an atom involved in the plane. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodecichar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp_atom.atom_idchem_comp_plane_atom2chem_comp_atom_chem_comp_atom.atom_id#GHIJKLMNOPd This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.idchem_comp_plane_atom1whe chem_compume _chem_comp.id #RSTUVWXYZ[q This data item is the standard deviation of the out-of-plane distance for this atom. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#]^_`abp This data item is a pointer to _chem_comp_plane.id in the CHEM_COMP_PLANE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _chem_comp_plane.id chem_comp_plane_atom3 frchem_comp_planey_chem_comp_plane.idc#defghijklm× The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.aatcodembchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]?[yes_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_comp_atom.atom_id chem_comp_tor 1chem_comp_atom_chem_comp_atom.atom_id#opqrstuvwxyØ The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_3_chem_comp_tor.atom_id_4_chem_comp_atom.atom_id  chem_comp_torite2intchem_comp_atomat_chem_comp_atom.atom_idM#{|}~€‚ƒ„…× The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mp_yest_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_4_chem_comp_atom.atom_id chem_comp_torche3ir.chem_comp_atomch_chem_comp_atom.atom_idm#‡ˆ‰Š‹ŒŽ‘Ø The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesm_chem_comp_tor.atom_id_1_chem_comp_tor.atom_id_2_chem_comp_tor.atom_id_3_chem_comp_atom.atom_id chem_comp_tor4chem_comp_atom_chem_comp_atom.atom_idu#“”•–—˜™š›œd This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_id chem_comp_tor1chem_comp_atom_chem_comp_atom.comp_idt#Ÿ ¡¢£¤¥¦§¨v The value of _chem_comp_tor.id must uniquely identify a record in the CHEM_COMP_TOR list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesh_chem_comp_tor_value.tor_idl#ª«¬­®¯µ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cyesodegrees 180.0-180.0-180.0Thi180.0180.0-180.0_chem_comp_tor_value.angle_esd associated_esdesd#±²³´µ¶·¸¹º»s The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.angle.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dyes degreese180.0-180.0-180.0 180.0180.0-180.0_chem_comp_tor_value.angleEMassociated_value#½¾¿ÀÁÂÃÄÅÆs This data item is a pointer to _chem_comp_atom.comp_id in the CHEM_COMP_ATOM category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_comp_atom.comp_id chem_comp_tor_valuei1M_Cchem_comp_atomeg_chem_comp_atom.comp_ida#ÈÉÊËÌÍÎÏÐÑÚ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no  angstromsof 0.00.0 i.0.0_chem_comp_tor_value.dist_esd]+Massociated_esdesd#ÓÔÕÖרÙÚÛÜÝr The standard uncertainty (estimated standard deviation) of _chem_comp_tor_value.dist. floatCOMnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no angstroms0.00.0om.0.0_chem_comp_tor_value.distassociated_value#ßàáâãäåæçèl This data item is a pointer to _chem_comp_tor.id in the CHEM_COMP_TOR category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*}'`yesz_chem_comp_tor.idchem_comp_tor_value2_pl chem_comp_tor_chem_comp_tor.idche#êëìíîïðñòóu A description of special aspects of a link between chemical components in the structure.is textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][0no[e#õö÷øùo The value of _chem_link.id must uniquely identify each item in the CHEM_LINK list.dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes:_chem_link_angle.link_id_chem_link_bond.link_id_chem_link_chir.link_id_chem_link_plane.link_id_chem_link_tor.link_id_chem_comp_link.link_id_entity_link.link_idpeptideoligosaccharide 1,4DNA???#ûüýþÿ• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.harucode(),uchar~!@)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_t_chem_link_angle.atom_2_comp_id_chem_link_angle.atom_3_comp_idco12dthe atom is in component 1the atom is in component 2#   • This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link.ataucodeintucharomp)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*M cno_chem_link_angle.atom_1_comp_id_chem_link_angle.atom_3_comp_id-]12sthe atom is in component 1the atom is in component 2# • This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link. ucode IDuchar of)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _chem_link_angle.atom_1_comp_id_chem_link_angle.atom_2_comp_ide 12 Cthe atom is in component 1the atom is in component 2#n The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_1_comp_id). codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*theyes _chem_link_angle.atom_id_2_chem_link_angle.atom_id_3# !"#$´ The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_2_comp_id).codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hemyes_chem_link_angle.atom_id_1_chem_link_angle.atom_id_3#&'()*+m The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by _chem_comp_link.type_comp_1 (or _chem_comp_link.type_comp_2, where the appropriate data item is indicated by the value of _chem_comp_angle.atom_3_comp_id).codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n ayesa_chem_link_angle.atom_id_1_chem_link_angle.atom_id_2#-./012d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dyes _chem_link.idchem_link_angle1 chem_link _chem_link.id#456789:;<=˜ The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.float-18numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_vdegrees180.00.00.0180.0180.00.0 _chem_link_angle.value_angle_esdassociated_esdesd#?@ABCDEFGHIu The standard uncertainty (estimated standard deviation) of _chem_link_angle.value_angle._vafloatM_CnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees180.00.00.0180.0180.00.0_chem_link_angle.value_angleassociated_value#KLMNOPQRST The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_angle.atom_id_1 and _chem_comp_angle.atom_id_3.floatorsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnor, angstroms 0.00.0ti.0.0_chem_link_angle.value_dist_esd associated_esde esdc#VWXYZ[\]^_`t The standard uncertainty (estimated standard deviation) of _chem_comp_angle.value_dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_link_angle.value_disteassociated_value#bcdefghijk• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_chem_link_bond.atom_2_comp_id 12emthe atom is in component 1the atom is in component 2#mnopqrst­ This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ecino o_chem_link_bond.atom_1_comp_idal12 tthe atom is in component 1the atom is in component 2#vwxyz{|}ô The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nd.yesm_chem_link_bond.atom_id_2e.l#€‚ƒ„Ý The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_bond.atom_id_1)/\#†‡ˆ‰Š‹d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.id Thchem_link_bond w1om  chem_link fi _chem_link.id th#Ž‘’“”•–¬ The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0 d.0.0_chem_link_bond.value_dist_esdt associated_esdseesd #˜™š›œžŸ ¡¢s The standard uncertainty (estimated standard deviation) of _chem_link_bond.value_dist.hfloatcomnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_link_bond.value_distrsassociated_value#¤¥¦§¨©ª«¬­® The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.ucodeuchar)/\)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_asingsingdoubtripquadarompolydelopi  single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#¯°±²³´µ¶­ This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link. itucode uchard b)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no12the atom is in component 1the atom is in component 2#¸¹º»¼½¾K The chiral configuration of the atom that is a chiral centre.Ducode ofucharoms)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ithnousRS cabsolute configuration Rabsolute configuration S#ÀÁÂÃÄÅÆå The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#ÈÉÊËÌx The value of _chem_link_chir.id must uniquely identify a record in the CHEM_LINK_CHIR list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_chir_atom.chir_id#ÎÏÐÑÒÓd This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.id0.0chem_link_chir0.1 chem_linkk_a _chem_link.id#ÕÖרÙÚÛÜÝÞo The total number of atoms bonded to the atom specified by _chem_link_chir.atom_id. intenumb [+-]?[0-9]+no_C#àáâãäv The number of non-hydrogen atoms bonded to the atom specified by _chem_link_chir.atom_id.intnumb [+-]?[0-9]+no#æçèéê™ A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only. ucodengluchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[0-no]+signnosign[+match magnitude and signmatch magnitude only#ìíîïðñò< The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by _chem_link_chir.atom_id to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by _chem_link_chir.atom_id to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by _chem_link_chir.atom_id to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross productfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnothangstroms_cubed2 _chem_link_chir.volume_three_esdassociated_esdesd#ôõö÷øùúûüu The standard uncertainty (estimated standard deviation) of _chem_link_chir.volume_three.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoalangstroms_cubed_chem_link_chir.volume_threeassociated_value#þÿ¾ This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link.s ucoden tuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][_no/\12-zthe atom is in component 1the atom is in component 2#     æ The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*esyese#n This data item is a pointer to _chem_link_chir.id in the CHEM_LINK_CHIR category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*a-zyes_chem_link_chir.idlichem_link_chir_atomo1chem_link_chirfi_chem_link_chir.id#¹ The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0 d# !"#$%z The value of _chem_link_plane.id must uniquely identify a record in the CHEM_LINK_PLANE list.ercodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*aluyes_chem_link_plane_atom.plane_id-9#'()*+,d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.idue chem_link_plane 1t f chem_link  _chem_link.idiat#./012345675 The total number of atoms in the plane.intgnumb [+-]?[0-9]+no#9:;<=< The number of non-hydrogen atoms in the plane.intnumb [+-]?[0-9]+no#?@ABC± This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link.entucode inuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no12the atom is in component 1the atom is in component 2#EFGHIJKâ The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ceyes #MNOPQp This data item is a pointer to _chem_link_plane.id in the CHEM_LINK_PLANE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_plane.idchem_link_plane_atom1 chem_link_planen_chem_link_plane.idn#STUVWXYZ[\• This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.ucodeuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nk.noCH_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_4_comp_id]12sthe atom is in component 1the atom is in component 2#^_`abcde• This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link.d. ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_3_comp_id_chem_link_tor.atom_4_comp_id12 the atom is in component 1the atom is in component 2#ghijklmn• This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link.iraucodeld uchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n, noit_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_4_comp_id12the atom is in component 1the atom is in component 2#pqrstuvw• This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link.droucode uchar~ =)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*istnoth_chem_link_tor.atom_1_comp_id_chem_link_tor.atom_2_comp_id_chem_link_tor.atom_3_comp_id 12_Cthe atom is in component 1the atom is in component 2#yz{|}~€  The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9]yes_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4#‚ƒ„…†‡ The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.cucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_tor.atom_id_1_chem_link_tor.atom_id_3_chem_link_tor.atom_id_4#‰Š‹ŒŽ  The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_chem_link_tor.atom_id_1_chem_link_tor.atom_id_2_chem_link_tor.atom_id_4#‘’“”• The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n tyes _chem_link_tor.atom_id_1_chem_link_tor.atom_id_2_chem_link_tor.atom_id_3#—˜™š›œv The value of _chem_link_tor.id must uniquely identify a record in the CHEM_LINK_TOR list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*stiyesa_chem_link_tor_value.tor_id #žŸ ¡¢£d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.id chem_link_tor 1 Th chem_linklin _chem_link.idely#¥¦§¨©ª«¬­®µ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gyesdegreesr180.0-180.0-180.0%A-180.0180.0-180.0_chem_link_tor_value.angle_esdplassociated_esdesd #°±²³´µ¶·¸¹ºs The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.angle.]floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesdegrees180.0-180.0-180.0180.0180.0-180.0_chem_link_tor_value.angleassociated_value#¼½¾¿ÀÁÂÃÄÅÙ A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.thefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no angstroms0.00.0.0.0_chem_link_tor_value.dist_esdassociated_esdesd#ÇÈÉÊËÌÍÎÏÐÑr The standard uncertainty (estimated standard deviation) of _chem_link_tor_value.dist.infloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_chem_link_tor_value.distassociated_value#ÓÔÕÖרÙÚÛÜl This data item is a pointer to _chem_link_tor.id in the CHEM_LINK_TOR category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atoyes]_chem_link_tor.idchem_link_tor_valueh1 in chem_link_tor_chem_link_tor.id#ÞßàáâãäåæçÛ Necessary conditions for the assignment of _chemical.absolute_configuration are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no d _chemical_absolute_configuration cif_core.dic2.3ormadrmadsynunk.db6I absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration absolute configuration established by anomalous-dispersion effects in diffraction measurements on the crystal absolute configuration established by the structure determination of a compound containing a chiral reference molecule of known absolute configuration and confirmed by anomalous-dispersion effects in diffraction measurements on the crystal absolute configuration has not been established by anomalous-dispersion effects in diffraction measurements on the crystal. The enantiomer has been assigned by reference to an unchanging chiral centre in the synthetic procedure absolute configuration is unknown, there being no firm chemical evidence for its assignment to hand and it having not been established by anomalous-dispersion effects in diffraction measurements on the crystal. An arbitrary choice of enantiomer has been madeinapplicable #éêëìíîïðñò  Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noTh_chemical_compound_sourceoms cif_core.dic2.0.1 -From Norilsk (USSR)Extracted from the bark of Cinchona Naturalis?? #ôõö÷øùúûüýM This data item is a pointer to _entry.id in the ENTRY category.k_tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idchemical1entry _entry.id#ÿk The temperature in kelvins at which the crystalline solid changes to a liquid. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_chemical_melting_pointh cif_core.dic2.0.1 #    ± A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.0-9float]*[numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0-kelvins0.00.0-10.0._chemical_melting_point_gt cif_core.dic2.3_chemical.melting_point alternate# !"¢ A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. _chemical.melting_point should always be used in preference to these two items whenever possible.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoetkelvins 0.00.0io0.0._chemical_melting_point_ltss cif_core.dic2.3c_chemical.melting_pointy alternateche#$%&'()*+,-./0C Trivial name by which the compound is commonly known. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ce nogr_chemical_name_commonnce cif_core.dic2.0.1 be1-bromoestradiol#23456789:;´ Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also _chemical.compound_source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_mineral cif_core.dic2.0.1 Th chalcopyrite#=>?@ABCDEFx Commonly used structure-type name. Usually only applied to minerals or inorganic compounds.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_structure_type cif_core.dic2.0.1 perovskitesphaleriteA15m???h#HIJKLMNOPQD IUPAC or Chemical Abstracts full name of the compound.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_name_systematic cif_core.dic2.0.1)1-bromoestra-1,3,5(10)-triene-3,17\b-dioless#STUVWXYZ[\– The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no-d_chemical_optical_rotation  cif_core.dic2.3a&[\a]^25^~D~ = +108 (c = 3.42, CHCl~3~) #^_`abcdefgb A free-text description of the biological properties of the material. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _chemical_properties_biologicalb cif_core.dic2.3 Û;f: diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) weakly potent lipoxygenase nonredox inhibitor no influenza A virus sialidase inhibitory and plaque reduction activities low toxicity against Drosophila melanogasterrat????? #ijklmnopqrG A free-text description of the physical properties of the material. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _chemical_properties_physical  cif_core.dic2.3   air-sensitivemoisture-sensitivehygroscopicdeliquescentoxygen-sensitivephoto-sensitivepyrophoricsemiconductorferromagnetic at low temperatureparamagnetic and thermochromic ?????????? #tuvwxyz{|}G The temperature in kelvins at which the solid decomposes.ufloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)??no-9kelvins0.00.0ca0.0.#_chemical_temperature_decomposition cif_core.dic2.3a'_chemical.temperature_decomposition_esdassociated_esdesd350#€‚ƒ„…†‡ˆ‰Š‹ŒŽe The estimated standard deviation of _chemical.temperature_decomposition.+-]floatesnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins#_chemical.temperature_decompositionassociated_value#‘’“”•–—Š A temperature in kelvins above which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible.float A numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no kelvinsy0.00.0ng0.0.&_chemical_temperature_decomposition_gtt  cif_core.dic2.3 #_chemical.temperature_decomposition  alternate 350h#™š›œžŸ ¡¢£¤¥¦§‰ A temperature in kelvins below which the solid is known to decompose. _chemical.temperature_decomposition_gt and _chemical.temperature_decomposition_lt allow a range of temperatures to be given. _chemical.temperature_decomposition should always be used in preference to these two items whenever possible. floatempnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnotakelvinsn0.00.0 0.0.&_chemical_temperature_decomposition_ltti cif_core.dic2.3w#_chemical.temperature_decomposition  alternateal.350n#©ª«¬­®¯°±²³´µ¶·E The temperature in kelvins at which the solid sublimes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomekelvins0.00.00.0.!_chemical_temperature_sublimation cif_core.dic2.3%_chemical.temperature_sublimation_esdassociated_esdTresdb350 #¹º»¼½¾¿ÀÁÂÃÄÅÆÇÈc The estimated standard deviation of _chemical.temperature_sublimation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinsi!_chemical.temperature_sublimationMinassociated_value#ÊËÌÍÎÏÐÑ| A temperature in kelvins above which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.floataninumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9nokelvins0.00.0uc0.0.$_chemical_temperature_sublimation_gt cif_core.dic2.3!_chemical.temperature_sublimation alternate350#ÓÔÕÖרÙÚÛÜÝÞßàá| A temperature in kelvins below which the solid is known to sublime. _chemical.temperature_sublimation_gt and _chemical.temperature_sublimation_lt allow a range of temperatures to be given. _chemical.temperature_sublimation should always be used in preference to these two items whenever possible.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?wno: kelvins 0.00.0VE0.0.$_chemical_temperature_sublimation_lt cif_core.dic2.3f!_chemical.temperature_sublimation  alternate 350 #ãäåæçèéêëìíîïðñN The number of connected atoms excluding terminal hydrogen atoms.utint numb [+-]?[0-9]+lnoed00 s.0 _chemical_conn_atom_NCAr cif_core.dic2.0.1 #óôõö÷øùúûüN The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as _atom_site.attached_hydrogens only if none of the hydrogen atoms appear in the ATOM_SITE list.intnumb [+-]?[0-9]+no00.0 _chemical_conn_atom_NHio cif_core.dic2.0.1 th#þÿ” The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams.intsnumb [+-]?[0-9]+ano 0. a8-8-8ty 88-8_chemical_conn_atom_charge  cif_core.dic2.0.1Bac1-1 for an ammonium nitrogenfor a chloride ionag#     ¿ The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure.ifloats onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no 1.00.00.0ica1.01.00.0_chemical_conn_atom_display_x cif_core.dic2.0.1ir-_chemical_conn_atom.display_ycde# !¿ The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure.rfloatsitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noat1.00.00.01.01.00.0_chemical_conn_atom_display_y cif_core.dic2.0.1_chemical_conn_atom.display_x##$%&'()*+,-Í The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the _atom_site.chemical_conn_number values.intnumb [+-]?[0-9]+yes11.1_chemical_conn_atom_number  cif_core.dic2.0.1ove_atom_site.chemical_conn_number_chemical_conn_bond.atom_1_chemical_conn_bond.atom_2 #/0123456789h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9]+yes+_chemical_conn_atom_type_symboly cif_core.dic2.0.1.0._atom_type.symbolturchemical_conn_atom1dic atom_type_atom_type.symbolomp#;<=>?@ABCDEFGz This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category. intdnumb [+-]?[0-9]+_yeso_chemical_conn_bond_atom_1te cif_core.dic2.0.1 _chemical_conn_bond.atom_2s _chemical_conn_atom.numbericchemical_conn_bondon1lwachemical_conn_atom _chemical_conn_atom.numberne#IJKLMNOPQRSTUVz This data item is a pointer to _chemical_conn_atom.number in the CHEMICAL_CONN_ATOM category.heintrnumb [+-]?[0-9]+eyes_chemical_conn_bond_atom_2 cif_core.dic2.0.1_chemical_conn_bond.atom_1_chemical_conn_atom.numberchemical_conn_bond 2 Thchemical_conn_atomt _chemical_conn_atom.number#XYZ[\]^_`abcde² The chemical bond type associated with the connection between the two sites _chemical_conn_bond.atom_1 and _chemical_conn_bond.atom_2.0 ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosing_chemical_conn_bond_type cif_core.dic2.0.1 Thsingdoubtripquadarompolydelopitu  single bonddouble bondtriple bondquadruple bondaromatic bondpolymeric bonddelocalized double bondpi bond#ghijklmnopq2 Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations). ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*d ino _chemical_formula_analytical cif_core.dic2.0.1Fe2.45(2) Ni1.60(3) S4#stuvwxyz{|M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idchemical_formula1entry _entry.id#~€‚ƒ„…†‡D Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_chemical_formula_iupac cif_core.dic2.0.1of '[Co Re (C12 H22 P)2 (C O)6].0.5C H3 O Hm#‰Š‹ŒŽ‘’ó Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties.atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nore_chemical_formula_moiety cif_core.dic2.0.1itr!!C7 H4 Cl Hg N O3 SC12 H17 N4 O S 1+, C6 H2 N3 O7 1-C12 H16 N2 O6, 5(H2 O1)(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)????#”•–—˜™š›œ See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also _chemical_formula.analytical).textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* chnogr_chemical_formula_structural cif_core.dic2.0.1 th#Ca ((Cl O3)2 O)2 (H2 O)6(Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2o?? l#Ÿ ¡¢£¤¥¦§¨ See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*l snomb_chemical_formula_sum at cif_core.dic2.0.1_SIC18 H19 N7 O8 Ss?ne #ª«¬­®¯°±²³_ Formula mass in daltons. This mass should correspond to the formulae given under _chemical_formula.structural, _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as _exptl_crystal.density_diffrn.mfloat tonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no;:1.01.0A-.1.0_chemical_formula_weight cif_core.dic2.0.1ore#µ¶·¸¹º»¼½¾O Formula mass in daltons measured by a non-diffraction experiment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnon_1.01.0 .1.0_chemical_formula_weight_measntd cif_core.dic2.0.1#ÀÁÂÃÄÅÆÇÈÉÆ Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*temnote_citation_abstractum cif_core.dic2.0.1L_C#ËÌÍÎÏÐÑÒu The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles.hemtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_abstract_id_CAS cif_core.dic2.0.1#ÔÕÖרÙÚÛ The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cno0._citation_book_id_ISBN cif_core.dic2.0.1elo#ÝÞßàáâãäl The name of the publisher of the citation; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*chenoys_citation_book_publisher cif_core.dic2.0.1ULAJohn Wiley and Sons #æçèéêëìíîïp The location of the publisher of the citation; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_book_publisher_city cif_core.dic2.0.1London#ñòóôõö÷øùúw The title of the book in which the citation appeared; relevant for books or book chapters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_book_title cif_core.dic2.0.1#üýþÿ§ _citation.coordinate_linkage states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'.wucodec Puchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*{}'no*A_citation_coordinate_linkage cif_core.dic2.0.1if_nonyesy)'citation unrelated to current coordinatesabbreviation for "no"citation related to current coordinatesabbreviation for "yes"#     ^ The country of publication; relevant for books and book chapters.nglinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enool_citation_country  cif_core.dic2.0.1ted#— Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure.ecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ietno _citation_database_id_CSD ma cif_core.dic2.3lLEKKUH # !"k Accession number used by Medline to categorize a specific bibliographic entry.9intnumb [+-]?[0-9]+lno11ic.1tr_citation_database_id_MedlineSC1 cif_core.dic2.0.12 H89064067#$%&'()*+,-./‘ A description of special aspects of the relationship of the contents of the data block to the literature item cited.writextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lexnon _citation_special_details as cif_core.dic2.0.1 wirw citation relates to this precise coordinate set citation relates to earlier low-resolution structure citation relates to further refinement of structure reported in citation 2e ??? #123456789:Ÿ The value of _citation.id must uniquely identify a record in the CITATION list. The _citation.id 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier.ccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ch yese _citation_id cif_core.dic2.0.1ver'!'(0*)_citation_author.citation_id_citation_editor.citation_id_software.citation_id_em_sample_support.citation_id_em_2d_crystal_grow.citation_id_em_vitrification.citation_id_em_imaging.citation_id_em_image_scans.citation_id_em_2d_projection_selection.citation_id_em_3d_reconstruction.citation_id_pdbx_feature_entry.feature_citation_id_pdbx_feature_domain.feature_citation_id_pdbx_feature_sequence_range.feature_citation_id_pdbx_feature_assembly.feature_citation_id_pdbx_feature_monomer.feature_citation_id primary12ton??? #<=>?@ABCDEF{ Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index.slinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[no([_citation_journal_abbrev cif_core.dic2.0.1 J. Mol. Biol.che#HIJKLMNOPQL Full name of the cited journal; relevant for journal articles.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-9_citation_journal_full[0 cif_core.dic2.0.1Journal of Molecular Biology#STUVWXYZ[\ The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?no-9_citation_journal_id_ASTMtio cif_core.dic2.0.1#^_`abcdeÓ The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB).]linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_journal_id_CSD cif_core.dic2.0.10070#ghijklmnop The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles..linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_journal_id_ISSN cif_core.dic2.0.1#rstuvwxy^ Issue number of the journal cited; relevant for journal articles.helinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Anohn_citation_journal_issue cif_core.dic2.0.12#{|}~€‚ƒ„_ Volume number of the journal cited; relevant for journal articles."linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rno_citation_journal_volume cif_core.dic2.0.1174#†‡ˆ‰Š‹ŒŽ= Language in which the cited article is written.or linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'no*A_citation_language cif_core.dic2.0.1German#‘’“”•–—˜™št The first page of the citation; relevant for journal articles, books and book chapters.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nnobl_citation_page_first cif_core.dic2.0.1coo#œžŸ ¡¢£s The last page of the citation; relevant for journal articles, books and book chapters.olinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yno_citation_page_lastt cif_core.dic2.0.1tio#¥¦§¨©ª«¬p Document Object Identifier used by doi.org to uniquely specify bibliographic entry.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_citation.rcsb_database_id_DOIz0 cif_rcsb.dic1.1tDOI:10.2345/S1384107697000225#®¯°±²³´µ¶·j Ascession number used by PubMed to categorize a specific bibliographic entry.asintanumb [+-]?[0-9]+uno-1-1.-1:!_citation.rcsb_database_id_PubMed cif_rcsb.dic1.1i12627512#¹º»¼½¾¿ÀÁÂÃÄo The title of the citation; relevant for journal articles, books and book chapters. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_citation_title cif_core.dic2.0.1_Me„ Structure of diferric duck ovotransferrin at 2.35 \%A resolution.#ÆÇÈÉÊËÌÍÎÏ= Flag to indicate that this citation will not be published.tedcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Za-noexYN??sp#ÑÒÓÔÕÖ×n The year of the citation; relevant for journal articles, books and book chapters. int numb [+-]?[0-9]+ no _citation_year r cif_core.dic2.0.1 1984#ÙÚÛÜÝÞßàáâb This data item is a pointer to _citation.id in the CITATION category.oncodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _citation_author_citation_id cif_core.dic2.0.1  _citation.idcitation_authore1 pecitation _citation.id#äåæçèéêëìíîïð Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s)._linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_yesc_citation_author_nameati cif_core.dic2.0.1cit  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.Ain?????tur#òóôõö÷øùúûx This data item defines the order of the author's name in the list of authors of a citation.intnumb [+-]?[0-9]+yes _citation_author_ordinal cif_core.dic2.0.1 #ýþÿb This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_citation_editor_citation_id cif_core.dic2.0.1l n _citation.idcitation_editorn1es.citation _citation.id#     þ Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeso_citation_editor_nameice cif_core.dic2.0.1urn  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A?????_id#x This data item defines the order of the editor's name in the list of editors of a citation.int numb [+-]?[0-9]+onocl_citation_editor_ordinal cif_core.dic2.0.1ta # !"#$%&x Software used for cell refinement. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* norn_computing_cell_refinementSN cif_core.dic2.0.1 thCAD4 (Enraf-Nonius, 1989)rna#()*+,-./01x Software used for data collection. 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Give the program or package name and a brief reference.ntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*A-Zno*n_computing_molecular_graphicsrst cif_core.dic2.0.1coo*FRODO (Jones, 1986), ORTEP (Johnson, 1965)#TUVWXYZ[\]B Program/package name for data reduction/data scalingnetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noio!_computing.rcsb_data_reduction_ds.0. cif_rcsb.dic1.1#_`abcdefM Program/package name for data reduction/intensity integration software entextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no!_computing.rcsb_data_reduction_ii cif_rcsb.dic1.1#hijklmnoD Program/package name for structure refinement method. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no*_computing.ndb_structure_refinement_method cif_rcsb.dic1.1t#qrstuvwxŒ Software used for generating material for publication. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[ _computing_publication_material9 cif_core.dic2.0.1tio#z{|}~€„ Software used for refinement of the structure. Give the program or package name and a brief reference.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hatnoti_computing_structure_refinemente cif_core.dic2.0.1)/\SHELX85 (Sheldrick, 1985)X-PLOR (Brunger, 1992)??#ƒ„…†‡ˆ‰Š‹Œ‚ Software used for solution of the structure. Give the program or package name and a brief reference.mbtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_computing_structure_solution cif_core.dic2.0.1SHELX85 (Sheldrick, 1985)#Ž‘’“”•–—² A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_CSD_history cif_core.dic2.3#™š›œžŸ 6 The code assigned by Chemical Abstracts. nlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sno t_database_code_CASl( cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#¢£¤¥¦§¨©ª«E The code assigned by the Cambridge Structural Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_code_CSD d cif_core.dic2.3h_database_2.database_id_database_2.database_code replacedbyreplacedby#­®¯°±²³´µ¶[ The code assigned by the Inorganic Crystal Structure Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Ono _database_code_ICSDe cif_core.dic2.3>_database_2.database_id_database_2.database_code replacedbyreplacedby#¸¹º»¼½¾¿ÀÁ8 The code assigned by the Metals Data File.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noor_database_code_MDF f cif_core.dic2.3k_database_2.database_id_database_2.database_code replacedbyreplacedby#ÃÄÅÆÇÈÉÊËÌH The code assigned by the NBS (NIST) Crystal Data Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no-L_database_code_NBS cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#ÎÏÐÑÒÓÔÕÖ×9 The code assigned by the Protein Data Bank.]+olinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_database_code_PDB cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#ÙÚÛÜÝÞßàáâL The code assigned by the Powder Diffraction File (JCPDS/ICDD).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9no_database_code_PDF cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#äåæçèéêëìí½ Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no"_database_code_depnum_ccdc_archive cif_core.dic2.3 _database_2.database_id_database_2.database_code replacedbyreplacedby#ïðñòóôõö÷øà Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno_database_code_depnum_ccdc_fiz<> cif_core.dic2.3~_database_2.database_id_database_2.database_code replacedbyreplacedby#úûüýþÿÅ Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).=*Alinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no"_database_code_depnum_ccdc_journalRT cif_core.dic2.3_database_2.database_id_database_2.database_code replacedbyreplacedby#     M This data item is a pointer to _entry.id in the ENTRY category.comcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.iddatabase1entry _entry.id#— The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_journal_ASTM cif_core.dic2.0.1 Pr# !"I The journal code used in the Cambridge Structural Database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_database_journal_CSD cif_core.dic2.0.1 #$%&'()*+e The code assigned by the database identified in _database_2.database_id.blilinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_database.code_CAS_database.code_CSD_database.code_ICSD_database.code_MDF_database.code_NBS_database.code_PDFed replacesreplacesreplacesreplacesreplacesreplaces1ABCABCDEFre??xt#-./012345; An abbreviation that identifies the database.rucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_database.code_CAS_database.code_CSD_database.code_ICSD_database.code_MDF_database.code_NBS_database.code_PDF. replacesreplacesreplacesreplacesreplacesreplaces CASCSDICSDMDFNDBNBSPDBPDFRCSBEBIBMRB 3†ED6x2EMBH Chemical Abstracts Cambridge Structural Database (organic and metal-organic compounds) Inorganic Crystal Structure Database Metals Data File (metal structures) Nucleic Acid Database NBS (NIST) Crystal Data Database (lattice parameters) Protein Data Bank Powder Diffraction File (JCPDS/ICDD) Research Collaboratory for Structural Bioinformatics European Bioinformatics Institute Biological Magnetic Reference Data Bank\{#789:;<=>?< A unique identifier for the PDB caveat record.intnumb [+-]?[0-9]+yes#ABCDE5 The full text of the PDB caveat record.@#$textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#GHIJKM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e yes  _entry.iddatabase_PDB_matrix 1"&<entry?+= _entry.id#MNOPQRSTUV9 The [1][1] element of the PDB ORIGX matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noTh1.0gmatrixal#XYZ[\]^9 The [1][2] element of the PDB ORIGX matrix.2.dfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0matrix#`abcdef9 The [1][3] element of the PDB ORIGX matrix.floatdatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoab0.0matrixed#hijklmn9 The [2][1] element of the PDB ORIGX matrix.n DfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noat0.0Pmatrixf_#pqrstuv9 The [2][2] element of the PDB ORIGX matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano (1.0.matrix#xyz{|}~9 The [2][3] element of the PDB ORIGX matrix.eplfloatdbynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0matrix#€‚ƒ„…†9 The [3][1] element of the PDB ORIGX matrix.CDCfloatinenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noco0.0cmatrix#ˆ‰Š‹ŒŽ9 The [3][2] element of the PDB ORIGX matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ynonf0.0nmatrix #‘’“”•–9 The [3][3] element of the PDB ORIGX matrix.-z0floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no2.1.0_matrixab#˜™š›œž6 The [1] element of the PDB ORIGX vector.DefloatersnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noy 0.0gvector # ¡¢£¤¥¦6 The [2] element of the PDB ORIGX vector.3floatdatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0vector#¨©ª«¬­®6 The [3] element of the PDB ORIGX vector.float&<>numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0vector#°±²³´µ¶9 The [1][1] element of the PDB SCALE matrix.givfloatmicnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoar1.0 matrix\{#¸¹º»¼½¾9 The [1][2] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnota0.0matrix#ÀÁÂÃÄÅÆ9 The [1][3] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano t0.0 matrix #ÈÉÊËÌÍÎ9 The [2][1] element of the PDB SCALE matrix.e_IfloatcodnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snopl0.0smatrix#ÐÑÒÓÔÕÖ9 The [2][2] element of the PDB SCALE matrix.tiofloatfienumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?zno1.0matrix#ØÙÚÛÜÝÞ9 The [2][3] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0 matrix #àáâãäåæ9 The [3][1] element of the PDB SCALE matrix.al floatabanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.0Amatrix #èéêëìíî9 The [3][2] element of the PDB SCALE matrix.frafloatCPDnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.0 matrixBi#ðñòóôõö9 The [3][3] element of the PDB SCALE matrix.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0matrix#øùúûüýþ6 The [1] element of the PDB SCALE vector.refloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0vector#6 The [2] element of the PDB SCALE vector.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoat0.0vectortr#     6 The [3] element of the PDB SCALE vector.ntfloatRIGnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[e0.0]vectorTh#< A unique identifier for the PDB remark record.int numb [+-]?[0-9]+yesb#5 The full text of the PDB remark record.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[3]nof # !"Ø The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+no]+  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A?????#$%&'()*M Date the PDB revision took place. Taken from the REVDAT record.([e yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no#,-./0„ Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no 1980-08-21#2345678Û Taken from the REVDAT record. Refer to the Protein Data Bank format description at http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html for details.intnumb [+-]?[0-9]+ no[3012345ix „initial entryall other types of modificationmodifications to CONECT records modifications affecting the coordinates or their transforms (CRYST1, ORIGX, SCALE, MTRIX, TVECT, ATOM, HETATM, SIGATM records) layer 1 to layer 2 revision which may affect all record typesdata uniformity processing#:;<=>?@ The value of _database_PDB_rev.num must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order.intnumb [+-]?[0-9]+ yesl _database_PDB_rev_record.rev_num#BCDEFG The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#IJKLM† The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block.1]linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9no0-#OPQRS* The status of this revision.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noix in preparationprereleasefull releaseobsolete????#UVWXYZ[k A description of special aspects of the revision of records in this PDB entry.Ltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)([no])+%Based on new data from authorFor consistency with 1995-08-04 style-guideFor consistency with structural class???#]^_`abcs This data item is a pointer to _database_PDB_rev.num in the DATABASE_PDB_REV category.intnumb [+-]?[0-9]+yes_database_PDB_rev.numdatabase_PDB_rev_record1database_PDB_rev_database_PDB_rev.numof #efghijklmnd The types of records that were changed in this revision to a PDB entry.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes]CRYST1SCALEMTRIXATOMHETATM?????+)[#pqrstuv= A description of special aspects of this TVECT.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* mano#xyz{|ê The value of _database_PDB_tvect.id must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#~€‚6 The [1] element of the PDB TVECT vector.f float manumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+0.0vector#„…†‡ˆ‰Š6 The [2] element of the PDB TVECT vector.offloatE vnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+0.0vector#ŒŽ‘’6 The [3] element of the PDB TVECT vector.offloatE vnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+0.0avector#”•–—˜™šC The gas or liquid surrounding the sample, if not air.Alinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+no]+_diffrn_ambient_environmente cif_core.dic2.0.1#œžŸ ¡¢£q The mean hydrostatic pressure in kilopascals at which the intensities were measured.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no kilopascals0.00.0 0.0._diffrn_ambient_pressure cif_core.dic2.3 _diffrn.ambient_pressure_esdassociated_esdf esd#¥¦§¨©ª«¬­®¯°±²K The estimated standard deviation of _diffrn.ambient_pressure. floatDB.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noor kilopascals_diffrn.ambient_pressureassociated_value#´µ¶·¸¹º»e The mean hydrostatic pressure in kilopascals above which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no kilopascals 0.00.0 e0.0._diffrn_ambient_pressure_gt  cif_core.dic2.3o_diffrn.ambient_pressure alternate#½¾¿ÀÁÂÃÄÅÆÇÈÉe The mean hydrostatic pressure in kilopascals below which the intensities were measured. _diffrn.ambient_pressure_gt and _diffrn.ambient_pressure_lt allow a pressure range to be given. _diffrn.ambient_pressure should always be used in preference to these two items whenever possible.[0-floato[3numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnodi kilopascalsn0.00.0s 0.0._diffrn_ambient_pressure_ltf cif_core.dic2.3 _diffrn.ambient_pressure alternate (C#ËÌÍÎÏÐÑÒÓÔÕÖ×d The mean temperature in kelvins at which the intensities were measured.floatd tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_diffrn_ambient_temperature  cif_core.dic2.0.1PDB_diffrn.ambient_temp_esdassociated_esd iesde#ÙÚÛÜÝÞßàáâãäåæl A description of special aspects of temperature control during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#èéêëìm The standard uncertainty (estimated standard deviation) of _diffrn.ambient_temp.?+=float]*numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins_diffrn.ambient_tempassociated_value#îïðñòóôõO The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible.$float9|^numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.00.0._diffrn_ambient_temperature_gt cif_core.dic2.3_diffrn.ambient_temp alternate A #÷øùúûüýþÿN The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. _diffrn.ambient_temp should always be used in preference to these two items whenever possible.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Eno.kelvins0.00.0-]0.0._diffrn_ambient_temperature_lt cif_core.dic2.3_diffrn.ambient_temp alternatebas#     l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*A-Zyes _diffrn_refln_crystal_id cif_core.dic2.0.1_exptl_crystal.id+)[diffrn1 exptl_crystal_exptl_crystal.id#d The physical device used to support the crystal during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no glass capillaryquartz capillaryfibermetal loopta????#!"#$%&'¾ Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no[1_diffrn_crystal_treatment.f  cif_core.dic2.0.1""equilibrated in hutch for 24 hoursflash frozen in liquid nitrogenslow cooled with direct air stream???#)*+,-./012¿ Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_special_details cif_core.dic2.0.1 of#456789:;Z This data item uniquely identifies a set of diffraction data.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes  #_diffrn_detector.diffrn_id_diffrn_measurement.diffrn_id_diffrn_orient_matrix.diffrn_id_diffrn_orient_refln.diffrn_id_diffrn_radiation.diffrn_id_diffrn_refln.diffrn_id_diffrn_reflns.diffrn_id_diffrn_source.diffrn_id_diffrn_standard_refln.diffrn_id_diffrn_standards.diffrn_id_pdbx_diffrn_reflns_shell.diffrn_id#=>?@ABé A code associated with a particular attenuator setting. This code is referenced by the _diffrn_refln.attenuator_code which is stored with the diffraction data. See _diffrn_attenuator.scale.mbicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_attenuator_code cif_core.dic2.0.1_diffrn_refln.attenuator_code#DEFGHIJKL9 Material from which the attenuator is made.ilotextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_attenuator_material cif_core.dic2.3#NOPQRSTU* The scale factor applied when an intensity measurement is reduced by an attenuator identified by _diffrn_attenuator.code. The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities.((float[0-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no e1.01.0.1.0_diffrn_attenuator_scale cif_core.dic2.0.1mbi#WXYZ[\]^_`? The resolution of an area detector, in pixels/mm.tfloatn knumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enondpixels_per_millimetrent_0.00.0a 0.0. _diffrn_detector_area_resol_mean cif_core.dic2.3s#bcdefghijklI A description of special aspects of the radiation detector.0s textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.3 noif_diffrn_detector_details cif_core.dic2.0.1#nopqrstu: The general class of the radiation detector. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)([no])_diffrn_radiation_detector_diffrn_detector cifdic.c91cif_core.dic1.02.0mp photographic filmscintillation counterCCD plateBF~3~ counter????#wxyz{|}~€^ This data item is a pointer to _diffrn.id in the DIFFRN category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*{}'yesA _diffrn.iddiffrn_detector1diffrn _diffrn.id#‚ƒ„…†‡ˆ‰Š‹v The deadtime in microseconds of the detector used to measure the diffraction intensities.([float([enumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno0.00.00.0._diffrn_detector_dtime cif_core.dic2.3#Ž‘’“”•–* The date of data collection._tyyyy-mm-dd:hh:mm-flexrancharK[0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?eno $_diffrn_detector.ndb_collection_date cif_rcsb.dic1.1b 1996-12-25)[#˜™š›œžŸ ¡U The total number of seconds required to measure this data set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noseconds120.0 ?The#£¤¥¦§¨©ªT The total number of data frames collected for this data set.int numb [+-]?[0-9]+ notw20100pos??#¬­®¯°±²B The make, model or name of the detector device used.ictextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_detector_type cif_core.dic2.0.1#´µ¶·¸¹º»L A description of special aspects of the intensity measurement.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noxp_diffrn_measurement_details cif_core.dic2.0.1š 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees#½¾¿ÀÁÂÃÄÅÆp The general class of goniometer or device used to support and orient the specimen.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_measurement_device cif_core.dic2.0.13-circle camera4-circle camerakappa-geometry cameraoscillation cameraprecession cameraen????? in#ÈÉÊËÌÍÎÏÐÑx A description of special aspects of the device used to measure the diffraction intensities.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no"_diffrn_measurement_device_details cif_core.dic2.0.1 commercial goniometer modified locally to allow for 90\% \t arc Sh#ÓÔÕÖרÙÚÛÜa The make, model or name of the measurement device (goniometer) used.if_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_measurement_device_type cif_core.dic2.0.1 Supper model qHuber model rEnraf-Nonius model shomemade ????#Þßàáâãäåæç^ This data item is a pointer to _diffrn.id in the DIFFRN category.idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d_dyese _diffrn.idstdiffrn_measurementfr1ds.diffrn_d _diffrn.id.d#éêëìíîïðñò1 Method used to measure intensities.rtitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eflnoor_diffrn_measurement_methoded cif_core.dic2.0.1dif$profile data from theta/2theta scans#ôõö÷øùúûüýd The physical device used to support the crystal during data collection.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* Manom $_diffrn_measurement_specimen_support cif_core.dic2.0.1;:" glass capillaryquartz capillaryfibermetal loopte????#ÿë The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.tfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-nomb_diffrn_orient_matrix_UB_110 cif_core.dic2.0.1-9]#    ë The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.|float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noa _diffrn_orient_matrix_UB_12e cif_core.dic2.0.1orematrix3s#ë The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type..floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_13 cif_core.dic2.0.1ss matrixon# !"#$%ë The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoem_diffrn_orient_matrix_UB_21D cif_core.dic2.0.1matrix#'()*+,-./ë The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type. float thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([_diffrn_orient_matrix_UB_22 cif_core.dic2.0.1matrix#123456789ë The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatdifnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_23 cif_core.dic2.0.1matrix#;<=>?@ABCë The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nole_diffrn_orient_matrix_UB_31. cif_core.dic2.0.1+-]matrix#EFGHIJKLMë The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_32 cif_core.dic2.0.1matrixA #OPQRSTUVWì The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also _diffrn_orient_matrix.type.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_orient_matrix_UB_33 cif_core.dic2.0.1eramatrixni#YZ[\]^_`a^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atiyese _diffrn.iddiffrn_orient_matrix1diffrn _diffrn.id#cdefghijklÑ A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes.stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ercnoet_diffrn_orient_matrix_type  cif_core.dic2.0.1% \#nopqrstuò Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.vifloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noemdegrees_diffrn_orient_refln_angle_chi cif_core.dic2.0.1  _diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta#wxyz{|}~€ô Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoemdegrees _diffrn_orient_refln_angle_kappa cif_core.dic2.0.1ans  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_thetaph#‚ƒ„…†‡ˆ‰Š‹ô Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degreese _diffrn_orient_refln_angle_omega cif_core.dic2.0.1rec  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta)[#Ž‘’“”•–ò Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.ecfloatandnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noiedegrees|_diffrn_orient_refln_angle_phi(( cif_core.dic2.0.1][0  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_psi_diffrn_orient_refln.angle_theta#˜™š›œžŸ ¡ò Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.*[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nodegrees_diffrn_orient_refln_angle_psi cif_core.dic2.0.1  _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_theta#£¤¥¦§¨©ª«¬ô Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See _diffrn_orient_matrix.UB[][] and the Miller indices in the DIFFRN_ORIENT_REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no degreese _diffrn_orient_refln_angle_theta cif_core.dic2.0.1rec _diffrn_orient_refln.angle_chi_diffrn_orient_refln.angle_kappa_diffrn_orient_refln.angle_omega_diffrn_orient_refln.angle_phi_diffrn_orient_refln.angle_psi)[#®¯°±²³´µ¶·^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* Thyese _diffrn.idtrdiffrn_orient_reflno1 diffrnec _diffrn.idts#¹º»¼½¾¿ÀÁÂb Miller index h of a reflection used to define the orientation matrix._mintnumb [+-]?[0-9]+.yes_diffrn_orient_refln_index_h cif_core.dic2.0.1_diffrn_orient_refln.index_k_diffrn_orient_refln.index_l miller_index#ÄÅÆÇÈÉÊËÌÍb Miller index k of a reflection used to define the orientation matrix.intbnumb [+-]?[0-9]+[yes[_diffrn_orient_refln_index_k cif_core.dic2.0.1tri_diffrn_orient_refln.index_h_diffrn_orient_refln.index_l miller_index#ÏÐÑÒÓÔÕÖרb Miller index l of a reflection used to define the orientation matrix.riinttnumb [+-]?[0-9]+ yesa_diffrn_orient_refln_index_l cif_core.dic2.0.1_diffrn_orient_refln.index_h_diffrn_orient_refln.index_l miller_index#ÚÛÜÝÞßàáâãC The collimation or focusing applied to the radiation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*at noe _diffrn_radiation_collimationpro cif_core.dic2.0.1 re0.3 mm double-pinhole0.5 mmfocusing mirrors ???_#åæçèéêëìíî^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.iddiffrn_radiation1ta diffrnte _diffrn.id t#ðñòóôõö÷øùH Absorption edge in angstroms of the radiation filter used.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0 .0.0_diffrn_radiation_filter_edged h cif_core.dic2.0.1pli#ûüýþÿ„ Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.0 .0.0_diffrn_radiation_inhomogeneity  cif_core.dic2.0.1ion#     È The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e_onon__diffrn_radiation_monochromatorf cif_core.dic2.0.1ang Zr filterGe 220noneequatorial mounted graphite????#’ Indicates the method used to obtain monochromatic radiation. _diffrn_radiation.monochromator describes the primary beam monochromator (pre-specimen monochromation). _diffrn_radiation.pdbx_analyzer specifies the post-diffraction analyser (post-specimen) monochromation. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2*theta(monochromator) is equal to 2*theta (specimen). For further discussion see R. Jenkins and R. Snyder, Introduction to X-ray Powder Diffraction, Wiley (1996), pp. 164-5. Dtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no]+_pd_instr_monochr_post_spec cif_pd.dic1.0 "GE(111)Zr filterGe 220noneequatorial mounted graphite (0001)Si (111), antiparallel_r??????.a# !"#$%&'+ SINGLE WAVELENGTH, LAUE, or MAD.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anongSINGLE WAVELENGTHed &_diffrn_radiation.rcsb_diffrn_protocolx  cif_rcsb.dic1.1_ SINGLE WAVELENGTHMONOCHROMATICLAUEMADOTHERin?????gor#)*+,-./0123! Monochromatic or Laue.if_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e_cnoorMn.a/_diffrn_radiation.ndb_monochromatic_or_laue_m_lt cif_rcsb.dic1.1rMLta??ML..#56789:;<=>?@A# Wavelength of radiation.elinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[noe #CDEFGC Comma separated list of wavelengths or wavelength range.elinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noie#IJKLM× The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See _diffrn_radiation.polarisn_ratio. floate tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnonddegrees 0.00.0OR.0.0_diffrn_radiation_polarisn_norm cif_core.dic2.0.1)([#OPQRSTUVWXYÕ Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of _diffrn_radiation.polarisn_norm to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams).%A-float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoif0.00.0.0.0 _diffrn_radiation_polarisn_ratio cif_core.dic2.0.1#[\]^_`abcd! The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noer_diffrn_radiation_probeo cif_core.dic2.0.1 x-rayneutronelectrongamma+-]????#fghijklmno‡ The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noat_diffrn_radiation_type cif_core.dic2.0.1[0- CuK\aCu K\a~1~Cu K-L~2,3~white-beam????#qrstuvwxyzˆ This data item is a pointer to _diffrn_radiation_wavelength.id in the DIFFRN_RADIATION_WAVELENGTH category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*;:"yes@_diffrn_radiation_wavelength.iddiffrn_radiation2prodiffrn_radiation_wavelengthe_diffrn_radiation_wavelength.id5#|}~€‚ƒ„…_ The IUPAC symbol for the X-ray wavelength for the probe radiation. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*:no'`_diffrn_radiation_xray_symbol cif_core.dic2.0.1diaK-L~3~K-L~2~K-M~3~K-L~2,3~n.!!!,K\a~1~ in older Siegbahn notationK\a~2~ in older Siegbahn notationK\b~1~ in older Siegbahn notationuse where K-L~3~ and K-L~2~ are not resolved #‡ˆ‰Š‹ŒŽ« The code identifying each value of _diffrn_radiation_wavelength.wavelength. Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The _diffrn_refln.wavelength_id codes must match one of the codes defined in this category.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]*[yes[_diffrn_radiation_wavelength_id cif_core.dic2.0.1_diffrn_radiation.wavelength_id_diffrn_refln.wavelength_id_refln.wavelength_id0.x1x2neut???#’“”•–—˜™š›œ4 The radiation wavelength in angstroms.floattalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fyes angstroms0.00.0:".0.0_diffrn_radiation_wavelength cif_core.dic2.0.1orf#žŸ ¡¢£¤¥¦§¨“ The relative weight of a wavelength identified by the code _diffrn_radiation_wavelength.id in the list of wavelengths.ofloatainnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noat1.0c1.00.00.0_di1.01.00.0zer_diffrn_radiation_wavelength_wts cif_core.dic2.0.1. #ª«¬­®¯°±²³´ù The diffractometer angle chi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.e sfloatononumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nothdegreese_diffrn_refln_angle_chin cif_core.dic2.0.1cti#¶·¸¹º»¼½¾û The diffractometer angle kappa of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?SnoLEdegreesM_diffrn_refln_angle_kappa cif_core.dic2.0.1A-Z#ÀÁÂÃÄÅÆÇÈû The diffractometer angle omega of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.mfloatif_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno.adegrees__diffrn_refln_angle_omegaue_ cif_core.dic2.0.1.1r#ÊËÌÍÎÏÐÑÒù The diffractometer angle phi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Cnoatdegreesl_diffrn_refln_angle_phi cif_core.dic2.0.1t_(#ÔÕÖרÙÚÛÜú The diffractometer angle psi of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.n.floato. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9]degreesd_diffrn_refln_angle_psi0 cif_core.dic2.0.1rn_#Þßàáâãäåæü The diffractometer angle theta of a reflection in degrees. This angle corresponds to the specified orientation matrix and the original measured cell before any subsequent cell transformations.float ranumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inotidegreesm_diffrn_refln_angle_theta  cif_core.dic2.0.1(i.#èéêëìíîïð The code identifying the attenuator setting for this reflection. This code must match one of the _diffrn_attenuator.code values.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_diffrn_refln_attenuator_code cif_core.dic2.0.1nat_diffrn_attenuator.code  diffrn_refln2 sudiffrn_attenuatoregi_diffrn_attenuator.code #òóôõö÷øùúûüýþI The code identifying the class to which this reflection has been assigned. This code must match a value of _diffrn_reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.-z0codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no0-_diffrn_refln_class_code cif_core.dic2.3#m The diffractometer counts for the measurement of the background before the peak.n tintAnumb [+-]?[0-9]+no00.0/\_diffrn_refln_counts_bg_1 cif_core.dic2.0.1ele#     l The diffractometer counts for the measurement of the background after the peak.intnumb [+-]?[0-9]+fnoay00r .0 _diffrn_refln_counts_bg_2 cif_core.dic2.0.1/\{#r The diffractometer counts for the measurement of net counts after background removal.Siinttnumb [+-]?[0-9]+anool00.0_diffrn_refln_counts_net cif_core.dic2.0.1# !"#$%&'(s The diffractometer counts for the measurement of counts for the peak scan or position.aintrnumb [+-]?[0-9]+dnoto00 D.0te_diffrn_refln_counts_peakref cif_core.dic2.0.1 on#*+,-./0123r The diffractometer counts for the measurement of total counts (background plus peak).d_intnnumb [+-]?[0-9]+_no00ut.0_diffrn_refln_counts_total cif_core.dic2.0.1#56789:;<=>F Total slit aperture in degrees in the diffraction plane.[efloat)?fnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoledegrees_90.00.00.090.090.00.0_diffrn_refln_detect_slit_horiz cif_core.dic2.0.1#@ABCDEFGHIJc Total slit aperture in degrees perpendicular to the diffraction plane.[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no01degrees90.00.00.0th90.090.00.0_diffrn_refln_detect_slit_vert cif_core.dic2.0.1#LMNOPQRSTUV^ This data item is a pointer to _diffrn.id in the DIFFRN category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*trayess _diffrn.idno diffrn_refln1+)[diffrn[0 _diffrn.id])#XYZ[\]^_`a‡ Elapsed time in minutes from the start of the diffraction experiment to the measurement of this intensity.ifloatangnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoatminutes 0.00.0or.0.0_diffrn_refln_elapsed_time  cif_core.dic2.0.1#cdefghijklm The value of _diffrn_refln.id must uniquely identify the reflection in the data set identified by the item _diffrn_refln.diffrn_id. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesr#opqrsË Miller index h of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].lintenumb [+-]?[0-9]+ yes _diffrn_refln_index_hloa cif_core.dic2.0.1+)[_diffrn_refln.index_h_diffrn_refln.index_k?C miller_index#uvwxyz{|}~Ë Miller index k of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].dintfnumb [+-]?[0-9]+_yes_diffrn_refln_index_k cif_core.dic2.0.1_diffrn_refln.index_h_diffrn_refln.index_l miller_index#€‚ƒ„…†‡ˆ‰Ë Miller index l of a reflection. The values of the Miller indices in the DIFFRN_REFLN category need not match the values of the Miller indices in the REFLN category if a transformation of the original measured cell has taken place. Details of the cell transformation are given in _diffrn_reflns.reduction_process. See also _diffrn_reflns.transf_matrix[][].intnumb [+-]?[0-9]+tyesa_diffrn_refln_index_lfle cif_core.dic2.0.1ust_diffrn_refln.index_h_diffrn_refln.index_k miller_index#‹ŒŽ‘’“” Net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no00 .0nt_diffrn_refln_intensity_nete cif_core.dic2.0.1ign#–—˜™š›œžŸÓ Standard uncertainty (estimated standard deviation) of the intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.ifloat, inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoat00.0ar_diffrn_refln_intensity_sigmaa-z cif_core.dic2.0.1dif#¡¢£¤¥¦§¨©ª¸ Standard uncertainty of the net intensity calculated from the diffraction counts after the attenuator and standard scales have been applied.float+-]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof_0.00.00.0.0._diffrn_refln_intensity_u cif_core.dic2.3_diffrn_refln.intensity_sigma alternate#¬­®¯°±²³´µ¶·Ä The code identifying the scale applying to this reflection. This data item is a pointer to _diffrn_scale_group.code in the DIFFRN_SCALE_GROUP category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn_refln_scale_group_coder  cif_core.dic2.0.1er _diffrn_scale_group.code diffrn_refln4diffrn_scale_groupol_diffrn_scale_group.code#¹º»¼½¾¿ÀÁÂÃÄÅ¿ The code identifying the mode of scanning for measurements using a diffractometer. See _diffrn_refln.scan_width and _diffrn_refln.scan_mode_backgd.ucodeumbuchar[0-)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*non__diffrn_refln_scan_mode_ cif_core.dic2.0.1omotq )omega scanomega/2theta scanQ scans (arbitrary reciprocal directions)#ÇÈÉÊËÌÍÎÏÐx The code identifying the mode of scanning a reflection to measure the background intensity.ucodeoreuchar.0.)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_diffrn_refln_scan_mode_backgd cif_core.dic2.0.1stmostationary counter backgroundmoving counter backgroundan#ÒÓÔÕÖרÙÚÛn The rate of scanning a reflection in degrees per minute to measure the intensity.0.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_per_minute_diffrn_refln_scan_rate  cif_core.dic2.0.1cul#ÝÞßàáâãäåB The time spent measuring each background in seconds.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noseconds_diffrn_refln_scan_time_backgd cif_core.dic2.0.1#çèéêëìíîït The scan width in degrees of the scan mode defined by the code _diffrn_refln.scan_mode.floatn[0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees90.00.00.090.090.00.0_diffrn_refln_scan_width cif_core.dic2.0.1act#ñòóôõö÷øùúûf The (sin theta)/lambda value in reciprocal angstroms for this reflection.flfloate numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.0.0.0_diffrn_refln_sint/lambda  cif_core.dic2.0.1ust#ýþÿí The code identifying that this reflection was measured as a standard intensity. This data item is a pointer to _diffrn_standard_refln.code in the DIFFRN_STANDARD_REFLN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn_refln_standard_coden cif_core.dic2.0.1e M_diffrn_standard_refln.codea diffrn_refln5 diffrn_standard_refln in_diffrn_standard_refln.code #      The mean wavelength in angstroms of the radiation used to measure the intensity of this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method..ifloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_diffrn_refln_wavelength cif_core.dic2.0.1of # !} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category.on codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesd_diffrn_refln_wavelength_id cif_core.dic2.0.1[0-_diffrn_radiation_wavelength.idn diffrn_refln3diffrn_radiation_wavelengthl_diffrn_radiation_wavelength.id##$%&'()*+,-./. The residual [sum|avdel(I)| / sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The avdel(I) term is the average absolute difference between av(I) and the individual symmetry-equivalent intensities. floatDetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoal0.00.0_d.0.0_diffrn_reflns_av_R_equivalentsb cif_core.dic2.0.1#123456789:O Measure [sum|sigma(I)|/sum|net(I)|] for all measured reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noct0.00.0he.0.0_diffrn_reflns_av_sigmaI/netIeen cif_core.dic2.0.1#<=>?@ABCDEN Measure [sum u(net I)|/sum|net I|] for all measured reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0da0.0._diffrn_reflns_av_unetI/netI cif_core.dic2.3l#GHIJKLMNOP^ This data item is a pointer to _diffrn.id in the DIFFRN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.id diffrn_reflns1diffrn _diffrn.id#RSTUVWXYZ[€ The maximum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.int|numb [+-]?[0-9]+)no?[_diffrn_reflns_limit_h_max00 cif_core.dic2.0.1rn_#]^_`abcd€ The minimum value of the Miller index h for the reflection data specified by _diffrn_refln.index_h.inttnumb [+-]?[0-9]+inoon_diffrn_reflns_limit_h_mins  cif_core.dic2.0.1cod#fghijklm€ The maximum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.intfnumb [+-]?[0-9]+_nop._diffrn_reflns_limit_k_max cif_core.dic2.0.1#opqrstuv€ The minimum value of the Miller index k for the reflection data specified by _diffrn_refln.index_k.intbnumb [+-]?[0-9]+:no'`_diffrn_reflns_limit_k_minn_ cif_core.dic2.0.1#xyz{|}~€ The maximum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.intnumb [+-]?[0-9]+inoe _diffrn_reflns_limit_l_max  cif_core.dic2.0.1ens#‚ƒ„…†‡ˆ€ The minimum value of the Miller index l for the reflection data specified by _diffrn_refln.index_l.intnumb [+-]?[0-9]+no_diffrn_reflns_limit_l_min cif_core.dic2.0.1#Š‹ŒŽ‘Š The total number of measured intensities, excluding reflections that are classified as systematically absent.e int_numb [+-]?[0-9]+no00.0_diffrn_reflns_number cif_core.dic2.0.1#“”•–—˜™š›œË The R factor for merging the reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. Rmerge(I) = [sum~i~(sum~j~|I~j~ - |)] / [sum~i~(sum~j~)] I~j~ = the intensity of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#žŸ ¡¢e The R factor for averaging the symmetry related reflections to a unique data set. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#¤¥¦§¨= Overall Chi-squared statistic for the data set. floatdarnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #ª«¬­®Š The highest resolution for the interplanar spacings in the reflection data set. This is the smallest d value. ndfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#°±²³´} The lowest resolution for the interplanar spacings in the reflection data set. This is the largest d value. usfloatspenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[#¶·¸¹ºy The number of reflections satisfying the observation criterion as in _diffrn_reflns.pdbx_observed_criterion intnumb [+-]?[0-9]+no#¼½¾¿À› The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold. floattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?non_#ÂÃÄÅÆ! The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns.d_resolution_high and _diffrn_reflns.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. duafloatuivnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#ÈÉÊËÌ2 The overall redundancy for the data set. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nour#ÎÏÐÑÒ± The number of rejected reflections in the data set. The reflections may be rejected by setting the observation criterion, _diffrn_reflns.observed_criterion. intnumb [+-]?[0-9]+no#ÔÕÖר} A description of the process used to reduce the intensity data into structure-factor magnitudes.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _diffrn_reflns_reduction_process cif_core.dic2.0.1data averaged using Fisher test#ÚÛÜÝÞßàáâãe Maximum theta angle in degrees for the measured diffraction intensities.ifffloatdifnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees90.00.00.090.090.00.0 _diffrn_reflns_theta_max cif_core.dic2.0.1ref#åæçèéêëìíîïe Minimum theta angle in degrees for the measured diffraction intensities.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noledegreesh90.00.00.0n 90.090.00.0e_diffrn_reflns_theta_min cif_core.dic2.0.1oon#ñòóôõö÷øùúû½ The [1][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.ln.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nore_diffrn_reflns_transf_matrix_11 cif_core.dic2.0.1matrix#ýþÿ½ The [1][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_12  cif_core.dic2.0.1 inmatrix #     ½ The [1][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnore_diffrn_reflns_transf_matrix_13 cif_core.dic2.0.1matrix_l#½ The [2][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno_diffrn_reflns_transf_matrix_21 cif_core.dic2.0.1matrix# !"#½ The [2][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.rn_floated_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-nom~_diffrn_reflns_transf_matrix_22  cif_core.dic2.0.1ntematrixth#%&'()*+,-½ The [2][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.)])float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_23 cif_core.dic2.0.1Thematrixav#/01234567½ The [3][1] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatallnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[_diffrn_reflns_transf_matrix_31e cif_core.dic2.0.1matrix#9:;<=>?@A½ The [3][2] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.][0float][+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_diffrn_reflns_transf_matrix_32 cif_core.dic2.0.1matrix r#CDEFGHIJK½ The [3][3] element of the 3x3 matrix used to transform Miller indices in the DIFFRN_REFLN category into the Miller indices in the REFLN category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nodi_diffrn_reflns_transf_matrix_33  cif_core.dic2.0.1matrix#MNOPQRSTUE For each reflection class, the residual [sum av|del(I)|/sum|av(I)|] for symmetry-equivalent reflections used to calculate the average intensity av(I). The av|del(I)| term is the average absolute difference between av(I) and the individual intensities.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noen0.00.0ll0.0._diffrn_reflns_class_av_R_eq cif_core.dic2.3m#WXYZ[\]^_`m Measure [sum|sigma(net I)|/sum|net I|] for all measured intensities in a reflection class.([efloat)?+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._diffrn_reflns_class_av_sgI/IThe cif_core.dic2.3a_diffrn_reflns_class.av_uI/I alternate+)[#bcdefghijklms Measure [sum|u(net I)|/sum|net I|] for all measured intensities in a reflection class.tfloate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoer0.00.00.0._diffrn_reflns_class_av_uI/I cif_core.dic2.3_diffrn_reflns_class.av_sgI/I alternate#opqrstuvwxyz> The code identifying a certain reflection class.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesl_diffrn_reflns_class_codeore cif_core.dic2.3a1m1s2r t???#|}~€‚ƒ„…à The smallest value in angstroms for the interplanar spacings for the reflections in each measured reflection class. This is called the highest resolution for this reflection class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no angstroms0.00.00.0._diffrn_reflns_class_d_res_high cif_core.dic2.3#‡ˆ‰Š‹ŒŽ‘Þ The largest value in angstroms of the interplanar spacings for the reflections for each measured reflection class. This is called the lowest resolution for this reflection class.refloat.0.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._diffrn_reflns_class_d_res_lowe  cif_core.dic2.3l#“”•–—˜™š›œ3 Description of each reflection class.)textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*if_no _diffrn_reflns_class_description cif_core.dic2.3"m=1 first order satellitesH0L0 common projection reflections??#Ÿ ¡¢£¤¥¦§¨µ The total number of measured intensities for each reflection class, excluding the systematic absences arising from centring translations.intlnumb [+-]?[0-9]+_no000._diffrn_reflns_class_number cif_core.dic2.3#ª«¬­®¯°±²³Õ The scale for a specific measurement group which is to be multiplied with the net intensity to place all intensities in the DIFFRN_REFLN or REFLN list on a common scale.]?[floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_diffrn_scale_group_I_net cif_core.dic2.0.1#µ¶·¸¹º»¼½¾ì The value of _diffrn_scale_group.code must uniquely identify a record in the DIFFRN_SCALE_GROUP list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_diffrn_scale_group_code cif_core.dic2.0.1_diffrn_refln.scale_group_code12c1c2[2????#ÀÁÂÃÄÅÆÇÈÉÊd The current in milliamperes at which the radiation source was operated.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno milliamperes_diffrn_source_current cif_core.dic2.0.1#ÌÍÎÏÐÑÒÓÔL A description of special aspects of the radiation source used.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9]+no]+_diffrn_source_details cif_core.dic2.0.1_ma#ÖרÙÚÛÜÝ^ This data item is a pointer to _diffrn.id in the DIFFRN category.f codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*FRNyesg _diffrn.idr  diffrn_source 1LN diffrn _diffrn.id#ßàáâãäåæçè" Synchrotron beamline.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no'_diffrn_source.ndb_synchrotron_beamline cif_rcsb.dic1.1]#êëìíîïðñ Synchrotron site.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno9]#_diffrn_source.ndb_synchrotron_sites cif_rcsb.dic1.1c#óôõö÷øùú# Wavelength of radiation. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noic_diffrn_source.rcsb_wavelengthhe cif_rcsb.dic1.1 #üýþÿC Comma separated list of wavelengths or wavelength range.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#_diffrn_source.rcsb_wavelength_list cif_rcsb.dic1.1 #    _ The power in kilowatts at which the radiation source was operated.tfloatbetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno(( kilowatts]*[_diffrn_source_power cif_core.dic2.0.1#E The dimensions of the source as viewed from the sample.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*easnosi_diffrn_source_sizei cif_core.dic2.0.1 8mm x 0.4 mm fine-focusbroad focus([??[e# !8 The general class of the radiation source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_diffrn_radiation_source_diffrn_source  cifdic.c91cif_core.dic|]1.02.0in sealed X-ray tubenuclear reactorspallation sourceelectron microscoperotating-anode X-ray tubesynchrotron??????##$%&'()*+,Ø The complement of the angle in degrees between the normal to the surface of the X-ray tube target and the primary X-ray beam for beams generated by traditional X-ray tubes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nofldegreese0.000.0090.00.0090.090.0_diffrn_source_take-off_angle cif_core.dic2.31.5#./0123456789:· The chemical element symbol for the X-ray target (usually the anode) used to generate X-rays. This can also be used for spallation sources.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_diffrn_source_target.00 cif_core.dic2.0.1rn_gHHeLiBeBCNOFNeNaMgAlSiPSClArKCaScTiVCrMnFeCoNiCuZnGaGeAsSeBrKrRbSrYZrNbMoTcRuRhPdAgCdInSnSbTeIXeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaWReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaUNpPuAmCmBkCfEsFmMdNoLrg???????????????????????????????????????????????????????????????????????????????????????????????????????#<=>?@ABCDEA The make, model or name of the source of radiation.r etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*om no _diffrn_source_type cif_core.dic2.0.1+-] NSLS beamline X8CRigaku RU200??#GHIJKLMNOPa The voltage in kilovolts at which the radiation source was operated.c mfloatoupnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno  kilovoltsN_R_diffrn_source_voltage s cif_core.dic2.0.1umb#RSTUVWXYZT The code identifying a reflection measured as a standard reflection with the indices _diffrn_standard_refln.index_h, _diffrn_standard_refln.index_k and _diffrn_standard_refln.index_l. This is the same code as the _diffrn_refln.standard_code in the DIFFRN_REFLN list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesf_diffrn_standard_refln_code cif_core.dic2.0.1-9*_diffrn_refln.standard_code_12c1c2f_????#\]^_`abcdef^ This data item is a pointer to _diffrn.id in the DIFFRN category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yeso _diffrn.idoadiffrn_standard_refln0-91[0-diffrn([ _diffrn.id[+#hijklmnopqq Miller index h of a standard reflection used in the diffraction measurement process. int numb [+-]?[0-9]+oyest_diffrn_standard_refln_index_har cif_core.dic2.0.1~!@_diffrn_standard_refln.index_k_diffrn_standard_refln.index_l miller_index#stuvwxyz{|q Miller index k of a standard reflection used in the diffraction measurement process.intnumb [+-]?[0-9]+`yesz_diffrn_standard_refln_index_kn. cif_core.dic2.0.1_diffrn_standard_refln.index_h_diffrn_standard_refln.index_l miller_index#~€‚ƒ„…†‡q Miller index l of a standard reflection used in the diffraction measurement process.n_bintnumb [+-]?[0-9]+yes_diffrn_standard_refln_index_l cif_core.dic2.0.1_diffrn_standard_refln.index_h_diffrn_standard_refln.index_k miller_index#‰Š‹ŒŽ‘’â The percentage decrease in the mean of the intensities for the set of standard reflections from the start of the measurement process to the end. This value usually affords a measure of the overall decay in crystal quality during the diffraction measurement process. Negative values are used in exceptional instances where the final intensities are greater than the initial ones.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no100.0._(100.0100.0+=_diffrn_standards_decay_% cif_core.dic2.0.1st#”•–—˜™š›œ^ This data item is a pointer to _diffrn.id in the DIFFRN category.urcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0-9yes- _diffrn.id[0diffrn_standards1diffrnlo _diffrn.idif#Ÿ ¡¢£¤¥¦§¨} The number of reflection intensities between the measurement of standard reflection intensities.intnumb [+-]?[0-9]+"no!@00-9.0 _diffrn_standards_interval_count cif_core.dic2.0.1#ª«¬­®¯°±²³l The time in minutes between the measurement of standard reflection intensities.floatextnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noifminuteso00ur.0_diffrn_standards_interval_time2 cif_core.dic2.0.1eal#µ¶·¸¹º»¼½¾¿ƒ The number of unique standard reflections used during the measurement of the diffraction intensities.int numb [+-]?[0-9]+lnoes00or.0 _diffrn_standards_number cif_core.dic2.0.1 #ÁÂÃÄÅÆÇÈÉÊ© The standard uncertainty (estimated standard deviation) of the individual mean standard scales applied to the intensity data..3floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_diffrn_standards_scale_sigma ch cif_core.dic2.0.1ay #ÌÍÎÏÐÑÒÓÔÕ{ The standard uncertainty of the individual mean standard scales applied to the intensity data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._diffrn_standards_scale_u cif_core.dic2.3_diffrn_standards.scale_sigma alternate#רÙÚÛÜÝÞßàáâ; The type of the apparatus used for growing the crystals. Zlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*TnonFLangmuir troughs#äåæçèéê7 The type of atmosphere in which crystals were grown. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noroom air#ìíîïðñòK This data item is a pointer to _em_buffer.id in the BUFFER category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _em_buffer.idem_2d_crystal_growma2 or em_bufferce  _em_buffer.id#ôõö÷øùúûüýL This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idem_2d_crystal_grow1 citation _citation.id#ÿ6 Any additional items concerning 2d crystal growth. urtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#    ^ The value of _em_2d_crystal_grow.crystal_id must uniquely identify the sample 2d crystal._hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n_syesl#? The approximate size (microns squared) of 2d crystals imaged. nfloatdenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof_microns_squared?#- The method used for growing the crystals. _dilinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<>lipid monolayer*# !"## The number of 2d crystals imaged. intnumb [+-]?[0-9]+no#%&'()/ the pH value used for growing the crystals. floatardnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inofr4.7r#+,-./01S The value of the temperature in degrees Kelvin used for growing the crystals. ifloattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinsn293i#3456789:5 The length of time required to grow the crystals. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noerapproximately 2 days#<=>?@ABL This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idem_2d_projection_selection1citation _citation.id#DEFGHIJKLMB Any additional details used for selecting observed assemblies.uatextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nori6negative monitor contrast facilitated particle picking #OPQRSTUT The value of _em_2d_projection_selection.entry_id points to the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yese _entry.idstem_2d_projection_selection2entry _entry.id#WXYZ[\]^_`6 The method used for selecting observed assemblies.<>textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*andno+particles picked interactively from monitor#bcdefghG The number of particles selected from the projection set of images. intenumb [+-]?[0-9]+no840#jklmnopN This data item is a pointer to _software.name in the SOFTWARE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enome#rstuv_ Any additional details regarding fitting of atomic coordinates into the 3d-em volume. dtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no\ Initial local fitting was done using Chimera and then NMFF was used for flexible fitting.#xyz{|}~H This data item is a pointer to _entry_id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id em_3d_fitting1entry _entry.id#€‚ƒ„…†‡ˆ‰‘ The value of _em_3d_fitting.id must uniquely identify a fitting procedure of atomic coordinates into 3dem reconstructed volume map.][+codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*rn_yesc!_em_3d_fitting_list.3d_fitting_id.0.#‹ŒŽS The method used to fit atomic coordinates into the 3dem reconstructed map.alinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no)["Local refinement, Flexible fitting[+#’“”•–—˜D The overall B (temperature factor) value for the 3d-em volume. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noTh200h#š›œžŸ / The type of protocol used in the refinement. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no rigid bodyTh#¢£¤¥¦§¨c A flag to indicate whether fitting was carried out in real or reciprocal refinement space.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sno t RealReciprocal B??. REALRECIPROCAL??<>#ª«¬­®¯°±²? The software used for fitting atomic coordinates to the map.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nos Situs, NMFF, YUP.scx, etc.n.#´µ¶·¸¹ºP The quality of fit of the atomic coordinates into the 3dem volume map.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noCross-correlation coefficienty a#¼½¾¿ÀÁÂu The value of _em_3d_fitting_list.3d_fitting_id is a pointer to _em_3d_fitting.id in the 3d_fitting categorycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*queyes _em_3d_fitting.idem_3d_fitting_list1&<> em_3d_fitting-9*_em_3d_fitting.id#ÄÅÆÇÈÉÊËÌÍ* This data item is a unique identifier.tacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0yes0#ÏÐÑÒÓ. The chain id for the entry used in fitting. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inenoar#ÕÖרÙ. The PDB code for the entry used in fitting. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inoPDB entry 1EHZ#ÛÜÝÞßàá6 The actual pixel size of projection set of images.hefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no?i2.85.76??#ãäåæçèéN This data item is a pointer to _citation.id in the CITATION category. icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0no[e _citation.idem_3d_reconstruction1citation _citation.id#ëìíîïðñòóô“ The CTF-correction method. The Contrast Transfer Function CTF compensation for low contrast specimens (e.g. frozen-hydrated), for which phase contrast is the only significant mechanism, then higher defocus levels must be used to achieve any significant transfer, and several images at different focus levels must be combined to complete the information lost from the transfer gaps of any one image. The CTF correction can be applied to each extracted particle separately or to the whole micrograph after digitisation. The simplest level of compensation is to reverse phases at the negative lobes of the CTF.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*l dnod v The volumes were CTF-corrected in defocus groups, with an average of approximately 999 individual images per group#ö÷øùúûü9 Any additional details used in the 3d reconstruction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Y cnoH a modified version of SPIDER program was used for the reconstruction#þÿA This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d ayes> _entry.idem_3d_reconstruction2~!@entry0-9 _entry.ido#      euler angles detailstextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* prnoet#\ The value of _em_3d_reconstruction.id must uniquely identify the 3d reconstruction.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.yese#C The magnification calibration method for the 3d reconstruction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*es nod- TMV images# !"#8 The algorithm method used for the 3d-reconstruction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nocross-common linespolar Fourier transform (PFT) ??tr#%&'()*+; The nominal pixel size of the projection set of images.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no3.116.78??#-./0123¨ This item was correspondence to two type of em dataset processing_emDataSet_singleParticle.numClassAverages processing_emDataSet_icosahedral.numClassAveragesintnumb [+-]?[0-9]+no#567899 The number of particles used in the 3d reconstruction-z0intnumb [+-]?[0-9]+tno f#;<=>?@ The final resolution (in angstroms)of the 3d reconstruction.floatolunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[ angstromsoTh8.910.0??#ABCDEFGHK The method used to determine the final resolution of the 3d reconstruction. The Fourier Shell Correlation criterion as a measure of resolution is based on the concept of splitting the (2D) data set into two halves; averaging each and comparing them using the Fourier Ring Correlation (FRC) technique.wtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noFSC at 0.5 cut-off&<#JKLMNOP software nametextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#RSTUV; A description of the aggregation state of the assembly.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 2D CRYSTAL3D CRYSTALFILAMENTPARTICLETISSUECELLal??????es  2D CRYSTAL3D CRYSTALINDIVIDUAL STRUCTUREFILAMENTICOSAHEDRALPARTICLETISSUECELL????????#XYZ[\]^_`* The known composition of the assembly.tttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*catno#bcdefQ A description of any additional details describing the observed sample.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no This sample was monodisperse.it?niq#hijklmnC This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fityes _entry.idhar em_assembly>1!@#entry+-] _entry.id#pqrstuvwxy` The value of _em_assembly.id must uniquely identify a collection of observed complexes.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_em_entity_assembly.assembly_id#{|}~€f The value (in megadaltons) of the experimentally determined molecular weight of the assembly.?+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no megadaltons#‚ƒ„…†‡= The method used in determining the molecular weight.+-]textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#‰Š‹Œe The value (in megadaltons) of the theoretically determined molecular weight of the assembly. fofloatt numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnois megadaltonsc#‘’“”3 The name of the assembly of observed complexes. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*elyno wSFab Fragment of Mab1-Ia monoclonal antibody bound to Human Rhinovirus1h Nim-Ia Siteh#–—˜™š›œ8 The number of components of the biological assembly.intinumb [+-]?[0-9]+rno#žŸ ¡¢( Additional details about the buffer. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*~!@noa-&20mM NaCl, 10mM Tris-HCL,1mM MgCl2,1mM v#¤¥¦§¨©ªI The value of _em_buffer.id must uniquely identify the sample buffer.is codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes: _em_2d_crystal_grow.buffer_id_em_sample_preparation.buffer_id_em_buffer_components.buffer_id#¬­®¯°± The name of the buffer. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*"no!@Polymix bufferpr#³´µ¶·¸¹F This data item is a pointer to _em_buffer.id in the BUFFER category.ifcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*}'`yesz _em_buffer.ideseem_buffer_components1 em_buffer _em_buffer.id#»¼½¾¿ÀÁÂÃÄ4 The millimolar concentration of buffer component. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no200#ÆÇÈÉÊËÌ9 Any additional details to do with buffer composition. {}'textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*er no(PpH adjusted with NaOH#ÎÏÐÑÒÓÔ_ The value of _em_buffer_components.id must uniquely identify a component of the buffer.-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.11yes#ÖרÙÚ& The name of each buffer component. e linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*gnoce Acetic acids#ÜÝÞßàáâ" The volume of buffer component. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he noru0.200#äåæçèéê; Any additional information about the detection system. utextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?((no?|)Any other details regarding the detector.)?)#ìíîïðñò The detective_quantum_efficiency (DQE)is defined as the square of the signal-to-noise ratio in the recording device divided by the square of the signal-to-ratio in the electron beam: (SIGNAL/NOISE)2 recording device DQE = ------------------------------- (SIGNAL/NOISE)2 electron beam A DQE value of 1 indicates a perfect recorder. "DQE = 0.25" menas that the signal-to-noise ratio is reduced by half in the recording step. (0.5)**2 DQE = --------- = 0.25. (1.0)**2floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.25#ôõö÷øùúB This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ionyesh _entry.id em_detector1t_(entry'`~ _entry.id9|^#üýþÿ      ` The value of _em_detector.id must uniquely identify the detector used for imaging. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_em_imaging.detector_id#  T The detector type used for recording images. Usually film or CCD camera. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  KODAK SO163 FILMGATAN 673GATAN 676GATAN 692GATAN 794GATAN 1000GATAN 4000TVIPS BIOCAMTVIPS TEMCAM F214TVIPS TEMCAM F224TVIPS FASTSCAN F114PROSCANAMT ?????????????#       1 Details of the electron diffraction experiment catextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*fityes1entº THE MODEL WAS DERIVED USING ELECTRON DIFFRACTION AND IMAGE DATA FROM TWO DIMENSIONAL CRYSTALS OF TUBULIN INDUCED BY THE PRESENCE OF ZN++ IONS. WHAT FOLLOWS ARE THE COORDINATES FOR THE AB-TUBULIN DIMER BOUND TO TAXOL AS OBTAINED BY ELECTRON CRYSTALLOGRAPHY OF ZINC-INDUCED SHEETS. THIS IS THE UNREFINED MODEL, BUILT INTO A RAW DENSITY MAP WHERE THE RESOLUTION IN THE PLANE OF THE SHEET WAS 3.7 ANGSTROMS AND THAT PERPENDICULAR TO THE SHEET ABOUT 4.8 ANGSTROMS. THE MODEL DOES NOT CONTAIN MOST OF THE C-TERMINAL RESIDUES OF EITHER MONOMER WHICH WERE DISORDERED IN THE MAP. THE LOOP BETWEEN HELIX H1 AND STRAND S2, AND THAT BETWEEN H2 AND S3 ARE PRESENT FOR COMPLETENESS BUT WERE BUILT INTO VERY WEAK DENSITY. GIVEN THE LIMITED RESOLUTION OF THE MAP, THE CONFORMATION OF THE SIDE CHAINS, ESPECIALLY THOSE CORRESPONDING TO RESIDUES ON THE SURFACE OF THE DIMER, MUST BE TAKEN CAUTIOUSLY. IN ADDITION, BECAUSE THIS IS AN UNREFINED MODEL, CERTAIN GEOMETRY ERRORS MAY STILL BE PRESENT IN THE STRUCTURE. PLEASE TAKE THIS INTO ACCOUNT WHEN INTERPRETING YOUR OWN DATA BASED ON THE PRESENT TUBULIN STRUCTURE. ALTHOUGH THE POSITION OF RESIDUES (WITH THE EXCEPTION OF THOSE IN THE LOOPS MENTIONED ABOVE) SHOULD NOT CHANGE SIGNIFICANTLY UPON REFINEMENT, DRAWING INFORMATION AT THE LEVEL OF SIDE CHAIN CONFORMATION IS CLEARLY NOT ADVISED. FINALLY, PLEASE NOTICE THAT THE TAXOID IN THE MODEL IS THE TAXOL DERIVATIVE TAXOTERE.[0#       A This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id<>/em_electron_diffractiony1o wentryrag _entry.idono#  ! " # $ % & ' h The value of _electron_diffraction.id must uniquely identify the electron diffraction experiment.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#) * + , - [ The number of diffraction patterns used from the electron diffraction experiment.Aint]numb [+-]?[0-9]+Cnois#/ 0 1 2 3 M The number of structure factors from the electron diffraction experiment.ntiintlnumb [+-]?[0-9]+no12000)/\#5 6 7 8 9 : ; A this data item is a pointer to _entry.id in the entry category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* Thyesh _entry.idem_electron_diffraction_pattern<1@#$entry9|^ _entry.id#= > ? @ A B C D E F x the value of _electron_diffraction_pattern.id must uniquely identify the electron diffraction pattern experiment.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesi#H I J K L ' the number of images by tilt angle.intnumb [+-]?[0-9]+nomi4con#N O P Q R S T 5 the number of diffraction patterns by tilt angle.intnumb [+-]?[0-9]+no1#V W X Y Z [ \ A the tilt angle at which the diffraction pattern was obtained.intnumb [+-]?[0-9]+no#^ _ ` a b K the highest resolution d-value for the electron diffraction experiment.-int]numb [+-]?[0-9]+no5.0#d e f g h i j A this data item is a pointer to _entry.id in the entry category.9|^codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idem_electron_diffraction_phase1entry _entry.id#l m n o p q r s t u 2 the highest resolution shell error in degrees.intnumb [+-]?[0-9]+no#w x y z { t the value of _electron_diffraction_phase.id must uniquely identify the electron diffraction phase experiment.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#} ~  € ' the overall phase error in degrees.bintenumb [+-]?[0-9]+enoam#ƒ „ … † ‡ 4 the rejection criteria (phase error) in degrees.intinumb [+-]?[0-9]+bnoth#‰ Š ‹ Œ E the phase residual value for the electron diffraction experiment.intnumb [+-]?[0-9]+no# ‘ ’ “ Q This data item is a pointer to _em_assembly.id in the ASSEMBLY category.+-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_em_assembly.idem_entity_assembly1 em_assembly_em_assembly.id#• – — ˜ ™ š › œ ž * Additional details about the component.;:textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noCFab fragment generated by proteolytic cleavage of LA2 IgG antibody.#  ¡ ¢ £ ¤ ¥ ¦ L The cell from which the component was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*GATnoN CHOHELA3T3N ???P#¨ © ª « ¬ ­ ® * The cellular location of the component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noai cytoplasmendoplasmic reticulumplasma membrane???t#° ± ² ³ ´ µ ¶ ; A flag to indicate whether the component is engineered.Flinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noS YESNORON??HY#¸ ¹ º » ¼ ½ ¾ 7 The expression system used to produce the component.Ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*OMEnoWEeschericia colisaccharomyces cerevisiae1??S2#À Á Â Ã Ä Å Æ K The plasmid used in the expression system used to produce the component.Nlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*InoREpBR322pMB9 G?? M#È É Ê Ë Ì Í Î ; The organelle from which the component was obtained.Etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* DRnoFO golgimitochondrioncytoskeletonN ???V#Ð Ñ Ò Ó Ô Õ Ö e The common name of the species of the natural organism from which the component was obtained.s dtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[_#Ø Ù Ú Û Ü Q The species of the natural organism from which the component was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*of nodi#Þ ß à á â ` The strain of the natural organism from which the component was obtained, if relevant.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*r onoio DH5aBMH 71-18ele??ff#ä å æ ç è é ê N The tissue of the natural organism from which the component was obtained. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noheartlivereye lens???#ì í î ï ð ñ ò · The Gene Ontology (GO) identifier for the component. The GO id is the appropriate identifier used by the Gene Ontology Consortium. Reference: Nature Genetics vol 25:25-29 (2000).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ino GO:0005876GO:0015630??#ô õ ö ÷ ø ù ú j The value of _em_entity_assembly.id must uniquely identify each of the components of the complex.<>codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#)_em_virus_entity.entity_assembly_id_em_sample_preparation.entity_assembly_id#ü ý þ ÿ !!¸ The InterPro (IPR) identifier for the component. The IPR id is the appropriate identifier used by the Interpro Resource. Reference: Nucleic Acid Research vol 29(1):37-40(2001).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no001304002353??#!!!!!! ! mutant flagedlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noYESNO??# ! ! !!!!!6 The name of the component of the observed assembly.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no messenger RNAinitiation factor 2GroELantibody Fab fragment????#!!!!!!! number of copiestinttnumb [+-]?[0-9]+no#!!!!! oligomeric detailshe textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no#!!"!#!$!%!/ Alternative name of the component..linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noFADV-1[_#'!(!)!*!+!,!-!Z A description of types of components of the assembly of the biological structure.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no VIRUSPROTEINNUCLEIC ACIDLIGANDLABELCELLULAR COMPONENTRIBOSOME???????(#/!0!1!2!3!4!5!_ This data item is a pointer to _em_entity_assembly.id in the ENTITY_ASSEMBLY category.ecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#7!8!9!:!;! A pointer to entity id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oryyes _entity.idem_entity_assembly_list-1+-]entitys _entity.idly#=!>!?!@!A!B!C!D!E!F!W The value of _em_entity_assembly_list.id must uniquely identify the component.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes,#H!I!J!K!L!' The number of copies of the entity.intnumb [+-]?[0-9]+no#N!O!P!Q!R!' The oligomeric state of the entity.9linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#T!U!V!W!X!% The euler-alpha angle assignment.float][ numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoetdegreesm90#Z![!\!]!^!_!`!a!$ The euler-beta angle assignment.floatentnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0nodegrees90ON#c!d!e!f!g!h!i!j!K Any additional details of the euler angles distribution and assignment.ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oWEno#l!m!n!o!p!_ The value of _em_euler_angle_distribution.entry_id is a pointer to the ENTRY category.ycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t_(yes{ _entry.id-z0em_euler_angle_distribution31entry _entry.id #r!s!t!u!v!w!x!y!z!{!% The euler-gamma angle assignment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noitdegreesk0#}!~!!€!!‚!ƒ!„!¦ The value of _em_euler_angle_distribution.id must uniquely identify the euler angle assignments of the projection set used in the final reconstruction.}'codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#†!‡!ˆ!‰!Š!C This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id em_experiment1entry _entry.id#Œ!!Ž!!!‘!’!“!”!•!8 The reconstruction method used in the EM experiment.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no SINGLE PARTICLEHELICALCRYSTALLOGRAPHYTOMOGRAPHY????#—!˜!™!š!›!œ!!0 The specimen type used in the EM experiment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noVITREOUS ICE (CRYO EM)NEGATIVE STAINFREEZE SUBSTITUTION???#Ÿ! !¡!¢!£!¤!¥!Ÿ The value of _em_em_icos_virus_shells.id must uniquely identify the number and diameter of each virus protein shell and its triangulation number.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#§!¨!©!ª!«!Y The value of the diameter (in angstroms) for each protein shell of the virus. float)/\numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nopr angstromsass#­!®!¯!°!±!²!³ The triangulation number (T number) is a geometric and abstract concept that does not correspond to the structural components of an individul virus. It refers to the organisation of the geometric figure. The triangulation number, T is given by the following relationship: T= h*2 + hk +k*2, where h and k are positive integers which define the position of the five-fold vertex on the original hexagonal net.intnumb [+-]?[0-9]+mnoed4ine#´!µ!¶!·!¸!¹!º!‚ The value of _em_icos_virus_shells.virus_entity_id is a pointer to _em_virus_entity.id in the VIRUS_ENTITY category.pocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)_,yes'_em_virus_entity.idem_icos_virus_shells1ngeem_virus_entity2_em_virus_entity.id#¼!½!¾!¿!À!Á!Â!Ã!Ä!Å!N This data item is a pointer to _citation.id in the CITATION category.-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idem_image_scans1citation _citation.id#Ç!È!É!Ê!Ë!Ì!Í!Î!Ï!Ð!6 Any additional details about scanning images. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*namnoom#Ò!Ó!Ô!Õ!Ö!H This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*typyesn _entry.idassem_image_scansl 2.entry _entry.id][ #Ø!Ù!Ú!Û!Ü!Ý!Þ!ß!à!á!X The value of _em_image_scans.id must uniquely identify the images scanned. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_em_imaging.scans_id#ã!ä!å!æ!ç!è!4 The number of images scanned and digitised. intnumb [+-]?[0-9]+no#ê!ë!ì!í!î!y The optical density range (OD=-log 10 transmission). To the eye OD=1 appears light grey and OD=3 is opaque.ty.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.4#ð!ñ!ò!ó!ô!õ!ö!! The number of bits per pixel.intnumb [+-]?[0-9]+no8#ø!ù!ú!û!ü!ý!þ!= The sampling step size (microns) set on the scanner. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomicronsr#"""""" The scanner model. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  $ ZEISS SCAIEMIL 10OPTRONICSPERKIN ELMERTEMSCANEIKONIX IEEE 488NIKON COOLSCANNIKON SUPER COOLSCAN 9000IMAGE SCIENCE PATCHWORK DENSITOMETERPRIMESCANOTHER ???????????#"" " " " " "< A value of accelerating voltage (in kV) used for imaging. intnumb [+-]?[0-9]+no kilovolts!300#"""""""" astigmatismuttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*$%?no-9#"""""w The magnification value obtained for a known standard just prior to, during or just after the imaging experiment. intnumb [+-]?[0-9]+\noA-61200t_(#"" "!"""#"$"N This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.id em_imaging*[1)([citation _citation.id#&"'"(")"*"+","-"."/"_ Date (YYYY-MM-DD) of imaging experiment or the date at which a series of experiments began. slinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnohe 2001-05-08io#1"2"3"4"5"6"7"! Any additional imaging details. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*o _non weak beam illuminationde#9":";"<"=">"?"ø The camera length (in millimetres). The camera length is the product of the objective focal length and the combined magnification of the intermediate and projector lenses when the microscope is operated in the diffraction mode. float"&<numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?RnoPH millimetres#A"B"C"D"E"F"p The value of _em_imaging.detector_id must uniquely identify the type of detector used in the experiment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ICEyesE_em_detector.idT em_imaging2 em_detector_em_detector.id#H"I"J"K"L"M"N"O"P"Q" electron beam tilt paramstextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*r.node#S"T"U"V"W"M The electron dose received by the specimen (electrons per square angstrom). Tfloathe numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?\nombelectrons_angstrom_squared[00.90#Y"Z"["\"]"^"_"`"+ The source of electrons. The electron gun.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cnot FIELD EMISSION GUNLAB6TUNGSTEN HAIRPINSCHOTTKY FIELD EMISSION GUNOTHERhe?????c f#b"c"d"e"f"g"h"5 The type of energy filter spectrometer apparatus. nallinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noFEI#j"k"l"m"n"o"p"F The energy filter range in electron volts (eV)set by spectrometer. tylinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*:no'`electron_volts_,0 - 15#r"s"t"u"v"w"x"y"A This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*o _yes  _entry.idION em_imaging5entry][_ _entry.id!@##{"|"}"~""€""‚"ƒ"„"O The value of _em_imaging.id must uniquely identify each imaging experiment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*outyesm#†"‡"ˆ"‰"Š" The mode of illumination. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noat  FLOOD BEAMFLOOD BEAM LOW DOSESPOT SCANOTHER????#Œ""Ž"""‘"’"R This data item is a pointer to _em_microscope.id in the EM_MICROSCOPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he yesm#”"•"–"—"˜"' The name of the model of microscope. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no&      HITACHI H8100HITACHI HF2000HITACHI HF2000-UHRHITACHI H9000-UHRHITACHI H9000-NARHITACHI 300KEV FEGHITACHI HU1250HITACHI H-1500JEOL 2000EXJEOL 2010HTJEOL 2010UHRJEOL 2010FJEOL 3010HTJEOL 3010UHRJEOL KYOTO-3000SFFJEOL 4000EXJEOL HAREMJEOL ARM-1000JEOL KYOTO-1000JEOL ARM-1250FEI/PHILIPS CM120TFEI/PHILIPS CM200TFEI/PHILIPS CM20/STFEI/PHILIPS CM20/SOPHIEFEI/PHILIPS CM200FEG/STFEI/PHILIPS CM20/UTFEI/PHILIPS CM200FEG/UTFEI/PHILIPS CM30/TFEI/PHILIPS CM300FEG/TFEI/PHILIPS CM300FEG/HEFEI/PHILIPS CM30/STFEI/PHILIPS CM300FEG/STFEI/PHILIPS CM300FEG/UTFEI TECNAI 12FEI TECNAI 20FEI TECNAI F20FEI TECNAI F30FEI MORGAGNI&??????????????????????????????????????#š"›"œ""ž"Ÿ" " The mode of imaging. elinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no BRIGHT FIELDDARK FIELDDIFFRACTIONOTHER????#¢"£"¤"¥"¦"§"¨"T The spherical aberration coefficient (Cs) in millimetres, of the objective lens. floatNIKnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres1.4#ª"«"¬"­"®"¯"°"±"k The maximum defocus value of the objective lens (in nanometres) used to obtain the recorded images. -floatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no nanometres5000#³"´"µ"¶"·"¸"¹"º"k The minimum defocus value of the objective lens (in nanometres) used to obtain the recorded images. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snost nanometresng1200#¼"½"¾"¿"À"Á"Â"Ã"9 The magnification indicated by the microscope readout. intnumb [+-]?[0-9]+ noit60000er #Å"Æ"Ç"È"É"Ê"Ë"X The specimen temperature maximum (degrees Kelvin) for the duration of imaging. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinst#Í"Î"Ï"Ð"Ñ"Ò"X The specimen temperature minimum (degrees Kelvin) for the duration of imaging. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinsd#Ô"Õ"Ö"×"Ø"Ù"Z This data item is a pointer to _em_sample_support.id in the EM_SAMPLE_SUPPORT category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesl_em_sample_support.idame em_imaging 4t oem_sample_supportgth_em_sample_support.idon #Û"Ü"Ý"Þ"ß"à"á"â"ã"ä"d The value of _em_imaging.scans_id must uniquely identify the image_scans used in the experiment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_em_image_scans.id em_imaging3 Tem_image_scansg._em_image_scans.idid#æ"ç"è"é"ê"ë"ì"í"î"ï"? The name of the model of specimen holder used during imaging. clinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  GATAN HELIUMGATAN LIQUID NITROGENJEM3200FSC CRYOHOLDERPHILIPS ROTATION HOLDERHOME BUILDJEOLSIDE ENTRY, EUCENTRICOTHERn\t????????#ñ"ò"ó"ô"õ"ö"÷"2 The type of specimen holder used during imaging. citextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9no0-cryo#ù"ú"û"ü"ý"þ"ÿ"` The mean specimen stage temperature (degrees Kelvin) during imaging in the microscope. floatf enumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?$noz0kelvins70#########R The maximum angle at which the specimen was tilted to obtain recorded images.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees<70#$# # # # #####R The minimum angle at which the specimen was tilted to obtain recorded images. vfloatby numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0nodegrees-70l#########[ This data item is a pointer to _em_2d_crystal_grow.id in the 2D_CRYSTAL_GROW category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no##### #K This data item is a pointer to _em_buffer.id in the BUFFER category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*g eno  _em_buffer.idharem_sample_preparation!@#1-9* em_bufferesm _em_buffer.id"#"###$#%#&#'#(#)#*#+#$ Details on the sample preparationtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*LOOnoD 1234|Pm Selectively stained by injection of horseradish peroxidase, embedded in Spurr's resin and cut into 2-3 um thick sections. Enzyme Preparations. S. cerevisiae PDC was purified to near homogeneity from baker's yeast by modification of a published procedure. Highly purified E1 was obtained by resolution of PDC with 2 M NaCl at pH 7.3 followed by FPLC on a Superdex 200 column. The weight-average molecular weight of the PDC was determined by light scattering measurement to be ~8 x 106. On the basis of the known molecular weight of the complex and its component enzymes and the experimentally determined polypeptide chain ratios of E2/BP/E3, we estimated that the subunit composition of the S. cerevisiae PDC is ~24 E1 tetramers, 60 E2 monomers, 12 BP monomers, and 8 E3 dimers. Sufficient E1 was added to a sample of the PDC preparation to increase the molar ratio of E1/E2 core to 60:1. This product is designated larger PDC or ~60 E1/E2 core PDC embedment in vitreous ice. Detergent-solubilized particles eluted from the cation-exchange column were directly adsorbed for 1 min to parlodion carbon-coated copper grids rendered hydrophilic by glow discharge at low pressure in air. Grids were washed with 4 drops of double-distilled water and stained with 2 drops of 0.75% uranyl formate. Images were recorded on Eastman Kodak Co. SO-163 sheet film with a Hitachi H-7000 electron microscope operated at 100 kV. Electron micrographs of single particles adsorbed to the carbon film were digitized using a Leafscan-45 scanner (Leaf Systems, Inc., Westborough, MA).#-#.#/#0#1#2#3#X This data item is a pointer to _entity_assembly.id in the entity_assembly category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*"yes_em_entity_assembly.id#5#6#7#8#9#:#A This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idem_sample_preparation"3entry _entry.id#<#=#>#?#@#A#B#C#D#E#\ The value of _em_sample_preparation.id must uniquely identify the sample preparation.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*anoyes'_em_vitrification.sample_preparation_id#G#H#I#J#K#L#. The pH value of the observed sample buffer. ofloatordnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[e5.5]#N#O#P#Q#R#S#T#W The value of the concentration (mg per milliliter) of the complex in the sample.cfloatut.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no mg_per_ml1.35#V#W#X#Y#Z#[#\#]#^ This data item is a pointer to _em_sample_support.id in the EM_SAMPLE_SUPPORT category.[0codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*"no_em_sample_support.idem_sample_preparation2em_sample_support_em_sample_support.id #_#`#a#b#c#d#e#f#g#h#L This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idem_sample_support1 dacitation _citation.id#j#k#l#m#n#o#p#q#r#s#J A description of any additional details concerning the sample support. thtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noCThis grid plus sample was kept at -170 deg C for a month before use#u#v#w#x#y#z#{#- The support material covering the em grid.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noag CARBONFORMVAR PLUS CARBONCELLULOSE ACETATE PLUS CARBONPARLODION PLUS CARBONHOLEY CARBON?????"#}#~##€##‚#ƒ#8 The name of the material from which the grid is made.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*EnoDJ  COPPERCOPPER/PALLADIUMCOPPER/RHODIUMGOLDNICKELPLATINUMTUNGSTENTITANIUMMOLYBDENUM ?????????#…#†#‡#ˆ#‰#Š#‹#8 The value of the mesh size (per inch) of the em grid.intnumb [+-]?[0-9]+no400##Ž###‘#’#“#" A description of the grid type.. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+no[+ SLOTAPERTUREDIAMONDHEXAGONAL????#•#–#—#˜#™#š#›#V The value of _em_sample_support.id must uniquely identify the sample support.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][+yes!_em_imaging.sample_support_id_em_sample_preparation.support_id##ž#Ÿ# #¡#¢#@ A description of the method used to produce the support film.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][+no?0/1%formvar in chloroform cast on distilled water#¤#¥#¦#§#¨#©#ª#= A description of the grid plus support film pretreatment. GROtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+-]no#glow-discharged for 30 sec in argon#¬#­#®#¯#°#±#²#C This data item is a pointer to _entry.id in the ENTRY category.:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesl _entry.idem_single_particle_entity1r.ientry _entry.id#´#µ#¶#·#¸#¹#º#»#¼#½#& The single particle symmetry type.[ linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  ASYMMETRICCYCLICDIHEDRALTETRAHEDRALOCTAHEDRALICOSAHEDRALMIXED SYMMETRYnd??????? #¿#À#Á#Â#Ã#Ä#Å#. Additional details about this virus entityt textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* wnohe#Ç#È#É#Ê#Ë#0 Flag to indicate if the virus is empty or not.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nosiYESNOtet??mo#Í#Î#Ï#Ð#Ñ#Ò#Ó#] This data item is a pointer to _em_virus_entity.id in the ENTITY_ASSEMBLY category. Dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* weyes _em_entity_assembly.idn em_virus_entityr1ndeem_entity_assemblysc_em_entity_assembly.idir#Õ#Ö#×#Ø#Ù#Ú#Û#Ü#Ý#Þ#6 Flag to indicate if the virus is enveloped or not.ctlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noo YESNOere??ng#à#á#â#ã#ä#å#æ#_ The International Committee on Taxonomy of Viruses (ICTV) Taxon Identifier is the Virus Code used throughout the ICTV database (ICTVdb). The ICTVdb id is the appropriate identifier used by the International Committee on Taxonomy of Viruses Resource. Reference: Virus Taxonomy, Academic Press (1999). ISBN:0123702003.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hnoemNL-54 to#è#é#ê#ë#ì#í#î#6 Is the unique identifier for VIRUS_ENTITY category.ntcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes%_em_icos_virus_shells.virus_entity_id#ð#ñ#ò#ó#ô#õ#/ The host category description for the virus.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  ALGAEARCHAEABACTERIA(EUBACTERIA)FUNGIINVERTEBRATESPLANTAE (HIGHER PLANTS)PROTOZOAVERTEBRATES????????#÷#ø#ù#ú#û#ü#ý#3 The host cell from which the virus was isolated.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*vnoe HELACHOe?? #ÿ#$$$$$$5 The host species from which the virus was isolated.#linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no homo sapiensgallus gallus??te#$$ $ $ $ $ $1 The isolate from which the virus was obtained.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_nopo STRAINSEROTYPESEROCOMPLEXSUBSPECIESSPECIESOTHER??????#$$$$$$$ The type of virus.}'`linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rno VIRIONSATELLITEPRIONVIROIDVIRUS-LIKE PARTICLE?????#$$$$$$$H This data item is a pointer to _citation.id in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t ano C _citation.idem_vitrification1#citation _citation.id#$ $!$"$#$$$%$&$'$($! This is the name of the cryogen."&<linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*AnoBO HELIUMNITROGENPROPANEETHANEMETHANEFREON 22FREON 12OTHERNONE ?????????#*$+$,$-$.$/$0$3 Any additional details relating to vitrification.{textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*OPPnoAL.Vitrification carried out in argon atmosphere.MO#2$3$4$5$6$7$8$A This data item is a pointer to _entry.id in the ENTRY category.of codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]yes _entry.id00em_vitrification3#entry _entry.id#:$;$<$=$>$?$@$A$B$C$@ The humidity (%) in the vicinity of the vitrification process. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no90#E$F$G$H$I$J$K$[ The value of _em_vitrification.id must uniquely identify the vitrification procedure. >codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e_syesm#M$N$O$P$Q$; The type of instrument used in the vitrification process. htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*;:"no!@Reichert plunger#S$T$U$V$W$X$Y$" The procedure for vitrification. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*etrnoRO"blot for 2 seconds before plunging_,#[$\$]$^$_$`$a$b This data item is a pointer to _em_sample_preparation.id in the EM_SAMPLE_PREPARATION category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odenoar_em_sample_preparation.id%A-em_vitrification2em_sample_preparation_pa_em_sample_preparation.id#c$d$e$f$g$h$i$j$k$l$I The temperature (in degrees Kelvin) at which vitrification took place. floatharnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvinsC4.2R#n$o$p$q$r$s$t$u$y The length of time after an event effecting the sample that vitrification was induced and a description of the event. yt textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* wnohe%30 msec after spraying with effector'#w$x$y$z${$|$}$= A description of special aspects of the entity.-z0textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*#no#$€$$‚$ƒ$4 Formula mass in daltons of the entity.floatodenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_noem1.01.0_v.1.0#…$†$‡$ˆ$‰$Š$‹$Ò The value of _entity.id must uniquely identify a record in the ENTITY list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes!$)'*$&$%*$$#(""_atom_site.label_entity_id_entity_keywords.entity_id_entity_link.entity_id_1_entity_link.entity_id_2_entity_name_com.entity_id_entity_name_sys.entity_id_entity_poly.entity_id_entity_src_gen.entity_id_entity_src_nat.entity_id_struct_asym.entity_id_struct_ref.entity_id_pdbx_entity_name.entity_id_pdbx_prerelease_seq.entity_id_pdbx_entity_assembly.entity_id_pdbx_entity_src_syn.entity_id_entity.pdbx_parent_entity_id_pdbx_entity_nonpoly.entity_id_pdbx_entity_prod_protocol.entity_id_pdbx_entity_src_gen_prod_other.entity_id_pdbx_entity_src_gen_prod_pcr.entity_id_pdbx_entity_src_gen_prod_digest.entity_id_pdbx_entity_src_gen_clone.entity_id_pdbx_entity_src_gen_express.entity_id_pdbx_entity_src_gen_lysis.entity_id_pdbx_entity_src_gen_refold.entity_id_pdbx_entity_src_gen_proteolysis.entity_id_pdbx_entity_src_gen_chrom.entity_id_pdbx_entity_src_gen_fract.entity_id_pdbx_entity_src_gen_pure.entity_id_pdbx_entity_src_gen_character.entity_id_pdbx_construct.entity_id_em_entity_assembly_list.entity_id_pdbx_struct_entity_inst.entity_id{#$Ž$$$‘$’$ A description of the entity, with the name of the entity in parenthesis. Maps to PDB compound name.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nowh_entity.ndb_description cif_rcsb.dic1.1 * ,DNA (5'-D(*GP*(CH3)CP*GP*(CH3)CP*GP*C)-3')PROFLAVINEPROTEIN (DEOXYRIBONUCLEASE I (E.C.3.1.21.1))???#”$•$–$—$˜$™$š$›$œ$$- Enzyme Commission (EC) number(s)ec-type<char¦([1-6]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-6]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*no_entity_keywords.ndb_ec cif_rcsb.dic1.1a_entity_keywords.pdbx_ecreplaces2.7.7.7r#Ÿ$ $¡$¢$£$¤$¥$¦$§$¨$©$ª$N Experimentally determined formula mass in daltons of the entity floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no'`1.01.0.1.0!_entity.rcsb_formula_weight_exptl]*r cif_rcsb.dic1.1#¬$­$®$¯$°$±$²$³$´$µ$I Method used to determine _entity.pdbx_formula_weight_exptl.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.node MASS SPEC MASS SPEC%A-?+-]#·$¸$¹$º$»$¼$½$¾$¿$- Entity fragment description(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*fnoen_entity_keywords.ndb_fragment][  cif_rcsb.dic1.1Z_entity_keywords.pdbx_fragmentreplacesKLENOW FRAGMENTREPLICASE OPERATOR HAIRPINC-TERMINAL DOMAIN???#Á$Â$Ã$Ä$Å$Æ$Ç$È$É$Ê$Ë$Ì$O Description(s) of any chemical or post-translational modificationslinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*PnoAL"_entity_keywords.rcsb_modification a cif_rcsb.dic1.1#Î$Ï$Ð$Ñ$Ò$Ó$Ô$Õ$3 Details about any entity mutation(s).ylinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]nos_entity_keywords.ndb_mutationica cif_rcsb.dic1.1_entity_keywords.pdbx_mutationreplaces Y31HDEL(298-323)??#×$Ø$Ù$Ú$Û$Ü$Ý$Þ$ß$à$á$â$c A place holder for the number of molecules of the entity in the entry.float$numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_entity.ndb_number_of_moleculesa cif_rcsb.dic1.1t1.02.03.0 vi???r#ä$å$æ$ç$è$é$ê$ë$ì$í$9 An identifier for the parent entity if this entity is part of a complex entity. For instance a chimeric entity may be decomposed into several independent chemical entities where each component entity was obtained from a different source.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_entity.rcsb_parent_entity_idedu cif_rcsb.dic1.1 _entity.id123"???Aentitytr1oROentityor _entity.idpl#ï$ð$ñ$ò$ó$ô$õ$ö$÷$ø$ù$ú$û$ü$ý$‰ The value of _entity.target_id points to a TARGETDB target idenitifier from which this entity was generated.harcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*em_nopa#ÿ$%%%%ª The method by which the sample for the entity was produced. Entities isolated directly from natural sources (tissues, soil samples etc.) are expected to have further information in the ENTITY_SRC_NAT category. Entities isolated from genetically manipulated sources are expected to have further information in the ENTITY_SRC_GEN category.ucode$uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*f tnoannatmansynle Fx> entity isolated from a natural source entity isolated from a genetically manipulated source entity obtained synthetically#%%%% % % %’ Defines the type of the entity. Polymer entities are expected to have corresponding ENTITY_POLY and associated entries. Non-polymer entities are expected to have corresponding CHEM_COMP and associated entries. Water entities are not expected to have corresponding entries in the ENTITY category.[eucode)?_uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$no polymernon-polymermacrolidewaterentity is a polymerentity is not a polymerentity is a macrolidewater in the solvent modelt u# %%%%%%%O This data item is a pointer to _entity.id in the ENTITY category.zcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_keywords1entity _entity.idnt#%%%%%%%%%%- Enzyme Commission (EC) number(s)titlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no_s_entity.pdbx_ecy replacedbyd_2.7.7.7_# %!%"%#%$%%%&%'%(%- Entity fragment description(s).genlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enoit_entity.pdbx_fragments.e replacedbytyKLENOW FRAGMENTREPLICASE OPERATOR HAIRPINC-TERMINAL DOMAINnt???n#*%+%,%-%.%/%0%1%2%- Entity mutation description(s).inslinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_entity.pdbx_mutation replacedby Y31HDEL(298-323)??pt#4%5%6%7%8%9%:%;%<%. Keywords describing this entity.* textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noA  polypeptidenatural productpolysaccharide???I#>%?%@%A%B%C%D%u A description of special aspects of a link between chemical components in the structure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]**,[no((#F%G%H%I%J%À The entity ID of the first of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*la yest _entity.id entity_link2entity)[ _entity.id]+#L%M%N%O%P%Q%R%S%T%U%Á The entity ID of the second of the two entities joined by the link. This data item is a pointer to _entity.id in the ENTITY category.rmicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][ yes< _entity.id-Z entity_link3entity _entity.idPE#W%X%Y%Z%[%\%]%^%_%`%ð For a polymer entity, the sequence number in the first of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.intsnumb [+-]?[0-9]+sno_entity_poly_seq.num entity_linkT4OMAentity_poly_seq_entity_poly_seq.num#b%c%d%e%f%g%h%i%j%k%ñ For a polymer entity, the sequence number in the second of the two entities containing the link. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.$intnumb [+-]?[0-9]+no_entity_poly_seq.num entity_link5entity_poly_seq _entity_poly_seq.num#m%n%o%p%q%r%s%t%u%v%d This data item is a pointer to _chem_link.id in the CHEM_LINK category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_link.id entity_link1 chem_link _chem_link.id #x%y%z%{%|%}%~%%€%%O This data item is a pointer to _entity.id in the ENTITY category.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.identity_name_com1entity _entity.id#ƒ%„%…%†%‡%ˆ%‰%Š%‹%Œ%+ A common name for the entity.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* cnotiHIV protease monomerhemoglobin alpha chain2-fluoro-1,4-dichloro benzenearbutinde????#Ž%%%‘%’%“%”%O This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$yes _entity.identity_name_sys1entity _entity.id #–%—%˜%™%š%›%œ%%ž%Ÿ%1 The systematic name for the entity.em_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no hydroquinone-beta-D-pyranosideEC 2.1.1.12-fluoro-1,4-dichlorobenzene???h#¡%¢%£%¤%¥%¦%§%L The system used to generate the systematic name of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pecnoe  Chemical Abstracts conventionsenzyme conventionSigma catalog???a#©%ª%«%¬%­%®%¯%O This data item is a pointer to _entity.id in the ENTITY category.fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _entity_poly_seq.entity_idth _entity.id entity_poly1entity _entity.id#±%²%³%´%µ%¶%·%¸%¹%º%»%¸ A flag to indicate whether the polymer contains at least one monomer unit with chirality different from that specified in _entity_poly.type.ucodeentuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*resno nonyesyNx67 polymer contains no monomers with different chirality abbreviation for "no" polymer contains at least one monomer with different chirality abbreviation for "yes"#½%¾%¿%À%Á%Â%Ã%² A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by _entity_poly.type.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nononyesy#opolymer contains no different linksabbreviation for "no" polymer contains at least one different linkabbreviation for "yes"#Å%Æ%Ç%È%É%Ê%Ë%‚ A flag to indicate whether the polymer contains at least one monomer that is not considered standard.ucodeucharfra)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*W FnoLInonyesyI(tpolymer contains no nonstandard monomersabbreviation for "no" polymer contains at least one nonstandard monomerabbreviation for "yes"i#Í%Î%Ï%Ð%Ñ%Ò%Ó%4 The number of monomers in the polymer.intnumb [+-]?[0-9]+no11.1#Õ%Ö%×%Ø%Ù%Ú%Û%® Chemical sequence expressed as string of one-letter amino acid codes. Modifications and non-standard amino acids are coded as X.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$_entity_poly.ndb_seq_one_letter_code cif_rcsb.dic1.1  A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other#Ý%Þ%ß%à%á%â%ã%ä%å%æ%© Cannonical chemical sequence expressed as string of one-letter amino acid codes. Modifications are coded as the parent amino acid where possible. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracilolytextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ontno l(_entity_poly.ndb_seq_one_letter_code_can cif_rcsb.dic1.1 H MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD#è%é%ê%ë%ì%í%î%ï%ð%ñ%N The PDB strand/chain id(s) corresponding to this polymer entity.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noum_entity_poly.ndb_chain_id  cif_rcsb.dic1.1 ABA,B,Ch???o#ó%ô%õ%ö%÷%ø%ù%ú%û%ü%N The sequence's target identifier registered at target database. ntlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no356560#þ%ÿ%&&&&&& The type of the polymer.;:linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nok 1polypeptide(D)polypeptide(L)polydeoxyribonucleotidepolyribonucleotidepolysaccharide(D)polysaccharide(L)polydeoxyribonucleotide/polyribonucleotide hybridcyclic-pseudo-peptideother ?????????e E#&&& & & & &C A description of special aspects of the polymer type.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 3monomer Ala 16 is a D-amino acidthe oligomer contains alternating RNA and DNA units??[ #&&&&&&&O This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_poly_seq_scheme.entity_id _entity_poly.entity_idd entity_poly_seq2ode entity_poly_entity_poly.entity_id-z#&&&&&&&&&& &… A flag to indicate whether this monomer in the polymer is heterogeneous in sequence. This would be rare. syucode foucharem_)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*<>/no%?no-9_pdbx_poly_seq_scheme.heterononyesyi-)sequence is not heterogeneous at this monomerabbreviation for "no"sequence is heterogeneous at this monomerabbreviation for "yes"#"&#&$&%&&&'&(&)&*&d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodes cucharyme)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*%yes_struct_ref_seq_dif.mon_id_pdbx_poly_seq_scheme.mon_id _chem_comp.identity_poly_seq1 chem_comp Th _chem_comp.idnte#,&-&.&/&0&1&2&3&4&5&6& The value of _entity_poly_seq.num must uniquely and sequentially identify a record in the ENTITY_POLY_SEQ list. Note that this item must be a number and that the sequence numbers must progress in increasing numerical order.eintenumb [+-]?[0-9]+ yesn11 w.1di_atom_site.label_seq_id_entity_link.entity_seq_num_1_entity_link.entity_seq_num_2_struct_ref_seq.seq_align_beg_struct_ref_seq.seq_align_end_struct_ref_seq_dif.seq_num_pdbx_poly_seq_scheme.seq_id #8&9&:&;&<&=&>&?&O This data item is a pointer to _entity.id in the ENTITY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesr _entity.identity_src_gen1entity _entity.id#A&B&C&D&E&F&G&H&I&J&‡ A unique identifier for the expression system. This should be extracted from a local list of expression systems.auline][_uchar}'`/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#L&M&N&O&P&f The common name of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomanyeastbacteria???e#R&S&T&U&V&W&X&w A description of special aspects of the natural organism from which the gene was obtained.stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ne nod #Z&[&\&]&^&• A string to indicate the life-cycle or cell development cycle in which the gene is expressed and the mature protein is active.+-]textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#`&a&b&c&d&` The genus of the natural organism from which the gene was obtained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*;:"no!@ HomoSaccharomycesEscherichia???q#f&g&h&i&j&k&l&b The species of the natural organism from which the gene was obtained.c-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*stinor  sapienscerevisiaecoline ??? #n&o&p&q&r&s&t&n The strain of the natural organism from which the gene was obtained, if relevant.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*calnose DH5aBMH 71-18g o?? #v&w&x&y&z&{&|&a The tissue of the natural organism from which the gene was obtained.ne textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tamnoicheartlivereye lens f??? #~&&€&&‚&ƒ&„&} The subcellular fraction of the tissue of the natural organism from which the gene was obtained.^-]textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dicno1  mitochondrianucleusmembraneT???T#†&‡&ˆ&‰&Š&‹&Œ&H The common name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item be derived from _entity_src_gen_express.host_org_common_name or via _entity_src_gen_express.host_org_tax_idtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*%noyeastbacteria?? #Ž&&&‘&’&“&”&  A description of special aspects of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would derived from _entity_src_gen_express.host_org_detailstextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*de(noid#–&—&˜&™&š&l The genus of the organism that served as host for the production of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no SaccharomycesEscherichia?? o#œ&&ž&Ÿ& &¡&¢&n The species of the organism that served as host for the production of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no cerevisiaecoli ??a #¤&¥&¦&§&¨&©&ª&* The strain of the organism in which the entity was expressed. Where full details of the protein production are available it would be expected that this item be derived from _entity_src_gen_express.host_org_strain or via _entity_src_gen_express.host_org_tax_idtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noer DH5aBMH 71-18s w??sy#¬&­&®&¯&°&±&²&E Information on the source which is not given elsewhere. attextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iatnoes_entity_src_gen.ndb_description cif_rcsb.dic1.1#´&µ&¶&·&¸&¹&º&»&E American Type Culture Collection tissue culture number.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eq_no_p!_entity_src_gen.ndb_gene_src_atcc_co cif_rcsb.dic1.16051#½&¾&¿&À&Á&Â&Ã&Ä&Å&Æ& Cell type.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*uenno !_entity_src_gen.ndb_gene_src_cell_PO cif_rcsb.dic1.1t ENDOTHELIALs#È&É&Ê&Ë&Ì&Í&Î&Ï&Ð&Ñ&) The specific line of cells.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inknoq_&_entity_src_gen.ndb_gene_src_cell_linese cif_rcsb.dic1.1d HELA CELLSly#Ó&Ô&Õ&Ö&×&Ø&Ù&Ú&Û&Ü&C Identifies the location inside (or outside) the cell. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*%A-no-]._entity_src_gen.ndb_gene_src_cellular_location_g cif_rcsb.dic1.1 CYTOPLASMNUCLEUS??#Þ&ß&à&á&â&ã&ä&å&æ&ç&A A domain or fragment of the molecule. om textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no.;%_entity_src_gen.ndb_gene_src_fragmento cif_rcsb.dic1.1 CYTOPLASMNUCLEUS??#é&ê&ë&ì&í&î&ï&ð&ñ&ò&0 Identifies the gene. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nony!_entity_src_gen.ndb_gene_src_gene cif_rcsb.dic1.1#ô&õ&ö&÷&ø&ù&ú&û&® NCBI Taxonomy identifier for the gene source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. d linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no:"#ý&þ&ÿ&''M Organized group of tissues that carries on a specialized function.e ntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no"_entity_src_gen.ndb_gene_src_organ-9 cif_rcsb.dic1.1KIDNEYLIVERPANCREAS???#'''''' ' ' ' '. Organized structure within cell.frtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][ no:"&_entity_src_gen.ndb_gene_src_organeller  cif_rcsb.dic1.1a MITOCHONDRIA#''''''''''! The source plasmid.atutextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$_entity_src_gen.ndb_gene_src_plasmid cif_rcsb.dic1.1e#''''''' '! The source plasmid.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no )_entity_src_gen.ndb_gene_src_plasmid_namen\t cif_rcsb.dic1.1-#"'#'$'%'&'''(')'. Scientific name of the organism.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*suenotu,_entity_src_gen.ndb_gene_src_scientific_name cif_rcsb.dic1.17 ESCHERICHIA COLI HOMO SAPIENS SACCHAROMYCES CEREVISIAEc#+','-'.'/'0'1'2'3'4'% Identifies the variant.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* hono $_entity_src_gen.ndb_gene_src_variant cif_rcsb.dic1.1 DELTAH1DELTATRPe#6'7'8'9':';'<'='>'?' Americal Tissue Culture Collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_culture_collectiontextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*sm nod !_entity_src_gen.ndb_host_org_atcc en cif_rcsb.dic1.1 #A'B'C'D'E'F'G'H'– Cell type from which the gene is derived. Where entity.target_id is provided this should be derived from details of the target.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no !_entity_src_gen.ndb_host_org_celled  cif_rcsb.dic1.1  ENDOTHELIALt#J'K'L'M'N'O'P'Q'R'S'õ A specific line of cells used as the expression system. Where full details of the protein production are available it would be expected that this item would be derived from entity_src_gen_express.host_org_cell_linee etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9no&_entity_src_gen.ndb_host_org_cell_line cif_rcsb.dic1.1HELA#U'V'W'X'Y'Z'['\']'^'p Identifies the location inside (or outside) the cell which expressed the molecule.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*in no ._entity_src_gen.ndb_host_org_cellular_locationxt cif_rcsb.dic1.1, CYTOPLASMNUCLEUS??#`'a'b'c'd'e'f'g'h'i'ç Culture collection of the expression system. Where full details of the protein production are available it would be expected that this item would be derived somehwere, but exactly where is not clear.ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*&no/_entity_src_gen.ndb_host_org_culture_collection cif_rcsb.dic1.1#k'l'm'n'o'p'q'r'9 Specific gene which expressed the molecule.ty_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no!_entity_src_gen.ndb_host_org_gene& cif_rcsb.dic1.1 HIV-1 POLGLNS7U1A (2-98, Y31H, Q36R)??? #t'u'v'w'x'y'z'{'|'}'´ NCBI Taxonomy identifier for the expression system organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#'€''‚'ƒ': Specific organ which expressed the molecule.!@textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_lono"_entity_src_gen.ndb_host_org_organTO cif_rcsb.dic1.1KIDNEY#…'†'‡'ˆ'‰'Š'‹'Œ''Ž'? Specific organelle which expressed the molecule.rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*entnon.&_entity_src_gen.ndb_host_org_organelle cif_rcsb.dic1.1C MITOCHONDRIA#'‘'’'“'”'•'–'—'˜'™'U The scientific name of the organism that served as host for the production of the entity. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_scientific_name or via _entity_src_gen_express.host_org_tax_idtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Refno ,_entity_src_gen.ndb_host_org_scientific_name cif_rcsb.dic1.1pESCHERICHIA COLISACCHAROMYCES CEREVISIAE??ec#›'œ''ž'Ÿ' '¡'¢'£'¤'\ The strain of the organism in which the entity was expressed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#_entity_src_gen.ndb_host_org_strain cif_rcsb.dic1.1AR120#¦'§'¨'©'ª'«'¬'­'®'¯'å The specific tissue which expressed the molecule. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.host_org_tissuetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no #_entity_src_gen.ndb_host_org_tissue cif_rcsb.dic1.1theartlivereye lens-9???"#±'²'³'´'µ'¶'·'¸'¹'º'W The fraction of the tissue which expressed the molecule.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no\t,_entity_src_gen.ndb_host_org_tissue_fraction cif_rcsb.dic1.1_ mitochondrianucleusmembrane???#¼'½'¾'¿'À'Á'Â'Ã'Ä'Å'# Variant of the organism used as the expression system. Where full details of the protein production are available it would be expected that this item be derived from entity_src_gen_express.host_org_variant or via _entity_src_gen_express.host_org_tax_idtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ficnohe$_entity_src_gen.ndb_host_org_variant cif_rcsb.dic1.1? TRP-LACLAMBDA DE3otu??y_#Ç'È'É'Ê'Ë'Ì'Í'Î'Ï'Ð'Ê Identifies the vector used. Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_clone.vector_name.artextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*entnon.#_entity_src_gen.ndb_host_org_vector cif_rcsb.dic1.1ePBIT36PET15BPUC18'???#Ò'Ó'Ô'Õ'Ö'×'Ø'Ù'Ú'Û'à Identifies the type of vector used (plasmid, virus, or cosmid). Where full details of the protein production are available it would be expected that this item would be derived from _entity_src_gen_express.vector_type.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no(_entity_src_gen.ndb_host_org_vector_type cif_rcsb.dic1.1COSMIDPLASMID??#Ý'Þ'ß'à'á'â'ã'ä'å'æ'W A description of special aspects of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from _pdbx_construct.details of the construct pointed to from _entity_src_gen_express.plasmid_id.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#è'é'ê'ë'ì'< The name of the plasmid that produced the entity in the host organism. Where full details of the protein production are available it would be expected that this item would be derived from _pdbx_construct.name of the construct pointed to from _entity_src_gen_express.plasmid_id.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'nopET3CpT123sab?? #î'ï'ð'ñ'ò'ó'ô' A pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category. The indentified sequence is the initial construct.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*'no_pdbx_construct.identity_src_gen2'pdbx_construct_pdbx_construct.id#ö'÷'ø'ù'ú'û'ü'ý'þ'ÿ'` The common name of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noy_manyeastbacteria???_#(((((((q A description of special aspects of the organism from which the entity was isolated.][ textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*en.norg# ( ( ( ( (O This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*sioyesg _entity.idceentity_src_natpe1 AEentitydd _entity.id #((((((((((K The genus of the organism from which the entity was isolated.Ltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[  HomoSaccharomycesEscherichia???#(((((( (8 Americal Tissue Culture Collection number.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_entity_src_nat.ndb_atcc cif_rcsb.dic1.16051#"(#($(%(&('((()(*(+(% A particular cell type.rgatextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*;:"no!@_entity_src_nat.ndb_cell cif_rcsb.dic1.1_BHK-21el#-(.(/(0(1(2(3(4(5(6() The specific line of cells.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e nodu_entity_src_nat.ndb_cell_linels  cif_rcsb.dic1.1oHELA#8(9(:(;(<(=(>(?(@(A(C Identifies the location inside (or outside) the cell./textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*scinome%_entity_src_nat.ndb_cellular_locationSCH cif_rcsb.dic1.1I#C(D(E(F(G(H(I(J(3 A domain or fragment of the molecule.htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[ _entity_src_nat.ndb_fragment cif_rcsb.dic1.1#L(M(N(O(P(Q(R(S(© NCBI Taxonomy identifier for the source organism. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noiv#U(V(W(X(Y(L Organized group of tissues that carries on a specialized function.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*n\tno>/_entity_src_nat.ndb_organ cif_rcsb.dic1.1.KIDNEYis#[(\(](^(_(`(a(b(c(d(. Organized structure within cell.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m uno e_entity_src_nat.ndb_organelledet cif_rcsb.dic1.1a MITOCHONDRIA#f(g(h(i(j(k(l(m(n(o(D Scientific name of the organism of the natural source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*csbno'_entity_src_nat.ndb_organism_scientific cif_rcsb.dic1.1 BOS TAURUSSUS SCROFAASPERGILLUS ORYZAE???#q(r(s(t(u(v(w(x(y(z(( Details about the plasmid.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[ #_entity_src_nat.ndb_plasmid_details] cif_rcsb.dic1.1_PLC28 DERIVATIVE#|(}(~((€((‚(ƒ(„(…(. The plasmid containing the gene.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* vinosm _entity_src_nat.ndb_plasmid_name cif_rcsb.dic1.1wpB322ted#‡(ˆ(‰(Š(‹(Œ((Ž(((M Identifies the secretion from which the molecule was isolated. dictextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'no_entity_src_nat.ndb_secretion cif_rcsb.dic1.1salivaurinevenom???s#’(“(”(•(–(—(˜(™(š(›(% Identifies the variant.t ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nod _entity_src_nat.ndb_variants cif_rcsb.dic1.1r#(ž(Ÿ( (¡(¢(£(¤(M The species of the organism from which the entity was isolated. Ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*re nols sapienscerevisiaecolible???e#¦(§(¨(©(ª(«(¬(L The strain of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'no DH5aBMH 71-18??#®(¯(°(±(²(³(´(L The tissue of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_conoheartlivereye lens???u#¶(·(¸(¹(º(»(¼(w The subcellular fraction of the tissue of the organism from which the entity was isolated.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9no mitochondrianucleusmembrane???#¾(¿(À(Á(Â(Ã(Ä(© The value of _entry.id identifies the data block. Note that this item need not be a number; it can be any unique identifier.~!@codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_audit_block_code cif_core.dic2.0.1K!"#(&)#%#$)##"' $%!')#_atom_sites.entry_id_cell.entry_id_cell_measurement.entry_id_chemical.entry_id_chemical_formula.entry_id_computing.entry_id_database.entry_id_database_PDB_matrix.entry_id_entry_link.entry_id_exptl.entry_id_geom.entry_id_journal.entry_id_phasing_averaging.entry_id_phasing_isomorphous.entry_id_phasing_MAD.entry_id_phasing_MIR.entry_id_publ.entry_id_publ_manuscript_incl.entry_id_refine.entry_id_refine_analyze.entry_id_reflns.entry_id_struct.entry_id_struct_keywords.entry_id_struct_mon_details.entry_id_symmetry.entry_id_pdbx_audit.entry_id_pdbx_version.entry_id_pdbx_database_message.entry_id_pdbx_database_proc.entry_id_pdbx_database_status.entry_id_pdbx_refine.entry_id_pdbx_nmr_details.entry_id_pdbx_nmr_constraints.entry_id_pdbx_nmr_ensemble.entry_id_pdbx_nmr_ensemble_rms.entry_id_pdbx_nmr_representative.entry_id_pdbx_nmr_refine.entry_id_pdbx_nmr_force_constants.entry_id_ndb_struct_conf_na.entry_id_ndb_struct_feature_na.entry_id_pdbx_entity_prod_protocol.entry_id_pdbx_entity_src_gen_prod_other.entry_id_pdbx_entity_src_gen_prod_pcr.entry_id_pdbx_entity_src_gen_prod_digest.entry_id_pdbx_entity_src_gen_clone.entry_id_pdbx_entity_src_gen_express.entry_id_pdbx_entity_src_gen_lysis.entry_id_pdbx_entity_src_gen_refold.entry_id_pdbx_entity_src_gen_proteolysis.entry_id_pdbx_entity_src_gen_chrom.entry_id_pdbx_entity_src_gen_fract.entry_id_pdbx_entity_src_gen_pure.entry_id_pdbx_entity_src_gen_character.entry_id_pdbx_construct.entry_id_pdbx_construct_feature.entry_id_em_assembly.entry_id_em_sample_preparation.entry_id_em_vitrification.entry_id_em_imaging.entry_id_em_detector.entry_id_em_image_scans.entry_id_em_2d_projection_selection.entry_id_em_euler_angle_distribution.entry_id_em_3d_reconstruction.entry_id_em_3d_fitting.entry_id_em_electron_diffraction.entry_id_em_electron_diffraction_phase.entry_id_em_electron_diffraction_pattern.entry_id_em_experiment.entry_id_em_single_particle_entity.entry_id_pdbx_exptl_pd.entry_id_pdbx_soln_scatter.entry_id_pdbx_helical_symmetry.entry_id_pdbx_point_symmetry.entry_id_pdbx_entry_details.entry_id#Æ(Ç(È(É(Ê(Ë(Ì(Í(Î(_ Document Object Identifier (DOI) for this entry registered with http://crossref.org. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#Ð(Ñ(Ò(Ó(Ô( A description of the relationship between the data blocks identified by _entry_link.id and _entry_link.entry_id.n. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mannol _audit_link_block_descriptionBan cif_core.dic2.0.18(1#Ö(×(Ø(Ù(Ú(Û(Ü(Ý(M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* onyesz _entry.id entry_link1n\tentry{}' _entry.id0-9#ß(à(á(â(ã(ä(å(æ(ç(è(s The value of _entry_link.id identifies a data block related to the current data block. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes,_audit_link_block_code-9 cif_core.dic2.0.1ty_#ê(ë(ì(í(î(ï(ð(ñ(½ The absorption coefficient mu in reciprocal millimetres calculated from the atomic content of the cell, the density and the radiation wavelength.n\tfloat{}'numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof_reciprocal_millimetres0.00.0SC.0.0_exptl_absorpt_coefficient_mu cif_core.dic2.0.1#ó(ô(õ(ö(÷(ø(ù(ú(û(ü(ý(ã The maximum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.00.00.0smi1.01.00.0_exptl_absorpt_correction_T_max, cif_core.dic2.0.1^-]#ÿ()))))))))ã The minimum transmission factor for the crystal and radiation. The maximum and minimum transmission factors are also referred to as the absorption correction A or 1/A*. float<>/numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosb1.00.00.01.01.00.0_exptl_absorpt_correction_T_min cif_core.dic2.0.1(# ) ) ) )))))))² The absorption correction type and method. The value 'empirical' should NOT be used unless more detailed information is not available.ucode(uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_exptl_absorpt_correction_typeie cif_core.dic2.0.1ent    analyticalcylinderempiricalgaussianintegrationmulti-scannonenumericalpsi-scanrefdelfspheresc   analytical from crystal shapecylindricalempirical from intensitiesGaussian from crystal shapeintegration from crystal shapesymmetry-related measurementsno correction appliednumerical from crystal shapepsi-scan correctionsrefined from delta-Fspherical[ #))))))))))° Description of the absorption process applied to the intensities. A literature reference should be supplied for psi-scan techniques.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*^-]no_exptl_absorpt_process_details cif_core.dic2.0.1(Tompa analytical# )!)")#)$)%)&)')()))b The total number of crystals used in the measurement of intensities.inttnumb [+-]?[0-9]+-no-911.1to_exptl_crystals_number cif_core.dic2.0.1(#+),)-).)/)0)1)2)3)4)™ Any special information about the experimental work prior to the intensity measurement. See also _exptl_crystal.preparation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_b_exptl_special_detailsic cif_core.dic2.0.1#6)7)8)9):);)<)=)M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*celyesc _entry.idntrexptl.en1emientryntr _entry.idtry#?)@)A)B)C)D)E)F)G)H)0 The method used in the experiment.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyesn X-RAY DIFFRACTIONNEUTRON DIFFRACTIONFIBER DIFFRACTIONELECTRON CRYSTALLOGRAPHYELECTRON MICROSCOPYSOLUTION NMRSOLID-STATE NMRSOLUTION SCATTERINGy_????????#J)K)L)M)N)O)P)J A description of special aspects of the experimental method.ontextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ntinoot 29 structuresminimized average structure??sr#R)S)T)U)V)W)X)ð The effective number of electrons in the crystal unit cell contributing to F(000). This may contain dispersion contributions and is calculated as F(000) = [ sum (f~r~^2^ + f~i~^2^) ]^1/2^ f~r~ = real part of the scattering factors at theta = 0 degree f~i~ = imaginary part of the scattering factors at theta = 0 degree the sum is taken over each atom in the unit cellintynumb [+-]?[0-9]+inott11m_.1ac_exptl_crystal_F_000 cif_core.dic2.0.1ron#Z)[)\)])^)_)`)a)b)c)( The colour of the crystal.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_colour cif_core.dic2.0.1 dark green#e)f)g)h)i)j)k)l)m)n)º The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.k_linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_colour_lustre cif_core.dic2.3_exptl_crystal.colour alternate metallicdullclearnte???h#p)q)r)s)t)u)v)w)x)y)z){)º The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.f_linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_colour_modifier cif_core.dic2.3_exptl_crystal.colour ab alternateent  lightdarkwhitishblackishgrayishbrownishreddishpinkishorangishyellowishgreenishbluish ????????????#})~))€))‚)ƒ)„)…)†)‡)ˆ)º The enumeration list of standardized names developed for the International Centre for Diffraction Data. The colour of a crystal is given by the combination of _exptl_crystal.colour_modifier with _exptl_crystal.colour_primary, as in 'dark-green' or 'bluish-violet', if necessary combined with _exptl_crystal.colour_lustre, as in 'metallic-green'.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)no?[_exptl_crystal_colour_primary.00 cif_core.dic2.3._exptl_crystal.colourrre alternate colourlesswhiteblackgraybrownredpinkorangeyellowgreenblueviolet ????????????#Š)‹)Œ))Ž)))‘)’)“)”)•)% The density of the crystal, expressed as the ratio of the volume of the asymmetric unit to the molecular mass of a monomer of the structure, in units of angstroms^3^ per dalton. Ref: Matthews, B. W. (1968). J. Mol. Biol. 33, 491-497.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#—)˜)™)š)›)  Density values calculated from the crystal cell and contents. The units are megagrams per cubic metre (grams per cubic centimetre).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno0.00.0.0.0_exptl_crystal_density_diffrnteg cif_core.dic2.0.1sca#)ž)Ÿ) )¡)¢)£)¤)¥)¦)· Density values measured using standard chemical and physical methods. The units are megagrams per cubic metre (grams per cubic centimetre).floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomegagrams_per_cubic_metrecri0.00.0pt0.0._exptl_crystal_density_mease cif_core.dic2.3d_exptl_crystal.density_meas_esdnassociated_esdxtesdr#¨)©)ª)«)¬)­)®)¯)°)±)²)³)´)µ)N The estimated standard deviation of _exptl_crystal.density_meas.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noThmegagrams_per_cubic_metren t_exptl_crystal.density_measnassociated_value#·)¸)¹)º)»)¼)½)¾)| The value above which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas.float ponumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?>no@#megagrams_per_cubic_metre0.00.00.0._exptl_crystal_density_meas_gt.i cif_core.dic2.3_exptl_crystal.density_meas alternate2.5Æ lower limit for the density (only the range within which the density lies was given in the original paper)#À)Á)Â)Ã)Ä)Å)Æ)Ç)È)É)Ê)Ë)Ì)Í)Î)| The value below which the density measured using standard chemical and physical methods lies. The units are megagrams per cubic metre (grams per cubic centimetre). _exptl_crystal.density_meas_gt and _exptl_crystal.density_meas_lt should not be used to report new experimental work, for which _exptl_crystal.density_meas should be used. These items are intended for use in reporting information in existing databases and archives which would be misleading if reported under _exptl_crystal.density_meas.floatns numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snobumegagrams_per_cubic_metrelat0.00.0 0.0._exptl_crystal_density_meas_lt  cif_core.dic2.3t_exptl_crystal.density_meas  alternate~ =1.05.0 tÆspecimen floats in water upper limit for the density (only the range within which the density lies was given in the original paper)st#Ð)Ñ)Ò)Ó)Ô)Õ)Ö)×)Ø)Ù)Ú)Û)Ü)Ý)Þ)h Temperature in kelvins at which _exptl_crystal.density_meas was determined.float][ numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof_kelvins0.00.0rk0.0. _exptl_crystal_density_meas_temp cif_core.dic2.3esd#à)á)â)ã)ä)å)æ)ç)è)é)ê)ë)b The estimated standard deviation of _exptl_crystal.density_meas_temp.hefloatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoinkelvinsr#í)î)ï)ð)ñ)ò)' Temperature in kelvins above which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp. floatis numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_ckelvinsr0.00.0-g0.0.#_exptl_crystal_density_meas_temp_gte cif_core.dic2.3s _exptl_crystal.density_meas_temp alternate#ô)õ)ö)÷)ø)ù)ú)û)ü)ý)þ)ÿ)*' Temperature in kelvins below which _exptl_crystal.density_meas was determined. _exptl_crystal.density_meas_temp_gt and _exptl_crystal.density_meas_temp_lt should not be used for reporting new work, for which the correct temperature of measurement should be given. These items are intended for use in reporting information stored in databases or archives which would be misleading if reported under _exptl_crystal.density_meas_temp.lfloattalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noxpkelvinsu0.00.0da0.0.#_exptl_crystal_density_meas_temp_ltm cif_core.dic2.3_ _exptl_crystal.density_meas_temp alternateine300r The density was measured at some unspecified temperature below room temperature.p#******* * * * * ****E The method used to measure _exptl_crystal.density_meas.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_density_method cif_core.dic2.0.1sit#********Î Density value P calculated from the crystal cell and contents, expressed as per cent solvent. P = 1 - (1.23 N MMass) / V N = the number of molecules in the unit cell MMass = the molecular mass of each molecule (gm/mole) V = the volume of the unit cell (A^3^) 1.23 = a conversion factor evaluated as: (0.74 cm^3^/g) (10^24^ A^3^/cm^3^) -------------------------------------- (6.02*10^23^) molecules/mole where 0.74 is an assumed value for the partial specific volume of the moleculestfloatffrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#***** *!*« A description of the quality and habit of the crystal. The crystal dimensions should not normally be reported here; use instead the specific items in the EXPTL_CRYSTAL category relating to size for the gross dimensions of the crystal and data items in the EXPTL_CRYSTAL_FACE category to describe the relationship between individual faces.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_exptl_crystal_description cif_core.dic2.0.1ima##*$*%*&*'*(*)***à The value of _exptl_crystal.id must uniquely identify a record in the EXPTL_CRYSTAL list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* whyess_exptl_crystal_idrd  cif_core.dic2.0.1cal#('-_diffrn.crystal_id_exptl_crystal_grow.crystal_id_exptl_crystal_face.crystal_id_exptl_crystal_grow_comp.crystal_id_refln.crystal_id_pdbx_exptl_crystal_grow_comp.crystal_id_pdbx_exptl_crystal_grow_sol.crystal_id_pdbx_exptl_crystal_cryo_treatment.crystal_idns#,*-*.*/*0*1*2*3*4*m The image format for the file containing the image of crystal specified as an RFC2045/RFC2046 mime type. umblinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no(_exptl_crystal.rcsb_crystal_image_format cif_rcsb.dic1.1pjpeggiftiffi???c#6*7*8*9*:*;*<*=*>*?*7 The URL for an a file containing the image of crystal.hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no%_exptl_crystal.rcsb_crystal_image_url) cif_rcsb.dic1.1#A*B*C*D*E*F*G*H*³ The of the distribution of mis-orientation angles specified in degrees of all the unit cells in the crystal. Lower mosaicity indicates better ordered crystals. lfloat_ltnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nol_degrees_#J*K*L*M*N*O*> The uncertainty in the mosaicity estimate for the crystal.stfloatas.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9]degreesu#Q*R*S*T*U*V*Š Details of crystal growth and preparation of the crystal (e.g. mounting) prior to the intensity measurements.r textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* thnoli_exptl_crystal_preparation  cif_core.dic2.0.1+mounted in an argon-filled quartz capillary#X*Y*Z*[*\*]*^*_*`*a*¸ The maximum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.0.0.0_exptl_crystal_size_max cif_core.dic2.0.1#c*d*e*f*g*h*i*j*k*l*m*· The medial dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoch millimetress0.00.0 .0.0_exptl_crystal_size_mid_ cif_core.dic2.0.1_cr#o*p*q*r*s*t*u*v*w*x*y*¸ The minimum dimension of the crystal. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment.floatptlnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no([ millimetres+0.00.0.0.0_exptl_crystal_size_min cif_core.dic2.0.1nsi#{*|*}*~**€**‚*ƒ*„*…*× The radius of the crystal, if the crystal is a sphere or a cylinder. This item may appear in a list with _exptl_crystal.id if multiple crystals are used in the experiment. floatl.dnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno  millimetresi0.00.0wh.0.0_exptl_crystal_size_rade cif_core.dic2.0.1ite#‡*ˆ*‰*Š*‹*Œ**Ž***‘*l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nsuyes_exptl_crystal.idexptl_crystal_face_m1ltm exptl_crystal_exptl_crystal.idyst#“*”*•*–*—*˜*™*š*›*œ*— The chi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoy_degrees_exptl_crystal_face_diffr_chi;:" cif_core.dic2.0.1#ž*Ÿ* *¡*¢*£*¤*¥*¦*™ The kappa diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.d cfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noN degreesr_exptl_crystal_face_diffr_kappa  cif_core.dic2.0.1of #¨*©*ª*«*¬*­*®*¯*°*— The phi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist.ofloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no degreeso_exptl_crystal_face_diffr_phi cif_core.dic2.0.19]+#²*³*´*µ*¶*·*¸*¹*º*— The psi diffractometer setting angle in degrees for a specific crystal face associated with _exptl_crystal_face.perp_dist..float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noicdegreesX_exptl_crystal_face_diffr_psiela cif_core.dic2.0.1ion#¼*½*¾*¿*À*Á*Â*Ã*Ä*x Miller index h of the crystal face associated with the value _exptl_crystal_face.perp_dist.intnumb [+-]?[0-9]+.yes_exptl_crystal_face_index_h cif_core.dic2.0.1_exptl_crystal_face.index_k_exptl_crystal_face.index_l miller_index#Æ*Ç*È*É*Ê*Ë*Ì*Í*Î*Ï*x Miller index k of the crystal face associated with the value _exptl_crystal_face.perp_dist.inthnumb [+-]?[0-9]+tyes_exptl_crystal_face_index_k cif_core.dic2.0.1dif_exptl_crystal_face.index_h_exptl_crystal_face.index_lys miller_index#Ñ*Ò*Ó*Ô*Õ*Ö*×*Ø*Ù*Ú*x Miller index l of the crystal face associated with the value _exptl_crystal_face.perp_dist.intnumb [+-]?[0-9]+yesf_exptl_crystal_face_index_lm cif_core.dic2.0.1RFC_exptl_crystal_face.index_h_exptl_crystal_face.index_k_( miller_index#Ü*Ý*Þ*ß*à*á*â*ã*ä*å*~ The perpendicular distance in millimetres from the face to the centre of rotation of the crystal.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres<0.00.0-Z.0.0_exptl_crystal_face_perp_distrys cif_core.dic2.0.1dic#ç*è*é*ê*ë*ì*í*î*ï*ð*ñ*D The physical apparatus in which the crystal was grown.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* innott Linbro platesandwich boxACA plates???9#ó*ô*õ*ö*÷*ø*ù*a The nature of the gas or gas mixture in which the crystal was grown.ncetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-9room airnitrogenargon)])???e#û*ü*ý*þ*ÿ*++l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_exptl_crystal.id{}'exptl_crystal_growth1oli exptl_crystall_p_exptl_crystal.idore#++++++ + + + +E A description of special aspects of the crystal growth.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*in no eur Solution 2 was prepared as a well solution and mixed. A droplet containing 2 \ml of solution 1 was delivered onto a cover slip; 2 \ml of solution 2 was added to the droplet without mixing. Crystal plates were originally stored at room temperature for 1 week but no nucleation occurred. They were then transferred to 4 degrees C, at which temperature well formed single crystals grew in 2 days. The dependence on pH for successful crystal growth is very sharp. At pH 7.4 only showers of tiny crystals grew, at pH 7.5 well formed single crystals grew, at pH 7.6 no crystallization occurred at all.???r#+++++++3 The method used to grow the crystals.+textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_cbatch precipitationbatch dialysishanging drop vapor diffusionsitting drop vapor diffusion*????#+++++++h A literature reference that describes the method used to grow the crystals.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no]+McPherson et al., 19889]?#++ +!+"+#+$+* The pH at which the crystal was grown. If more than one pH was employed during the crystallization process, the final pH should be noted here and the protocol involving multiple pH values should be described in _exptl_crystal_grow.details.-zfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno0.00.0st.0.07.47.64.3???#&+'+(+)+*+++,+-+.+, Text description of crystal grow procedure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-9 _exptl_crystal_grow.rcsb_details cif_rcsb.dic1.1_=PEG 4000, potassium phosphate, magnesium chloride, cacodylateore?#0+1+2+3+4+5+6+7+8+9+q The range of pH values at which the crystal was grown. Used when a point estimate of pH is not appropriate.e alinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-9!_exptl_crystal_grow.rcsb_pH_range([e cif_rcsb.dic1.1 5.6 - 6.4?yst#;+<+=+>+?+@+A+B+C+D+` The ambient pressure in kilopascals at which the crystal was grown.float denumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno kilopascals0.00.0-9.0.0 _exptl_crystal_grow.pressure_esdassociated_esdesd#F+G+H+I+J+K+L+M+N+O+P+u The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.pressure.angfloat fonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nooa kilopascals_exptl_crystal_grow.pressureassociated_value#R+S+T+U+V+W+X+Y+_ A description of the protocol used for seeding the crystal growth.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ithno  Ëmacroseeding Microcrystals were introduced from a previous crystal growth experiment by transfer with a human hair.a??#[+\+]+^+_+`+a+i A literature reference that describes the protocol used to seed the crystal. _etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*esnoxpStura et al., 1989#c+d+e+f+g+h+i+c The temperature in kelvins at which the crystal was grown. If more than one temperature was employed during the crystallization process, the final temperature should be noted here and the protocol involving multiple temperatures should be described in _exptl_crystal_grow.details..floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nokelvins0.00.0.0.0_exptl_crystal_grow.temp_esdassociated_esdesd#k+l+m+n+o+p+q+r+s+t+u+k A description of special aspects of temperature control during crystal growth.ltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rysnof_#w+x+y+z+{+q The standard uncertainty (estimated standard deviation) of _exptl_crystal_grow.temp.harfloatn\tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoA kelvins_exptl_crystal_grow.tempassociated_value#}+~++€++‚+ƒ+„+u The approximate time that the crystal took to grow to the size used for data collection.$%?textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no overnight2-4 days6 months???#†+‡+ˆ+‰+Š+‹+Œ+: The concentration of the solution component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pno.i200 \ml0.1 ml_gr??li#Ž+++‘+’+“+”+l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*~!@yes-_exptl_crystal.idexptl_crystal_grow_comp 1  exptl_crystalred_exptl_crystal.id #–+—+˜+™+š+›+œ++ž+Ÿ+­ A description of any special aspects of the solution component. When the solution component is the one that contains the macromolecule, this could be the specification of the buffer in which the macromolecule was stored. When the solution component is a buffer component, this could be the methods (or formula) used to achieve a desired pH. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no TÎ'in 3 mM NaAzide The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/MES buffer, pH 7.5, 3 mM NaAzide in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured.???r#¡+¢+£+¤+¥+¦+§+õ The value of _exptl_crystal_grow_comp.id must uniquely identify each item in the EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yest1Aprotein in buffer???/#©+ª+«+¬+­+®+¯+> A common name for the component of the solution.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noon protein in bufferacetic acid??at#±+²+³+´+µ+¶+·+j An identifier for the solution to which the given solution component belongs.])linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no4. 1well solutionsolution A???#¹+º+»+¼+½+¾+¿+3 The volume of the solution component.,linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.nols200 \ml0.1 ml??G #Á+Â+Ã+Ä+Å+Æ+Ç+¢ A description of geometry not covered by the existing data names in the GEOM categories, such as least-squares planes. ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*@#$noz0_geom_special_detailsexp cif_core.dic2.0.1#É+Ê+Ë+Ì+Í+Î+Ï+Ð+M This data item is a pointer to _entry.id in the ENTRY category. amcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*wn.yesa _entry.idgeom1[0-entry)([ _entry.id][+#Ò+Ó+Ô+Õ+Ö+×+Ø+Ù+Ú+Û+à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label+_atom_site.auth_asym_id] geom_angle1asc atom_sitel_c_atom_site.auth_asym_ido#Ý+Þ+ß+à+á+â+ã+ä+å+æ+ç+á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ingcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*viono mm_atom_site_auth_labell_atom_site.auth_asym_idw geom_angle 2  atom_siter.a_atom_site.auth_asym_id#é+ê+ë+ì+í+î+ï+ð+ñ+ò+ó+à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id geom_anglete3 in atom_site th_atom_site.auth_asym_id #õ+ö+÷+ø+ù+ú+û+ü+ý+þ+ÿ+à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ystnompmm_atom_site_auth_label_atom_site.auth_atom_id geom_angle1 atom_site+_atom_site.auth_atom_id#,,,,,,,, , , ,á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*viano mm_atom_site_auth_label._atom_site.auth_atom_id geom_angle-92[0- atom_site][0_atom_site.auth_atom_id# ,,,,,,,,,,,à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode\tchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noghmm_atom_site_auth_label_atom_site.auth_atom_id geom_angle3 atom_site_atom_site.auth_atom_id#,,,,,,, ,!,",#,à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*al.no mm_atom_site_auth_labelg_atom_site.auth_comp_id geom_angle/\1%A- atom_site_atom_site.auth_comp_idi#%,&,',(,),*,+,,,-,.,/,á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.he codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cifno tmm_atom_site_auth_labelc_atom_site.auth_comp_id  geom_angleco2  atom_siteuff_atom_site.auth_comp_id #1,2,3,4,5,6,7,8,9,:,;,à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*. Bnoonmm_atom_site_auth_label _atom_site.auth_comp_idp geom_angle t3  atom_site _atom_site.auth_comp_id #=,>,?,@,A,B,C,D,E,F,G,ß An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.Scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bernoe mm_atom_site_auth_labeli_atom_site.auth_seq_idar geom_angle.;1'`~ atom_site9|^_atom_site.auth_seq_id#I,J,K,L,M,N,O,P,Q,R,S,à An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_angle2  atom_sitetif_atom_site.auth_seq_idth#U,V,W,X,Y,Z,[,\,],^,_,ß An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*,.;no`~mm_atom_site_auth_label_atom_site.auth_seq_id geom_angle3+ atom_site_atom_site.auth_seq_id#a,b,c,d,e,f,g,h,i,j,k,Î The identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.spcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+yes_geom_angle_atom_site_label_1 cif_core.dic2.0.1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3 _atom_site.id_en geom_angleY 1 am atom_site _atom_site.id&<>#m,n,o,p,q,r,s,t,u,v,w,x,y,z, The identifier of the second of the three atom sites that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category. itcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*E cyes_geom_angle_atom_site_label_2&<> cif_core.dic2.0.1_geom_angle.atom_site_id_1_geom_angle.atom_site_id_3 _atom_site.idang geom_angle2sit atom_site_si _atom_site.id+#|,},~,,€,,‚,ƒ,„,…,†,‡,ˆ,‰,Î The identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.E codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*a-zyeso_geom_angle_atom_site_label_3_la cif_core.dic2.0.1idw_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2 _atom_site.id geom_angle3 atom_site _atom_site.id+#‹,Œ,,Ž,,,‘,’,“,”,•,–,—,˜,à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nongmm_atom_site_labelom_atom_site.label_alt_id_ geom_angle1+ atom_site_atom_site.label_alt_id#š,›,œ,,ž,Ÿ, ,¡,¢,£,¤,á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.^-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tomnomm_atom_site_label_atom_site.label_alt_idi geom_angle2, atom_site_atom_site.label_alt_id#¦,§,¨,©,ª,«,¬,­,®,¯,°,à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atonoh_mm_atom_site_label-9_atom_site.label_alt_id0 geom_angle.a3id atom_site,_atom_site.label_alt_id#²,³,´,µ,¶,·,¸,¹,º,»,¼,á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.{}'codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosimm_atom_site_labelom_atom_site.label_asym_id geom_angleto1th_ atom_site_atom_site.label_asym_id#¾,¿,À,Á,Â,Ã,Ä,Å,Æ,Ç,È,â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category./\codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosimm_atom_site_labelom_atom_site.label_asym_id geom_angleto2th_ atom_site_atom_site.label_asym_id#Ê,Ë,Ì,Í,Î,Ï,Ð,Ñ,Ò,Ó,Ô,á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.&<>codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*elcnotomm_atom_site_label_atom_site.label_asym_id geom_angle3e.a atom_site,_atom_site.label_asym_id#Ö,×,Ø,Ù,Ú,Û,Ü,Ý,Þ,ß,à,á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.&<>atcodeA-char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no.amm_atom_site_labelng_atom_site.label_atom_id geom_anglesi1omp atom_site,_atom_site.label_atom_id#â,ã,ä,å,æ,ç,è,é,ê,ë,ì,â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.'`atcode9*char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_sinoq_mm_atom_site_label_atom_site.label_atom_id geom_angleh_2 atom_site,_atom_site.label_atom_id#î,ï,ð,ñ,ò,ó,ô,õ,ö,÷,ø,á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.%A-atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*th_nomm_atom_site_label _atom_site.label_atom_id geom_angleth3 atom_site_atom_site.label_atom_id#ú,û,ü,ý,þ,ÿ,-----á An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.-9*ucodeucharm_a)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dnoommm_atom_site_label_atom_site.label_comp_id geom_angle1, atom_site_atom_site.label_comp_id#--- - - - - ----â An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodele_ucharel_)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noe.mm_atom_site_labelat_atom_site.label_comp_id geom_angleng2 atom_sitesit_atom_site.label_comp_id#-----------á An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.OM_ucode uchar it)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*}'`no-zmm_atom_site_label_atom_site.label_comp_id geom_anglere3 atom_site_atom_site.label_comp_id#-- -!-"-#-$-%-&-'-(-à An optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb [+-]?[0-9]+ noit_atom_site.label_seq_id  geom_angle1 atom_site][__atom_site.label_seq_id*#*-+-,---.-/-0-1-2-3-á An optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+ nona_atom_site.label_seq_ide geom_angleth2  atom_siteang_atom_site.label_seq_idt#5-6-7-8-9-:-;-<-=->-à An optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+no_atom_site.label_seq_id geom_angleAn3 id atom_siteeco_atom_site.label_seq_id #@-A-B-C-D-E-F-G-H-I-. Pointer to _atom_site.pdbx_PDB_model_num'`intznumb [+-]?[0-9]+note_geom_angle.ndb_model_numalt cif_rcsb.dic1.1_atom_site.pdbx_PDB_model_num_si geom_angle1, atom_site_atom_site.pdbx_PDB_model_num#K-L-M-N-O-P-Q-R-S-T-U-V-W-+ Pointer to _atom_site.pdbx_PDB_ins_code. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noTO(_geom_angle.ndb_atom_site_PDB_ins_code_1 cif_rcsb.dic1.1z_atom_site.pdbx_PDB_ins_code geom_angle1_si atom_site_atom_site.pdbx_PDB_ins_code#Y-Z-[-\-]-^-_-`-a-b-c-d-e-+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* thno (_geom_angle.ndb_atom_site_PDB_ins_code_2 cif_rcsb.dic1.1t_atom_site.pdbx_PDB_ins_code geom_anglery2 atom_site_atom_site.pdbx_PDB_ins_code#g-h-i-j-k-l-m-n-o-p-q-r-s-+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no(_geom_angle.ndb_atom_site_PDB_ins_code_3 cif_rcsb.dic1.1 _atom_site.pdbx_PDB_ins_code geom_anglein3le. atom_siteThi_atom_site.pdbx_PDB_ins_code#u-v-w-x-y-z-{-|-}-~--€--– This code signals whether the angle is referred to in a publication or should be placed in a table of significant angles.ucode,uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_geom_angle_publ_flag, cif_core.dic2.0.1onanonyesyf$ do not include angle in special listabbreviation for "no"do include angle in special listabbreviation for "yes" #ƒ-„-…-†-‡-ˆ-‰-Š-‹-Œ-j The symmetry code of the first of the three atom sites that define the angle.sisymop_idchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?,yes1_555_geom_angle_site_symmetry_1 cif_core.dic2.0.1 id.47_645f"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ysit#Ž---‘-’-“-”-•-–-—-˜-k The symmetry code of the second of the three atom sites that define the angle.msymopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_angle_site_symmetry_2 cif_core.dic2.0.1 .47_645d"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on yem #š-›-œ--ž-Ÿ- -¡-¢-£-¤-j The symmetry code of the third of the three atom sites that define the angle.h_symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_angle_site_symmetry_3 cif_core.dic2.0.1,.47_645 "!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y #¦-§-¨-©-ª-«-¬-­-®-¯-°-® Angle in degrees defined by the three sites _geom_angle.atom_site_id_1, _geom_angle.atom_site_id_2 and _geom_angle.atom_site_id_3.tofloatatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees _geom_angle cif_core.dic2.0.1 An_geom_angle.value_esdirsassociated_esdteesd #²-³-´-µ-¶-·-¸-¹-º-»-¼-½-j The standard uncertainty (estimated standard deviation) of _geom_angle.value.tefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoeldegrees_geom_angle.valueassociated_value#¿-À-Á-Â-Ã-Ä-Å-Æ-Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.)/\codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no.lmm_atom_site_auth_labelg_atom_site.auth_asym_idt geom_bonde.l1_id atom_site-_atom_site.auth_asym_id#È-É-Ê-Ë-Ì-Í-Î-Ï-Ð-Ñ-Ò-Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.;:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*lnotomm_atom_site_auth_labelm_atom_site.auth_asym_idm geom_bondato2bel atom_site_atom_site.auth_asym_id#Ô-Õ-Ö-×-Ø-Ù-Ú-Û-Ü-Ý-Þ-Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.]+ atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no[_mm_atom_site_auth_label*_atom_site.auth_atom_id geom_bond1 atom_site_atom_site.auth_atom_id#à-á-â-ã-ä-å-æ-ç-è-é-ê-Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-nomm_atom_site_auth_label_atom_site.auth_atom_id geom_bond2- atom_site_atom_site.auth_atom_idi#ì-í-î-ï-ð-ñ-ò-ó-ô-õ-ö-Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-nomm_atom_site_auth_label_atom_site.auth_comp_ide geom_bonddbx1l_n atom_site_atom_site.auth_comp_id#ø-ù-ú-û-ü-ý-þ-ÿ-...Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category._acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)/\noA-mm_atom_site_auth_label_atom_site.auth_comp_idD geom_bond2dic atom_site_atom_site.auth_comp_id#..... . . . . ..Ü An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.1tnotomm_atom_site_auth_label_atom_site.auth_seq_id geom_bond1e.p atom_site_atom_site.auth_seq_id#...........Ý An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.eomcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odenomm_atom_site_auth_label_atom_site.auth_seq_id geom_bond2 atom_site_atom_site.auth_seq_id #.... .!.".#.$.%.&.Ë The identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* inyess_geom_bond_atom_site_label_1 cif_core.dic2.0.1_geom_bond.atom_site_id_2 _atom_site.id- geom_bond1 atom_site  _atom_site.idde #(.).*.+.,.-.../.0.1.2.3.4.5.Ì The identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-yes_geom_bond_atom_site_label_2 cif_core.dic2.0.1-_geom_bond.atom_site_id_1 _atom_site.id  geom_bondde 2con atom_siteom  _atom_site.id #7.8.9.:.;.<.=.>.?.@.A.B.C.D.Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_idh geom_bondf t1of  atom_sitetes_atom_site.label_alt_id #F.G.H.I.J.K.L.M.N.O.P.Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_ide geom_bond th2  atom_sitem_a_atom_site.label_alt_ide#R.S.T.U.V.W.X.Y.Z.[.\.Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_labelst_atom_site.label_asym_id geom_bond 1  atom_sitealu_atom_site.label_asym_id#^._.`.a.b.c.d.e.f.g.h.ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s anoo mm_atom_site_label t_atom_site.label_asym_id geom_bondode2har atom_site&<>_atom_site.label_asym_id#j.k.l.m.n.o.p.q.r.s.t.Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atatcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ponoatmm_atom_site_labele _atom_site.label_atom_id geom_bond1 atom_site)/\_atom_site.label_atom_id#v.w.x.y.z.{.|.}.~..€.ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.iatcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ternosimm_atom_site_label _atom_site.label_atom_id geom_bond2 atom_site<>/_atom_site.label_atom_id#‚.ƒ.„.….†.‡.ˆ.‰.Š.‹.Œ.Þ An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.atucode uchardef)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ponoatmm_atom_site_labele _atom_site.label_comp_id geom_bonde1har atom_site;:"_atom_site.label_comp_id#Ž...‘.’.“.”.•.–.—.˜.ß An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.oucodehatuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s anoo mm_atom_site_label t_atom_site.label_comp_id geom_bondode2har atom_site&<>_atom_site.label_comp_id#š.›.œ..ž.Ÿ. .¡.¢.£.¤.Ý An optional identifier of the first of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. atintanumb [+-]?[0-9]+dno _atom_site.label_seq_ide geom_bonduth1in  atom_site A_atom_site.label_seq_ide#¦.§.¨.©.ª.«.¬.­.®.¯.Þ An optional identifier of the second of the two atom sites that define the bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb [+-]?[0-9]+ nohe_atom_site.label_seq_id  geom_bondnd.2  atom_siteem _atom_site.label_seq_id_#±.².³.´.µ.¶.·.¸.¹.º.< The intramolecular bond distance in angstroms.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_geom_bond_distance cif_core.dic2.0.1 _geom_bond.dist_esd associated_esdatesda#¼.½.¾.¿.À.Á.Â.Ã.Ä.Å.Æ.Ç.È.É.h The standard uncertainty (estimated standard deviation) of _geom_bond.dist.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.a angstroms._geom_bond.distassociated_value#Ë.Ì.Í.Î.Ï.Ð.Ñ.Ò.. Pointer to _atom_site.pdbx_PDB_model_num int numb [+-]?[0-9]+ no.i_geom_bond.ndb_model_num cif_rcsb.dic1.1_atom_site.pdbx_PDB_model_num%A- geom_bond1 atom_siteom__atom_site.pdbx_PDB_model_num#Ô.Õ.Ö.×.Ø.Ù.Ú.Û.Ü.Ý.Þ.ß.à.+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no'_geom_bond.ndb_atom_site_PDB_ins_code_1  cif_rcsb.dic1.1a_atom_site.pdbx_PDB_ins_code geom_bonds d1is  atom_sitem_s_atom_site.pdbx_PDB_ins_code#â.ã.ä.å.æ.ç.è.é.ê.ë.ì.í.î.+ Pointer to _atom_site.pdbx_PDB_ins_code._codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nom '_geom_bond.ndb_atom_site_PDB_ins_code_2 cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code geom_bond2 atom_site._atom_site.pdbx_PDB_ins_code#ð.ñ.ò.ó.ô.õ.ö.÷.ø.ù.ú.û.ü.´ This code signals whether the bond distance is referred to in a publication or should be placed in a list of significant bond distances.ucodeucharf t)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e.lnod _geom_bond_publ_flag cif_core.dic2.0.1nonyesy#do not include bond in special listabbreviation for "no"do include bond in special listabbreviation for "yes"tes#þ.ÿ.////////g The symmetry code of the first of the two atom sites that define the bond._symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?m_ayeso1_555alt_geom_bond_site_symmetry_1 cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ythe# / / / / ///////h The symmetry code of the second of the two atom sites that define the bond.symopom_char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yest1_555ato_geom_bond_site_symmetry_2 cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on yof #///////////? The bond valence calculated from _geom_bond.dist.int>numb [+-]?[0-9]+anoo _geom_bond_valence t cif_core.dic2.3d#!/"/#/$/%/&/'/(/à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*catnomm_atom_site_auth_label_atom_site.auth_asym_idA geom_contact1 atom_sitelab_atom_site.auth_asym_ido#*/+/,/-/.///0/1/2/3/4/á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.temcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* canomm_atom_site_auth_label_atom_site.auth_asym_idA geom_contact2 atom_sitelab_atom_site.auth_asym_ido#6/7/8/9/:/;//?/@/à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodeerchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*gornomm_atom_site_auth_label_atom_site.auth_atom_idz geom_contact1 atom_sitele _atom_site.auth_atom_idd#B/C/D/E/F/G/H/I/J/K/L/á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.is atcodeatchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noatmm_atom_site_auth_label:_atom_site.auth_atom_id] geom_contact2om_ atom_site_atom_site.auth_atom_id#N/O/P/Q/R/S/T/U/V/W/X/à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* atnotamm_atom_site_auth_labeld_atom_site.auth_comp_idl geom_contact1uth atom_site_atom_site.auth_comp_idl#Z/[/\/]/^/_/`/a/b/c/d/á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.catcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atonoelmm_atom_site_auth_label_atom_site.auth_comp_id geom_contact2 atom_site._atom_site.auth_comp_id#f/g/h/i/j/k/l/m/n/o/p/ß An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_contact1 atom_site_atom_site.auth_seq_id #r/s/t/u/v/w/x/y/z/{/|/à An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* tonoe.mm_atom_site_auth_label _atom_site.auth_seq_id+  geom_contact2d.n atom_site_atom_site.auth_seq_id#~//€//‚/ƒ/„/…/†/‡/ˆ/Î The identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category.;:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*om_yess_geom_contact_atom_site_label_1a cif_core.dic2.0.1ode_geom_contact.atom_site_id_2 _atom_site.id geom_contact1 atom_site. _atom_site.id#Š/‹/Œ//Ž///‘/’/“/”/•/–/—/Ï The identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ns_yes_geom_contact_atom_site_label_2 cif_core.dic2.0.1_geom_contact.atom_site_id_1 _atom_site.id. geom_contact2de  atom_sitehe  _atom_site.idrre#™/š/›/œ//ž/Ÿ/ /¡/¢/£/¤/¥/¦/à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/nomm_atom_site_label_atom_site.label_alt_id geom_contact1 atom_site_atom_site.label_alt_idt#¨/©/ª/«/¬/­/®/¯/°/±/²/á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.iedcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_id geom_contact2 atom_site _atom_site.label_alt_idn#´/µ/¶/·/¸/¹/º/»/¼/½/¾/á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.+a codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/nomm_atom_site_label_atom_site.label_asym_id geom_contact1  atom_sitee c_atom_site.label_asym_id#À/Á/Â/Ã/Ä/Å/Æ/Ç/È/É/Ê/â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* thno mm_atom_site_label_atom_site.label_asym_id geom_contact2-9* atom_siteo_atom_site.label_asym_id#Ì/Í/Î/Ï/Ð/Ñ/Ò/Ó/Ô/Õ/Ö/á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.ct.atcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noATmm_atom_site_label_atom_site.label_atom_id geom_contact1+-] atom_site_atom_site.label_atom_id#Ø/Ù/Ú/Û/Ü/Ý/Þ/ß/à/á/â/â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category. atcodeischar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noSImm_atom_site_labeler_atom_site.label_atom_id geom_contact2^-] atom_site_atom_site.label_atom_id#ä/å/æ/ç/è/é/ê/ë/ì/í/î/á An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodeThiuchars a)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no_Smm_atom_site_labelco_atom_site.label_comp_id geom_contact10-9 atom_siteoat_atom_site.label_comp_id#ð/ñ/ò/ó/ô/õ/ö/÷/ø/ù/ú/â An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.. ucode ucharm i)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noTOmm_atom_site_labelde_atom_site.label_comp_id geom_contact2 at atom_site_atom_site.label_comp_id#ü/ý/þ/ÿ/0000000à An optional identifier of the first of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb [+-]?[0-9]+ no.a_atom_site.label_seq_id  geom_contact1 atom_site_atom_site.label_seq_id-#0 0 0 0 0 00000á An optional identifier of the second of the two atom sites that define the contact. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. ofintonumb [+-]?[0-9]+inota_atom_site.label_seq_idt geom_contact2.au atom_site _atom_site.label_seq_idc#0000000000< The interatomic contact distance in angstroms.floatth_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_geom_contact_distanceid cif_core.dic2.0.1 at_geom_contact.dist_esdefassociated_esd esdi#00 0!0"0#0$0%0&0'0(0)0*0+0k The standard uncertainty (estimated standard deviation) of _geom_contact.dist.nfloatd.nnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_geom_contact.distassociated_value#-0.0/00010203040. Pointer to _atom_site.pdbx_PDB_model_numn intTnumb [+-]?[0-9]+no_geom_contact.ndb_model_num` cif_rcsb.dic1.1_atom_site.pdbx_PDB_model_numabe geom_contact1 atom_sitegeo_atom_site.pdbx_PDB_model_num_si#60708090:0;0<0=0>0?0@0A0B0+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he noth*_geom_contact.ndb_atom_site_PDB_ins_code_1nt cif_rcsb.dic1.1i_atom_site.pdbx_PDB_ins_code geom_contact1 ca atom_siteode_atom_site.pdbx_PDB_ins_code#D0E0F0G0H0I0J0K0L0M0N0O0P0+ Pointer to _atom_site.pdbx_PDB_ins_code.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/no*_geom_contact.ndb_atom_site_PDB_ins_code_2 cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code geom_contact2nti atom_site of_atom_site.pdbx_PDB_ins_code#R0S0T0U0V0W0X0Y0Z0[0\0]0^0º This code signals whether the contact distance is referred to in a publication or should be placed in a list of significant contact distances.ucodee.luchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_geom_contact_publ_flag cif_core.dic2.0.1/nonyesy '#do not include distance in special listabbreviation for "no"do include distance in special listabbreviation for "yes"poi#`0a0b0c0d0e0f0g0h0i0j The symmetry code of the first of the two atom sites that define the contact.symop char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_contact_site_symmetry_1 cif_core.dic2.0.1.47_645a"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y it#k0l0m0n0o0p0q0r0s0t0u0k The symmetry code of the second of the two atom sites that define the contact.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_contact_site_symmetry_2 cif_core.dic2.0.1/.47_645 "!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y #w0x0y0z0{0|0}0~00€00~ The angle in degrees defined by the donor-, hydrogen- and acceptor-atom sites in a hydrogen bond.9*floatsitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0.0.0_geom_hbond_angle_DHA cif_core.dic2.0.1ier_geom_hbond.angle_DHA_esdes associated_esdfiesda#ƒ0„0…0†0‡0ˆ0‰0Š0‹0Œ00Ž000n The standard uncertainty (estimated standard deviation) of _geom_hbond.angle_DHA..lfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_geom_hbond.angle_DHAassociated_value#’0“0”0•0–0—0˜0™0Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eomnomm_atom_site_auth_label_atom_site.auth_asym_id geom_hbond1 atom_site_atom_site.auth_asym_id#›0œ00ž0Ÿ0 0¡0¢0£0¤0¥0Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_idnoommm_atom_site_auth_labelm_atom_site.auth_asym_idl geom_hbond2/ atom_site_atom_site.auth_asym_id#§0¨0©0ª0«0¬0­0®0¯0°0±0Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.-zcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*belnomm_atom_site_auth_label_atom_site.auth_asym_idi geom_hbond3/ atom_site_atom_site.auth_asym_id#³0´0µ0¶0·0¸0¹0º0»0¼0½0Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.toatcodeeqchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*atonoelmm_atom_site_auth_label_atom_site.auth_atom_id geom_hbond10 atom_site_atom_site.auth_atom_id#¿0À0Á0Â0Ã0Ä0Å0Æ0Ç0È0É0Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.matcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label_atom_site.auth_atom_id geom_hbond2 atom_site in_atom_site.auth_atom_idn#Ë0Ì0Í0Î0Ï0Ð0Ñ0Ò0Ó0Ô0Õ0Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no mm_atom_site_auth_labeln_atom_site.auth_atom_idn geom_hbondf 3tac atom_siteloa_atom_site.auth_atom_id9#×0Ø0Ù0Ú0Û0Ü0Ý0Þ0ß0à0á0Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*csbnomm_atom_site_auth_label__atom_site.auth_comp_idt geom_hbond1geo atom_sitee.p_atom_site.auth_comp_id#ã0ä0å0æ0ç0è0é0ê0ë0ì0í0Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosimm_atom_site_auth_label_atom_site.auth_comp_id geom_hbond2 atom_site_atom_site.auth_comp_id#ï0ð0ñ0ò0ó0ô0õ0ö0÷0ø0ù0Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0nomm_atom_site_auth_label_atom_site.auth_comp_id  geom_hbonds 3he  atom_siteis _atom_site.auth_comp_id #û0ü0ý0þ0ÿ0111111Ý An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.e dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0nomm_atom_site_auth_label_atom_site.auth_seq_id geom_hbond1 atom_site _atom_site.auth_seq_id t#11 1 1 1 1 11111Ú An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ppcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_hbond2 atom_site _atom_site.auth_seq_idon#11111111111Ý An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ymmcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id geom_hbond3  atom_sitele _atom_site.auth_seq_idr-#1 1!1"1#1$1%1&1'1(1)1Ì The identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0yes_geom_hbond_atom_site_label_A cif_core.dic2.0.1_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H _atom_site.id  geom_hbondeo1ngl atom_siteloa _atom_site.id#+1,1-1.1/1011121314151617181É The identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.ccecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _geom_hbond_atom_site_label_Dasy cif_core.dic2.0.1ITE_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_H _atom_site.ideom geom_hbond2ite atom_site _atom_site.idid#:1;1<1=1>1?1@1A1B1C1D1E1F1G1Ì The identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesT_geom_hbond_atom_site_label_H cif_core.dic2.0.1a-z_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D _atom_site.ididl geom_hbond3/ atom_site _atom_site.idth_#I1J1K1L1M1N1O1P1Q1R1S1T1U1V1Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.atcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*nomm_atom_site_labelte_atom_site.label_alt_ida geom_hbond1d atom_site_atom_site.label_alt_ida#X1Y1Z1[1\1]1^1_1`1a1b1Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category._codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*~!@noa-mm_atom_site_label_atom_site.label_alt_id geom_hbondh_2 atom_site_atom_site.label_alt_id#d1e1f1g1h1i1j1k1l1m1n1Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*<>/no%?mm_atom_site_label_atom_site.label_alt_ida geom_hbondsi3tom atom_sitehbo_atom_site.label_alt_idt#p1q1r1s1t1u1v1w1x1y1z1ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][ no>/mm_atom_site_label-]_atom_site.label_asym_id geom_hbond1_si atom_site_atom_site.label_asym_id#|1}1~11€11‚1ƒ1„1…1†1Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*harno[_mm_atom_site_label-z_atom_site.label_asym_id geom_hbondla2 atom_siteomp_atom_site.label_asym_id#ˆ1‰1Š1‹1Œ11Ž111‘1’1ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*harno[_mm_atom_site_label-z_atom_site.label_asym_id geom_hbondla3 atom_siteomp_atom_site.label_asym_id#”1•1–1—1˜1™1š1›1œ11ž1ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category..atcoden char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no;:mm_atom_site_label9*_atom_site.label_atom_id geom_hbondl1ato atom_siteid _atom_site.label_atom_id# 1¡1¢1£1¤1¥1¦1§1¨1©1ª1Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcode tchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no;:mm_atom_site_label9*_atom_site.label_atom_id geom_hbondl2ato atom_sited_atom_site.label_atom_id#¬1­1®1¯1°1±1²1³1´1µ1¶1ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.eatcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][_no/\mm_atom_site_label_atom_site.label_atom_id geom_hbond3e.a atom_site_atom_site.label_atom_id#¸1¹1º1»1¼1½1¾1¿1À1Á1Â1ß An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucode ucharTE )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.;:no'`mm_atom_site_label_atom_site.label_comp_id geom_hbondto1th_ atom_siteeom_atom_site.label_comp_id#Ä1Å1Æ1Ç1È1É1Ê1Ë1Ì1Í1Î1Ü An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode cuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*%A-no-]mm_atom_site_labeleo_atom_site.label_comp_id geom_hbond2 atom_site_hb_atom_site.label_comp_id#Ð1Ñ1Ò1Ó1Ô1Õ1Ö1×1Ø1Ù1Ú1ß An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodeiteucharr t)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atenomm_atom_site_label_atom_site.label_comp_id geom_hbond3 atom_sitesit_atom_site.label_comp_id#Ü1Ý1Þ1ß1à1á1â1ã1ä1å1æ1Þ An optional identifier of the acceptor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.eninttnumb [+-]?[0-9]+hnond_atom_site.label_seq_idm geom_hbondat1d i atom_site _atom_site.label_seq_ide#è1é1ê1ë1ì1í1î1ï1ð1ñ1Û An optional identifier of the donor-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+no_atom_site.label_seq_id geom_hbond 2ona atom_sitehe _atom_site.label_seq_id #ó1ô1õ1ö1÷1ø1ù1ú1û1ü1Þ An optional identifier of the hydrogen-atom site that defines the hydrogen bond. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.ltintnumb [+-]?[0-9]+no_atom_site.label_seq_id geom_hbond3 atom_site1_atom_site.label_seq_idn#þ1ÿ122222222u The distance in angstroms between the donor- and acceptor-atom sites in a hydrogen bond.-9*floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.0el.0.0_geom_hbond_distance_DA cif_core.dic2.0.1_geom_hbond.dist_DA_esdassociated_esdesd# 2 2 2 2 2222222222y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DA.&<>float%A-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoom angstromstom_geom_hbond.dist_DHassociated_value#22222222u The distance in angstroms between the donor- and hydrogen-atom sites in a hydrogen bond. floatta numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? node angstroms0.00.0'`.0.0_geom_hbond_distance_DHa cif_core.dic2.0.1e.l_geom_hbond.dist_DH_esdassociated_esdomesd#!2"2#2$2%2&2'2(2)2*2+2,2-2.2y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_DH.ydrfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no c angstromsode_geom_hbond.dist_DH:associated_value#0212223242526272y The distance in angstroms between the hydrogen- and acceptor- atom sites in a hydrogen bond.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inofi angstroms t0.00.0 .0.0_geom_hbond_distance_HAt cif_core.dic2.0.1 _geom_hbond.dist_HA_esdassociated_esdesd:#92:2;2<2=2>2?2@2A2B2C2D2E2F2y The standard uncertainty (estimated standard deviation) in angstroms of _geom_hbond.dist_HA.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoce angstromsat _geom_hbond.dist_HAhassociated_value#H2I2J2K2L2M2N2O2É This code signals whether the hydrogen-bond information is referred to in a publication or should be placed in a table of significant hydrogen-bond geometry.ucode1uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_geom_hbond_publ_flag1 cif_core.dic2.0.1onanonyesyt#do not include bond in special listabbreviation for "no"do include bond in special listabbreviation for "yes" th#Q2R2S2T2U2V2W2X2Y2Z2h The symmetry code of the acceptor-atom site that defines the hydrogen bond.symopatochar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555_geom_hbond_site_symmetry_A cif_core.dic2.0.1ona.47_645r"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ym_s#\2]2^2_2`2a2b2c2d2e2f2e The symmetry code of the donor-atom site that defines the hydrogen bond.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_5551_geom_hbond_site_symmetry_D cif_core.dic2.0.1.47_645a"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ytem#h2i2j2k2l2m2n2o2p2q2r2h The symmetry code of the hydrogen-atom site that defines the hydrogen bond.symopth_char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?1yes1_555_geom_hbond_site_symmetry_H cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y #t2u2v2w2x2y2z2{2|2}2~2ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_asym_id  geom_torsion1efi atom_site t_atom_site.auth_asym_id #€22‚2ƒ2„2…2†2‡2ˆ2‰2Š2è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_asym_id  geom_torsion2es  atom_sitee h_atom_site.auth_asym_idh#Œ22Ž222‘2’2“2”2•2–2ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*of noatmm_atom_site_auth_label _atom_site.auth_asym_id  geom_torsion3int atom_sitelab_atom_site.auth_asym_id #˜2™2š2›2œ22ž2Ÿ2 2¡2¢2è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noThmm_atom_site_auth_labelt_atom_site.auth_asym_id  geom_torsion4.lt atom_site_atom_site.auth_asym_id#¤2¥2¦2§2¨2©2ª2«2¬2­2®2ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][0no[emm_atom_site_auth_label_atom_site.auth_atom_id0 geom_torsion1geo atom_siteDA_atom_site.auth_atom_id.#°2±2²2³2´2µ2¶2·2¸2¹2º2è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode?|char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noommm_atom_site_auth_label_atom_site.auth_atom_id geom_torsion2 atom_site_atom_site.auth_atom_id#¼2½2¾2¿2À2Á2Â2Ã2Ä2Å2Æ2ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.aatcoderechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iatnomm_atom_site_auth_label_atom_site.auth_atom_id geom_torsion3 atom_site_atom_site.auth_atom_id#È2É2Ê2Ë2Ì2Í2Î2Ï2Ð2Ñ2Ò2è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no mm_atom_site_auth_labelr_atom_site.auth_atom_idc geom_torsion4ite atom_siteond_atom_site.auth_atom_idb#Ô2Õ2Ö2×2Ø2Ù2Ú2Û2Ü2Ý2Þ2ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d uno (mm_atom_site_auth_label _atom_site.auth_comp_ide geom_torsion1loa atom_site_atom_site.auth_comp_id0#à2á2â2ã2ä2å2æ2ç2è2é2ê2è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*rognoommm_atom_site_auth_label_atom_site.auth_comp_id\ geom_torsion2 atom_sitegeo_atom_site.auth_comp_id_#ì2í2î2ï2ð2ñ2ò2ó2ô2õ2ö2ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label9_atom_site.auth_comp_id geom_torsion3 atom_siteite_atom_site.auth_comp_idc#ø2ù2ú2û2ü2ý2þ2ÿ2333è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9]no8]mm_atom_site_auth_label)_atom_site.auth_comp_id geom_torsion4etr atom_siteore_atom_site.auth_comp_id#33333 3 3 3 3 33æ An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.d.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)(_no[1mm_atom_site_auth_label5_atom_site.auth_seq_idym geom_torsion1 atom_site_atom_site.auth_seq_id#33333333333ç An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noITmm_atom_site_auth_label_atom_site.auth_seq_id'` geom_torsion2 atom_siteom__atom_site.auth_seq_idsi#3333 3!3"3#3$3%3&3æ An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noSImm_atom_site_auth_label_atom_site.auth_seq_id'` geom_torsion3 atom_siteom__atom_site.auth_seq_idsi#(3)3*3+3,3-3.3/3031323ç An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noITmm_atom_site_auth_label_atom_site.auth_seq_id'` geom_torsion4 atom_siteom__atom_site.auth_seq_idsi#435363738393:3;3<3=3>3Õ The identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.angcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d iyes _geom_torsion_atom_site_label_1e cif_core.dic2.0.1)/\_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4 _atom_site.idion geom_torsion1 atom_sitee.a _atom_site.id#@3A3B3C3D3E3F3G3H3I3J3K3L3M3Ö The identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.gocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Za-yes0_geom_torsion_atom_site_label_2a cif_core.dic2.0.1id0_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4 _atom_site.id geom_torsion2 atom_site _atom_site.id#O3P3Q3R3S3T3U3V3W3X3Y3Z3[3\3Õ The identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*toryes_geom_torsion_atom_site_label_3i cif_core.dic2.0.12_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_4 _atom_site.id2 geom_torsion3ona atom_sitehe  _atom_site.idm s#^3_3`3a3b3c3d3e3f3g3h3i3j3k3Ö The identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.id in the ATOM_SITE category.omcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_geom_torsion_atom_site_label_4 cif_core.dic2.0.1_geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3 _atom_site.id de geom_torsion4  atom_site it _atom_site.idtom#m3n3o3p3q3r3s3t3u3v3w3x3y3z3ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noAnmm_atom_site_labele _atom_site.label_alt_ida geom_torsion1ors atom_site _atom_site.label_alt_idt#|3}3~33€33‚3ƒ3„3…3†3è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no mm_atom_site_labelf _atom_site.label_alt_ide geom_torsion2the atom_site _atom_site.label_alt_id #ˆ3‰3Š3‹3Œ33Ž333‘3’3ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no mm_atom_site_labeler_atom_site.label_alt_ids geom_torsion3ne  atom_site. _atom_site.label_alt_ids#”3•3–3—3˜3™3š3›3œ33ž3è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3no mm_atom_site_labelti_atom_site.label_alt_ida geom_torsion4 de atom_siteang_atom_site.label_alt_idt# 3¡3¢3£3¤3¥3¦3§3¨3©3ª3è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3nomm_atom_site_labelid_atom_site.label_asym_id geom_torsion1  atom_siteon _atom_site.label_asym_id#¬3­3®3¯3°3±3²3³3´3µ3¶3é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3nomm_atom_site_labelid_atom_site.label_asym_id geom_torsion2  atom_siteion_atom_site.label_asym_id#¸3¹3º3»3¼3½3¾3¿3À3Á3Â3è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3nomm_atom_site_labelna_atom_site.label_asym_id geom_torsion3  atom_siteors_atom_site.label_asym_id#Ä3Å3Æ3Ç3È3É3Ê3Ë3Ì3Í3Î3é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3nomm_atom_site_labelna_atom_site.label_asym_id geom_torsion4  atom_sitetor_atom_site.label_asym_id#Ð3Ñ3Ò3Ó3Ô3Õ3Ö3×3Ø3Ù3Ú3è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*3nomm_atom_site_labeler_atom_site.label_atom_id geom_torsion1  atom_site. _atom_site.label_atom_id#Ü3Ý3Þ3ß3à3á3â3ã3ä3å3æ3é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodeomchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_label_atom_site.label_atom_id geom_torsion23 atom_site _atom_site.label_atom_id#è3é3ê3ë3ì3í3î3ï3ð3ñ3ò3è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodeatchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noormm_atom_site_labelom_atom_site.label_atom_id geom_torsion3 atom_site_atom_site.label_atom_id#ô3õ3ö3÷3ø3ù3ú3û3ü3ý3þ3é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category._toatcodee_char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_tono_smm_atom_site_label_s_atom_site.label_atom_id geom_torsion4 atom_site_atom_site.label_atom_id#444444444 4 4è An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_labele__atom_site.label_comp_id geom_torsion1geo atom_sitete__atom_site.label_comp_id# 4 4444444444é An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.orsucode ucharis )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* inno mm_atom_site_label._atom_site.label_comp_id geom_torsion2a-z atom_site_atom_site.label_comp_id#44444444 4!4"4è An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode uchar it)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_label_atom_site.label_comp_id geom_torsion3+-] atom_site_atom_site.label_comp_id#$4%4&4'4(4)4*4+4,4-4.4é An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodeataucharint)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nocamm_atom_site_label_atom_site.label_comp_id geom_torsion4 atom_siteom__atom_site.label_comp_id#04142434445464748494:4ç An optional identifier of the first of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. inttnumb [+-]?[0-9]+ano i_atom_site.label_seq_idc geom_torsion1har atom_site&<>_atom_site.label_seq_id#<4=4>4?4@4A4B4C4D4E4è An optional identifier of the second of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb [+-]?[0-9]+ no _atom_site.label_seq_idt geom_torsion2 th atom_siteATO_atom_site.label_seq_id#G4H4I4J4K4L4M4N4O4P4ç An optional identifier of the third of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.nintdnumb [+-]?[0-9]+onote_atom_site.label_seq_ide geom_torsion3  atom_site a _atom_site.label_seq_idm#R4S4T4U4V4W4X4Y4Z4[4è An optional identifier of the fourth of the four atom sites that define the torsion angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+no _atom_site.label_seq_id  geom_torsion4tes atom_site _atom_site.label_seq_id #]4^4_4`4a4b4c4d4e4f4. Pointer to _atom_site.pdbx_PDB_model_numint_numb [+-]?[0-9]+lnoid_geom_torsion.ndb_model_num cif_rcsb.dic1.1i_atom_site.pdbx_PDB_model_num3 geom_torsion1 atom_site_atom_site.pdbx_PDB_model_num#h4i4j4k4l4m4n4o4p4q4r4s4t4+ Pointer to _atom_site.pdbx_PDB_ins_code.ncodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*node*_geom_torsion.ndb_atom_site_PDB_ins_code_1-z cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code geom_torsion1tor atom_site_atom_site.pdbx_PDB_ins_code#v4w4x4y4z4{4|4}4~44€44‚4+ Pointer to _atom_site.pdbx_PDB_ins_code.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*orsno *_geom_torsion.ndb_atom_site_PDB_ins_code_2m_ cif_rcsb.dic1.1 _atom_site.pdbx_PDB_ins_code geom_torsion2][  atom_site~!@_atom_site.pdbx_PDB_ins_code#„4…4†4‡4ˆ4‰4Š4‹4Œ44Ž444+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no*_geom_torsion.ndb_atom_site_PDB_ins_code_3f  cif_rcsb.dic1.1e_atom_site.pdbx_PDB_ins_code geom_torsion3his atom_siteoin_atom_site.pdbx_PDB_ins_code#’4“4”4•4–4—4˜4™4š4›4œ44ž4+ Pointer to _atom_site.pdbx_PDB_ins_code.dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*belno*_geom_torsion.ndb_atom_site_PDB_ins_code_4 cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code geom_torsion4  atom_siteona_atom_site.pdbx_PDB_ins_code# 4¡4¢4£4¤4¥4¦4§4¨4©4ª4«4¬4µ This code signals whether the torsion angle is referred to in a publication or should be placed in a table of significant torsion angles.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*3no_geom_torsion_publ_flag cif_core.dic2.0.13nonyesy$ do not include angle in special listabbreviation for "no"do include angle in special listabbreviation for "yes"e#®4¯4°4±4²4³4´4µ4¶4·4q The symmetry code of the first of the four atom sites that define the torsion angle.symope.lchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?_siyeso1_555_geom_torsion_site_symmetry_1 cif_core.dic2.0.14.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ytha#¹4º4»4¼4½4¾4¿4À4Á4Â4Ã4r The symmetry code of the second of the four atom sites that define the torsion angle.m_symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?te_yeso1_555com_geom_torsion_site_symmetry_2 cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y fo#Å4Æ4Ç4È4É4Ê4Ë4Ì4Í4Î4Ï4q The symmetry code of the third of the four atom sites that define the torsion angle.symopm_achar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?a-zyesm1_555_geom_torsion_site_symmetry_34 cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on yof #Ñ4Ò4Ó4Ô4Õ4Ö4×4Ø4Ù4Ú4Û4r The symmetry code of the fourth of the four atom sites that define the torsion angle.9*symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?toryes1_555tom_geom_torsion_site_symmetry_4_id cif_core.dic2.0.1.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on yona#Ý4Þ4ß4à4á4â4ã4ä4å4æ4ç48 The value of the torsion angle in degrees.floatcodnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nom_degrees _geom_torsioncom cif_core.dic2.0.1_geom_torsion.value_esdoassociated_esdesd#é4ê4ë4ì4í4î4ï4ð4ñ4ò4ó4ô4l The standard uncertainty (estimated standard deviation) of _geom_torsion.value.floatis numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onodegreesb_geom_torsion.valueassociated_value#ö4÷4ø4ù4ú4û4ü4ý4B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ono a_journal_coden_ASTM  cif_core.dic2.0.1 #ÿ45555555B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coden_Cambridge cif_core.dic2.0.1#5 5 5 5 5 555B Journal data items are defined by the journal staff.m_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*umbno-]_journal_coeditor_address_si cif_core.dic2.0.1ion#55555555B Journal data items are defined by the journal staff. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* node_journal_coeditor_code  cif_core.dic2.0.1er #555555 5!5B Journal data items are defined by the journal staff.tolinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coeditor_email cif_core.dic2.0.14##5$5%5&5'5(5)5*5B Journal data items are defined by the journal staff.nulinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_nonu_journal_coeditor_fax4 cif_core.dic2.0.14#,5-5.5/505152535B Journal data items are defined by the journal staff.delinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_coeditor_name cif_core.dic2.0.1#5565758595:5;5<5B Journal data items are defined by the journal staff.m_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*%A-no-]_journal_coeditor_noteso cif_core.dic2.0.12m_#>5?5@5A5B5C5D5E5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no P_journal_coeditor_phonen cif_core.dic2.0.1#G5H5I5J5K5L5M5N5B Journal data items are defined by the journal staff.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*4no_journal_data_validation_number cif_core.dic2.0.1#P5Q5R5S5T5U5V5W5B Journal data items are defined by the journal staff. yyyy-mm-ddicchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]ionno _journal_date_acceptedto cif_core.dic2.0.1#Y5Z5[5\5]5^5_5`5B Journal data items are defined by the journal staff.  yyyy-mm-ddcachar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] tonoes_journal_date_from_coeditor cif_core.dic2.0.1%A-#b5c5d5e5f5g5h5i5B Journal data items are defined by the journal staff.in yyyy-mm-ddvichar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]no_journal_date_printers_final cif_core.dic2.0.1#k5l5m5n5o5p5q5r5B Journal data items are defined by the journal staff.[1 yyyy-mm-ddsochar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]if_no_journal_date_printers_first cif_core.dic2.0.1ans#t5u5v5w5x5y5z5{5B Journal data items are defined by the journal staff. yyyy-mm-dd char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9] no _journal_date_proofs_in cif_core.dic2.0.1[1-#}5~55€55‚5ƒ5„5B Journal data items are defined by the journal staff.ns yyyy-mm-ddsychar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]4no_journal_date_proofs_out cif_core.dic2.0.1#†5‡5ˆ5‰5Š5‹5Œ55B Journal data items are defined by the journal staff.1- yyyy-mm-dd8]char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]noto_journal_date_recd_copyright cif_core.dic2.0.1#55‘5’5“5”5•5–5B Journal data items are defined by the journal staff. yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]y cno f_journal_date_recd_electronic  cif_core.dic2.0.1.9*#˜5™5š5›5œ55ž5Ÿ5B Journal data items are defined by the journal staff.7_ yyyy-mm-ddchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]th no.;_journal_date_recd_hard_copy cif_core.dic2.0.1#¡5¢5£5¤5¥5¦5§5¨5B Journal data items are defined by the journal staff.[0 yyyy-mm-dd])char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]siono_journal_date_to_coeditor cif_core.dic2.0.1sso#ª5«5¬5­5®5¯5°5±5M This data item is a pointer to _entry.id in the ENTRY category.ndacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id[0-journal[1)])entry-9] _entry.id#³5´5µ5¶5·5¸5¹5º5»5¼5B Journal data items are defined by the journal staff. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_issue\{ cif_core.dic2.0.1#¾5¿5À5Á5Â5Ã5Ä5Å5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enoar_journal_language/\{ cif_core.dic2.0.1#Ç5È5É5Ê5Ë5Ì5Í5Î5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_journal_name_full:" cif_core.dic2.0.1umb#Ð5Ñ5Ò5Ó5Ô5Õ5Ö5×5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*fno_journal_page_first  cif_core.dic2.0.1-z0#Ù5Ú5Û5Ü5Ý5Þ5ß5à5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_journal_page_last cif_core.dic2.0.1A-Z#â5ã5ä5å5æ5ç5è5é5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rnonu_journal_paper_category cif_core.dic2.0.1A-Z#ë5ì5í5î5ï5ð5ñ5ò5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rnode_journal_suppl_publ_number[  cif_core.dic2.0.1-z0#ô5õ5ö5÷5ø5ù5ú5û5B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_journal_suppl_publ_pagesn\t cif_core.dic2.0.10-9#ý5þ5ÿ566666B Journal data items are defined by the journal staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tafno_journal_techeditor_address; cif_core.dic2.0.1]*#666 6 6 6 6 6B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*node_journal_techeditor_code cif_core.dic2.0.1#66666666B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*fno_journal_techeditor_email0-9 cif_core.dic2.0.1-9]#66666666B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no_journal_techeditor_fax cif_core.dic2.0.1[0-#!6"6#6$6%6&6'6(6B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nol _journal_techeditor_name cif_core.dic2.0.1[0-#*6+6,6-6.6/60616B Journal data items are defined by the journal staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*defnoe _journal_techeditor_notesdso cif_core.dic2.0.10-9#36465666768696:6B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*snoed_journal_techeditor_phoneyyy cif_core.dic2.0.1?[0#<6=6>6?6@6A6B6C6B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inoef_journal_volumef cif_core.dic2.0.1har#E6F6G6H6I6J6K6L6B Journal data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noda _journal_yearby  cif_core.dic2.0.1mm-#N6O6P6Q6R6S6T6U6H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _journal_index_subtermef cif_core.dic2.0.1#W6X6Y6Z6[6\6]6^6H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_journal_index_terma cif_core.dic2.0.1al #`6a6b6c6d6e6f6g6H Journal index data items are defined by the journal staff.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_journal_index_type  cif_core.dic2.0.1by #i6j6k6l6m6n6o6p64 Placeholder item to hold unparsed coordinate data.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#r6s6t6u6v6] This data item is a pointer to _entry.id in the ENTRY category.al[codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*5yes _entry.idndb_struct_conf_na1entry _entry.id5#x6y6z6{6|6}6~66€66e This data item identifies a secondary structure feature of this entry. 5linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes   double helixa-form double helixb-form double helixz-form double helixother right-handed double helixtriple helixquadruple helixparallel strandsinternal loopbulge looptetraloophairpin looptwo-way junctionthree-way junctionfour-way junctionmismatched base pair................#ƒ6„6…6†6‡6ˆ6‰6m This data item counts the number of occurences of this feature in this entry. intnumb [+-]?[0-9]+no#‹6Œ66Ž66] This data item is a pointer to _entry.id in the ENTRY category.st codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idndb_struct_feature_na1entry _entry.id#‘6’6“6”6•6–6—6˜6™6š6\ This data item identifies a structural feature of this entry. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes   pseudoknotintercalated basebackbone turnintramolecular base tripletribose zipperpurine platformbent/kinked double helix;.......#œ66ž6Ÿ6 6¡6¢6m This data item counts the number of occurences of this feature in this entry. areint numb [+-]?[0-9]+enoar#¤6¥6¦6§6¨6< The value of the base pair buckle parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anore#ª6«6¬6­6®6A Base pair classification of Westhoff and Leontis.6intnumb [+-]?[0-9]+no#°6±6²6³6´63 Base pair classification of Saenger?int9numb [+-]?[0-9]+unodi#¶6·6¸6¹6º6É Describes the PDB insertion code of the i-th base in the base pair. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#¼6½6¾6¿6À6¹ Describes the asym id of the i-th base in the base pair. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_asym_idndb_struct_na_base_pair 1 Jo atom_siteare_atom_site.auth_asym_id#Â6Ã6Ä6Å6Æ6Ç6È6É6Ê6Ë6Ì6À Describes the sequence number of the i-th base in the base pair. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t_(yes{mm_atom_site_auth_label_atom_site.auth_seq_iddindb_struct_na_base_pair1[0- atom_site6_atom_site.auth_seq_id#Î6Ï6Ð6Ñ6Ò6Ó6Ô6Õ6Ö6×6Ø6º Describes the asym id of the i-th base in the base pair. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_asym_idndb_struct_na_base_pairs1ned atom_sitetaf_atom_site.label_asym_id#Ú6Û6Ü6Ý6Þ6ß6à6á6â6ã6ä6Í Describes the component id of the i-th base in the base pair. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar][ )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_labelf__atom_site.label_comp_idndb_struct_na_base_pair1 atom_site_atom_site.label_comp_id#æ6ç6è6é6ê6ë6ì6í6î6ï6ð6Á Describes the sequence number of the i-th base in the base pair. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idondb_struct_na_base_pairn1 jo atom_site_atom_site.label_seq_id(#ò6ó6ô6õ6ö6÷6ø6ù6ú6û6¸ Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the base pair.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555x_t.47_645c"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y#ý6þ6ÿ677777É Describes the PDB insertion code of the j-th base in the base pair. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*node#777 7 7¹ Describes the asym id of the j-th base in the base pair. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ry.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes>mm_atom_site_auth_label_atom_site.auth_asym_idndb_struct_na_base_pair2 atom_site_atom_site.auth_asym_id# 7 7777777777À Describes the sequence number of the j-th base in the base pair. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ublyesrmm_atom_site_auth_labeli_atom_site.auth_seq_idixndb_struct_na_base_pairl2dsi atom_site lo_atom_site.auth_seq_id j#77777777 7!7"7º Describes the asym id of the j-th base in the base pair. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.e codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label+_atom_site.label_asym_idndb_struct_na_base_pair2 atom_site_atom_site.label_asym_id#$7%7&7'7(7)7*7+7,7-7.7Í Describes the component id of the j-th base in the base pair. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label _atom_site.label_comp_idndb_struct_na_base_pair 2ntr atom_site_atom_site.label_comp_id#07172737475767778797:7Á Describes the sequence number of the j-th base in the base pair. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.6intnumb [+-]?[0-9]+ yesh_atom_site.label_seq_idondb_struct_na_base_pair 2ure atom_siteare_atom_site.label_seq_id#<7=7>7?7@7A7B7C7D7E7¹ Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the base pair.)?asymopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y#G7H7I7J7K7L7M7N7· Describes the model number of the the base pair. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.pdbx_PDB_model_numndb_struct_na_base_pairh1ert atom_site-th_atom_site.pdbx_PDB_model_num #P7Q7R7S7T7U7V7W7X7Y7= The value of the base pair opening parameter.6floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#[7\7]7^7_7. Text label for this base pair.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#a7b7c7d7e7? Sequential number of pair in the pair sequence.intnumb [+-]?[0-9]+yes#g7h7i7j7k7? The value of the base pair propeller parameter.IfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nom_#m7n7o7p7q7; The value of the base pair shear parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoas#s7t7u7v7w7= The value of the base pair stagger parameter.%A-floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?uno_p#y7z7{7|7}7= The value of the base pair stretch parameter.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nois#7€77‚7ƒ7G The value of the base pair step helical rise parameter.floate.lnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoel#…7†7‡7ˆ7‰7H The value of the base pair step helical twist parameter.floatir.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_S#‹7Œ77Ž77ì Describes the PDB insertion code of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e inoo #‘7’7“7”7•7í Describes the PDB insertion code of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no #—7˜7™7š7›7ä Describes the author's asym id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yeshmm_atom_site_auth_labelh_atom_site.auth_asym_idindb_struct_na_base_pair_step1sym atom_site _atom_site.auth_asym_id#7ž7Ÿ7 7¡7¢7£7¤7¥7¦7§7å Describes the author's asym id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.7codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e iyespmm_atom_site_auth_labeli_atom_site.auth_asym_idandb_struct_na_base_pair_step3teg atom_site_atom_site.auth_asym_id\#©7ª7«7¬7­7®7¯7°7±7²7³7ë Describes the author's sequence number of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*poiyesomm_atom_site_auth_label _atom_site.auth_seq_ide ndb_struct_na_base_pair_step1)/\ atom_site-9*_atom_site.auth_seq_id_a#µ7¶7·7¸7¹7º7»7¼7½7¾7¿7ì Describes the author's sequence number of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n tyes mm_atom_site_auth_label_atom_site.auth_seq_idndb_struct_na_base_pair_step3 atom_site_atom_site.auth_seq_idto#Á7Â7Ã7Ä7Å7Æ7Ç7È7É7Ê7Ë7Ü Describes the asym id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*M_Syesymm_atom_site_labelmb_atom_site.label_asym_idndb_struct_na_base_pair_step1tru atom_site_atom_site.label_asym_id#Í7Î7Ï7Ð7Ñ7Ò7Ó7Ô7Õ7Ö7×7Ý Describes the asym id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[1-yesmm_atom_site_label_atom_site.label_asym_idndb_struct_na_base_pair_step3 sy atom_siteapp_atom_site.label_asym_id#Ù7Ú7Û7Ü7Ý7Þ7ß7à7á7â7ã7î Describes the component id of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeucharbx_)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_labelto_atom_site.label_comp_idndb_struct_na_base_pair_step1 atom_site_atom_site.label_comp_id#å7æ7ç7è7é7ê7ë7ì7í7î7ï7ï Describes the component id of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodel fucharpai)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*"&<yes$mm_atom_site_label_atom_site.label_comp_idndb_struct_na_base_pair_step3 atom_site_atom_site.label_comp_id#ñ7ò7ó7ô7õ7ö7÷7ø7ù7ú7û7â Describes the sequence number of the i-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+0yes0_atom_site.label_seq_idndb_struct_na_base_pair_step1 atom_site_atom_site.label_seq_id#ý7þ7ÿ78888888ã Describes the sequence number of the i-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.int numb [+-]?[0-9]+syesg_atom_site.label_seq_idndb_struct_na_base_pair_step3][0 atom_site)])_atom_site.label_seq_idp#8 8 8 8 8 88888Ê Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the first base pair of the step.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555.47_645 "!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y][0#88888888Ë Describes the symmetry operation that should be applied to the coordinates of the i-th base to generate the first partner in the second base pair of the step.+symop]?[char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y #8888 8!8"8#8F The value of the base pair step inclination parameter.-zfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#%8&8'8(8)8ì Describes the PDB insertion code of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#+8,8-8.8/8í Describes the PDB insertion code of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.m_acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_banoep#1828384858ä Describes the author's asym id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label`_atom_site.auth_asym_idndb_struct_na_base_pair_step2ato atom_siteida_atom_site.auth_asym_id_#788898:8;8<8=8>8?8@8A8å Describes the author's asym id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.oincodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label\_atom_site.auth_asym_idndb_struct_na_base_pair_step4 atom_siteeq__atom_site.auth_asym_idp#C8D8E8F8G8H8I8J8K8L8M8ë Describes the author's sequence number of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label\_atom_site.auth_seq_idndb_struct_na_base_pair_step2 atom_siteeq__atom_site.auth_seq_id_p#O8P8Q8R8S8T8U8V8W8X8Y8ì Describes the author's sequence number of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_labelz_atom_site.auth_seq_idndb_struct_na_base_pair_step4asy atom_sitetru_atom_site.auth_seq_idru#[8\8]8^8_8`8a8b8c8d8e8Û Describes the asym id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_labelA-_atom_site.label_asym_idndb_struct_na_base_pair_step2bel atom_sitedb__atom_site.label_asym_id#g8h8i8j8k8l8m8n8o8p8q8Ü Describes the asym id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.yesdmm_atom_site_label_atom_site.label_asym_idndb_struct_na_base_pair_step4lab atom_site_si_atom_site.label_asym_id#s8t8u8v8w8x8y8z8{8|8}8ï Describes the component id of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.mucode toucharabe)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y. yesdmm_atom_site_label_atom_site.label_comp_idndb_struct_na_base_pair_step2lab atom_site_si_atom_site.label_comp_id#8€88‚8ƒ8„8…8†8‡8ˆ8‰8ð Describes the component id of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodete.ucharin )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ntyesbmm_atom_site_label_atom_site.label_comp_idndb_struct_na_base_pair_step4 atom_sitesit_atom_site.label_comp_id#‹8Œ88Ž888‘8’8“8”8•8â Describes the sequence number of the j-th base in the first base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.gointnumb [+-]?[0-9]+-yes_atom_site.label_seq_idqndb_struct_na_base_pair_step2 atom_sitesit_atom_site.label_seq_idq#—8˜8™8š8›8œ88ž8Ÿ8 8ã Describes the sequence number of the j-th base in the second base pair of the step. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+9yes__atom_site.label_seq_idndb_struct_na_base_pair_step4 atom_sitery _atom_site.label_seq_idt#¢8£8¤8¥8¦8§8¨8©8ª8«8Ë Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the first base pair of the step.nsymop char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?[1-yes91_555|19.47_645)"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ymet#­8®8¯8°8±8²8³8´8Ì Describes the symmetry operation that should be applied to the coordinates of the j-th base to generate the second partner in the second base pair of the step.symop][+char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?yes1_555.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on ythe#¶8·8¸8¹8º8»8¼8½8¼ Describes the model number of the the base pair step. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.pdbx_PDB_model_num PDndb_struct_na_base_pair_step1  atom_sitease_atom_site.pdbx_PDB_model_numis #¿8À8Á8Â8Ã8Ä8Å8Æ8Ç8È8? The value of the base pair step rise parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#Ê8Ë8Ì8Í8Î8? The value of the base pair step roll parameter. floattegnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#Ð8Ñ8Ò8Ó8Ô8@ The value of the base pair step shift parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nobe#Ö8×8Ø8Ù8Ú8@ The value of the base pair step slide parameter.floatharnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno#Ü8Ý8Þ8ß8à8+ The text name of this step.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes #â8ã8ä8å8æ8F The sequence number of this step in the step sequence.gointnumb [+-]?[0-9]+:yes`#è8é8ê8ë8ì8? The value of the base pair step tilt parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#î8ï8ð8ñ8ò8@ The value of the base pair step twist parameter.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?zno#ô8õ8ö8÷8ø8@ The value of the base pair step twist parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #ú8û8ü8ý8þ8I The value of the base pair step X displacement parameter.odefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-noto#99999I The value of the base pair step Y displacement parameter.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoas#999 9 97 The value identifies the full name of center.-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*asyno#Berkeley Structural Genomics Center$8%#)-5*7#$-2&:810/4(("#/'9/>5!;!Accelerated Technologies Center for Gene to 3D StructureBacterial targets at IGS-CNRS, FranceBerkeley Structural Genomics CenterCenter for Eukaryotic Structural GenomicsCenter for High-Throughput Structural BiologyCenter for Structural Genomics of Infectious DiseasesCenter for Structures of Membrane ProteinsIntegrated Center for Structure and Function InnovationIsrael Structural Proteomics CenterJoint Center for Structural GenomicsMarseilles Structural Genomics Program @ AFMBMedical Structural Genomics of Pathogenic ProtozoaMidwest Center for Structural GenomicsMontreal-Kingston Bacterial Structural Genomics InitiativeMycobacterium Tuberculosis Structural Proteomics ProjectNew York Consortium on Membrane Protein StructureNew York Structural Genomics Research ConsortiumNew York Structural GenomiX Research ConsortiumNew York SGX Research Center for Structural GenomicsNortheast Structural Genomics ConsortiumOntario Centre for Structural ProteomicsOxford Protein Production FacilityParis-Sud Yeast Structural GenomicsProtein Structure FactoryRIKEN Structural Genomics/Proteomics InitiativeScottish Structural Proteomics FacilitySeattle Structural Genomics Center for Infectious DiseaseSoutheast Collaboratory for Structural GenomicsStructural Genomics ConsortiumStructural Genomics Consortium for Research on Gene ExpressionStructural Genomics of Pathogenic Protozoa ConsortiumStructural Proteomics in EuropeStructural Proteomics in Europe 2Structure 2 Function ProjectThe Integrated Center for Structure and Function InnovationTB Structural Genomics Consortium$????????????????????????????????????# 9 999999995 A unique integer identifier for this centerj-tinthnumb [+-]?[0-9]+ yese 1 2 3s 12345678910M ??????????0-#9999999997 The value identifies the full name of center.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*8no BSGC"ATCG3DBIGSBSGCCESGCHTSBCSMPCSGIDISFIISPCJCSGMSGPMCSGMSGPPBSGIXMTBNYCOMPSNYSGRCNYSGXRCNESGOPPFYSGPSFOCSPRSGISECSGSGCSGPPSSGCIDSGCGESSPINESPINE-2SSPFS2FTBSGC"??????????????????????????????????# 9!9"9#9$9%9&9'9(9? The value identifies the Structural Genomics project. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e sno p!PSI, Protein Structure Initiativehar!FPSI, Protein Structure InitiativeNPPSFA, National Project on Protein Structural and Functional Analyses?? s#*9+9,9-9.9/9091929Y This data item is a pointer to _atom_site.pdbx_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _atom_site.pdbx_PDB_ins_codepdbx_atom_site_aniso_tls1  atom_siteteg_atom_site.pdbx_PDB_ins_code#495969798999:9;9<9=9Ð The [1][1] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatisenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0yeseangstroms_squaredomatrix#?9@9A9B9C9D9E9Ð The [1][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms_squaredbasmatrixif#G9H9I9J9K9L9M9Ð The [1][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesangstroms_squaredmatrix#O9P9Q9R9S9T9U9Ð The [2][2] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesbangstroms_squaredmatrix#W9X9Y9Z9[9\9]9Ð The [2][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms_squaredthematrixp #_9`9a9b9c9d9e9Ð The [3][3] element of the TLS contribution to the atomic displacement matrix U. The unique elements of the real symmetric matrix are entered by row.floatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesangstroms_squaredmatrix#g9h9i9j9k9l9m9X This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9yesmm_atom_site_auth_label_atom_site.auth_asym_idpdbx_atom_site_aniso_tls1 atom_site _atom_site.auth_asym_id #o9p9q9r9s9t9u9v9w9x9y9X This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ifiyes mm_atom_site_auth_label_atom_site.auth_atom_id"pdbx_atom_site_aniso_tls1 atom_siteley_atom_site.auth_atom_id#{9|9}9~99€99‚9ƒ9„9…9] This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.Bercodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Cenyeshmm_atom_site_auth_labele_atom_site.auth_comp_id pdbx_atom_site_aniso_tls1of  atom_siteInt_atom_site.auth_comp_idd#‡9ˆ9‰9Š9‹9Œ99Ž999‘9W This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ctuyesimm_atom_site_auth_labeln_atom_site.auth_seq_id Ypdbx_atom_site_aniso_tls1umN atom_sitel G_atom_site.auth_seq_idYo#“9”9•9–9—9˜9™9š9›9œ99d This data item is a pointer to _atom_site.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Genyesr _atom_site.idseSpdbx_atom_site_aniso_tls1omi atom_sitemic _atom_site.idl G#Ÿ9 9¡9¢9£9¤9¥9¦9§9¨9S This data item is a pointer to _atom_sites_alt.id in the ATOM_SITE category.Fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_atom_sites_alt.idpdbx_atom_site_aniso_tls2atom_sites_alt_atom_sites_alt.id??#ª9«9¬9­9®9¯9°9±9²9³9Y This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.nthcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* 1 nomm_atom_site_label_atom_site.label_asym_idpdbx_atom_site_aniso_tls1??? atom_site_atom_site.label_asym_id#µ9¶9·9¸9¹9º9»9¼9½9¾9¿9Y This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.^-]atcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_label_atom_site.label_atom_idpdbx_atom_site_aniso_tls1SBC atom_siteCSG_atom_site.label_atom_id#Á9Â9Ã9Ä9Å9Æ9Ç9È9É9Ê9Ë9Y This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.???ucodeuchar9)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_comp_idpdbx_atom_site_aniso_tls1e S atom_sites p_atom_site.label_comp_id#Í9Î9Ï9Ð9Ñ9Ò9Ó9Ô9Õ9Ö9×9X This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+no_atom_site.label_seq_idpdbx_atom_site_aniso_tls1 atom_site_atom_site.label_seq_ide#Ù9Ú9Û9Ü9Ý9Þ9ß9à9á9â9_ This data item identifies the TLS group membership for this atom.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9yes_pdbx_refine_tls.idpdbx_atom_site_aniso_tls3pdbx_refine_tls_pdbx_refine_tls.id #ä9å9æ9ç9è9é9ê9ë9ì9í9h This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*romyes_atom_site.type_symbolpdbx_atom_site_aniso_tls1 atom_site9_atom_site.type_symbol#ï9ð9ñ9ò9ó9ô9õ9ö9÷9ø9B The value of _pdbx_audit.entry_id identifies the data block. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+)[yes[_audit.revision_id[e1-9] pdbx_auditgs1areauditatr_audit.revision_id#ú9û9ü9ý9þ9ÿ9::::::B The value of _pdbx_audit.entry_id identifies the data block.lacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*c myes  _entry.idredBDL001 pdbx_audit2+)[entry][0 _entry.id)])#:: : : : : ::::::º The address of an author of this data block. If there are multiple authors, _pdbx_audit_author.address is looped with _pdbx_audit_author.name. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*entnow.Þ Department Institute Street City and postcode COUNTRY#:::::::> The name of an author of this data block. If there are multiple authors, _pdbx_audit_author.name is looped with _pdbx_audit_author.address. The family name(s), followed by a comma and including any dynastic compoents, precedes the first name(s) or initial(s).linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.A ?????tri#:::: :!:":F A unique sequential integer identifier for each author. intmnumb [+-]?[0-9]+yes123???#$:%:&:':(:):*:- Any additional details to do with buffer. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m_anoutaerated#,:-:.:/:0:1:2:U The value of _pdbx_buffer.id must uniquely identify the sample buffer.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_atyese $.,-32,+!_pdbx_entity_src_gen_lysis.buffer_id_pdbx_entity_src_gen_refold.denature_buffer_id_pdbx_entity_src_gen_refold.refold_buffer_id_pdbx_entity_src_gen_refold.storage_buffer_id_pdbx_entity_src_gen_proteolysis.cleavage_buffer_id_pdbx_entity_src_gen_chrom.equilibration_buffer_id_pdbx_entity_src_gen_chrom.elution_buffer_id_pdbx_entity_src_gen_pure.storage_buffer_id_pdbx_buffer_components.buffer_id#4:5:6:7:8:9: The name of each buffer. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onoso Acetic acid#;:<:=:>:?:@:A:L This data item is a pointer to _pdbx_buffer.id in the BUFFER category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*haryes__pdbx_buffer.id-pdbx_buffer_components1om_ pdbx_buffer_pdbx_buffer.id_#C:D:E:F:G:H:I:J:K:L:9 The millimolar concentration of buffer component. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ponoat200i#N:O:P:Q:R:S:T:0 The concentration units of the component.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomg/mL for mg per millilitermM for millimolar% for percent by volume??? %mMmg/mLMg/L percent by volumemillimolarmg per millilitermolargrams per liter#V:W:X:Y:Z:[:\:]:^:= Any additional details to do with buffer composition. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9nopH adjusted with NaOHint#`:a:b:c:d:e:f:a The value of _pdbx_buffer_components.id must uniquely identify a component of the buffer.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9yes#h:i:j:k:l:ÿ The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H _linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no/\ U-15NU-13CU-15N,13CU-2Hother?????_si#n:o:p:q:r:s:t:* The name of each buffer component. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ano p Acetic acide#v:w:x:y:z:{:|:' The volume of buffer component. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no0.200#~::€::‚:ƒ:„:T The identifier for the target atom in imported component to be edited.atcodeschar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#†:‡:ˆ:‰:Š:u This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP category. ucode_TYuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*!@#yes*_pdbx_chem_comp_import.comp_id.tpdbx_chem_comp_atom_edit1tlspdbx_chem_comp_import9_pdbx_chem_comp_import.comp_id#Œ::Ž:::‘:’:“:”:•:L The identifier for the edited atom in the generated component.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*audyes_#—:˜:™:š:›:X The value for the edited atomic property value in the generated component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anode#:ž:Ÿ: :¡:D The operation applied to the named imported component.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes  RENAMEDELETEADDCHARGEPARTIAL_CHARGEMODEL_CARTN_XMODEL_CARTN_YMODEL_CARTN_ZSTEREO_CONFIGAROMATIC_FLAG )?%333 Rename the target atom to Remove the target atom from the componentAdd the edit_atom_id with specified bond order to the componentAssign charge to edit_atom_idAssign partial charge to edit_atom_idAssign model X Cartesian coordinate to edit_atom_idAssign model Y Cartesian coordinate to edit_atom_idAssign model Z Cartesian coordinate to edit_atom_idStereochemical configurationAromatic flag#£:¤:¥:¦:§:¨:©:T This data item uniquely identifies and orders each atom edit instruction.intsnumb [+-]?[0-9]+.yes #«:¬:­:®:¯:; The action associated with this audit record.=codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Neiyesd   CREATECHANGE_STATUSCHANGE_ATOM_NOMENCLATURECHANGE_MODELCHANGE_NOMENCLATURECHANGE_BONDCHANGE_STEREOOTHER Created new componentChange statusChange atomic nomenclatureChange model coordinatesChange component nomenclatureChange topologyChange stereochemistryMiscellaneous change#±:²:³:´:µ:¶:·:P The initials of the annotator creating of modifying the component.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$%?no-9JOSJKB???#¹:º:»:¼:½:¾:¿:d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeuchar&<>)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _chem_comp.idpdbpdbx_chem_comp_audit1_en chem_compld. _chem_comp.idbx_#Á:Â:Ã:Ä:Å:Æ:Ç:È:É:Ê:9 The date associated with this audit record.m.e yyyy-mm-dddbchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]ffeyes#Ì:Í:Î:Ï:Ð:i The identifier for the first atom in the target bond in imported component.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#Ò:Ó:Ô:Õ:Ö:j The identifier for the second atom in the target bond in imported component.atcodeerchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eryesb#Ø:Ù:Ú:Û:Ü:u This data item is a pointer to _pdbx_chem_comp_import.comp_id in the CHEM_COMP category.)/\ucodea-zuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*:yes_pdbx_chem_comp_import.comp_idpdbx_chem_comp_bond_edit1pdbx_chem_comp_import_pdbx_chem_comp_import.comp_idco#Þ:ß:à:á:â:ã:ä:å:æ:ç:V The value for the edited bond property value in the generated component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lno#é:ê:ë:ì:í:R The operation or assignment applied to the named imported component.ucode)_,uchar~!@)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*jusyesO DELETEADDVALUE_ORDERVALUE_DISTSTEREO_CONFIGAROMATIC_FLAG)%  Remove the target atom from the componentAdd the edit_atom_id to the componentBond orderBond distanceStereochemical configurationAromatic flagbu#ï:ð:ñ:ò:ó:ô:õ:W This data item uniquely identifies and orders each bond edit instruction.int numb [+-]?[0-9]+eyesn#÷:ø:ù:ú:û:d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode U-ucharne )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yest _chem_comp.idng pdbx_chem_comp_descriptor 1iom chem_compate _chem_comp.idH _#ý:þ:ÿ:;;;;;;;^ This data item contains the descriptor value for this component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes #; ; ; ; ;. Ordinal index for this category.intnumb [+-]?[0-9]+no#;;;;;x This data item contains the name of the program or library used to compute the descriptor. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeshOPENEYECACTVSDAYLIGHTOTHERomOpenEye OECHEM libraryCACTVS program libraryDaylight program libraryOther program or libraryes#;;;;;;;{ This data item contains the version of the program or library used to compute the descriptor. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*#yes*#;;;; ;; This data item contains the descriptor type. ulineuchar:/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes   SMILES_CANNONICALSMILES_CANONICALSMILESInChIInChI_MAINInChI_MAIN_FORMULAInChI_MAIN_CONNECTInChI_MAIN_HATOMInChI_CHARGEInChI_STEREOInChI_ISOTOPEInChI_FIXEDHInChI_RECONNECTInChIKey 986& '#deprecatedCanonical SMILES descriptorSMILES descriptorInChI descriptorInChI descriptor- main layerInChI descriptor- main layer - chemical formula sub-layerInChI descriptor- main layer - atom connection sub-layerInChI descriptor- main layer - hydrogen atom sub-layerInChI descriptor- charge layerInChI descriptor- stereochemical layerInChI descriptor- isotopic layerInChI descriptor- fixed hydrogren layerInChI descriptor- reconnected layerInChI descriptor- hash key form<>#";#;$;%;&;';(;8 The component identifier for this feature.ucodeuchare t)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* coyest _chem_comp.idspeABCATPto??Aspdbx_chem_comp_featureig1 ch chem_comp_id _chem_comp.idian#*;+;,;-;.;/;0;1;2;3;4;5;? The information source for the component feature.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesPDBCHEBIDRUGBANKPUBCHEMi????#7;8;9;:;;;<;=;5 The supporting evidence for this feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*it no@Biological assayData obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590??#?;@;A;B;C;D;E;) The component feature type.atolinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oyessFUNCTIONENZYME INHIBITEDSTRUCTURE IMAGE URL???#G;H;I;J;K;L;M;* The component feature value.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#O;P;Q;R;S;d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucode uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)/\yes- _chem_comp.idpdbx_chem_comp_identifier1_co chem_comp_en _chem_comp.id#U;V;W;X;Y;Z;[;\;];^;^ This data item contains the identifier value for this component.m-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*esyes#`;a;b;c;d;. Ordinal index for this category.geint numb [+-]?[0-9]+tno#f;g;h;i;j;x This data item contains the name of the program or library used to compute the identifier. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesr OPENEYEDAYLIGHTACDAUTONOMPUBCHEM_CIDPUBCHEM_SIDOTHER-OpenEye OECHEM programDaylight program libraryAdvanced Chemistry Development Naming ProgramBelstein AutoNom Naming ProgramCompound identifierSubstance identifierOther program or librarymp#l;m;n;o;p;q;r;{ This data item contains the version of the program or library used to compute the identifier. hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#t;u;v;w;x;; This data item contains the identifier type. (linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes COMMON NAMESYSTEMATIC NAMECAS REGISTRY NUMBERPUBCHEM IdentifierMDL Identifier"#Common chemical nameSystematic chemical nameChemical Abstracts Registry NumberPubChem accession numberMolecular Design Limited Identifiera-z#z;{;|;};~;;€;d This data item is a pointer to _chem_comp.id in the CHEM_COMP category.ucodeArouchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes!!_pdbx_chem_comp_atom_edit.comp_id_pdbx_chem_comp_bond_edit.comp_id _chem_comp.ids dpdbx_chem_comp_importand1ach chem_compcti _chem_comp.id#‚;ƒ;„;…;†;‡;ˆ;‰;Š;‹;Œ;X The primary function of the construct. This should be considered as a guideline only.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*chano plasmidproteininsertprimertranscript?????dbx#Ž;;;‘;’;“;”;+ The date that the sequence was determined.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])? no 2003-12-252003-12-25:09:00\t??}'#–;—;˜;™;š;›;œ;m Additional details about the construct that cannot be represented in the category _pdbx_construct_feature.umbtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ž;Ÿ; ;¡;¢;¦ In cases where the construct IS found in the co-ordinates then this item provides a pointer to _entity.id in the ENTITY category for the corresponding molecule.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*TVSnoli _entity.idrapdbx_construct o1esentity _entity.id#¤;¥;¦;§;¨;©;ª;«;¬;­;Ý The value of _pdbx_construct.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idpdbx_constructa 2ainentrytor _entry.idlin#¯;°;±;²;³;´;µ;¶;·;¸;0 The value of _pdbx_construct.id must uniquely identify a record in the PDBX_CONSTRUCT list and should be arranged so that it is composed of a site-speicific prefix combined with a value that is unique within a given site.Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*mulyesI"0.//1+-'+,1++$_entity_src_gen.start_construct_id_pdbx_entity_src_gen_prod_other.end_construct_id_pdbx_entity_src_gen_prod_pcr.end_construct_id_pdbx_entity_src_gen_prod_pcr.forward_primer_id_pdbx_entity_src_gen_prod_pcr.reverse_primer_id_pdbx_entity_src_gen_prod_digest.end_construct_id_pdbx_entity_src_gen_clone.end_construct_id_pdbx_entity_src_gen_express.end_construct_id_pdbx_entity_src_gen_express.plasmid_id_pdbx_entity_src_gen_lysis.end_construct_id_pdbx_entity_src_gen_refold.end_construct_id_pdbx_entity_src_gen_proteolysis.end_construct_id_pdbx_entity_src_gen_chrom.end_construct_id_pdbx_entity_src_gen_fract.end_construct_id_pdbx_construct_feature.construct_id#º;»;¼;½;¾;¿;ž _pdbx_construct.name provides a placeholder for the local name of the construct, for example the plasmid name if this category is used to list plasmids.&<linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Kyes#Á;Â;Ã;Ä;Å;M _pdbx_construct.organisation describes the organisation in which the _pdbx_construct.id is unique. This will normally be the lab in which the constrcut originated. It is envisaged that this item will permit a globally unique identifier to be constructed in cases where this is not possible from the _pdbx_construct.id alone.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#Ç;È;É;Ê;Ë;µ In cases where the sequence has been determined by a robot this data item provides a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category for the robot responsiblecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*aluno_pdbx_robot_system.idn\tpdbx_construct%?30-9pdbx_robot_system;_pdbx_robot_system.id#Í;Î;Ï;Ð;Ñ;Ò;Ó;Ô;Õ;Ö;ä sequence expressed as string of one-letter base codes or one letter amino acid codes. Unusual residues may be represented either using the appropriate one letter code wild cards or by the three letter code in parentheses.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesÈ gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg#Ø;Ù;Ú;Û;Ü;Ý;Þ;© The type of nucleic acid sequence in the construct. Note that to find all the DNA molecules it is necessary to search for DNA + cDNA and for RNA, RNA + mRNA + tRNA.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesDNARNAcDNAmRNAtRNAprotein?????? d#à;á;â;ã;ä;å;æ;Ô The value of _pdbx_construct_feature.construct_id uniquely identifies the construct with which the feature is associated. This is a pointer to _pdbx_construct.id This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*d yesu_pdbx_construct.idogpdbx_construct_feature2;pdbx_construct_pdbx_construct.id#è;é;ê;ë;ì;í;î;ï;ð;ñ;" Details that describe the featurenttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9|^no#ó;ô;õ;ö;÷;0 The sequence position at which the feature endsintpnumb [+-]?[0-9]+no_(11`~.1z0#ù;ú;û;ü;ý;þ;ÿ;å The value of _pdbx_construct_feature.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s dyes  _entry.idm_cpdbx_construct_feature 1tegentrycod _entry.id#<<<<<<<< < <½ The value of _pdbx_construct_feature.id must uniquely identify a record in the PDBX_CONSTRUCT_FEATURE list. Note that this item need not be a number; it can be any unique identifier.;codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*aryyesf# < <<<<2 The sequence position at which the feature beginstrintnumb [+-]?[0-9]+no11.1#<<<<<<< The type of the featurelinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[no? #<<<<<‰ The mailing address of the author of the data block to whom correspondence should be addressed, line 1 of 3.in textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)_,no}'+ 610 Taylor Road# <!<"<#<$<%<&<‰ The mailing address of the author of the data block to whom correspondence should be addressed, line 2 of 3.moltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*TVSnoliI Department of Chemistry and Chemical Biologyent#(<)<*<+<,<-<.<‰ The mailing address of the author of the data block to whom correspondence should be addressed, line 3 of 3.mintextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*node) Busch Campusa-z#0<1<2<3<4<5<6<‚ The mailing address of the author of the data block to whom correspondence should be addressed, city.nslinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dnoed' Piscatawayr#8<9<:<;<<<=<><v The continent of the author of the data block to whom correspondence should be addressed.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyes_   AFRICAANTARTICAASIAAUSTRALIAEUROPENORTH AMERICASOUTH AMERICA???????e   AFRICAANTARTICAASIAAUSTRALIAEUROPENORTH AMERICASOUTH AMERICA???????e#@<A<B<C<D<E<F<G<H<t The country of the author of the data block to whom correspondence should be addressed.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes  UNITED STATESUNITED KINGDOMAUSTRALIA???#J<K<L<M<N<O<P<Å The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognisable to international networks.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_c name@host.domain.countrybm@iucr.ac.ukin ??db#R<S<T<U<V<W<X<B The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number with no spaces. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nois 12(34) 947 7334732 445 0103_??d #Z<[<\<]<^<_<`<9 A unique integer identifier for this author intnumb [+-]?[0-9]+yes_! 1 2 3 12345678910 ??????????#b<c<d<e<f<g<h<i<j<w The first name of the author of the data block to whom correspondence should be addressed.,linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ayestPercivalLoydSusancgt???a#l<m<n<o<p<q<r<v The last name of the author of the data block to whom correspondence should be addressed.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyeslSamuelsRodgersch??DN#t<u<v<w<x<y<z<~ The middle initial(s) of the author of the data block to whom correspondence should be addressed.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yeseT.M.F.ns??co#|<}<~<<€<<‚<w The salutation of the author of the data block to whom correspondence should be addressed.blinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*uyesDr.Prof.Mr.Ms.Mrs.?????Dr.Prof.Mr.Ms.Mrs.?????;#„<…<†<‡<ˆ<‰<Š<‹<Œ<A The organization type to which this author is affiliated.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noeq academiccommercialgovernmentother???? academiccommercialgovernmentother;????#Ž<<<‘<’<“<”<•<–<þ The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style includes the international dialing prefix, the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefixes in parentheses is no longer recommended.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enoif12 (34) 947 7330947 732 0103 x8320 ??s #˜<™<š<›<œ<<ž<† The mailing address of the author of the data block to whom correspondence should be addressed, zip code.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomb" 08854# <¡<¢<£<¤<¥<¦<D The role of this author in the project depositing this data.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no# principal investigator/group leaderresponsible scientistinvestigator???# principal investigator/group leaderresponsible scientistinvestigator??? #¨<©<ª<«<¬<­<®<¯<°< The mailing address of the author of the data block to whom correspondence should be addressed, state or province.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hnoad' New Jersey #²<³<´<µ<¶<·<¸<# A reference to _struct_asym.id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*<yes_struct_asym.id1A??pdbx_coordinate_model1 struct_asym_struct_asym.idn#º<»<¼<½<¾<¿<À<Á<Â<Ã<Ä<Å<@ A classification of the composition of the coordinate model.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*<yes C-ALPHA ONLYP ONLY?? C-ALPHA ONLYP ONLY??#Ç<È<É<Ê<Ë<Ì<Í<Î<Ï<' The date of replacement. yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?yes_ndb_database_PDB_obs_spr.date cif_rcsb.dic1.1 1997-03-30#Ñ<Ò<Ó<Ô<Õ<Ö<×<Ø<Ù<Ú<I Identifier for the type of obsolete entry to be added to this entry.9|^codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*LIAyes _ndb_database_PDB_obs_spr.id cif_rcsb.dic1.1OBSLTEOBSLTESPRSDE??H #Ü<Ý<Þ<ß<à<á<â<ã<ä<å<æ<ç<= The new PDB identifier for the replaced entry. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yese _ndb_database_PDB_obs_spr.pdb_id cif_rcsb.dic1.1<2ABC#é<ê<ë<ì<í<î<ï<ð<ñ<ò<G The PDB identifier for the replaced (OLD) entry/entries. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes (_ndb_database_PDB_obs_spr.replace_pdb_id cif_rcsb.dic1.1g3ABC#ô<õ<ö<÷<ø<ù<ú<û<ü<ý<< This code defines the content of the message. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes"_ndb_database_message.content_type cif_rcsb.dic1.1eDEPOSITREMINDERQUERYOTHER '3/A component of a deposition or revisionA message reminding the depositor to send materialsA query to a depositor for specific informationA miscellaneous message#ÿ<=========D This is the date when a message was sent or received. yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?yes_ndb_database_message.dateeg cif_rcsb.dic1.1 # = = = =====M The value of _pdbx_database_message.entry_id identifies the data block.<codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_ndb_database_message.entry_id cif_rcsb.dic1.1h _entry.idhe BDL001dapdbx_database_message 1oulentryd., _entry.id#============= =!=' The text of the message. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _ndb_database_message.messagethe cif_rcsb.dic1.1n##=$=%=&='=(=)=*=I This is an unique and sequential identifier for a message. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes _ndb_database_message.message_id cif_rcsb.dic1.1  message 1den#,=-=.=/=0=1=2=3=4=5=< Defines how the message was sent or received. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes"_ndb_database_message.message_typef  cif_rcsb.dic1.1 FAXEMAILMAILPHONEoulA facsimile messageAn electronic mail messageA conventional mail messageA phone message#7=8=9=:=;=<===>=?=@=( The name of the receiver. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_ndb_database_message.receiveron cif_rcsb.dic1.1f#B=C=D=E=F=G=H=I=1 The email address of the receiver. emailrciucharthe%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*<no,_ndb_database_message.receiver_address_email cif_rcsb.dic1.1#K=L=M=N=O=P=Q=R=4 The FAX phone number of the receiver. faxtucharali%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*rennoll*_ndb_database_message.receiver_address_faxte cif_rcsb.dic1.1 #T=U=V=W=X=Y=Z=[=2 The postal address of the receiver. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*47 no2 +_ndb_database_message.receiver_address_mail cif_rcsb.dic1.1#]=^=_=`=a=b=c=d=0 The phone number of the receiver. phoneresuchar.%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*"&<no#$,_ndb_database_message.receiver_address_phone cif_rcsb.dic1.1#f=g=h=i=j=k=l=m=& The name of the sender. ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'`~no-Z_ndb_database_message.sender cif_rcsb.dic1.1p#o=p=q=r=s=t=u=v=/ The email address of the sender. emailuchar%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*no*_ndb_database_message.sender_address_emailad cif_rcsb.dic1.1 #x=y=z={=|=}=~==2 The FAX phone number of the sender. faxwuchar%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*no(_ndb_database_message.sender_address_fax cif_rcsb.dic1.1#=‚=ƒ=„=…=†=‡=ˆ=0 The postal address of the sender. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no)_ndb_database_message.sender_address_mail cif_rcsb.dic1.1#Š=‹=Œ==Ž===‘=. The phone number of the sender. phoneuchar ON%[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]* ONno*_ndb_database_message.sender_address_phone cif_rcsb.dic1.1#“=”=•=–=—=˜=™=š=8 This is a number of the processing cycle. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.dayes_ndb_database_proc.cycle_id7 cif_rcsb.dic1.11 for the initial cycle#œ==ž=Ÿ= =¡=¢=£=¤=¥=E This is the date of the start of the processing cycle. }'`yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?yes#_ndb_database_proc.date_begin_cycle cif_rcsb.dic1.1 1983-02-27#§=¨=©=ª=«=¬=­=®=¯=°=C This is the date of the end of the processing cycle. ]yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?yes!_ndb_database_proc.date_end_cycle cif_rcsb.dic1.1 1983-02-27#²=³=´=µ=¶=·=¸=¹=º=»=B Special details about the current processing cycle. sptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*<no_ndb_database_proc.details cif_rcsb.dic1.1#½=¾=¿=À=Á=Â=Ã=Ä=I The value of _pdbx_database_proc.entry_id identifies the data block._mecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*EPOyesQ_ndb_database_proc.entry_ido cif_rcsb.dic1.1s _entry.idndiBDL001orpdbx_database_procos1speentrytio _entry.idmes#Æ=Ç=È=É=Ê=Ë=Ì=Í=Î=Ï=Ð=Ñ=Ò=Ó=Ô=@ The identifying content type of the related entry.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]yes9#_rcsb_database_related.content_type cif_rcsb.dic1.1g , minimized average structurerepresentative structureensemblederivative structurenative structureassociated EM volumeassociated NMR restraintsassociated structure factorsprotein target sequence and/or protocol datasplitunspecifiedother ???????????? , minimized average structurerepresentative structureensemblederivative structurenative structureassociated EM volumeassociated NMR restraintsassociated structure factorsprotein target sequence and/or protocol datasplitunspecifiedotherq ????????????? #Ö=×=Ø=Ù=Ú=Û=Ü=Ý=Þ=ß=à=á=; The identifying code in the related database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_rcsb_database_related.db_id cif_rcsb.dic1.1i1ABCBDL001ti??fo#ã=ä=å=æ=ç=è=é=ê=ë=ì=: The name of the database containing the related entry.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_database_related.db_name cif_rcsb.dic1.1  PDB - Protein Databank NDB - Nucleic Acid Database BMRB - BioMagResBank EMDB - Electron Microscopy Database BMCD - Biological Macromolecule Crystallization Database TARGETDB - Target Registration Database PEPCDB - Protein Expression Purification and Crystalization Databasee #î=ï=ð=ñ=ò=ó=ô=õ=ö=÷=1 A description of the related entry.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no\t_rcsb_database_related.details-] cif_rcsb.dic1.1t; 1ABC contains the same protein complexed with Netropsin. ?=#ù=ú=û=ü=ý=þ=ÿ=>>>< A unique identifier for the PDB remark record.int.numb [+-]?[0-9]+]yes_rcsb_database_PDB_remark.id cif_rcsb.dic1.1_#>>>>> > > >5 The full text of the PDB remark record.r otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-9*no_rcsb_database_PDB_remark.textre cif_rcsb.dic1.1_# >>>>>>>>j This code indicates whether the entry belongs to Structural Genomics Project.[ uchar1>/uchar=*A[+]?[A-Za-z0-9]no_ndb_database_status.SG_entrys_m cif_rcsb.dic1.1Y=YNYesNo#>>>>>>>>>> >!> This code indicates whether the author's approval for an entry was received explicitly or implicitly. The latter is automatically implied by failure to respond to the validation summary within the prescribed period.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* thno pj implicit = automatic approval by failure to acknowledge explicit = approval via depositor acknowledgementasimplicitexplicit??##>$>%>&>'>(>)>*>+>= The release status authorized by the depositor.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noatÛ REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor RELHOLDHPUBOBSWDRN6ReleaseOn hold until yyyy-mm-ddOn hold until publicationEntry has been obsoleted and replaced by another entryEntry has been withdrawn1#->.>/>0>1>2>3>4>5>9 The date the author's approval is received.extyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?rnoai 1983-02-20sb#7>8>9>:>;><>=>4 The date the coordinates are received.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?enoer 1983-02-21#?>@>A>B>C>D>E>7 The date the deposition form is received.hyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?bnopr 1982-02-21#G>H>I>J>K>L>M>} At an author's request, a coordinate entry may be held after processing for some period of time.}'`yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?nos 1983-02-28as#O>P>Q>R>S>T>U>‚ At an author's request, the NMR constraint data may be held after processing for some period of time.ssyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?[no? 1983-02-28#W>X>Y>Z>[>\>]>€ At an author's request, the structure factors may be held after processing for some period of time.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 1983-02-28.d#_>`>a>b>c>d>e>2 The date the manuscript is received._pyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?znoPO 1983-02-28#g>h>i>j>k>l>m>: The date the structure factors are received.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])? noid 1983-02-28ty#o>p>q>r>s>t>u>h PDB release date. This is the date that appears in the PDB REVDAT record. yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?sno s 1983-02-28ot#w>x>y>z>{>|>}>Ž The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive.oc yyyy-mm-ddtschar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]ol nons 1999-02-28#>€>>‚>ƒ>„>…>Ž The date of PDB/RCSB release. This corresponds to the date at which the entry is placed into the public archive.ar yyyy-mm-dd.;char-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]abano.d 1999-02-28sb#‡>ˆ>‰>Š>‹>Œ>>: The date the structure factors are received.meyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?]no 1983-02-28da#>>‘>’>“>”>•>„ The date of complete deposition. This corresponds to the date at which the PDB identifier is assigned.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 1983-02-20#—>˜>™>š>›>œ>>c The deposited coordinates for this deposition will be released according the value of this item. _linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ono RELEASE NOWo RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 8 WEEKS = Hold for 8 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 year RELEASE NOWHOLD FOR PUBLICATIONHOLD FOR 4 WEEKSHOLD FOR 6 WEEKSHOLD FOR 8 WEEKSHOLD FOR 6 MONTHSHOLD FOR 1 YEARd(Release immediatelyHold until primary citation is publishedHold for 4 weeksHold for 6 weeksHold for 8 weeksHold for 6 monthsHold for 1 year_#Ÿ> >¡>¢>£>¤>¥>¦>§>¨>j The deposited NMR constrait data for this deposition will be released according the value of this item. [ linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*bnost RELEASE NOW RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 yearh#ª>«>¬>­>®>¯>°>±>µ The sequence information for this deposition will be released according the value of this item. Setting this status code to "RELEASE NOW" indicates that the macromolecular sequence(s) for this entry may be displayed in PDB status reports prior to the release of the entry. Setting this status code to "HOLD FOR RELEASE" conceals the sequence information in PDB status reports until the coordinate data for this entry are released. >linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ino dÈ RELEASE NOW = Release sequence information in status reports immediately HOLD FOR RELEASE = Conceal sequence information in status reports until coordinate data is release RELEASE NOWHOLD FOR RELEASEc:QRelease sequence information in status reports immediatelyConceal sequence information in status reports until coordinate data is releasede#³>´>µ>¶>·>¸>¹>º>»>g The deposited structure factors for this deposition will be released according the value of this item.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno RELEASE NOWm? RELEASE NOW = Release immediately HOLD FOR PUBLICATION = Hold until the primary citation is published HOLD FOR 4 WEEKS = Hold for 4 weeks HOLD FOR 6 WEEKS = Hold for 6 weeks HOLD FOR 6 MONTHS = Hold for 6 months HOLD FOR 1 YEAR = Hold for 1 yeara#½>¾>¿>À>Á>Â>Ã>Ä>5 The site where the file was deposited. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no!_ndb_database_status.deposit_sitee t cif_rcsb.dic1.1hNDBRCSBPDBEBIOSAKABMRBBNL0-9???????]NDBRCSBPDBEBIOSAKABMRBBNL???????#Æ>Ç>È>É>Ê>Ë>Ì>Í>Î>Ï>Ð>Ñ>N The value of _pdbx_database_status.entry_id identifies the data block. f codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]-[yes-_ndb_database_status.entry_id)? cif_rcsb.dic1.1s _entry.idBDL001pdbx_database_status1entry _entry.id#Ó>Ô>Õ>Ö>×>Ø>Ù>Ú>Û>Ü>Ý>Þ>ß>à>á>` At an author's request, an entry is to be held until publication. uchar1])uchar]:[[+]?[A-Za-z0-9]no83YYNYesNo#ã>ä>å>æ>ç>è>é>ê>ë>K The last name of the depositor to be used in correspondance. rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-9]no-9Smith-9]#í>î>ï>ð>ñ>ò>ó>Ù This is the date when PDB received the author's approval for an entry which has been processed by NDB. (This is a place holder for entries processed before Jan. 1, 1996.) 0-9yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 1983-02-27#õ>ö>÷>ø>ù>ú>û>5 The site where the file was deposited. -9]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*>no!_ndb_database_status.process_site cif_rcsb.dic1.1NDBRCSBEBIOSAKAPDBPRAGUE??????thNDBRCSBEBIOSAKAPDBPRAGUE??????ar#ý>þ>ÿ>?????????B The initials of the annotator processing this entry.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* danoRCBSSJKBes??? # ? ? ? ????o This code indicates whether the author's approval for an entry has been received.uchar1uchar>[+]?[A-Za-z0-9]noYYNdaYesNolea#?????????i This code indicates whether the coordinates for an entry have been received.>uchar1uchar[+]?[A-Za-z0-9]noYYNYesNo#???? ?!?"?#?$?l This code indicates whether the deposition form for an entry has been received.uchar1uchar[+]?[A-Za-z0-9]noYYNYesNo #&?'?(?)?*?+?,?-?.?s The date of initial deposition. (The first message for deposition has been received.)-yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 1983-02-21#0?1?2?3?4?5?6?q This code indicates whether the internal approval for an entry have been received.mmeuchar1OLucharTIO[+]?[A-Za-z0-9]rnotiYlisYNEKYesNoor #8?9?:?;????@?g This code indicates whether the manuscript for an entry has been received. uchar1NHucharKSH[+]?[A-Za-z0-9] noD YTHSYNYesNo#B?C?D?E?F?G?H?I?J?p This code indicates whether the NMR contraint data for an entry have been received.uchar1uchar[+]?[A-Za-z0-9]tnofoYposYN aYesNoe o#L?M?N?O?P?Q?R?S?T?o This code indicates whether the structure factors for an entry have been received. uchar16 uchar H[+]?[A-Za-z0-9]LnoNTY HYNHOYesNo =#V?W?X?Y?Z?[?\?]?^?& Code for status of file.nccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* thyese _ndb_database_status.status_code cif_rcsb.dic1.1lRELHPUBt??bePROCWAITRELHOLDHPUBOBSWDRNAUTHPOLCREPLDELREVUPDBIBLEC61).To be processedProcessing started, waiting for author input to continue processingReleasedOn hold until yyyy-mm-ddOn hold until publicationEntry has been obsoleted and replaced by another entryDeposition has been withdrawnProcessed, waiting for author review and approvalProcessing, waiting for a policy decisionAuthor sent new coordinates to be incorporatedDeprecated codeDeprecated codeDeprecated codeDeprecated code#`?a?b?c?d?e?f?g?h?i?j?k?6 Code for status of NMR constraints file.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nohe PROC = To be processed REL = Release HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval PROCWAITRELHOLDHPUBOBSWDRNAUTHPOLCREPLd C61)'To be processedProcessing started, waiting for author input to continue processingReleasedOn hold until yyyy-mm-ddOn hold until publicationEntry has been obsoleted and replaced by another entryDeposition has been withdrawnProcessed, waiting for author review and approvalProcessing, waiting for a policy decisionAuthor sent new data to be incorporatedr#m?n?o?p?q?r?s?t?u?7 Code for status of structure factor file.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*BEBnoBN PROC = To be processed REL = Released HOLD = On hold until yyyy-mm-dd HPUB = On hold until publication OBS = Entry has been obsoleted and replaced by another entry WDRN = Entry has been withdrawn by depositor WAIT = Awaiting author approval PROCWAITRELHOLDHPUBOBSWDRNAUTHPOLCREPLst C61)'To be processedProcessing started, waiting for author input to continue processingReleasedOn hold until yyyy-mm-ddOn hold until publicationEntry has been obsoleted and replaced by another entryDeposition has been withdrawnProcessed, waiting for author review and approvalProcessing, waiting for a policy decisionAuthor sent new data to be incorporated #w?x?y?z?{?|?}?~??l The R factor for the reflections that satisfy the merging criteria for the resolution shell. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno#?‚?ƒ?„?…?i The R factor for averaging the symmetry related reflections for the resolution shell. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoas#‡?ˆ?‰?Š?‹?@ The overall Chi-squared statistic for the resolution shell.float)?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#?Ž???‘?i The highest resolution for the interplanar spacings in the resolution shell. _stfloatsitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Eyes#“?”?•?–?—?f The lowest resolution for the interplanar spacings in the resolution shell. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes:#™?š?›?œ??‡ This data item is a pointer to _diffrn.id in the DIFFRN category. This item distingush the different data sets hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _diffrn.idpdbx_diffrn_reflns_shell1diffrn _diffrn.idsN#Ÿ? ?¡?¢?£?¤?¥?¦?§?¨?? The number of observed reflections in the resolution shell.oint numb [+-]?[0-9]+dno#ª?«?¬?­?®?1 The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _diffrn_reflns_shell.d_resolution_high and _diffrn_reflns_shell.d_resolution_low and the observation limit established by _diffrn_reflns.observed_criterion. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#°?±?²?³?´?5 The overall redundancy for the resolution shell.mm-floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#¶?·?¸?¹?º?> The number of rejected reflections in the resolution shell whintnnumb [+-]?[0-9]+ no #¼?½?¾?¿?À?p A description of special aspects of the structural elements that comprise a domain.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* manoorE The loop between residues 18 and 23.#Â?Ã?Ä?Å?Æ?Ç?È?Ü The value of _pdbx_domain.id must uniquely identify a record in the PDBX_DOMAIN list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*N ayes_pdbx_domain_range.domain_id_pdbx_feature_domain.domain_id#Ê?Ë?Ì?Í?Î?Ï?ç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_labelu_atom_site.auth_asym_idpdbx_domain_range)/\1%A- atom_site_atom_site.auth_asym_idt#Ñ?Ò?Ó?Ô?Õ?Ö?×?Ø?Ù?Ú?Û?ç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*on noitmm_atom_site_auth_labelt_atom_site.auth_comp_idnpdbx_domain_rangeeci1r s atom_sitees _atom_site.auth_comp_idd#Ý?Þ?ß?à?á?â?ã?ä?å?æ?ç?æ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*holnoblmm_atom_site_auth_labelb_atom_site.auth_seq_idanpdbx_domain_rangeEnt1en  atom_sitesit_atom_site.auth_seq_idr #é?ê?ë?ì?í?î?ï?ð?ñ?ò?ó?ç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.gcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uthyes mm_atom_site_label_atom_site.label_alt_idpdbx_domain_range1 atom_site_atom_site.label_alt_id#õ?ö?÷?ø?ù?ú?û?ü?ý?þ?ÿ?è A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ovayesmm_atom_site_label_atom_site.label_asym_idpdbx_domain_range1 atom_site_atom_site.label_asym_id#@@@@@@@@ @ @ @è A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_labelre_atom_site.label_comp_idpdbx_domain_rangee r1 sh atom_siteloa_atom_site.label_comp_id# @@@@@@@@@@@ç A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.|int0numb [+-]?[0-9]+[yes_atom_site.label_seq_idpdbx_domain_range1 atom_site_atom_site.label_seq_id#@@@@@@@ @!@"@h This data item is a pointer to _pdbx_domain.id in the PDBX_DOMAIN category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_domain.idpdbx_domain_rangeon 3nte pdbx_domain _pdbx_domain.ide#$@%@&@'@(@)@*@+@,@-@å A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.helcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0no[0mm_atom_site_auth_label_atom_site.auth_asym_idpdbx_domain_range2 atom_site_atom_site.auth_asym_id#/@0@1@2@3@4@5@6@7@8@9@å A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.?codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_idvpdbx_domain_rangeolu2l.o atom_site_atom_site.auth_comp_id#;@<@=@>@?@@@A@B@C@D@E@ä A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*erinomm_atom_site_auth_label_atom_site.auth_seq_id]+pdbx_domain_range]?[2 atom_site_atom_site.auth_seq_id#G@H@I@J@K@L@M@N@O@P@Q@å A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* reyesnmm_atom_site_label_atom_site.label_alt_id]pdbx_domain_range?2? atom_site_atom_site.label_alt_id#S@T@U@V@W@X@Y@Z@[@\@]@æ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_asym_idpdbx_domain_rangedbx2d m atom_sitetif_atom_site.label_asym_id#_@`@a@b@c@d@e@f@g@h@i@æ A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*theyes mm_atom_site_labelhi_atom_site.label_comp_idpdbx_domain_range 2ata atom_siter t_atom_site.label_comp_id#k@l@m@n@o@p@q@r@s@t@u@å A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes _atom_site.label_seq_idfpdbx_domain_rangeich2  atom_siteof _atom_site.label_seq_id #w@x@y@z@{@|@}@~@@€@0 An identifier for the assembly. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iyess_rcsb_entity_assembly.biol_ide.a cif_rcsb.dic1.1_struct_biol.idpdbx_entity_assembly2 struct_biol_struct_biol.id#‚@ƒ@„@…@†@‡@ˆ@‰@Š@‹@Œ@@Ž@> An enity identifier. A reference to _entity.id.n codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][_yes\_rcsb_entity_assembly.entity_idl cif_rcsb.dic1.1b _entity.id.apdbx_entity_assembly1Ententity _entity.id#@‘@’@“@”@•@–@—@˜@™@š@›@œ@0 An identifier for the assembly. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*entyesa_rcsb_entity_assembly.id cif_rcsb.dic1.1_#ž@Ÿ@ @¡@¢@£@¤@¥@B The number of copies of this entity in the assembly.bxintgnumb [+-]?[0-9]+tyes _rcsb_entity_assembly.num_copies cif_rcsb.dic1.1#§@¨@©@ª@«@¬@­@®@ Pointer to _entity.id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* isyest _entity.id_apdbx_entity_name1_SIentity _entity.idar#°@±@²@³@´@µ@¶@·@¸@¹@ Entity name.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#»@¼@½@¾@¿@ Entity name type.ichlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyest   RCSB_NAMERCSB_SYNONYMSWS-NAMESWS-SYNONYMSWS-KEYWORDGB-NAMEGB-SYNONYMGB-KEYWORD[_????????#Á@Â@Ã@Ä@Å@Æ@Ç@U This data item is a pointer to _chem_comp.id in the CHEM_COMP category.@ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noen_rcsb_entity_nonpoly.comp_id cif_rcsb.dic1.1g _chem_comp.idginpdbx_entity_nonpolya1a p chem_compite _chem_comp.id #É@Ê@Ë@Ì@Í@Î@Ï@Ð@Ñ@Ò@Ó@Ô@Õ@O This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_entity_nonpoly.entity_id cif_rcsb.dic1.1m _entity.idpdpdbx_entity_nonpoly 2BX_entityy. _entity.id#×@Ø@Ù@Ú@Û@Ü@Ý@Þ@ß@à@á@â@ã@/ A name for the non-polymer entitytextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_entity_nonpoly.name  cif_rcsb.dic1.1e#å@æ@ç@è@é@ê@ë@ì@ñ The value of _pdbx_entity_prod_protocol.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.idpdbx_entity_prod_protocol1entity _entity.id#î@ï@ð@ñ@ò@ó@ô@õ@ö@÷@» The value of _pdbx_entity_prod_protocol.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. _codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oluyeso _entry.idpdbx_entity_prod_protocol2@entry _entry.id#ù@ú@û@ü@ý@þ@ÿ@AAAj The protocol description associated with the protocol_type employed in the production of this entity. ertextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#AAAAAV The one of a set of protocol types associated with the production of this entity. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes   selectionPCRcloningexpressiongrowthpurificationNMRother ????????# A A A AAAA# The date of characterisation step.`yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?gno 2003-12-252003-12-25:09:00si??d#AAAAAAAE Any details associated with this method of protein characterisation.thitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*poinoto#AAAAA! The value of _pdbx_entity_src_gen_character.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.@codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t wyes  _entity.idntpdbx_entity_src_gen_characterThi1em entityo  _entity.idom# A!A"A#A$A%A&A'A(A)Aì The value of _pdbx_entity_src_gen_character.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* A yesf _entry.idor pdbx_entity_src_gen_character 2of entryds. _entry.idThi#+A,A-A.A/A0A1A2A3A4A. The method used for protein characterisation.omtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*@yesDynamic light scatteringMass spectrometry??#6A7A8A9A:A;A/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*idyesx#>A?A@AAABAY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.enicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no<>_pdbx_robot_system.id][_pdbx_entity_src_gen_charactermbl3idlpdbx_robot_system_pdbx_robot_system.id#DAEAFAGAHAIAJAKALAMAX This item is the unique identifier for the step whose product has been characterised.intrnumb [+-]?[0-9]+yes#OAPAQARASAA The temperature in degrees celsius at which this column was run.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tyesscelsius#UAVAWAXAYAZA& The type of column used in this step.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes_#\A]A^A_A`A, The volume of the column used in this step.float@numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes milliliters#bAcAdAeAfAgA The date of production step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00#$??|^#iAjAkAlAmAnAoA‰ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that with which the protein was eluted.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nteyesc_pdbx_buffer.id pdbx_entity_src_gen_chrom4 pdbx_buffer\_pdbx_buffer.id]#qArAsAtAuAvAwAxAyAzA! Details of the elution protocol.p.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#|A}A~AA€Aä This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the chromatography step.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*@no_pdbx_construct.idpdbx_entity_src_gen_chrom@5pdbx_constructme_pdbx_construct.idy#‚AƒA„A…A†A‡AˆA‰AŠA‹A The value of _pdbx_entity_src_gen_chrom.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.teicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*teryes. _entity.id cpdbx_entity_src_gen_chromhar1][_entity'` _entity.id-]#AŽAAA‘A’A“A”A•A–Aè The value of _pdbx_entity_src_gen_chrom.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*. _yese _entry.idpdbx_entity_src_gen_chrom-9*2entry _entry.id#˜A™AšA›AœAAžAŸA A¡AŒ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the column was equilibrated.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes,_pdbx_buffer.idApdbx_entity_src_gen_chromA3A pdbx_buffer_pdbx_buffer.id#£A¤A¥A¦A§A¨A©AªA«A¬AF The rate at which the equilibration buffer flowed through the column./\floata-znumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoif ml_per_min#®A¯A°A±A²A³AŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.int-numb [+-]?[0-9]+[yesg#µA¶A·A¸A¹AE Details of any post-chromatographic treatment of the protein sample.Anytextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#»A¼A½A¾A¿AY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.nticodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ed noje_pdbx_robot_system.idosepdbx_entity_src_gen_chrom Th6tempdbx_robot_systemid _pdbx_robot_system.ids i#ÁAÂAÃAÄAÅAÆAÇAÈAÉAÊA^ The method used to determine the concentration of the protein solution put onto the column.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ÌAÍAÎAÏAÐA? The concentration of the protein solution put onto the column.ifloaty.inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?:no'` mg_per_ml+-]#ÒAÓAÔAÕAÖA×A? Details of the sample preparation prior to running the column.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pronoct#ÙAÚAÛAÜAÝA2 The volume of protein solution run on the column.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes milliliterss#ßAàAáAâAãAäAB This item is the unique identifier for this chromatography step.intnumb [+-]?[0-9]+yes#æAçAèAéAêAV The total volume of all the fractions pooled to give the purified protein solution.floatty_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?iyes milliliters#ìAíAîAïAðAñA' The method used to determine the yieldstextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Ayes#óAôAõAöA÷AF The yield in milligrams of protein recovered in the pooled fractions.float?((numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?syes milligrams#ùAúAûAüAýAþA" The date of this production step.aryyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00??#BBBBBBB¦ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the cloned product.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tepno_pdbx_construct.idarpdbx_entity_src_gen_clone-9]30-9pdbx_construct:[_pdbx_construct.id#B B B B B BBBBB The value of _pdbx_entity_src_gen_clone.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes\-2_pdbx_entity_src_gen_clone_ligation.entity_id_pdbx_entity_src_gen_clone_recombination.entity_id _entity.idpdbx_entity_src_gen_cloneA1entitye  _entity.id.i#BBBBBBBBBBBè The value of _pdbx_entity_src_gen_clone.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hroyess,1_pdbx_entity_src_gen_clone_ligation.entry_id_pdbx_entity_src_gen_clone_recombination.entry_id_co _entry.idpdbx_entity_src_gen_clone2entrytme _entry.idstr#B B!B"B#B$B%B&B'B(B)B The method used to insert the gene into the vector. For 'Ligation', an PDBX_ENTITY_SRC_GEN_CLONE_LIGATION entry with matching .step_id is expected. For 'Recombination', an PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION entry with matching .step_id is expected.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*&<>yes#LR-] LigationRecombinationd c#+B,B-B.B/B0B1BD The type of marker included to allow selection of transformed cellscodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y ino AFst Antibiotic resistanceFluorescences #3B4B5B6B7B8B9B¢ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intnumb [+-]?[0-9]+yes#;BB?B- Details of any purification of the product.uiltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nos,#ABBBCBDBEBe This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.Acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e cno_pdbx_robot_system.idpdbx_entity_src_gen_clone)([4)])pdbx_robot_system_pdbx_robot_system.idA#GBHBIBJBKBLBMBNBOBPB: This item is the unique identifier for this cloning step.lointonumb [+-]?[0-9]+ yesa+0_pdbx_entity_src_gen_clone_ligation.step_id_pdbx_entity_src_gen_clone_recombination.step_id#RBSBTBUBVBWB Summary of ligation or recombionation cloning used, the associated verification method and any purification of the product.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#YBZB[B\B]BG The method used to transform the expression cell line with the vector]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*en_noHECx  Heat shockElectroporationCalcium shock#_B`BaBbBcBdBeB8 Details of any modifications made to the named vector.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*<>/no%?#gBhBiBjBkB3 The name of the vector used in this cloning step.otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?((no?|#mBnBoBpBqB@ The method used to verify that the incorporated gene is correctcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he noPRDrPCR on plasmidRestriction enzyme digestionDNA sequencing#sBtBuBvBwBxByB„ The names of the enzymes used to cleave the vector. In addition an enzyme used to blunt the cut ends, etc., should be named here.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Ayes#{B|B}B~BBI Any details to be associated with this ligation step, e.g. the protocol.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#B‚BƒB„B…Bl This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the PDBX_ENTITY_SRC_GEN_CLONE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes$_pdbx_entity_src_gen_clone.entity_id"pdbx_entity_src_gen_clone_ligation1metpdbx_entity_src_gen_clone$_pdbx_entity_src_gen_clone.entity_id#‡BˆB‰BŠB‹BŒBBŽBBBk This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the PDBX_ENTITY_SRC_GEN_CLONE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0yes0#_pdbx_entity_src_gen_clone.entry_id"pdbx_entity_src_gen_clone_ligation1pdbx_entity_src_gen_clone#_pdbx_entity_src_gen_clone.entry_id#’B“B”B•B–B—B˜B™BšB›BJ The names of the enzymes used to ligate the gene into the cleaved vector.-1textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#BžBŸB B¡Bj This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the PDBX_ENTITY_SRC_GEN_CLONE category.intnumb [+-]?[0-9]+`yesz"_pdbx_entity_src_gen_clone.step_idtr"pdbx_entity_src_gen_clone_ligation9]10-9pdbx_entity_src_gen_clonepdb"_pdbx_entity_src_gen_clone.step_id#£B¤B¥B¦B§B¨B©BªB«B¬BV The temperature at which the ligation experiment was performed, in degrees celsius.gefloatplenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesccelsiust#®B¯B°B±B²B³B2 The duration of the ligation reaction in minutes.clintnnumb [+-]?[0-9]+.yesminutes_#µB¶B·B¸B¹BºBŠ Any details to be associated with this recombination step, e.g. the protocol or differences from the manufacturer's specified protocol.letextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s anoo #¼B½B¾B¿BÀBl This item is a pointer to _pdbx_entity_src_gen_clone.entity_id in the PDBX_ENTITY_SRC_GEN_CLONE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tmeyest$_pdbx_entity_src_gen_clone.entity_id'pdbx_entity_src_gen_clone_recombination1pdbx_entity_src_gen_cloneB$_pdbx_entity_src_gen_clone.entity_id#ÂBÃBÄBÅBÆBÇBÈBÉBÊBËBk This item is a pointer to _pdbx_entity_src_gen_clone.entry_id in the PDBX_ENTITY_SRC_GEN_CLONE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#_pdbx_entity_src_gen_clone.entry_id'pdbx_entity_src_gen_clone_recombination1pdbx_entity_src_gen_cloneB#_pdbx_entity_src_gen_clone.entry_id#ÍBÎBÏBÐBÑBÒBÓBÔBÕBÖB; The names of the enzymes used for this recombination step.scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesBLTCIB Gateway BP clonaseGateway LR clonaseTopoisomeraseCre recombinaseInfusion enzyme - name? #ØBÙBÚBÛBÜBÝBÞBj This item is a pointer to _pdbx_entity_src_gen_clone.step_id in the PDBX_ENTITY_SRC_GEN_CLONE category.intnumb [+-]?[0-9]+eyesy"_pdbx_entity_src_gen_clone.step_idxt'pdbx_entity_src_gen_clone_recombination@1Za-pdbx_entity_src_gen_clone"_pdbx_entity_src_gen_clone.step_id#àBáBâBãBäBåBæBçBèBéB& The name of the recombination system.tecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*yesGINb Gateway TmInfusion/Creator TmNovagen's system - name?#ëBìBíBîBïBðBñBG Any C-terminal sequence tag as a string of one letter amino acid codeshtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-yes#óBôBõBöB÷BH Any N-terminal sequence tag as a string of one letter amino acid codes.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ng yess#ùBúBûBüBýBH Any additives to the base media in which the expression host was grown.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ÿBCCCCC The name of the base media in which the expression host was grown.otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#CCCC C† The temperature in degrees celsius at which the expression host was allowed to grow prior to induction/transformation/transfection.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyesecelsiusn# C C CCCCv The time in hours for which the expression host was allowed to grow prior to induction/transformation/transfection.edfloatat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?#yes*hours#CCCCCCK The volume of media in milliliters in which the expression host was grown.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyesc millilitersl#CCCCCC The date of production step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])? note 2003-12-252003-12-25:09:00??# C!C"C#C$C%C&C¾ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noty_pdbx_construct.idpdbx_entity_src_gen_expressi3pdbx_constructy__pdbx_construct.iddb#(C)C*C+C,C-C.C/C0C1C! The value of _pdbx_entity_src_gen_express.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.ty_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesn0_pdbx_entity_src_gen_express_timepoint.entity_id _entity.idpdbx_entity_src_gen_express1entity _entity.id#3C4C5C6C7C8C9C:C;C()/\{}'`~!@#$%A-Za-z0-9*|+-]*ntyesb/_pdbx_entity_src_gen_express_timepoint.entry_idc _entry.iddtrpdbx_entity_src_gen_expressi2entry _entry.iden_#?C@CACBCCCDCECFCGCHCIC$ Details of the harvesting protocol.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*in noce#KCLCMCNCOC7 A specific line of cells used as the expression systemlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nour#QCRCSCTCUCì The common name of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by look up against the taxonomy database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*@noa-#WCXCYCZC[C2 Culture collection of the expression system _linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.node#]C^C_C`CaCc A description of special aspects of the organism that served as host for the expression system.etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#cCdCeCfCgCÁ The scientific name of the organism that served as host for the expression system. It is expected that either this item or _pdbx_entity_src_gen_express.host_org_tax_id should be populated.natlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nnory#iCjCkClCmCé The strain of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by a look up against the taxonomy database. LRlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#oCpCqCrCsCq The id for the NCBI taxonomy node corresponding to the organism that served as host for the expression system.[0-linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_noon#uCvCwCxCyC8 The specific tissue which expressed the molecule.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inote#{C|C}C~CCê The vairant of the organism that served as host for the expression system. Where _pdbx_entity_src_gen_express.host_org_tax_id is populated it is expected that this item may be derived by a look up against the taxonomy database. alinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?no-9#C‚CƒC„C…C) The chemical name of the inducing agent.ncelinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_,#‡CˆC‰CŠC‹C% Concentration of the inducing agent.floatAnynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no mg_per_ml<>/#CŽCCC‘C’C2 Details of induction/transformation/transfection.amtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[ #”C•C–C—C˜C\ The temperature in celsius at which the induced/transformed/transfected cells were grown.floatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesacelsiusb#šC›CœCCžCŸCz The time in hours after induction/transformation/transfection at which the optical density of the culture was measured. ffloatexpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?not hours#¡C¢C£C¤C¥C¦Cj The multiplicity of infection for genes introduced by transfection, eg. for baculovirus-based expression.olfloatin numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[ arbitrary9]+#¨C©CªC«C¬C­CŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.int0numb [+-]?[0-9]+9yes[#¯C°C±C²C³C´ This item is a pointer to _pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced entry will contain the nucleotide sequence that is to be expressed, including tags.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nceyesr_pdbx_construct.iddepdbx_entity_src_gen_express\4%A-pdbx_construct_pdbx_construct.idt.#µC¶C·C¸C¹CºC»C¼C½C¾C@ The nature of the promoter controlling expression of the gene.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s.eyesiT7 LacZs#ÀCÁCÂCÃCÄCÅCÆCY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*itynoxp_pdbx_robot_system.idpdbx_entity_src_gen_express_5sspdbx_robot_systemy_pdbx_robot_system.id#ÈCÉCÊCËCÌCÍCÎCÏCÐCÑC= This item is the unique identifier for this expression step. a intinumb [+-]?[0-9]+hyesr._pdbx_entity_src_gen_express_timepoint.step_idd.#ÓCÔCÕCÖC×CØC1 Details of how the harvested culture was stored.enttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*entno#ÚCÛCÜCÝCÞCK Summary of the details of the expression steps used in protein production.,textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#àCáCâCãCäC[ Identifies the type of vector used (plasmid, virus, or cosmid) in the expression system.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#æCçCèCéCêC_ The optical density of the expression culture in arbitrary units at the timepoint specified.sintenumb [+-]?[0-9]+hyesd#ìCíCîCïCðCw The value of _pdbx_entity_src_gen_express_timepoint.entity_id is a pointer to _pdbx_entity_src_gen_express.entity_idecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*,.;yes~&_pdbx_entity_src_gen_express.entity_id%pdbx_entity_src_gen_express_timepoint1pdbx_entity_src_gen_express&_pdbx_entity_src_gen_express.entity_id d#òCóCôCõCöC÷CøCùCúCûCu The value of _pdbx_entity_src_gen_express_timepoint.entry_id is a pointer to _pdbx_entity_src_gen_express.entry_idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Theyes %_pdbx_entity_src_gen_express.entry_idthe%pdbx_entity_src_gen_express_timepointher1m opdbx_entity_src_gen_expresss%_pdbx_entity_src_gen_express.entry_idine#ýCþCÿCDDDDDDD9 This items uniquely defines a timepoint within a series.intnumb [+-]?[0-9]+nyesr#D D D D D? This item is a pointer to _pdbx_entity_src_gen_express.step_idintnumb [+-]?[0-9]+$yes0$_pdbx_entity_src_gen_express.step_id%pdbx_entity_src_gen_express_timepoint1pdbx_entity_src_gen_express$_pdbx_entity_src_gen_express.step_id#DDDDDDDDDDz The time in hours after induction/transformation/transfection at which the optical density of the culture was measured.intnumb [+-]?[0-9]+yes#DDDDD" The date of this production step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?nohe 2003-12-252003-12-25:09:00s ??xp#D D!D"D#D$D%D6 String value containing details of the fractionation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Cno#'D(D)D*D+Dã This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the fractionation step.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*loano_pdbx_construct.id?|pdbx_entity_src_gen_fract([e3-9]pdbx_construct_pdbx_construct.id#-D.D/D0D1D2D3D4D5D6D The value of _pdbx_entity_src_gen_fract.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.Thecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*llsyes. _entity.idpdbx_entity_src_gen_fract[0-19]+entity]) _entity.id?#8D9D:D;DD?D@DADè The value of _pdbx_entity_src_gen_fract.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Cyes _entry.idpdbx_entity_src_gen_fract2entry _entry.id#CDDDEDFDGDHDIDJDKDLD1 This item describes the method of fractionation.)])codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*CyesCMPCentrifugationMagnetic beadsPhase separation#NDODPDQDRDSDTDŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intnumb [+-]?[0-9]+yes#VDWDXDYDZD1 The fraction containing the protein of interest.inccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*a-zyeseSPBMALt.  SupernatantPelletBand in gradientMagnetic beadsAqueous phaseLipid phase.#\D]D^D_D`DaDbD3 The volume of the fraction containing the protein.sfloatne.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no milliliters#dDeDfDgDhDiD; The yield in milligrams of protein from the fractionation.hfloatSYSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]yes milligramsro#kDlDmDnDoDpD' The method used to determine the yieldtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesi#rDsDtDuDvDY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Detnow _pdbx_robot_system.idredpdbx_entity_src_gen_fract4)_,pdbx_robot_systemZa-_pdbx_robot_system.idC#xDyDzD{D|D}D~DD€DD@ This item is the unique identifier for this fractionation step.intnumb [+-]?[0-9]+tyes/#ƒD„D…D†D‡DM The temperature in degrees celsius at which the fractionation was performed.ed floatus,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?\yes-celsius#‰DŠD‹DŒDDŽDˆ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the lysis was performed.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_buffer.idpdbx_entity_src_gen_lysis3 pdbx_buffer_pdbx_buffer.idi#D‘D’D“D”D•D–D—D˜D™DF The volume in milliliters of buffer in which the lysis was performed.ntfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesb millilitersp#›DœDDžDŸD D" The date of this production step.x_yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00-]??s #¢D£D¤D¥D¦D§D¨D7 String value containing details of the lysis protocol.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#ªD«D¬D­D®DÊ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after lysis.n_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noen_pdbx_construct.ididpdbx_entity_src_gen_lysisss_4pdbx_constructbx_pdbx_construct.id#°D±D²D³D´DµD¶D·D¸D¹D The value of _pdbx_entity_src_gen_lysis.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yese _entity.iducpdbx_entity_src_gen_lysis:mm1harentity[0 _entity.id9]#»D¼D½D¾D¿DÀDÁDÂDÃDÄDè The value of _pdbx_entity_src_gen_lysis.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idpdbx_entity_src_gen_lysis2entry _entry.id #ÆDÇDÈDÉDÊDËDÌDÍDÎDÏD The lysis method.prcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*haryes_SDB# SonicationDetergentSonication and detergent|#ÑDÒDÓDÔDÕDÖD×DŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intunumb [+-]?[0-9]+iyes #ÙDÚDÛDÜDÝDY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.}'`codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ty_noac_pdbx_robot_system.idy])pdbx_entity_src_gen_lysisD5Dpdbx_robot_system_pdbx_robot_system.idD#ßDàDáDâDãDäDåDæDçDèD8 This item is the unique identifier for this lysis step.intTnumb [+-]?[0-9]+Tyesy#êDëDìDíDîDE The temperature in degrees celsius at which the lysis was performed.floatDnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yescelsius#ðDñDòDóDôDõD- The time in seconds of the lysis experiment.entfloatnetnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesminutes#÷DøDùDúDûDüD" The date of this production step.inyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-25#þDÿDEEEEE“ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the digest productgcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_construct.idpdbx_entity_src_gen_prod_digest3pdbx_constructhe_pdbx_construct.idnt#EEE E E E E EEE" The value of _pdbx_entity_src_gen_prod_digest.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.[0codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Dyes _entity.idpdbx_entity_src_gen_prod_digest1entity _entity.id#EEEEEEEEEEî The value of _pdbx_entity_src_gen_prod_digest.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.rycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]yes _entry.id_ropdbx_entity_src_gen_prod_digest_2entry _entry.idste#EEEE E!E"E#E$E%EŽ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.+tint/numb [+-]?[0-9]+yes#'E(E)E*E+EW String value containing details of any purification of the product of the digestion.|textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#-E.E/E0E1Eu The first enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence.ed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesBamIIId#3E4E5E6E7E8E9Ev The second enzyme used in the restriction digestion. The sites at which this cuts can be derived from the sequence.ertextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+)[no*[#;EE?EY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.thicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9]?no-[_pdbx_robot_system.id-9]pdbx_entity_src_gen_prod_digest412-pdbx_robot_system_pdbx_robot_system.idD#AEBECEDEEEFEGEHEIEJE< This item is the unique identifier for this digestion step.inttnumb [+-]?[0-9]+-yes#LEMENEOEPEd Summary of the details of restriction digestion any purification of the product of the digestion.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*he nopr#RESETEUEVE% The date of this process step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00??#XEYEZE[E\E]E^E/ Additional details of this process step.atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nt no#`EaEbEcEdE³ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the product of the process step.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*entnosa_pdbx_construct.idmopdbx_entity_src_gen_prod_other d3. Tpdbx_constructnt_pdbx_construct.ida #fEgEhEiEjEkElEmEnEoE! The value of _pdbx_entity_src_gen_prod_other.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.!@#codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atiyesS3_pdbx_entity_src_gen_prod_other_parameter.entity_id _entity.idpdbx_entity_src_gen_prod_other1Dentity _entity.id#qErEsEtEuEvEwExEyEzE{Eí The value of _pdbx_entity_src_gen_prod_other.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.dbxcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes2_pdbx_entity_src_gen_prod_other_parameter.entry_id _entry.idystpdbx_entity_src_gen_prod_othersi2entrydbx _entry.id#}E~EE€EE‚EƒE„E…E†E‡E¢ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intnumb [+-]?[0-9]+yes#‰EŠE‹EŒEE! Name of this process step.0-9textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*elsno#EE‘E’E“E° This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the process stepcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_robot_system.idpdbx_entity_src_gen_prod_otherof4ducpdbx_robot_systemmm-_pdbx_robot_system.id0-9#•E–E—E˜E™EšE›EœEEžE: This item is the unique identifier for this process step.intnumb [+-]?[0-9]+yesi1_pdbx_entity_src_gen_prod_other_parameter.step_idNST# E¡E¢E£E¤E¥E- Additional details about the parameterdtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesr#§E¨E©EªE«E} The value of _pdbx_entity_src_gen_prod_other_parameter.entity_id is a pointer to _pdbx_entity_src_gen_prod_other.entity_idtarcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* isyest)_pdbx_entity_src_gen_prod_other.entity_idmay(pdbx_entity_src_gen_prod_other_parameter1pdbx_entity_src_gen_prod_other9*)_pdbx_entity_src_gen_prod_other.entity_iddbx#­E®E¯E°E±E²E³E´EµE¶E{ The value of _pdbx_entity_src_gen_prod_other_parameter.entry_id is a pointer to _pdbx_entity_src_gen_prod_other.entry.idecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* whyesr(_pdbx_entity_src_gen_prod_other.entry_id(pdbx_entity_src_gen_prod_other_parameter1pdbx_entity_src_gen_prod_other<>(_pdbx_entity_src_gen_prod_other.entry_id#¸E¹EºE»E¼E½E¾E¿EÀEÁEA The name of the parameter associated with the process steplinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ryese#ÃEÄEÅEÆEÇEH This item is a pointer to _pdbx_entity_src_gen_prod_other.step_idintnumb [+-]?[0-9]+yes'_pdbx_entity_src_gen_prod_other.step_ids(pdbx_entity_src_gen_prod_other_parameter1pdbx_entity_src_gen_prod_other_,'_pdbx_entity_src_gen_prod_other.step_id#ÉEÊEËEÌEÍEÎEÏEÐEÑEÒE! The value of the parameter retextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nceyes#ÔEÕEÖE×EØE" The date of this production step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?dnoTh 2003-12-252003-12-25:09:00ri??eq#ÚEÛEÜEÝEÞEßEàE£ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the PCR product.hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*&<>no@#_pdbx_construct.idpdbx_entity_src_gen_prod_pcr3dbxpdbx_constructig_pdbx_construct.idbx#âEãEäEåEæEçEèEéEêEëE The value of _pdbx_entity_src_gen_prod_pcr.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ionyesc _entity.iddupdbx_entity_src_gen_prod_pcr1entity_, _entity.id%?#íEîEïEðEñEòEóEôEõEöEë The value of _pdbx_entity_src_gen_prod_pcr.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.5codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idpdbx_entity_src_gen_prod_pcr2entry _entry.idona#øEùEúEûEüEýEþEÿEFF’ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the forward primer.s codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e ryesu_pdbx_construct.idt pdbx_entity_src_gen_prod_pcr4pdbx_construct_pdbx_construct.id@##FFFFFF F F F F¢ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intonumb [+-]?[0-9]+eyes #FFFFFZ String value containing details of any purification of the product of the PCR reaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noen#FFFFF5 String value containing details of the PCR reaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Eno#FFFFF’ This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced nucleic acid sequence is that of the reverse primer.A-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eteyes_pdbx_construct.idpdbx_entity_src_gen_prod_pcr5pdbx_constructnt_pdbx_construct.id# F!F"F#F$F%F&F'F(F)FÔ This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category. The referenced robot is the robot responsible for the PCR reaction (normally the heat cycler).codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_robot_system.idpdbx_entity_src_gen_prod_pcr6ss pdbx_robot_system_pdbx_robot_system.id<>/#+F,F-F.F/F0F1F2F3F4F6 This item is the unique identifier for this PCR step.s intsnumb [+-]?[0-9]+.yes #6F7F8F9F:Fb Summary of the details of the PCR reaction any purification of the product of the PCR reaction.c_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m.ino#F?F@F‹ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the cleavage was performed.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_buffer.idpdbx_entity_src_gen_proteolysis3 pdbx_buffer _pdbx_buffer.idb#BFCFDFEFFFGFHFIFJFKFH The temperature in degrees celsius at which the cleavage was performed.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino pcelsiusb#MFNFOFPFQFRF. The time in minutes for the cleavage reactiony_floatothnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnootminutesx#TFUFVFWFXFYF The date of production step.c_gyyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no;: 2003-12-252003-12-25:09:00??#[F\F]F^F_F`FaF" Details of this tag removal step.idtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#cFdFeFfFgFá This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the proteolysis step.is codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_construct.idspdbx_entity_src_gen_proteolysis.4pdbx_constructn__pdbx_construct.id#iFjFkFlFmFnFoFpFqFrF$ The value of _pdbx_entity_src_gen_proteolysis.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yese _entity.iducpdbx_entity_src_gen_proteolysis1entity]? _entity.id0-#tFuFvFwFxFyFzF{F|F}Fî The value of _pdbx_entity_src_gen_proteolysis.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.e codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.;:yes` _entry.id+-]pdbx_entity_src_gen_proteolysis.2entryrc_ _entry.id#F€FF‚FƒF„F…F†F‡FˆFŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.intnnumb [+-]?[0-9]+nyeso#ŠF‹FŒFFŽF, The name of the protease used for cleavage.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rc_yesr#F‘F’F“F”FY The ratio of protein to protease used for the cleavage. = mol protein / mol proteasecr.floatuelnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoTh#–F—F˜F™FšFY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.ntrcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_robot_system.idpdbx_entity_src_gen_proteolysis5pdbx_robot_systemer _pdbx_robot_system.idDBX#œFFžFŸF F¡F¢F£F¤F¥F> This item is the unique identifier for this tag removal step.int_numb [+-]?[0-9]+yesn#§F¨F©FªF«F5 The method used to measure the protein concentrationunitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ve yest#­F®F¯F°F±F/ Details of the protein concentration proceduretextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*detnoy #³F´FµF¶F·FY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tainols_pdbx_robot_system.idpdbx_entity_src_gen_pure4<>/pdbx_robot_system^-]_pdbx_robot_system.idF#¹FºF»F¼F½F¾F¿FÀFÁFÂF The date of production step.in yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00-]??s#ÄFÅFÆFÇFÈFÉFÊF The value of _pdbx_entity_src_gen_pure.entity_id uniquely identifies each protein contained in the project target complex proteins whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.or codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*haryes_ _entity.id@#pdbx_entity_src_gen_pure1pdbentity.i _entity.idnt#ÌFÍFÎFÏFÐFÑFÒFÓFÔFÕFç The value of _pdbx_entity_src_gen_pure.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idpdbx_entity_src_gen_pure2f tentryon  _entry.idof #×FØFÙFÚFÛFÜFÝFÞFßFàFØ When present, this item should be a globally unique identifier that identifies the final product. It is envisaged that this should be the same as and product code associated with the sample and would provide the key by which information about the production process may be extracted from the protein production facility. For files describing the protein production process (i.e. where _entity.type is 'P' or 'E') this should have the same value as _entry.idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#âFãFäFåFæF( The final concentration of the protein.float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes mg_per_ml#èFéFêFëFìFíFE The oligomeric state of the protein. Monomeric is 1, dimeric 2, etc.][0intenumb [+-]?[0-9]+nosx#ïFðFñFòFóF% The purity of the protein (percent).float:mmnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no#õFöF÷FøFùF$ The yield of protein in milligrams.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno>/ milligramsa-#ûFüFýFþFÿFG1 This item unique identifier the production step.nteintonumb [+-]?[0-9]+Tyest#GGGGG‡ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was stored._codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dyes_pdbx_buffer.idpdbx_entity_src_gen_pure3 pdbx_buffer_pdbx_buffer.id#G G G G G GGGGGD The temperature in degrees celsius at which the protein was stored.floater numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nocelsius#GGGGGG  Summary of the details of protein purification method used to obtain the final protein product. This description should include any lysis, fractionation, proteolysis, refolding, chromatography used as well as the method used the characterize the final product.or textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*id.no m#GGGGG" The date of this production step.yyyy-mm-dd:hh:mmcharK[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?no 2003-12-252003-12-25:09:00??# G!G"G#G$G%G&GŠ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was denatured.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ofyess_pdbx_buffer.idpdbx_entity_src_gen_refold\t3<>/ pdbx_buffer-_pdbx_buffer.idr#(G)G*G+G,G-G.G/G0G1G2 String value containing details of the refolding.avtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9no0-#3G4G5G6G7Gß This item is a pointer to pdbx_construct.id in the PDBX_CONSTRUCT category. The referenced sequence is expected to be the amino acid sequence of the expressed product after the refolding step.]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*en_nos_pdbx_construct.idobpdbx_entity_src_gen_refoldst6pdbx_construct_pdbx_construct.id#9G:G;GG?G@GAGBG The value of _pdbx_entity_src_gen_refold.entity_id uniquely identifies each protein contained in the project target protein complex whose structure is to be determined. This data item is a pointer to _entity.id in the ENTITY category. This item may be a site dependent bar code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entity.idpdbx_entity_src_gen_refold1entity _entity.id#DGEGFGGGHGIGJGKGLGMGé The value of _pdbx_entity_src_gen_refold.entry_id uniquely identifies a sample consisting of one or more proteins whose structure is to be determined. This is a pointer to _entry.id. This item may be a site dependent bar code..idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][_yes\ _entry.id-9*pdbx_entity_src_gen_refoldro2m.ientrydbx _entry.idure#OGPGQGRGSGTGUGVGWGXGŒ This item unique identifier for the next production step. This allows a workflow to have multiple entry points leading to a single product.int9numb [+-]?[0-9]+-yes)#ZG[G\G]G^G‰ This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the protein was refolded.nticodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*comyesn_pdbx_buffer.idtpdbx_entity_src_gen_refold a4to  pdbx_buffer _pdbx_buffer.idi#`GaGbGcGdGeGfGgGhGiGY This data item is a pointer to pdbx_robot_system.id in the PDBX_ROBOT_SYSTEM category.Fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_pdbx_robot_system.idFpdbx_entity_src_gen_refoldx_7c_gpdbx_robot_system id_pdbx_robot_system.idg o#kGlGmGnGoGpGqGrGsGtG< This item is the unique identifier for this refolding step.intnumb [+-]?[0-9]+yes_#vGwGxGyGzG This item is a pointer to pdbx_buffer.id in the PDBX_BUFFER category. The referenced buffer is that in which the refolded protein was stored.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oduyeso_pdbx_buffer.idepdbx_entity_src_gen_refoldh 5on  pdbx_bufferi_pdbx_buffer.idc#|G}G~GG€GG‚GƒG„G…GF The temperature in degrees celsius at which the protein was refolded.;:float!@#numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yescelsius#‡GˆG‰GŠG‹GŒG7 The time in hours over which the protein was refolded.]floatesnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yeshours#ŽGGG‘G’G“Gf A description of special aspects of the source for the synthetic entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Theno t_rcsb_entity_src_syn.details cif_rcsb.dic1.19)This sequence occurs naturally in humans.]?[#•G–G—G˜G™GšG›GœGGžGO This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_entity_src_syn.entity_id cif_rcsb.dic1.1 _entity.id1234????pdbx_entity_src_syn1m uentityer _entity.idep# G¡G¢G£G¤G¥G¦G§G¨G©GªG«G¬G­G®Gá NCBI Taxonomy identifier of the organism from which the sequence of the synthetic entity was derived. Reference: Wheeler DL, Chappey C, Lash AE, Leipe DD, Madden TL, Schuler GD, Tatusova TA, Rapp BA (2000). Database resources of the National Center for Biotechnology Information. Nucleic Acids Res 2000 Jan 1;28(1):10-4 Benson DA, Karsch-Mizrachi I, Lipman DJ, Ostell J, Rapp BA, Wheeler DL (2000). GenBank. Nucleic Acids Res 2000 Jan 1;28(1):15-18. Glinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enos %_rcsb_entity_src_syn.ncbi_taxonomy_id cif_rcsb.dic1.1(#°G±G²G³G´GµG¶G·Gz The common name of the organism from which the sequence of the synthetic entity was derived.tetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ionnocl)_rcsb_entity_src_syn.organism_common_nameldi cif_rcsb.dic1.1  house mouset#¹GºG»G¼G½G¾G¿GÀGÁGÂG~ The scientific name of the organism from which the sequence of the synthetic entity was derived.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9no-9(_rcsb_entity_src_syn.organism_scientific cif_rcsb.dic1.1 Mus musculus#ÄGÅGÆGÇGÈGÉGÊGËGÌGÍGF Additional details about the macromolecular compounds in this entry.DBtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ureno#ÏGÐGÑGÒGÓGD This item identifies the entry. This is a reference to _entry.id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idGpdbx_entry_detailsg 1taientryof  _entry.id#ÕGÖG×GØGÙGÚGÛGÜGÝGÞGD Additional details about the non-polymer components in this entry.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* PDnoCT#àGáGâGãGäG_ Additional details about the sequence or sequence database correspondences for this entry.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*conno#æGçGèGéGêGf Additional details about the source and taxonomy of the macromolecular components in this entry. ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* denoTh#ìGíGîGïGðGH Details of the annealing treatment applied to this crystal.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noJ 10 sec interruption of cold stream with plastic ruler. Performed twice.?#òGóGôGõGöG÷GøGF Details of the cooling treatment applied to this crystal.y.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<>% Direct immersion in liquid nitrogen?y.i#úGûGüGýGþGÿGHl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tipyesi_exptl_crystal.idrod!pdbx_exptl_crystal_cryo_treatment[0-1 exptl_crystalG_exptl_crystal.id#HHHHHHH H H HL Details of the final solution used in the treatment of this crystaltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-9*no+ 25% (v/v) glycerol in precipitant solution_?efo# HHHHHHHF Details of the soaking treatment applied to this crystal. itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noŠ A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant, transiting to 20% (v/v) glycerol, and finally to 25% glycerol?#HHHHHHHÿ The value of _exptl_crystal_grow_comp.comp_id must uniquely identify each item in the PDBX_EXPTL_CRYSTAL_GROW_COMP list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m iyes 12.i??BU#HHH H!H"H#H> A common name for the component of the solution.ntlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no protein in bufferacetic acid??#%H&H'H(H)H*H+H@ The concentration value of the solution component.float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no200.0.1??#-H.H/H0H1H2H3H@ The concentration range of the solution component.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no 200. - 230.0.1 - 0.2??#5H6H7H8H9H:H;HA The concentration units for the solution component.$%?linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no millimolarpercent_weight_by_volumemilligrams_per_milliliter???#=H>H?H@HAHBHCHl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesb_exptl_crystal.identpdbx_exptl_crystal_grow_comp1 exptl_crystalent_exptl_crystal.id#EHFHGHHHIHJHKHLHMHNHj An identifier for the solution to which the given solution component belongs.thlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*AnoD,#_pdbx_exptl_crystal_grow_sol.sol_idppdbx_exptl_crystal_grow_comp2l pdbx_exptl_crystal_grow_soli#_pdbx_exptl_crystal_grow_sol.sol_id0#PHQHRHSHTHUHVHWHXHYHl This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Gyes_exptl_crystal.idGpdbx_exptl_crystal_grow_sol1 exptl_crystal_exptl_crystal.id #[H\H]H^H_H`HaHbHcHdH% The pH of the solution.0-9floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nous7.2?G#fHgHhHiHjHkHlHM An identifier for this solution (e.g. precipitant, reservoir, macromolecule) linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyes/$_pdbx_exptl_crystal_grow_comp.sol_id precipitantreservoirmacromolecule???#nHoHpHqHrHsHtHuH) The volume of the solution.itifloatabonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno>/200.0.1-??#wHxHyHzH{H|H}H/ The volume units of the solution. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*`no-z millilitermicoliter??#H€HH‚HƒH„H…H~ The value of _pdbx_exptl_pd.entry_id uniquely identifies a record in the PDBX_EXPTL_PD category.incodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*$%?yes9 _entry.idoCT pdbx_exptl_pdG1entry _entry.id#‡HˆH‰HŠH‹HŒHHŽHHH§ A description of preparation steps for producing the diffraction specimen from the sample. Include any procedures related to grinding, sieving, spray drying, etc.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_pd_spec_preparation cif_pd.dican1.0o0!POLYCRYSTAL SLURRYwet grinding in acetonesieved through a 44 micron (325 mesh/inch) sievespray dried in water with 1% clay????#’H“H”H•H–H—H˜H™HšH›H1 The pH at which the powder sample was prepared.al.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?note0.00.0tr.0.0#HžHŸH H¡H¢H£Hs The range of pH values at which the sample was prepared. Used when a point estimate of pH is not appropriate.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<> 5.6 - 6.4imm? li#¥H¦H§H¨H©HªH«H† The value of _pdbx_feature_assembly.assembly_id references an assembly definition in category STRUCT_BIOLy.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_biol.iddpdbx_feature_assemblyyo_3[0- struct_biol_struct_biol.id#­H®H¯H°H±H²H³H´HµH¶H? The value of _pdbx_feature_assembly.feature_name. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*<>/yes?#¸H¹HºH»H¼H¨ _pdbx_feature_assembly.feature_assigned_by identifies the individual, organization or program that assigned the feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#¾H¿HÀHÁHÂH _pdbx_feature_assembly.feature_citation_id is a reference to a citation in the CITATION categorycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_grnomp _citation.idpdbx_feature_assemblyem 1BX_citation _citation.id#ÄHÅHÆHÇHÈHÉHÊHËHÌHÍH¥ _pdbx_feature_assembly_range.feature_identifier is an additional identifier used to identify or accession this feature.Htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*or noen#ÏHÐHÑHÒHÓH_ _pdbx_feature_assembly.feature_name identifies a feature by name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesn#ÕHÖH×HØHÙHŸ _pdbx_feature_assembly.feature_software_id is a reference to an application described in the SOFTWARE category.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tionot._software.namearpdbx_feature_assembly'`~2A-Zsoftware_software.name0.#ÛHÜHÝHÞHßHàHáHâHãHäHa _pdbx_feature_assembly.feature_type identifies the type of feature.$%?textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesvalueuri??ht#æHçHèHéHêHëHìH‰ The value of _pdbx_feature_assembly.id uniquely identifies a feature in the PDBX_FEATURE_ASSEMBLY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*}'`yesz#îHïHðHñHòHz The value of _pdbx_feature_domain.id references a domain definition in category PDBX_DOMAIN.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*to yesi_pdbx_domain.id pdbx_feature_domain2 pdbx_domain _pdbx_domain.id$#ôHõHöH÷HøHùHúHûHüHýH= The value of _pdbx_feature_domain.feature_name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#ÿHIIII¦ _pdbx_feature_domain.feature_assigned_by identifies the individual, organization or program that assigned the feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#IIII I~ _pdbx_feature_domain.feature_citation_id is a reference to a citation in the CITATION category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idpdbx_feature_domain1citation _citation.id# I I IIIIIIII _pdbx_feature_domain.feature_identifier is an additional identifier used to identify or accession this feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#IIIII] _pdbx_feature_domain.feature_name identifies a feature by name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#IIII I _pdbx_feature_domain.feature_software_id is a reference to an application described in the SOFTWARE category.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ry_noy _software.name pdbx_feature_domainT3gorsoftware_software.name[_#"I#I$I%I&I'I(I)I*I+I_ _pdbx_feature_domain.feature_type identifies the type of feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ps yesnvalueuri??th#-I.I/I0I1I2I3I… The value of _pdbx_feature_domain.id uniquely identifies a feature in the PDBX_FEATURE_DOMAIN category.ndicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*in yes1#5I6I7I8I9I< The value of _pdbx_feature_entry.feature_name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*[yes[#;II?I¥ _pdbx_feature_entry.feature_assigned_by identifies the individual, organization or program that assigned the feature.mattextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'`~yesZ#AIBICIDIEI| _pdbx_feature_entry.feature_citation_id is a reference to a citation in the CITATION categorycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idpdbx_feature_entry-Z1]*citation _citation.id#GIHIIIJIKILIMINIOIPIœ _pdbx_feature_entry.feature_identifier is an additional identifier used to identify or accession this feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#RISITIUIVI\ _pdbx_feature_entry.feature_name identifies a feature by name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*extyesr#XIYIZI[I\Iœ _pdbx_feature_entry.feature_software_id is a reference to an application described in the SOFTWARE category.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.;:no'`_software.namegrpdbx_feature_entryio2software_software.name#^I_I`IaIbIcIdIeIfIgI^ _pdbx_feature_entry.feature_type identifies the type of feature.istextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*essyesavalueuri??#iIjIkIlImInIoIƒ The value of _pdbx_feature_entry.id uniquely identifies a feature in the PDBX_FEATURE_ENTRY category.fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)_,yes'#qIrIsItIuI­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*<>/no%?mm_atom_site_auth_label._atom_site.auth_asym_idpdbx_feature_monomer1 atom_site_atom_site.auth_asym_id#wIxIyIzI{I|I}I~II€II­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_idpdbx_feature_monomer1 atom_site va_atom_site.auth_comp_idd#ƒI„I…I†I‡IˆI‰IŠI‹IŒII¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n no mm_atom_site_auth_labelD_atom_site.auth_seq_idarpdbx_feature_monomer1a-z atom_site_atom_site.auth_seq_id#II‘I’I“I”I•I–I—I˜I™I> The value of _pdbx_feature_monomer.feature_name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#›IœIIžIŸI§ _pdbx_feature_monomer.feature_assigned_by identifies the individual, organization or program that assigned the feature.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#¡I¢I£I¤I¥I _pdbx_feature_monomer.feature_citation_id is a reference to a citation in the CITATION category.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*gorno _citation.idpdbx_feature_monomer2-9*citation _citation.id#§I¨I©IªI«I¬I­I®I¯I°Iž _pdbx_feature_monomer.feature_identifier is an additional identifier used to identify or accession this feature.ditextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#²I³I´IµI¶I^ _pdbx_feature_monomer.feature_name identifies a feature by name._ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#¸I¹IºI»I¼Iž _pdbx_feature_monomer.feature_software_id is a reference to an application described in the SOFTWARE category.eftextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_software.name\tpdbx_feature_monomer3^-]software_software.name #¾I¿IÀIÁIÂIÃIÄIÅIÆIÇI` _pdbx_feature_monomer.feature_type identifies the type of feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesvalueuri??>/#ÉIÊIËIÌIÍIÎIÏI‡ The value of _pdbx_feature_monomer.id uniquely identifies a feature in the PDBX_FEATURE_MONOMER category.ucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oryyes#ÑIÒIÓIÔIÕI­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.][ codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Iyesmm_atom_site_label_atom_site.label_alt_idpdbx_feature_monomer1 atom_site_atom_site.label_alt_id_#×IØIÙIÚIÛIÜIÝIÞIßIàIáI® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* _pyes_mm_atom_site_labelis_atom_site.label_asym_idpdbx_feature_monomer1 atom_sitehar_atom_site.label_asym_id#ãIäIåIæIçIèIéIêIëIìIíI® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.tiucode uchardit)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yestmm_atom_site_label_atom_site.label_comp_idpdbx_feature_monomer1 atom_site_atom_site.label_comp_id#ïIðIñIòIóIôIõIöI÷IøIùI­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idpdbx_feature_monomer1  atom_sitere__atom_site.label_seq_id #ûIüIýIþIÿIJJJJJE The value of _pdbx_feature_sequence_range.feature_name.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#JJJ J J® _pdbx_feature_sequence_range.feature_assigned_by identifies the individual, organization or program that assigned the feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes# J JJJJ… _pdbx_feature_sequence_range.feature_citation_id is a reference to a citation in the CITATION category+-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _citation.idpdbx_feature_sequence_range1citation _citation.id#JJJJJJJJJJ¥ _pdbx_feature_sequence_range.feature_identifier is an additional identifier used to identify or accession this feature.featextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Ino#JJJ J!Je _pdbx_feature_sequence_range.feature_name identifies a feature by name.th_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes>##J$J%J&J'J¦ _pdbx_feature_sequence_range.feature_software_id is a reference to an application descripted in the SOFTWARE category.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*he no _software.name ipdbx_feature_sequence_range_3 thsoftware_software.name#)J*J+J,J-J.J/J0J1J2Jg _pdbx_feature_sequence_range.feature_type identifies the type of feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesvalueuri??#4J5J6J7J8J9J:J” The value of _pdbx_feature_sequence_range.id uniquely identifies a feature in the PDBX_FEATURE_SEQUENCE_RANGE categorycodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*denyes #J?J@J« The value of _pdbx_feature_sequence_range.seq_range_id references a sequence_range definition in category PDBX_SEQUENCE_RANGE.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*id yes !_pdbx_sequence_range.seq_range_idCITpdbx_feature_sequence_range2pdbx_sequence_range-!_pdbx_sequence_range.seq_range_idtio#BJCJDJEJFJGJHJIJJJKJA Rotational n-fold symmetry about the helical axis. Iintnumb [+-]?[0-9]+oyes_11an.1 #MJNJOJPJQJRJSJB Two-fold symmetry perpendicular to the helical axis.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesnoyes?? #UJVJWJXJYJZJ[JM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.id pdbx_helical_symmetryeat1areentry  _entry.idce #]J^J_J`JaJbJcJdJeJfJ^ Number of subunits used in the calculation of rise and rotation.reintfnumb [+-]?[0-9]+yes11.1#hJiJjJkJlJmJnJ# Number of operations.intnumb [+-]?[0-9]+"yes@11-9.1#pJqJrJsJtJuJvJ7 Angular rotation (degrees) in N subunits hfloatdbxnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Oyeso angstroms#xJyJzJ{J|J}J7 Angular rotation (degrees) in N subunits floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?iyesidegreesi#J€JJ‚JƒJ„Jf The total number of nucleic acid alpha-angle constraints used in the final structure calculation.intnumb [+-]?[0-9]+_no<_rcsb_nmr_constraints.NA_alpha-angle_constraints_total_count cif_rcsb.dic1.118?I#†J‡JˆJ‰JŠJ‹JŒJJŽJJe The total number of nucleic acid beta-angle constraints used in the final structure calculation.a-zintpnumb [+-]?[0-9]+eno;_rcsb_nmr_constraints.NA_beta-angle_constraints_total_count cif_rcsb.dic1.1o24el?#‘J’J“J”J•J–J—J˜J™JšJe The total number of nucleic acid chi-angle constraints used in the final structure calculation. to intlnumb [+-]?[0-9]+ noTE:_rcsb_nmr_constraints.NA_chi-angle_constraints_total_count/\ cif_rcsb.dic1.115?om_#œJJžJŸJ J¡J¢J£J¤J¥Jg The total number of nucleic acid delta-angle constraints used in the final structure calculation. intnumb [+-]?[0-9]+ noen<_rcsb_nmr_constraints.NA_delta-angle_constraints_total_count cif_rcsb.dic1.1l15 t? #§J¨J©JªJ«J¬J­J®J¯J°Ji The total number of nucleic acid epsilon-angle constraints used in the final structure calculation. intnumb [+-]?[0-9]+no>_rcsb_nmr_constraints.NA_epsilon-angle_constraints_total_count _ cif_rcsb.dic1.1t31?ext#²J³J´JµJ¶J·J¸J¹JºJ»Jg The total number of nucleic acid gamma-angle constraints used in the final structure calculation. _intunumb [+-]?[0-9]+ino <_rcsb_nmr_constraints.NA_gamma-angle_constraints_total_count cif_rcsb.dic1.112xt?har#½J¾J¿JÀJÁJÂJÃJÄJÅJÆJg The total number of nucleic acid other-angle constraints used in the final structure calculation. uintfnumb [+-]?[0-9]+ noef<_rcsb_nmr_constraints.NA_other-angle_constraints_total_count cif_rcsb.dic1.1`5a-z?#ÈJÉJÊJËJÌJÍJÎJÏJÐJÑJh The total number of nucleic acid sugar pucker constraints used in the final structure calculation. intnumb [+-]?[0-9]+uno.f=_rcsb_nmr_constraints.NA_sugar_pucker_constraints_total_count id cif_rcsb.dic1.1s10ea?#ÓJÔJÕJÖJ×JØJÙJÚJÛJÜJW The total number of all NOE constraints used in the final structure calculation.int numb [+-]?[0-9]+nno_n+_rcsb_nmr_constraints.NOE_constraints_total_ cif_rcsb.dic1.14458?{}'#ÞJßJàJáJâJãJäJåJæJçJÚ The total number of interentity, NOE constraints used in the final structure calculation. This field should only be if system is complex -i.e more than one entity e.g. a dimer or ligand-protein complexxtintrnumb [+-]?[0-9]+'no*A1_rcsb_nmr_constraints.NOE_interentity_total_count cif_rcsb.dic1.1272?are#éJêJëJìJíJîJïJðJñJòJ? Describe the method used to quantify the NOE and ROE values.ntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no9_rcsb_nmr_constraints.NOE_interproton_distance_evaluation cif_rcsb.dic1.1G¬ NOE buildup curves with 50, 75, 150 ms mixing times were analyzed. Noesy cross peak intensities were classified into three different catagories with distances of 1.8-2.7 A, 1.8-3.5 A, 1.8- 5.0 A for strong, medium and weak NOEs.e??EA#ôJõJöJ÷JøJùJúJûJüJýJo The total number of all intraresidue, [i-j]=0, NOE constraints used in the final structure calculation.int numb [+-]?[0-9]+enora2_rcsb_nmr_constraints.NOE_intraresidue_total_counte  cif_rcsb.dic1.1 1144?RAN#ÿJKKKKKKKKKg The total number of long range [i-j]>5 NOE constraints used in the final structure calculation.ointnumb [+-]?[0-9]+no0_rcsb_nmr_constraints.NOE_long_range_total_count cif_rcsb.dic1.11356? Ro# K K K KKKKKKKl The total number of medium range 1<[i-j]<=5 NOE constraints used in the final structure calculation.intnumb [+-]?[0-9]+ no s2_rcsb_nmr_constraints.NOE_medium_range_total_count cif_rcsb.dic1.1\682-?+-]#KKKKKKKKKKODescribe any corrections that were made to the NOE data for motional averaging.mtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<>7_rcsb_nmr_constraints.NOE_motional_averaging_correction  cif_rcsb.dic1.1tReplace with item example textnt?# K!K"K#K$K%K&K'K(K)K0 Describe any corrections made for pseudoatomstextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-no0_rcsb_nmr_constraints.NOE_pseudoatom_corrections cif_rcsb.dic1.1} Pseudo-atoms nomenclature and corrections according to Wuethrich, Billeter, and Braun, J. Mol.Biol.(1983) 169, 949-961. Pseudoatoms were not used.??#+K,K-K.K/K0K1K2K3K4Ki The total number of sequential, [i-j]=1, NOE constraints used in the final structure calculation.loaintnumb [+-]?[0-9]+-no]+0_rcsb_nmr_constraints.NOE_sequential_total_count cif_rcsb.dic1.11004?#6K7K8K9K:K;KK?K] The total number of disulfide bond constraints used in the final structure calculation. )])int[numb [+-]?[0-9]+rno<_rcsb_nmr_constraints.disulfide_bond_constraints_total_count cif_rcsb.dic1.13?#AKBKCKDKEKFKGKHKIKJKb You can leave this blank as an ID will be assigned by the MSD to the constraint file. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Jyes_rcsb_nmr_constraints.entry_id cif_rcsb.dic1.1 _entry.idpdbx_nmr_constraints1umbentry ac _entry.idstr#LKMKNKOKPKQKRKSKTKUKVKWKXK\ The total number of hydrogen bond constraints used in the final structure calculation. intnumb [+-]?[0-9]+no;_rcsb_nmr_constraints.hydrogen_bond_constraints_total_count cif_rcsb.dic1.1b6lei?i-a#ZK[K\K]K^K_K`KaKbKcKY The total number of chi angle constraints used in the final structure calculation.om_intnumb [+-]?[0-9]+no?_rcsb_nmr_constraints.protein_chi_angle_constraints_total_count cif_rcsb.dic1.1o66 o? ac#eKfKgKhKiKjKkKlKmKnKY The total number of other angle constraints used in the final structure calculation.intnumb [+-]?[0-9]+noA_rcsb_nmr_constraints.protein_other_angle_constraints_total_count cif_rcsb.dic1.1h0umb?lei#pKqKrKsKtKuKvKwKxKyKX The total number of phi angle constraints used in the final structure calculationintnumb [+-]?[0-9]+no?_rcsb_nmr_constraints.protein_phi_angle_constraints_total_count cif_rcsb.dic1.196? to#{K|K}K~KK€KK‚KƒK„KY The total number of psi angle constraints used in the final structure calculation.intnumb [+-]?[0-9]+no?_rcsb_nmr_constraints.protein_psi_angle_constraints_total_count cif_rcsb.dic1.10?#†K‡KˆK‰KŠK‹KŒKKŽKK/ The entry ID for the structure determination.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_nmr_details.entry_id cif_rcsb.dic1.1 _entry.idpdbx_nmr_details1entry _entry.idal #‘K’K“K”K•K–K—K˜K™KšK›KœKK4 Additional details describing the NMR experiment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_nmr_details.text cif_rcsb.dic1.1IG This structure was determined using standard 2D homonuclear techniques. The structure was determined using triple-resonance NMR spectroscopy.??#ŸK K¡K¢K£K¤K¥K¦K§K¨K\ The average number of constraint violations on a per residue basis for the ensemble. intnumb [+-]?[0-9]+no T<_rcsb_nmr_ensemble.average_constraint_violations_per_residue cif_rcsb.dic1.1f0.25? #ªK«K¬K­K®K¯K°K±K²K³KA The average number of constraints per residue for the ensembleif_intnumb [+-]?[0-9]+eno2_rcsb_nmr_ensemble.average_constraints_per_residue cif_rcsb.dic1.130.2?#µK¶K·K¸K¹KºK»K¼K½K¾K= The average distance restraint violation for the ensemble..NOfloat_dinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino 1 angstromss w8_rcsb_nmr_ensemble.average_distance_constraint_violation cif_rcsb.dic1.1r0.11? 1.#ÀKÁKÂKÃKÄKÅKÆKÇKÈKÉKÊKC The average torsion angle constraint violation for the ensemble.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno cdegrees=_rcsb_nmr_ensemble.average_torsion_angle_constraint_violation_co cif_rcsb.dic1.1l2.4?csb#ÌKÍKÎKÏKÐKÑKÒKÓKÔKÕKÖKl By highlighting the appropriate choice(s), describe how the submitted conformer (models) were selected.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no/_rcsb_nmr_ensemble.conformer_selection_criteria cif_rcsb.dic1.1 !.,);#Tastructures with the lowest energystructures with the least restraint violationsstructures with acceptable covalent geometrystructures with favorable non-bond energytarget functionback calculated data agree with experimental NOESY spectrumall calculated structures submitted The submitted conformer models are the 25 structures with the lowest energy. The submitted conformer models are those with the fewest number of constraint violations. ?????????#ØKÙKÚKÛKÜKÝKÞKßKàKáKR The total number of conformer (models) that were calculated in the final round.intmnumb [+-]?[0-9]+anoct5_rcsb_nmr_ensemble.conformers_calculated_total_number ex cif_rcsb.dic1.140?#ãKäKåKæKçKèKéKêKëKìKH The number of conformer (models) that are submitted for the ensemble.intAnumb [+-]?[0-9]+nonm4_rcsb_nmr_ensemble.conformers_submitted_total_number cif_rcsb.dic1.1d20me?and#îKïKðKñKòKóKôKõKöK÷K¼ Describe the method used to calculate the distance constraint violation statistics, i.e. are they calculated over all the distance constraints or calculated for violations only?textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*umbno-]7_rcsb_nmr_ensemble.distance_constraint_violation_methodl cif_rcsb.dic1.1c@.Statistics were calculated over all of the distance constraints.Statistics were calculated for violations only??#ùKúKûKüKýKþKÿKLLL4 Leave this blank as the ID is provided by the MSDcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*if_yes_rcsb_nmr_ensemble.entry_id cif_rcsb.dic1.1 _entry.idKpdbx_nmr_ensemble1entry _entry.id#LLLLL L L L L LLLL> The maximum distance constraint violation for the ensemble.floatstrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstromsntr8_rcsb_nmr_ensemble.maximum_distance_constraint_violation cif_rcsb.dic1.10.4?#LLLLLLLLLLLD The maximum lower distance constraint violation for the ensemble.float.hynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstromsK>_rcsb_nmr_ensemble.maximum_lower_distance_constraint_violation cif_rcsb.dic1.10.3? T#LL L!L"L#L$L%L&L'L(LC The maximum torsion angle constraint violation for the ensemble.floatdicnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees=_rcsb_nmr_ensemble.maximum_torsion_angle_constraint_violation cif_rcsb.dic1.1g4ain?n t#*L+L,L-L.L/L0L1L2L3L4LD The maximum upper distance constraint violation for the ensemble.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms>_rcsb_nmr_ensemble.maximum_upper_distance_constraint_violationin cif_rcsb.dic1.1a0.4?#6L7L8L9L:L;LL?L@LA The number of the conformer identified as most representative.Kintnumb [+-]?[0-9]+no+_rcsb_nmr_ensemble.representative_conformerl cif_rcsb.dic1.1s20he?ruc#BLCLDLELFLGLHLILJLKLà This item describes the method used to calculate the torsion angle constraint violation statistics. i.e. are the entered values based on all torsion angle or calculated for violations only? textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*harno[_<_rcsb_nmr_ensemble.torsion_angle_constraint_violation_method cif_rcsb.dic1.1_BIStatistics were calculated over all the torsion angle constraints.Statistics were calculated for torsion angle constraints violations only.??#MLNLOLPLQLRLSLTLULVL¦ Statistics are often calculated over only some of the atoms, e.g. backbone, or heavy atoms. Describe which type of atoms are used for the statistical analysis.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*snoas _rcsb_nmr_ensemble_rms.atom_type cif_rcsb.dic1.1 backbone atomsheavy atoms?? backbone heavy atomsside chain heavy atomsall heavy atomsall atomsall backbone atoms?????s o#XLYLZL[L\L]L^L_L`LaLbLcL= The bond angle rmsd to the target values for the ensemble.floatKnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees)_rcsb_nmr_ensemble_rms.bond_angle_rms_dev of cif_rcsb.dic1.1e0.60?nt#eLfLgLhLiLjLkLlLmLnLoL$ The error in the bond angle rmsd.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegreesa/_rcsb_nmr_ensemble_rms.bond_angle_rms_dev_errorO cif_rcsb.dic1.10.01?[0-#qLrLsLtLuLvLwLxLyLzL{L The beginning chain id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Kno(_rcsb_nmr_ensemble_rms.chain_range_begin cif_rcsb.dic1.1Ae a#}L~LL€LL‚LƒL„L…L†L The ending chain id:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tiono&_rcsb_nmr_ensemble_rms.chain_range_endsb cif_rcsb.dic1.1A#ˆL‰LŠL‹LŒLLŽLLL‘LC Describe the method for calculating the coordinate average rmsd.ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onocs0_rcsb_nmr_ensemble_rms.coord_average_rmsd_method cif_rcsb.dic1.1Replace with item example text w?owe#“L”L•L–L—L˜L™LšL›LœL? The covalent bond rmsd to the target value for the ensemble.lfloatstrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnogy angstroms co,_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev cif_rcsb.dic1.10.0066?#žLŸL L¡L¢L£L¤L¥L¦L§L¨L' The error in the covalent bond rmsd. float(monumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no angstroms_nm2_rcsb_nmr_ensemble_rms.covalent_bond_rms_dev_errorf_ cif_rcsb.dic1.10.0001?K#ªL«L¬L­L®L¯L°L±L²L³L´LA The dihedral angle rmsd to the target values for the ensemble.ntAfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnof_degrees._rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev cif_rcsb.dic1.10.66?#¶L·L¸L¹LºL»L¼L½L¾L¿LÀL) The error of the rmsd dihedral angles.thefloatstrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,no}'degrees-4_rcsb_nmr_ensemble_rms.dihedral_angles_rms_dev_error cif_rcsb.dic1.10.07?#ÂLÃLÄLÅLÆLÇLÈLÉLÊLËLÌLI The distance rmsd to the mean structure for the ensemble of structures.floatLnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onohe angstroms'_rcsb_nmr_ensemble_rms.distance_rms_devz cif_rcsb.dic1.10.22?try#ÎLÏLÐLÑLÒLÓLÔLÕLÖL×LØL The error in the distance rmsd.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Tno d angstromst v-_rcsb_nmr_ensemble_rms.distance_rms_dev_errorumb cif_rcsb.dic1.1[0.07?)])#ÚLÛLÜLÝLÞLßLàLáLâLãLäL '?'codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_nmr_ensemble_rms.entry_id cif_rcsb.dic1.1m _entry.idancpdbx_nmr_ensemble_rmse e1entry _entry.id?((#æLçLèLéLêLëLìLíLîLïLðLñLòLI The improper torsion angle rmsd to the target values for the ensemble.floatLnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees5_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_devtio cif_rcsb.dic1.1a0.64?#ôLõLöL÷LøLùLúLûLüLýLþL0 The error in the improper torsion angle rmsd.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees;_rcsb_nmr_ensemble_rms.improper_torsion_angle_rms_dev_errors cif_rcsb.dic1.1t0.04?loa#MMMMMMMMM M M The peptide planarity rmsd.ntfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev cif_rcsb.dic1.1T0.11?orm# M MMMMMMMMMM+ The error in the peptide planarity rmsd.floatLnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms6_rcsb_nmr_ensemble_rms.peptide_planarity_rms_dev_error t cif_rcsb.dic1.1o0.05?ati#MMMMMMMM M!M"M Structure statistics are often calculated only over the well-ordered region(s) of the biopolymer. Portions of the macromolecule are often mobile and disordered, hence they are excluded in calculating the statistics. To define the range(s) over which the statistics are calculated, enter the beginning residue number(s): e.g. if the regions used were 5-32 and 41-69, enter 5,41 intnumb [+-]?[0-9]+no*_rcsb_nmr_ensemble_rms.residue_range_begin s cif_rcsb.dic1.1o541o??hi#$M%M&M'M(M)M*M+M,M-M) The ending residue number: e.g. 32,69.intbnumb [+-]?[0-9]+knohe(_rcsb_nmr_ensemble_rms.residue_range_end cif_rcsb.dic1.1a3269??ll#/M0M1M2M3M4M5M6M7M8M5 The number to identify the set of sample conditions.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*loayes_rcsb_nmr_exptl.conditions_id][0 cif_rcsb.dic1.1[123???#:M;MM?M@MAMBMCM& A numerical ID for each experiment.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*roryesd_rcsb_nmr_exptl.experiment_idumb cif_rcsb.dic1.1[123+???]#EMFMGMHMIMJMKMLMMMNMË The solution_id from the Experimental Sample to identify the sample that these conditions refer to. [Remember to save the entries here before returning to the Experimental Sample form]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_enyesc_rcsb_nmr_exptl.solution_idc cif_rcsb.dic1.1123???#PMQMRMSMTMUMVMWMXMYM The type of NMR experiment./\linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nno_rcsb_nmr_exptl.type cif_rcsb.dic1.1 2D NOESY3D_15N-separated_NOESY3D_13C-separated_NOESY4D_13C-separated_NOESY4D_13C/15N-separated_NOESY3D_15N-separated_ROESY3D_13C-separated_ROESYHNCA-JHNHADQF-COSYP-COSYPE-COSYE-COSY ?????????????#[M\M]M^M_M`MaMbMcMdM. The name of each component in the sample linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesc _rcsb_nmr_exptl_sample.component cif_rcsb.dic1.1r ribonucleaseDNA strand 1TRIS buffersodium chlorideH2OD2O??????co#fMgMhMiMjMkMlMmMnMoM, The concentration value of the component.floatLnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno$_rcsb_nmr_exptl_sample.concentration cif_rcsb.dic1.1)2.02.70.01???m#qMrMsMtMuMvMwMxMyMzM- The concentration range for the component. float-rangenumbŠ-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?no)[ 2.0-2.22.7-3.50.01-0.05e???#|M}M~MM€MM‚M, The concentration units of the component.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no*_rcsb_nmr_exptl_sample.concentration_units cif_rcsb.dic1.1mg/mL for mg per millilitermM for millimolar% for percent by volume???%mMmg/mLMg/LuMv/vw/v  percent by volumemillimolarmg per millilitermolargrams per litermicromolarvolume percentmass-volume percent#„M…M†M‡MˆM‰MŠM‹MŒMMŽMMØ The isotopic composition of each component, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labled biomolecule is designated by NA: U-13C; NA-K,H linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noen(_rcsb_nmr_exptl_sample.isotopic_labeling cif_rcsb.dic1.17 U-13C,15NU-2HL??#‘M’M“M”M•M–M—M˜M™MšM( The name (number) of the sample. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*idyes_"_rcsb_nmr_exptl_sample.solution_id cif_rcsb.dic1.1123r???i#œMMžMŸM M¡M¢M£M¤M¥M) The condition number as defined above. thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*?((yes|/_rcsb_nmr_exptl_sample_conditions.conditions_id cif_rcsb.dic1.1123r???_#§M¨M©MªM«M¬M­M®M¯M°M The ionic strength at which the NMR data were collected -in lieu of this enter the concentration and identity of the salt in the sample.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no0_rcsb_nmr_exptl_sample_conditions.ionic_strength cif_rcsb.dic1.1#²M³M´MµM¶M·M¸M¹M/ The pH at which the NMR data were collected. float-rangepnumbŠ-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?noen$_rcsb_nmr_exptl_sample_conditions.pH cif_rcsb.dic1.13.17.0??#»M¼M½M¾M¿MÀMÁMÂMÃMÄM1 The pressure at which NMR data were collected.umblinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no*_rcsb_nmr_exptl_sample_conditions.pressureti cif_rcsb.dic1.1ambient1atm??05#ÆMÇMÈMÉMÊMËMÌMÍMÎMÏM: The units of pressure at which NMR data were collected.y codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*romnoe 0_rcsb_nmr_exptl_sample_conditions.pressure_units cif_rcsb.dic1.1cPaatmTorrs) ???i#ÑMÒMÓMÔMÕMÖM×MØMÙMÚMD The temperature (in Kelvin) at which NMR data were collected. float-rangenumbŠ-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?no-_rcsb_nmr_exptl_sample_conditions.temperature re cif_rcsb.dic1.1298?#ÜMÝMÞMßMàMáMâMãMäMåMŠ The final force constant for covalent geometry angle constraints term employed in the target function used for simulated annealing. floato inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?\noA-3_rcsb_nmr_force_constants.covalent_geom_angles_termo cif_rcsb.dic1.1500?#çMèMéMêMëMìMíMîMïMðMZ The units for the force constant for the covalent geometry angle constraints term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_nmnope9_rcsb_nmr_force_constants.covalent_geom_angles_term_units cif_rcsb.dic1.1kcal/mol/rad**2? kcal/mol/rad**2kJ/mol/rad**2otherM(&kilocalories per mole per radian squaredkilojoules per mole per radian squaredauthor added units#òMóMôMõMöM÷MøMùMúMûMüMýM˜ The final force constant for the covalent geometry bond length constraints term employed in the target function used for simulated annealing. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1_rcsb_nmr_force_constants.covalent_geom_bond_term cif_rcsb.dic1.1r1000?#ÿMNNNNNNNNN` The units for the force constant for the covalent geometry bond length constraints term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*sepnoSY7_rcsb_nmr_force_constants.covalent_geom_bond_term_units cif_rcsb.dic1.1 kcal/mol/A**2M?M kcal/mol/A**2kJ/mol/nm**2other)(kilocalories per mole per square angstromkilojoules per mole per square nanometerauthor added unitsn# N N N NNNNNNNNN“ The final force constant for covalent geometry impropers contstraints term employed in the target function used for simulated annealing. ofloatMnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no6_rcsb_nmr_force_constants.covalent_geom_impropers_term o cif_rcsb.dic1.1500b??((#NNNNNNNNN N^ The units for the force constant for the covalent geometry impropers constraints term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no<_rcsb_nmr_force_constants.covalent_geom_impropers_term_units cif_rcsb.dic1.1kcal/mol/rad**2-?9]+ kcal/mol/rad**2kJ/mol/rad**2other.]?(&kilocalories per mole per radian squaredkilojoules per mole per radian squaredauthor added units#"N#N$N%N&N'N(N)N*N+N,N-NL You can leave this blank as an ID will be assigned by the RCSB. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesm"_rcsb_nmr_force_constants.entry_id cif_rcsb.dic1.1 _entry.id mgpdbx_nmr_force_constants1cenentry _entry.id#/N0N1N2N3N4N5N6N7N8N9N:N;N| The final force constant for 13C shift constraints term employed in the target function used for simulated annealing. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoen._rcsb_nmr_force_constants.exptl_13C_shift_termxa cif_rcsb.dic1.1a0.5 ?N #=N>N?N@NANBNCNDNENFNI The units for the force constant for the 13C shift constraints term.lincodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* U-noH 4_rcsb_nmr_force_constants.exptl_13C_shift_term_units cif_rcsb.dic1.1nkcal/mol/ppm**2_?oto kcal/mol/ppm**2kJ/mol/ppm**2other20kilocalories per mole per part per million squaredkilojoules per mole per part per million squaredauthor added units#HNINJNKNLNMNNNONPNQNRNSNz The final force constant for 1H shift constraints term employed in the target function used for simulated annealing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no-_rcsb_nmr_force_constants.exptl_1H_shift_term cif_rcsb.dic1.1d7.5e?#UNVNWNXNYNZN[N\N]N^NF The units for the force constant for the 1H shift constraints term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no3_rcsb_nmr_force_constants.exptl_1H_shift_term_unitsc cif_rcsb.dic1.1 kcal/mol/ppm**2 ?is  kcal/mol/ppm**2kJ/mol/ppm**2otherin 20kilocalories per mole per part per million squaredkilojoules per mole per part per million squaredauthor added units#`NaNbNcNdNeNfNgNhNiNjNkNŠ The final force constant for Deuterium isotope shift constraints term employed in the target function used for simulated annealing. mbfloat0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no][4_rcsb_nmr_force_constants.exptl_D_isotope_shift_term cif_rcsb.dic1.10.5b?#mNnNoNpNqNrNsNtNuNvNZ The units for the force constant for the Deuterium isotope shift constraints term.mbcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9|^no:_rcsb_nmr_force_constants.exptl_D_isotope_shift_term_unitsf_ cif_rcsb.dic1.1kcal/mol/ppb**2?M kcal/mol/ppb**2kJ/mol/ppb**2otherM20kilocalories per mole per part per billion squaredkilojoules per mole per part per billion squaredauthor added units#xNyNzN{N|N}N~NN€NN‚NƒNq The final force constant for J coupling term employed in the target function used for simulated annealing. MfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no/_rcsb_nmr_force_constants.exptl_J_coupling_term  cif_rcsb.dic1.11ge?umb#…N†N‡NˆN‰NŠN‹NŒNNŽN< The units for the force constant for the J coupling term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Mno5_rcsb_nmr_force_constants.exptl_J_coupling_term_units cif_rcsb.dic1.1kcal/mol/Hz**2? fi kcal/mol/Hz**2kJ/mol/Hz**2otherc)(kilocalories per mole per square angstromkilojoules per mole per square nanometerauthor added units#N‘N’N“N”N•N–N—N˜N™NšN›N‚ The final force constant for dipolar coupling constraint term employed in the target function used for simulated annealing. floatMnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nova5_rcsb_nmr_force_constants.exptl_dipolar_coupling_term cif_rcsb.dic1.1`1a-z?_nm#NžNŸN N¡N¢N£N¤N¥N¦NS The units for the force constant for the dipolar coupling constraints term.lcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*itsno;_rcsb_nmr_force_constants.exptl_dipolar_coupling_term_units cif_rcsb.dic1.1kcal/mol/Hz**2? kcal/mol/Hz**2kJ/mol/Hz**2other '%kilocalories per mole per Hertz squaredkilojoules per mole per Hertz squaredauthor added units#¨N©NªN«N¬N­N®N¯N°N±N²N³N‚ The final force constant for distance (NOEs) constraints term employed in the target function used for simulated annealing. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?unohe-_rcsb_nmr_force_constants.exptl_distance_termeng cif_rcsb.dic1.1e30ar?][_#µN¶N·N¸N¹NºN»N¼N½N¾NK The units for the force constant for the distance constraints term.hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*er noqu3_rcsb_nmr_force_constants.exptl_distance_term_units cif_rcsb.dic1.1kcal/mol/ A**2? kcal/mol/A**2kJ/mol/nm**2other)(kilocalories per mole per square angstromkilojoules per mole per square nanometerauthor added unitsc#ÀNÁNÂNÃNÄNÅNÆNÇNÈNÉNÊNËNx The final force constant for the torsion angle term employed in the target function used for simulated annealing. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no3_rcsb_nmr_force_constants.exptl_torsion_angles_terme cif_rcsb.dic1.1t200 ?ers#ÍNÎNÏNÐNÑNÒNÓNÔNÕNÖNP The units for the force constant for the torsion angle constraints term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nolo9_rcsb_nmr_force_constants.exptl_torsion_angles_term_unitsuar cif_rcsb.dic1.1kcal/mol/rad**2? kcal/mol/rad**2kJ/mol/rad**2author'%kilocalories per mole per square radiankilojoules per mole per square radianauthor added unitshe#ØNÙNÚNÛNÜNÝNÞNßNàNáNâNãN¦ The force constant used for the non-bonded interaction conformational database potential term employed in the target function used for simulated annealing. floatNnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noThA_rcsb_nmr_force_constants.non-bonded_inter_conf_db_potential_term ta cif_rcsb.dic1.1d1.0 ?loa#åNæNçNèNéNêNëNìNíNîN“ The force constant used for the non-bonded interaction radius of gyration term employed in the target function used for simulated annealing. floatNnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno sB_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term/\ cif_rcsb.dic1.1100?_nm#ðNñNòNóNôNõNöN÷NøNùND The units for the force constant for the radius of gyration term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*itsnoH_rcsb_nmr_force_constants.non-bonded_inter_radius_of_gyration_term_units cif_rcsb.dic1.1kcal/mol/ A**2? fi kcal/mol/ A**2kJ/mol/ nm**4other)(kilocalories per mole per square Angstromkilojoules per mole per square nanometerauthor added units[#ûNüNýNþNÿNOOOOOOOŽ The force constant used for the non-bonded interaction van der Waals term employed in the target function used for simulated annealing. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno=_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term cif_rcsb.dic1.1_4.ex?ift#O O O O O OOOOOc The type of van der Waals term employed in the target function used for simulated annealing. rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noB_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_typefi cif_rcsb.dic1.1mquarticc?s quarticother??n #OOOOOOOOOOOO? The units for the force constant for the van der Waals term.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*NnoC_rcsb_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units cif_rcsb.dic1.1kcal/mol/ A**4he?nst kcal/mol/A**4kJ/mol/nm**4otherra32kilocalories per mole per Angstrom to the 4th powerkilojoules per mole per nanometer to the 4th powerauthor added unitsx# O!O"O#O$O%O&O'O(O)O*O+O/ Additional details about the NMR refinement.ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*itsno_rcsb_nmr_refine.details cif_rcsb.dic1.1ô Additional comments about the NMR refinement can be placed here, e.g. the structures are based on a total of 3344 restraints, 3167 are NOE-derived distance constraints, 68 dihedral angle restraints,109 distance restraints from hydrogen bonds.#-O.O/O0O1O2O3O4O5O6Ob You can leave this blank as an ID will be assigned by the RCSB to the constraint file. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*foryesc_rcsb_nmr_refine.entry_id cif_rcsb.dic1.1_ _entry.id!@#pdbx_nmr_refine1entry_fo _entry.idtl_#8O9O:O;OO?O@OAOBOCODO. The method used to determine the structure.iltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Nno_rcsb_nmr_refine.method cif_rcsb.dic1.1l distance geometry simulated annealing molecular dynamics matrix relaxation torsion angle dynamics#FOGOHOIOJOKOLOMONOOOt If a member of the ensemble has been selected as a representative structure, identify it by its model number.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no%_rcsb_nmr_representative.conformer_id cif_rcsb.dic1.115 u?the#QOROSOTOUOVOWOXOYOZO msd will assign the ID.scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesl!_rcsb_nmr_representative.entry_idmol cif_rcsb.dic1.1 _entry.idiespdbx_nmr_representativej1 moentrysqu _entry.iduni#\O]O^O_O`OaObOcOdOeOfOgOhOÎ By highlighting the appropriate choice(s), describe the criteria used to select this structure as a representative structure, or if an average structure has been calculated describe how this was done.([linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*xnoce+_rcsb_nmr_representative.selection_criteriar cif_rcsb.dic1.1á The structure closest to the average. The structure with the lowest energy was selected. The structure with the fewest number of violations was selected. A minimized average structure was calculated. #jOkOlOmOnOoOpOqOrOsOU A complete description of each NMR sample. Include the concentration and concentration units for each component (include buffers, etc.). For each component describe the isotopic composition, including the % labeling level, if known. For example: 1. Uniform (random) labeling with 15N: U-15N 2. Uniform (random) labeling with 13C, 15N at known labeling levels: U-95% 13C;U-98% 15N 3. Residue selective labeling: U-95% 15N-Thymine 4. Site specific labeling: 95% 13C-Ala18, 5. Natural abundance labeling in an otherwise uniformly labeled biomolecule is designated by NA: U-13C; NA-K,H _fotextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*00 nors!_rcsb_nmr_sample_details.contents cif_rcsb.dic1.1K 2mM Ribonuclease U-15N,13C; 50mM phosphate buffer NA; 90% H2O, 10% D2O u#uOvOwOxOyOzO{O|O}O~O) The name (number) of the sample. orscodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*radyes$_rcsb_nmr_sample_details.solution_id cif_rcsb.dic1.1o123e???j#€OO‚OƒO„O…O†O‡OˆO‰O, The solvent system used for this sample.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noot'_rcsb_nmr_sample_details.solvent_systemd cif_rcsb.dic1.1 90% H2O, 10% D2O #‹OŒOOŽOOO‘O’O“O”OF The name of the authors of the software used in this procedure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_nmr_software.authors cif_rcsb.dic1.1eBrungerGuentertc?? #–O—O˜O™OšO›OœOOžOŸO The purpose of the software.?flinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oyes!_rcsb_nmr_software.classification cif_rcsb.dic1.1  collectionprocessingdata analysisstructure solutionrefinementiterative matrix relaxation??????or#¡O¢O£O¤O¥O¦O§O¨O©OªO. The name of the software used for the task.iolinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iyes_rcsb_nmr_software.nameo cif_rcsb.dic1.1s ANSIGAURELIAAZARACHARMMCORMADIANADYANADSPACEDISGEODGIIDISMANDINOSAURDISCOVERFELIXFT_NMRGROMOSIRMAMARDIGRASNMRPipeSAUXNMRVNMRX-PLORXWINNMR????????????????????????#¬O­O®O¯O°O±O²O³O´OµO2 An ordinal index for this categoryerintnumb [+-]?[0-9]+yes_rcsb_nmr_software.ordinal cif_rcsb.dic1.112??#·O¸O¹OºO»O¼O½O¾O¿OÀO The version of the software.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*snoe__rcsb_nmr_software.version_W cif_rcsb.dic1.1b940501.32.1??#ÂOÃOÄOÅOÆOÇOÈOÉOÊOËO: Select the field strength for protons in MHz.orfloatnstnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?#no9*%_rcsb_nmr_spectrometer.field_strengthons cif_rcsb.dic1.1W 3604005006007508008509009501000 ??????????ra#ÍOÎOÏOÐOÑOÒOÓOÔOÕOÖO3 The name of the manufacturer of the spectrometer. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noit#_rcsb_nmr_spectrometer.manufacturer cif_rcsb.dic1.1 VarianBrukerJEOLGE-9????#ØOÙOÚOÛOÜOÝOÞOßOàOáO* The model of the NMR spectrometer. 3linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anoin_rcsb_nmr_spectrometer.model cif_rcsb.dic1.1  AVANCEWHWMAMAMXDMXDRXMSLOMEGAOMEGA PSGGXGSXAALECEXLAECPVXRSUNITYUNITYPLUSINOVAby??????????????????????-]#ãOäOåOæOçOèOéOêOëOìO- Assign a numerical ID to each instrument.Ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes&_rcsb_nmr_spectrometer.spectrometer_id m cif_rcsb.dic1.1u123t???#îOïOðOñOòOóOôOõOöO÷O` Select the instrument manufacturer(s) and the model(s) of the NMR(s) used for this work. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_nmr_spectrometer.type cif_rcsb.dic1.1I    Bruker WHBruker WMBruker AMBruker AMXBruker DMXBruker DRXBruker MSLBruker AVANCEGE OmegaGE Omega PSGJEOL GXJEOL GSXJEOL AJEOL ALJEOL ECJEOL EXJEOL LAJEOL ECPVarian VXRSVarian UNITYVarian UNITYplusVarian INOVAother???????????????????????#ùOúOûOüOýOþOÿOPPP( Pointer to _atom_site.label_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tatyes_ndb_nonpoly_scheme.asym_idi cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_asym_id1A2B3???pdbx_nonpoly_schemeh1ng  atom_sitehoi_atom_site.label_asym_id#PPPPP P P P P PPPPPPP" _atom_site.auth_comp_id\{codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*selnote_ndb_nonpoly_scheme.auth_mon_id cif_rcsb.dic1.1 #PPPPPPPP _atom_site.auth_seq_idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_ndb_nonpoly_scheme.auth_num cif_rcsb.dic1.1#PP P!P"P#P$P%P* Pointer to _atom_site.label_entity_id.thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*xamnoif_ndb_nonpoly_scheme.entity_id 2. cif_rcsb.dic1.1 _atom_site.label_entity_idlspdbx_nonpoly_schemes1cti atom_site% 1_atom_site.label_entity_idng#'P(P)P*P+P,P-P.P/P0P1P2P3P) Pointer to _atom_site.label_comp_id.~!@ucode0-9uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosb_ndb_nonpoly_scheme.mon_idon cif_rcsb.dic1.1amm_atom_site_label D_atom_site.label_comp_idpdbx_nonpoly_scheme1O atom_site_atom_site.label_comp_id#5P6P7P8P9P:P;PP?P@PAPBP! NDB/RCSB residue number._nmcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_ndb_nonpoly_scheme.ndb_num cif_rcsb.dic1.1#DPEPFPGPHPIPJPKP PDB insertion code.n\tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_sanols _ndb_nonpoly_scheme.pdb_ins_code cif_rcsb.dic1.1 #MPNPOPPPQPRPSPTP PDB residue name. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_ndb_nonpoly_scheme.pdb_mon_id*A cif_rcsb.dic1.1#VPWPXPYPZP[P\P]P PDB residue number.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nopu_ndb_nonpoly_scheme.pdb_nume cif_rcsb.dic1.1;#_P`PaPbPcPdPePfP PDB strand/chain id. icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no??_ndb_nonpoly_scheme.pdb_id cif_rcsb.dic1.1#hPiPjPkPlPmPnPoP] _pdbx_phasing_MAD_set.R_cullis records R_cullis for MAD phasing._sofloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MAD_set.R_cullisIA cif_rcsb.dic1.1E#qPrPsPtPuPvPwPxPz _pdbx_phasing_MAD_set.R_cullis_acentric records R_cullis using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no o'_pdbx_phasing_MAD_set.R_cullis_acentric cif_rcsb.dic1.1#zP{P|P}P~PP€PPx _pdbx_phasing_MAD_set.R_cullis_centric records R_cullis using centric data for MAD phasing.floattwanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_MAD_set.R_cullis_centricsb cif_rcsb.dic1.15#ƒP„P…P†P‡PˆP‰PŠP[ _pdbx_phasing_MAD_set.R_kraut records R_kraut for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MAD_set.R_krautons cif_rcsb.dic1.1W#ŒPPŽPPP‘P’P“Px _pdbx_phasing_MAD_set.r_kraut_acentric records r_kraut using acentric data for MAD phasing.floatThenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no\{&_pdbx_phasing_MAD_set.R_kraut_acentric cif_rcsb.dic1.1u#•P–P—P˜P™PšP›PœPv _pdbx_phasing_MAD_set.R_kraut_centric records r_kraut using centric data for MAD phasing.hefloatetenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoin%_pdbx_phasing_MAD_set.R_kraut_centricif_ cif_rcsb.dic1.1#žPŸP P¡P¢P£P¤P¥Pq _pdbx_phasing_MAD_set.d_res_high records the highest resolution for the phasing set.???floatOnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _pdbx_phasing_MAD_set.d_res_high cif_rcsb.dic1.1o#§P¨P©PªP«P¬P­P®Pn _pdbx_phasing_MAD_set.d_res_low records the lowerest resolution for phasing set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MAD_set.d_res_lows cif_rcsb.dic1.1)#°P±P²P³P´PµP¶P·Pc _pdbx_phasing_MAD_set.fom records the figure of merit for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Vnoga_pdbx_phasing_MAD_set.fomJEO cif_rcsb.dic1.1C#¹PºP»P¼P½P¾P¿PÀP _pdbx_phasing_MAD_set.fom_acentric records the figure of merit using acentric data for MAD phasing.PfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_MAD_set.fom_acentric-] cif_rcsb.dic1.1n#ÂPÃPÄPÅPÆPÇPÈPÉP _pdbx_phasing_MAD_set.fom_centric records the figure of merit using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!_pdbx_phasing_MAD_set.fom_centric cif_rcsb.dic1.1_#ËPÌPÍPÎPÏPÐPÑPÒP] _pdbx_phasing_MAD_set.id records phase set name for MAD phasing.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_phasing_MAD_set.id cif_rcsb.dic1.1#ÔPÕPÖP×PØPÙPÚPÛP_ _pdbx_phasing_MAD_set.loc records lack of closure for MAD phasing.ifloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noly_pdbx_phasing_MAD_set.loccsb cif_rcsb.dic1.1i#ÝPÞPßPàPáPâPãPäP| _pdbx_phasing_MAD_set.loc_acentric records lack of closure using acentric data for MAD phasing.float_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no-]"_pdbx_phasing_MAD_set.loc_acentrice. cif_rcsb.dic1.1#æPçPèPéPêPëPìPíPz _pdbx_phasing_MAD_set.loc_centric records lack of closure using centric data for MAD phasing.floatPnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no<>!_pdbx_phasing_MAD_set.loc_centrices cif_rcsb.dic1.1_#ïPðPñPòPóPôPõPöPz _pdbx_phasing_MAD_set.number_of_sites records the number of site refined for the phasing set.A-int]numb [+-]?[0-9]+nnoe.%_pdbx_phasing_MAD_set.number_of_sites cif_rcsb.dic1.1#øPùPúPûPüPýPþPÿP_ _pdbx_phasing_MAD_set.power records phasing power for MAD phasing.yfloaton_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MAD_set.power cif_rcsb.dic1.1#QQQQQQQQ{ _pdbx_phasing_MAD_set.power_acentric records phasing powe using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino$_pdbx_phasing_MAD_set.power_acentric cif_rcsb.dic1.1# Q Q Q QQQQQy _pdbx_phasing_MAD_set.power_centric records phasing powe using centric data for MAD phasing.recfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no]+#_pdbx_phasing_MAD_set.power_centric cif_rcsb.dic1.1e#QQQQQQQQr _pdbx_phasing_MAD_set.reflns records the number of reflections used for MAD phasing. int numb [+-]?[0-9]+hno_pdbx_phasing_MAD_set.reflns cif_rcsb.dic1.1[#QQQQ Q!Q"Q#Q _pdbx_phasing_MAD_set.reflns_acentric records the number of acentric reflections for MAD phasing. intpnumb [+-]?[0-9]+nnods%_pdbx_phasing_MAD_set.reflns_acentricor  cif_rcsb.dic1.1#%Q&Q'Q(Q)Q*Q+Q,Q} _pdbx_phasing_MAD_set.reflns_centric records the number of centric reflections for MAD phasing.intnumb [+-]?[0-9]+no $_pdbx_phasing_MAD_set.reflns_centric cif_rcsb.dic1.1p#.Q/Q0Q1Q2Q3Q4Q5Qc _pdbx_phasing_MAD_set_shell.R_cullis records R_cullis for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nox_$_pdbx_phasing_MAD_set_shell.R_cullis cif_rcsb.dic1.1r#7Q8Q9Q:Q;QQ€ _pdbx_phasing_MAD_set_shell.R_cullis_acentric records R_cullis using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noas-_pdbx_phasing_MAD_set_shell.R_cullis_acentric  cif_rcsb.dic1.1h#@QAQBQCQDQEQFQGQ~ _pdbx_phasing_MAD_set_shell.R_cullis_centric records R_cullis using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nore,_pdbx_phasing_MAD_set_shell.R_cullis_centric cif_rcsb.dic1.1#IQJQKQLQMQNQOQPQa _pdbx_phasing_MAD_set_shell.R_kraut records R_kraut for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snot.#_pdbx_phasing_MAD_set_shell.R_kraut  cif_rcsb.dic1.1#RQSQTQUQVQWQXQYQ~ _pdbx_phasing_MAD_set_shell.R_kraut_acentric records R_kraut using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onogu,_pdbx_phasing_MAD_set_shell.R_kraut_acentric cif_rcsb.dic1.1(#[Q\Q]Q^Q_Q`QaQbQ| _pdbx_phasing_MAD_set_shell.R_kraut_centric records R_kraut using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nosi+_pdbx_phasing_MAD_set_shell.R_kraut_centric cif_rcsb.dic1.1[#dQeQfQgQhQiQjQkQw _pdbx_phasing_MAD_set_shell.d_res_high records the highest resolution for the phasing set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yes &_pdbx_phasing_MAD_set_shell.d_res_highoa cif_rcsb.dic1.19#mQnQoQpQqQrQsQtQt _pdbx_phasing_MAD_set_shell.d_res_low records the lowerest resolution for phasing set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yesD%_pdbx_phasing_MAD_set_shell.d_res_low][_ cif_rcsb.dic1.1*#vQwQxQyQzQ{Q|Q}Qi _pdbx_phasing_MAD_set_shell.fom records the figure of merit for MAD phasing.hasfloatoc numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no-9_pdbx_phasing_MAD_set_shell.fom) cif_rcsb.dic1.1y#Q€QQ‚QƒQ„Q…Q†Q‡ _pdbx_phasing_MAD_set_shell.fom_acentric records the figure of merit using acentric data for MAD phasing.ofloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[(_pdbx_phasing_MAD_set_shell.fom_acentric cif_rcsb.dic1.1A#ˆQ‰QŠQ‹QŒQQŽQQ… _pdbx_phasing_MAD_set_shell.fom_centric records the figure of merit using centric data for MAD phasing. floatricnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[0'_pdbx_phasing_MAD_set_shell.fom_centric cif_rcsb.dic1.1i#‘Q’Q“Q”Q•Q–Q—Q˜Qc _pdbx_phasing_MAD_set_shell.id records phase set name for MAD phasing. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_phasing_MAD_set_shell.iddb cif_rcsb.dic1.1e#šQ›QœQQžQŸQ Q¡Qe _pdbx_phasing_MAD_set_shell.loc records lack of closure for MAD phasing. floatr MnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[e_pdbx_phasing_MAD_set_shell.locb cif_rcsb.dic1.1#£Q¤Q¥Q¦Q§Q¨Q©QªQ‚ _pdbx_phasing_MAD_set_shell.loc_acentric records lack of closure using acentric data for MAD phasing. ffloatg.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9](_pdbx_phasing_MAD_set_shell.loc_acentric cif_rcsb.dic1.1c#¬Q­Q®Q¯Q°Q±Q²Q³Q€ _pdbx_phasing_MAD_set_shell.loc_centric records lack of closure using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no'_pdbx_phasing_MAD_set_shell.loc_centrict cif_rcsb.dic1.1#µQ¶Q·Q¸Q¹QºQ»Q¼Qe _pdbx_phasing_MAD_set_shell.power records phasing power for MAD phasing. fofloat. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno!_pdbx_phasing_MAD_set_shell.powerQ cif_rcsb.dic1.1#¾Q¿QÀQÁQÂQÃQÄQÅQ‚ _pdbx_phasing_MAD_set_shell.power_acentric records phasing power using acentric data for MAD phasing.dsfloat_phnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no*_pdbx_phasing_MAD_set_shell.power_acentric cif_rcsb.dic1.1#ÇQÈQÉQÊQËQÌQÍQÎQ€ _pdbx_phasing_MAD_set_shell.power_centric records phasing power using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)_pdbx_phasing_MAD_set_shell.power_centric  cif_rcsb.dic1.1_#ÐQÑQÒQÓQÔQÕQÖQ×Qx _pdbx_phasing_MAD_set_shell.reflns records the number of reflections used for MAD phasing.intnumb [+-]?[0-9]+no"_pdbx_phasing_MAD_set_shell.reflns cif_rcsb.dic1.1#ÙQÚQÛQÜQÝQÞQßQàQ… _pdbx_phasing_MAD_set_shell.reflns_acentric records the number of acentric reflections for MAD phasing._cuintinumb [+-]?[0-9]+no+_pdbx_phasing_MAD_set_shell.reflns_acentric cif_rcsb.dic1.1#âQãQäQåQæQçQèQéQƒ _pdbx_phasing_MAD_set_shell.reflns_centric records the number of centric reflections for MAD phasing.[intnumb [+-]?[0-9]+Anol.*_pdbx_phasing_MAD_set_shell.reflns_centric cif_rcsb.dic1.1#ëQìQíQîQïQðQñQòQˆ _pdbx_phasing_MAD_set_site.Cartn_x records the X Cartesian coordinate of site obtained from MAD phasing.float([enumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno"_pdbx_phasing_MAD_set_site.Cartn_x cif_rcsb.dic1.1#ôQõQöQ÷QøQùQúQûQ¸ _pdbx_phasing_MAD_set_site.Cartn_x_esd records the estimated standard deviation X Cartesian coordinate of site obtained from MAD phasing.float_senumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_MAD_set_site.Cartn_x_esd cif_rcsb.dic1.1#ýQþQÿQRRRRRˆ _pdbx_phasing_MAD_set_site.Cartn_y records the Y Cartesian coordinate of site obtained from MAD phasing.floatll.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_MAD_set_site.Cartn_y cif_rcsb.dic1.1#RRR R R R R R¸ _pdbx_phasing_MAD_set_site.Cartn_y_esd records the estimated standard deviation Y Cartesian coordinate of site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_MAD_set_site.Cartn_y_esd  cif_rcsb.dic1.1l#RRRRRRRRˆ _pdbx_phasing_MAD_set_site.Cartn_z records the Z Cartesian coordinate of site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_MAD_set_site.Cartn_zas cif_rcsb.dic1.1h#RRRRRRRR¹ _pdbx_phasing_MAD_set_site.Cartn_z_esd records the estimated standard deviation Z Cartesian coordinate of site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnos &_pdbx_phasing_MAD_set_site.Cartn_z_esdri cif_rcsb.dic1.1#!R"R#R$R%R&R'R(R| _pdbx_phasing_MAD_set_site.atom_type_symbol records the name of site obtained from MAD phasing.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noas+_pdbx_phasing_MAD_set_site.atom_type_symbolf cif_rcsb.dic1.1t#*R+R,R-R.R/R0R1R¨ _pdbx_phasing_MAD_set_site.b_iso records isotropic temperature factor parameterthe for the site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno s _pdbx_phasing_MAD_set_site.b_iso cif_rcsb.dic1.1#3R4R5R6R7R8R9R:RÜ _pdbx_phasing_MAD_set_site.b_iso_esd records estimated standard deviation of isotropic temperature factor parameterthe for the site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no?0$_pdbx_phasing_MAD_set_site.b_iso_esd cif_rcsb.dic1.1#R?R@RARBRCR‰ _pdbx_phasing_MAD_set_site.fract_x records the X fractional coordinate of site obtained from MAD phasing.. ffloatg.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9]"_pdbx_phasing_MAD_set_site.fract_xen cif_rcsb.dic1.1#ERFRGRHRIRJRKRLR¹ _pdbx_phasing_MAD_set_site.fract_x_esd records the estimated standard deviation X fractional coordinate of site obtained from MAD phasing.[0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno&_pdbx_phasing_MAD_set_site.fract_x_esd cif_rcsb.dic1.1#NRORPRQRRRSRTRUR‰ _pdbx_phasing_MAD_set_site.fract_y records the Y fractional coordinate of site obtained from MAD phasing.][+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_MAD_set_site.fract_y cif_rcsb.dic1.1#WRXRYRZR[R\R]R^R¹ _pdbx_phasing_MAD_set_site.fract_y_esd records the estimated standard deviation Y fractional coordinate of site obtained from MAD phasing._shfloatntrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_MAD_set_site.fract_y_esd cif_rcsb.dic1.1#`RaRbRcRdReRfRgR‰ _pdbx_phasing_MAD_set_site.fract_z records the Z fractional coordinate of site obtained from MAD phasing.owefloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_MAD_set_site.fract_z cif_rcsb.dic1.1#iRjRkRlRmRnRoRpRº _pdbx_phasing_MAD_set_site.fract_z_esd records the estimated standard deviation Z fractional coordinate of site obtained from MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nons&_pdbx_phasing_MAD_set_site.fract_z_esd  cif_rcsb.dic1.1a#rRsRtRuRvRwRxRyRp _pdbx_phasing_MAD_set_site.id records the number of site obtained from MAD phasing.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*helyesn_pdbx_phasing_MAD_set_site.id  cif_rcsb.dic1.1p#{R|R}R~RR€RR‚R _pdbx_phasing_MAD_set_site.occupancy records the fraction of the atom type presented at this site.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noat$_pdbx_phasing_MAD_set_site.occupancy cif_rcsb.dic1.1(#„R…R†R‡RˆR‰RŠR‹Rµ _pdbx_phasing_MAD_set_site.occupancy_esd records estimated standard deviation of the fraction of the atom type presented at this site.AD_floatn_xnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noat(_pdbx_phasing_MAD_set_site.occupancy_esd cif_rcsb.dic1.19#RŽRRR‘R’R“R”R— The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given atom site. float _pnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoin(_pdbx_phasing_MAD_set_site.occupancy_iso cif_rcsb.dic1.1[#–R—R˜R™RšR›RœRR% record the phasing set.Rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no!_pdbx_phasing_MAD_set_site.set_idite cif_rcsb.dic1.1a#ŸR R¡R¢R£R¤R¥R¦R_ _pdbx_phasing_MAD_shell.R_cullis records R_cullis for MAD phasing.nfloate.CnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _pdbx_phasing_MAD_shell.R_cullis cif_rcsb.dic1.1#¨R©RªR«R¬R­R®R¯R| _pdbx_phasing_MAD_shell.R_cullis_acentric records R_cullis using acentric data for MAD phasing.float_phnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)_pdbx_phasing_MAD_shell.R_cullis_acentric cif_rcsb.dic1.1#±R²R³R´RµR¶R·R¸Rz _pdbx_phasing_MAD_shell.R_cullis_centric records R_cullis using centric data for MAD phasing.*[float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inof_(_pdbx_phasing_MAD_shell.R_cullis_centric cif_rcsb.dic1.1#ºR»R¼R½R¾R¿RÀRÁR] _pdbx_phasing_MAD_shell.R_kraut records R_kraut for MAD phasing.float)/\numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno_pdbx_phasing_MAD_shell.R_kraut cif_rcsb.dic1.1#ÃRÄRÅRÆRÇRÈRÉRÊRz _pdbx_phasing_MAD_shell.r_kraut_acentric records R_kraut using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no(_pdbx_phasing_MAD_shell.R_kraut_acentric cif_rcsb.dic1.1#ÌRÍRÎRÏRÐRÑRÒRÓRx _pdbx_phasing_MAD_shell.R_kraut_centric records R_kraut using centric data for MAD phasing.float fanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomb'_pdbx_phasing_MAD_shell.R_kraut_centric0 cif_rcsb.dic1.1#ÕRÖR×RØRÙRÚRÛRÜRl _pdbx_phasing_MAD_shell.d_res_high records the higher resolution for the shell.floatitenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Dyesf"_pdbx_phasing_MAD_shell.d_res_high-9 cif_rcsb.dic1.10#ÞRßRàRáRâRãRäRåRj _pdbx_phasing_MAD_shell.d_res_low records the lower resolution for the shell.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dyeso!_pdbx_phasing_MAD_shell.d_res_lowe o cif_rcsb.dic1.1g#çRèRéRêRëRìRíRîRe _pdbx_phasing_MAD_shell.fom records the figure of merit for MAD phasing.RfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nox__pdbx_phasing_MAD_shell.fomd cif_rcsb.dic1.1 #ðRñRòRóRôRõRöR÷Rƒ _pdbx_phasing_MAD_shell.fom_acentric records the figure of merit using acentric data for MAD phasing.floatRnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no $_pdbx_phasing_MAD_shell.fom_acentric cif_rcsb.dic1.1 #ùRúRûRüRýRþRÿRS _pdbx_phasing_MAD_shell.fom_centric records the figure of merit using centric data for MAD phasing.if_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#_pdbx_phasing_MAD_shell.fom_centric cif_rcsb.dic1.1_#SSSSSSS Sa _pdbx_phasing_MAD_shell.loc records lack of closure for MAD phasing._phfloat_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MAD_shell.loc cif_rcsb.dic1.1# S S SSSSSS~ _pdbx_phasing_MAD_shell.loc_acentric records lack of closure using acentric data for MAD phasing.[0float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosb$_pdbx_phasing_MAD_shell.loc_acentric cif_rcsb.dic1.1#SSSSSSSS| _pdbx_phasing_MAD_shell.loc_centric records lack of closure using centric data for MAD phasing.floatesnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#_pdbx_phasing_MAD_shell.loc_centric cif_rcsb.dic1.1#SSS S!S"S#S$S_ _pdbx_phasing_MAD_shell.loc records phasing power for MAD phasing.+float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no_pdbx_phasing_MAD_shell.power cif_rcsb.dic1.1#&S'S(S)S*S+S,S-S} _pdbx_phasing_MAD_shell.power_acentric records phasing powe using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_MAD_shell.power_acentric cif_rcsb.dic1.1#/S0S1S2S3S4S5S6S{ _pdbx_phasing_MAD_shell.power_centric records phasing powe using centric data for MAD phasing. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[%_pdbx_phasing_MAD_shell.power_centric_se cif_rcsb.dic1.1_#8S9S:S;SS?St _pdbx_phasing_MAD_shell.reflns records the number of reflections used for MAD phasing.int*numb [+-]?[0-9]+bnoMA_pdbx_phasing_MAD_shell.reflnsic cif_rcsb.dic1.1#ASBSCSDSESFSGSHS _pdbx_phasing_MAD_shell.reflns_acentric records the number of acentric reflections for MAD phasing.[0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosb'_pdbx_phasing_MAD_shell.reflns_acentric cif_rcsb.dic1.1#JSKSLSMSNSOSPSQS _pdbx_phasing_MAD_shell.reflns_centric records the number of centric reflections for MAD phasing.+int+numb [+-]?[0-9]+no&_pdbx_phasing_MAD_shell.reflns_centric cif_rcsb.dic1.1#SSTSUSVSWSXSYSZS€ The value of _pdbx_phasing_MR.R_factor identifies the R factor (defined as uasual) after rotation and translation. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MR.R_factorcen cif_rcsb.dic1.1#\S]S^S_S`SaSbScSí The value of _pdbx_phasing_MR.R_rigid_body identifies the R factor for rigid body refinement after rotation and translation.(In general, rigid body refinement has to be carried out after molecular replacement. _MAfloatutnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MR.R_rigid_body cif_rcsb.dic1.1#eSfSgShSiSjSkSlSÁ The value of _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc identifies the correlation between the observed and the calculated structure factor after rotation and translation. RfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no+_pdbx_phasing_MR.correlation_coeff_Fo_to_Fc_ cif_rcsb.dic1.1_#nSoSpSqSrSsStSuSà The value of _pdbx_phasing_MR.correlation_coeff_Io_to_Ic identifies the correlation between the observed and the calculated intensity (~|F|^2) after rotation and translation. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnohe+_pdbx_phasing_MR.correlation_coeff_Io_to_Ic cif_rcsb.dic1.1#wSxSySzS{S|S}S~S{ The value of _pdbx_phasing_MR.d_res_high_rotation identifies the highest resolution used for rotation search.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?uno $_pdbx_phasing_MR.d_res_high_rotation cif_rcsb.dic1.1|#€SS‚SƒS„S…S†S‡S The value of _pdbx_phasing_MR.d_res_high_translation identifies the highest resolution used for translation search.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano'_pdbx_phasing_MR.d_res_high_translation| cif_rcsb.dic1.1)#‰SŠS‹SŒSSŽSSSy The value of _pdbx_phasing_MR.d_res_low_rotation identifies the lowest resolution used for rotation search.hasfloat.fonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino#_pdbx_phasing_MR.d_res_low_rotation| cif_rcsb.dic1.1)#’S“S”S•S–S—S˜S™S The value of _pdbx_phasing_MR.d_res_low_translation identifies the lowest resolution used for translation search._floathelnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano&_pdbx_phasing_MR.d_res_low_translation?| cif_rcsb.dic1.1)#›SœSSžSŸS S¡S¢SG The value of _pdbx_phasing_MR.entry_id identifies the data block.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.loyesa_pdbx_phasing_MR.entry_idMAD cif_rcsb.dic1.1#¤S¥S¦S§S¨S©SªS«S¾ The value of _pdbx_phasing_MR.method_rotation identifies the method used for rotation search. For example, the rotation method may be realspace, fastdirect, or direct. .g_linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnoph _pdbx_phasing_MR.method_rotation cif_rcsb.dic1.10#­S®S¯S°S±S²S³S´S. The value of _pdbx_phasing_MR.method_translation identifies the method used for translation search. For example in CNS, the translation method may be "general" or "phased" with PC refinement target using "fastf2f2" "e2e2" "e1e1" "f2f2" "f1f1" "residual" "vector". .?|linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hnosh#_pdbx_phasing_MR.method_translation cif_rcsb.dic1.1#¶S·S¸S¹SºS»S¼S½SR The value of _pdbx_phasing_MR.model_details records the details of model used. For example, the original model can be truncated by deleting side chains, doubtful parts, using the monomer if the original model was an oligomer. The search model may be one domain of a large molecule. What is the pdb IDs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* _pnog__pdbx_phasing_MR.model_detailsng cif_rcsb.dic1.1t#¿SÀSÁSÂSÃSÄSÅSÆSÇ The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onog _phasing_set.idnpdbx_phasing_MRp1 phasing_set_phasing_set.id[#ÈSÉSÊSËSÌSÍSÎSÏSÐSÑS° The value of _pdbx_phasing_MR.packing identifies the packing of search model in the unit cell. Too many crystallographic contacts may indicate a bad search.floatlnsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_MR.packing cif_rcsb.dic1.1l#ÓSÔSÕSÖS×SØSÙSÚS€ The value of _pdbx_phasing_MR.reflns_percent_rotation identifies the completness of data used for rotation search.floatectnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[0(_pdbx_phasing_MR.reflns_percent_rotation cif_rcsb.dic1.1a#ÜSÝSÞSßSàSáSâSãS† The value of _pdbx_phasing_MR.reflns_percent_translation identifies the completness of data used for translation search.trfloats fnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnosh+_pdbx_phasing_MR.reflns_percent_translation cif_rcsb.dic1.1#åSæSçSèSéSêSëSìSˆ The value of _pdbx_phasing_MR.sigma_F_rotation identifies the sigma cut off of structure factor used for rotation search. float[0-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno!_pdbx_phasing_MR.sigma_F_rotationS cif_rcsb.dic1.1#îSïSðSñSòSóSôSõSŽ The value of _pdbx_phasing_MR.sigma_F_translation identifies the sigma cut off of structure factor used for translation search. arfloatr mnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no]+$_pdbx_phasing_MR.sigma_F_translation cif_rcsb.dic1.1r#÷SøSùSúSûSüSýSþS The value of _pdbx_phasing_MR.sigma_I_rotation identifies the sigma cut off of intensity used for rotation search. corfloateennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no!_pdbx_phasing_MR.sigma_I_rotation]?| cif_rcsb.dic1.1)#TTTTTTTT‡ The value of _pdbx_phasing_MR.sigma_I_translation identifies the sigma cut off of intensity used for translation search. _floatMR.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoed$_pdbx_phasing_MR.sigma_I_translation cif_rcsb.dic1.1# T T T T TTTTs The value of _pdbx_phasing_dm.delta_phi_final identifies phase difference after density modificationfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no_r _pdbx_phasing_dm.delta_phi_final cif_rcsb.dic1.1r#TTTTTTTTv The value of _pdbx_phasing_dm.delta_phi_initial identifies phase difference before density modificationfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anore"_pdbx_phasing_dm.delta_phi_initialhi cif_rcsb.dic1.1l#TTTTT T!T"TG The value of _pdbx_phasing_dm.entry_id identifies the data block.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_phasing_dm.entry_id cif_rcsb.dic1.1 #$T%T&T'T(T)T*T+T_ The value of _pdbx_phasing_dm.fom identifies the figure of merit for all the dataRfloattatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_dm.fom cif_rcsb.dic1.1#-T.T/T0T1T2T3T4Tj The value of _pdbx_phasing_dm.fom_acentric identifies the figure of merit for acentric data?afloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_dm.fom_acentricS cif_rcsb.dic1.1#6T7T8T9T:T;T/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_pdbx_phasing_dm.mask_type cif_rcsb.dic1.1#HTITJTKTLTMTNTOTf The value of _pdbx_phasing_dm.method identifies the method used for density modification" linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*fno"r_pdbx_phasing_dm.method| cif_rcsb.dic1.1#QTRTSTTTUTVTWTXTm The value of _pdbx_phasing_dm.reflns identifies the number of centric and acentric reflections.intnumb [+-]?[0-9]+_nong_pdbx_phasing_dm.reflnse cif_rcsb.dic1.1 #ZT[T\T]T^T_T`TaTj The value of _pdbx_phasing_dm.reflns_acentric identifies the number of acentric reflections.intnumb [+-]?[0-9]+@noa- _pdbx_phasing_dm.reflns_acentric cif_rcsb.dic1.1#cTdTeTfTgThTiTjTh The value of _pdbx_phasing_dm.reflns_centric identifies the number of centric reflections.int.numb [+-]?[0-9]+ noer_pdbx_phasing_dm.reflns_centric  cif_rcsb.dic1.1#lTmTnToTpTqTrTsTY The value of _pdbx_phasing_dm_shell.d_res_high identifies high resolution floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyes_!_pdbx_phasing_dm_shell.d_res_highcki cif_rcsb.dic1.1e#uTvTwTxTyTzT{T|TW The value of _pdbx_phasing_dm_shell.d_res_low identifies low resolution _floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes _pdbx_phasing_dm_shell.d_res_low cif_rcsb.dic1.1 #~TT€TT‚TƒT„T…T‘ The value of _pdbx_phasing_dm_shell.delta_phi_final identifies phase difference after density modification with resolution shells.floatSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_pdbx_phasing_dm_shell.delta_phi_final  cif_rcsb.dic1.1.#‡TˆT‰TŠT‹TŒTTŽT” The value of _pdbx_phasing_dm_shell.delta_phi_initial identifies phase difference before density modification with resolution shells.floatSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no(_pdbx_phasing_dm_shell.delta_phi_initial cif_rcsb.dic1.1_#T‘T’T“T”T•T–T—T} The value of _pdbx_phasing_dm_shell.fom identifies the figure of merit for all the data with resolution shells.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pdbx_phasing_dm_shell.fom cif_rcsb.dic1.1a#™TšT›TœTTžTŸT T‡ The value of _pdbx_phasing_dm_shell.fom_acentric identifies the figure of merit for acentric data with resolution shells_floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#_pdbx_phasing_dm_shell.fom_acentric cif_rcsb.dic1.1_#¢T£T¤T¥T¦T§T¨T©T† The value of _pdbx_phasing_dm_shell.fom_centric identifies the figure of merit for centric data with resolution shells.sbfloat.1)numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_pdbx_phasing_dm_shell.fom_centric cif_rcsb.dic1.1x#«T¬T­T®T¯T°T±T²TŠ The value of _pdbx_phasing_dm_shell.reflns identifies the number of centric and acentric reflections with resolution shells.icintnumb [+-]?[0-9]+no_pdbx_phasing_dm_shell.reflns cif_rcsb.dic1.1#´TµT¶T·T¸T¹TºT»T‡ The value of _pdbx_phasing_dm_shell.reflns_acentric identifies the number of acentric reflections with resolution shells.nintpnumb [+-]?[0-9]+no&_pdbx_phasing_dm_shell.reflns_acentric cif_rcsb.dic1.1#½T¾T¿TÀTÁTÂTÃTÄT… The value of _pdbx_phasing_dm_shell.reflns_centric identifies the number of centric reflections with resolution shells.-9]intnumb [+-]?[0-9]+lnoti%_pdbx_phasing_dm_shell.reflns_centric cif_rcsb.dic1.1#ÆTÇTÈTÉTÊTËTÌTÍTI The Hermann-Mauguin notation for this point symmetry group.)/\codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nof_I -> 532O -> 432T -> 23Cn -> n (e.g. C5 -> 5)Dn -> n22 (n even)Dn -> n2 (n odd)??????#ÏTÐTÑTÒTÓTÔTÕT4 The Schoenflies point symmetry symbol.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*if_yesIOTCDT?????T#×TØTÙTÚTÛTÜTÝT7 Rotational n-fold C and D point symmetry.intnumb [+-]?[0-9]+[no*[11[0.1[+#ßTàTáTâTãTäTåTM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*es yeso _entry.idor pdbx_point_symmetrya1entry?(( _entry.id]*[#çTèTéTêTëTìTíTîTïTðT( Pointer to _atom_site.label_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _ndb_poly_seq_scheme.id. cif_rcsb.dic1.1o&%_pdbx_struct_ref_seq_insertion.asym_id_pdbx_struct_ref_seq_deletion.asym_id;_struct_asym.idZ1A2B3o???npdbx_poly_seq_scheme2 struct_asym_struct_asym.id#òTóTôTõTöT÷TøTùTúTûTüTýTþTÿTUU" _atom_site.auth_comp_idfocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*,.;no`~ _ndb_poly_seq_scheme.auth_mon_id cif_rcsb.dic1.1#UUUUUU U U _atom_site.auth_seq_idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*of nod _ndb_poly_seq_scheme.auth_num cif_rcsb.dic1.1*_pdbx_struct_ref_seq_insertion.auth_seq_idf_# U UUUUUUUU Pointer to _entity.id.Thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ofyese_ndb_poly_seq_scheme.entity_id cif_rcsb.dic1.1_entity_poly_seq.entity_idicpdbx_poly_seq_scheme1Tentity_poly_seq_entity_poly_seq.entity_id#UUUUUUUUUU U!U"U& Pointer to _entity_poly_seq.heteroucodeuchar+-])[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ns_nonosb_ndb_poly_seq_scheme.hetero cif_rcsb.dic1.1_entity_poly_seq.heterononyesy-)sequence is not heterogeneous at this monomerabbreviation for "no"sequence is heterogeneous at this monomerabbreviation for "yes"pdbx_poly_seq_scheme1]*[entity_poly_seq)_entity_poly_seq.hetero_#$U%U&U'U(U)U*U+U,U-U.U/U0U1U2U3U( Pointer to _entity_poly_seq.mon_id.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*es_yesf_ndb_poly_seq_scheme.mon_id cif_rcsb.dic1.1(&_pdbx_struct_ref_seq_insertion.comp_id[e_entity_poly_seq.mon_idpdbx_poly_seq_scheme1entity_poly_seq_entity_poly_seq.mon_id#5U6U7U8U9U:U;UU?U@UAUBU NDB residue number.intenumb [+-]?[0-9]+rnood_ndb_poly_seq_scheme.ndb_num cif_rcsb.dic1.1#DUEUFUGUHUIUJUKU PDB insertion code.Tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no!_ndb_poly_seq_scheme.pdb_ins_code cif_rcsb.dic1.1a++%+_struct_ref_seq.pdbx_seq_align_beg_ins_code_struct_ref_seq.pdbx_seq_align_end_ins_code_struct_ref_seq_dif.pdbx_pdb_ins_code_pdbx_struct_ref_seq_insertion.PDB_ins_code]+#MUNUOUPUQURUSUTUUU PDB residue name.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_ndb_poly_seq_scheme.pdb_mon_idx cif_rcsb.dic1.1s#WUXUYUZU[U\U]U^U PDB residue number.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.1ano_ndb_poly_seq_scheme.pdb_num cif_rcsb.dic1.1''%_struct_ref_seq.pdbx_auth_seq_align_beg_struct_ref_seq.pdbx_auth_seq_align_end_struct_ref_seq_dif.pdbx_auth_seq_numn#`UaUbUcUdUeUfUgUhU PDB strand/chain id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_ndb_poly_seq_scheme.pdb_id cif_rcsb.dic1.1&+_struct_ref_seq.pdbx_strand_id_struct_ref_seq_dif.pdbx_pdb_strand_id_pdbx_struct_ref_seq_insertion.auth_asym_ide#jUkUlUmUnUoUpUqUrU# Pointer to _entity_poly_seq.num]intnumb [+-]?[0-9]+eyesr_ndb_poly_seq_scheme.seq_idx cif_rcsb.dic1.1%_pdbx_struct_ref_seq_insertion.seq_id_entity_poly_seq.numpdbx_poly_seq_scheme1entity_poly_seq__entity_poly_seq.num#tUuUvUwUxUyUzU{U|U}U~UU€UUO This data item is a pointer to _entity.id in the ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_rcsb_prerelease_seq.entity_id cif_rcsb.dic1.1_ _entity.idelpdbx_prerelease_seqe1berentitynt _entity.idth#ƒU„U…U†U‡UˆU‰UŠU‹UŒUUŽUUN Chemical sequence expressed as string of one-letter amino acid codes. A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no(_rcsb_prerelease_seq.seq_one_letter_code cif_rcsb.dic1.1H MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD#‘U’U“U”U•U–U—U˜U™UšUµ A pointer to _citation.id in category CITATION describing the the citation of the entry from from which the experimental data was obtained.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Tyes#œUUžUŸU U9 Additional details about this re-refinement.[0-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Tyes#¢U£U¤U¥U¦UO The identifier for entry where the experimental data was obtained.:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yess#¨U©UªU«U¬U— For entities represented as single molecules, the 3-letter-code corresponding to the chemical definition for the molecule.#ucode+-]uchares )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dicno1o0Z3CD9st??ns#®U¯U°U±U²U³U´U4 A description of the reference entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Tno#¶U·U¸U¹UºU= A description of special aspects of the entity._motextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#¼U½U¾U¿UÀUw The formula for the reference entity. Formulae are written according to the rules: 1. Only recognised element symbols may be used. 2. Each element symbol is followed by a 'count' number. A count of '1' may be omitted. 3. A space or parenthesis must separate each element symbol and its count, but in general parentheses are not used. 4. The order of elements depends on whether or not carbon is present. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*polnomeC18 H19 N7 O8 Sb?#ÂUÃUÄUÅUÆUÇUÈU4 Formula mass in daltons of the entity.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno1.01.0.1.0#ÊUËUÌUÍUÎUÏUÐUð The value of _pdbx_reference_entity.id must uniquely identify a record in the PDBX_REFERENCE_ENTITY list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*entyesq)+%)+((_pdbx_reference_entity_synonyms.entity_id_pdbx_reference_entity_components.entity_id_pdbx_reference_entity_poly.entity_id_pdbx_reference_entity_poly_seq.entity_id_pdbx_reference_entity_annotation.entity_id_pdbx_reference_entity_feature.entity_id_pdbx_reference_entity_src_nat.entity_idU#ÒUÓUÔUÕUÖU×U# A name of the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ndbnosc thiostrepton?if_#ÙUÚUÛUÜUÝUÞUßUG Defines how this entity is represented in PDB data files.ulineuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nopolymersingle molecule??du#áUâUãUäUåUæUçU- Defines the type of the entity.ulineucharU/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no peptide-likemacrolideres??#éUêUëUìUíUîUïU| This data item is a pointer to _pdbx_reference_entity.id in the PDB_REFERENCE_ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_reference_entity.id#ñUòUóUôUõUöU? The information source for the entity annotation.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pyesdAuthor providedUniProtPubChem???#øUùUúUûUüUýUþUo Text describing the experimentation or computational evidence for the annotation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*entnoeq-fluoresence measurements using flow cytometrykinase binding assayent??um#VVVVVVV< Text describing the annotation for this entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*a-zyesantigen bindingglucose transporter activity??ic#V V V V V VV/ Type of annoation for this entity.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cyes molecular functionbiochemical pathwaybiomedical functionother annotation????#VVVVVVVŸ The value of _pdbx_reference_entity_components.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*or yesY_pdbx_reference_entity.idor #VVVVVV5 The component name list for the entity.PEHtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*UyesCACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2#V V!V"V#V$V%V The value of _pdbx_reference_entity_synonyms.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_reference_entity.id#'V(V)V*V+V,V? The information source for the component feature.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesPDBCHEBIDRUGBANKPUBCHEM ????#.V/V0V1V2V3V4V5 The supporting evidence for this feature.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*itinont@Biological assayData obtained from PNAS August 17, 1999 vol. 96 no. 17 9586-9590??mo#6V7V8V9V:V;V/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesFUNCTIONENZYME INHIBITEDSTRUCTURE IMAGE URL.???#>V?V@VAVBVCVDV' The entity feature value.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s oyesy#FVGVHVIVJVŸ The value of _pdbx_reference_entity_components.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.ecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ly yese_pdbx_reference_entity.id #LVMVNVOVPVQVƒ A flag to indicate whether the polymer contains at least one monomer unit with non-standard chirality.hucodeemeucharn w)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*. Inos nonyesyex67 polymer contains no monomers with different chirality abbreviation for "no" polymer contains at least one monomer with different chirality abbreviation for "yes"ol#SVTVUVVVWVXVYVÁ A flag to indicate whether the polymer contains at least one monomer-to-monomer link different from that implied by _pdbx_reference_entity_poly.type.]?[ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Unononyesy#opolymer contains no different linksabbreviation for "no" polymer contains at least one different linkabbreviation for "yes"ITY#[V\V]V^V_V`VaV‚ A flag to indicate whether the polymer contains at least one monomer that is not considered standard.erucodeompuchar_id)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ncenolynonyesyc(tpolymer contains no nonstandard monomersabbreviation for "no" polymer contains at least one nonstandard monomerabbreviation for "yes"#cVdVeVfVgVhViV4 The number of monomers in the polymer.intnumb [+-]?[0-9]+no11.1#kVlVmVnVoVpVqV& The type of the polymer..;linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*uno peptide-like#sVtVuVvVwVxVyVŸ The value of _pdbx_reference_entity_components.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_pdbx_reference_entity.idU#{V|V}V~VV€V= This data item is the 3-letter-code of monomer.&<>codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y.iyes#‚VƒV„V…V†Vj This data item is the 3-letter-code of the parent of a non-standard monomer.\{codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iPrnoALATRP???#ˆV‰VŠV‹VŒVVŽVª The value of _pdbx_reference_entity_poly_seq.num must uniquely and sequentially identify a record in the PDBX_REFERENCE_ENTITY_POLY_SEQ list.-9intnumb [+-]?[0-9]+ yess11to.1nd#V‘V’V“V”V•V–V The value of _pdbx_reference_entity_synonyms.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.Za-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tivyes_pdbx_reference_entity.idV#˜V™VšV›VœVVU The scientific name of the organism from which the entity was isolated.A-Ztextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*biononc Mus musculus?#ŸV V¡V¢V£V¤V¥VL The strain of the organism from which the entity was isolated.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*TITno.h DH5aBMH 71-18??<>#§V¨V©VªV«V¬V­V The value of _pdbx_reference_entity_synonyms.entity_id is a reference _pdbx_reference_entity.id in the PDBX_REFERENCE_ENTITY category.harcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _pdbx_reference_entity.idGN #¯V°V±V²V³V´V, A synonym name for the entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pdbyes_ thiostrepton#¶V·V¸V¹VºV»V¼Vu R-value (all reflections, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoar$_ndb_refine.R_factor_all_4sig_cutoff cif_rcsb.dic1.10.174DBC#¾V¿VÀVÁVÂVÃVÄVÅVÆVÇVr R-value (all reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.arfloatn\tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anofr"_ndb_refine.R_factor_all_no_cutoff6- cif_rcsb.dic1.1#ÉVÊVËVÌVÍVÎVÏVÐVq R-value (working set, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no$_ndb_refine.R_factor_obs_4sig_cutoff cif_rcsb.dic1.10.169#ÒVÓVÔVÕVÖV×VØVÙVÚVÛVx R-value (working set reflections, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nofe"_ndb_refine.R_factor_obs_no_cutoff t cif_rcsb.dic1.1o#ÝVÞVßVàVáVâVãVäVM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ndiyesr_ndb_refine.entry_id cif_rcsb.dic1.1n _entry.idard pdbx_refine1entry _entry.id)/\#æVçVèVéVêVëVìVíVîVïVðVñVòV/ Free R-value error(no cutoff)cfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno l"_ndb_refine.free_R_error_no_cutoff  cif_rcsb.dic1.1 #ôVõVöV÷VøVùVúVûVl R free value (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data.floatleanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nore%_ndb_refine.free_R_factor_4sig_cutoff cif_rcsb.dic1.1>0.216%A-#ýVþVÿVWWWWWWWh Free R-value (no cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#_ndb_refine.free_R_factor_no_cutoff  cif_rcsb.dic1.1e#W W W W W WWWi Free R-value (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.no floatononumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nod "_ndb_refine.free_R_val_4sig_cutoffbb cif_rcsb.dic1.1#WWWWWWWWn Free R-value test set count (4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.float1numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no._ndb_refine.free_R_val_test_set_ct_4sig_cutoff  cif_rcsb.dic1.1e164#WWWWWW W!W"W#Ws Free R-value test set count (no cutoff) Placeholder for PDB mapping of SHELXL refinement data. floatf _numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yno ,_ndb_refine.free_R_val_test_set_ct_no_cutoff cif_rcsb.dic1.1`#%W&W'W(W)W*W+W,W| Free R-value test set size (in percent, 4 sigma cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no5_ndb_refine.free_R_val_test_set_size_perc_4sig_cutoff cif_rcsb.dic1.11.29#.W/W0W1W2W3W4W5W6W7W~ Free R-value test set size (in percent, no cutoff) Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no3_ndb_refine.free_R_val_test_set_size_perc_no_cutoffo cif_rcsb.dic1.1q#9W:W;WW?W@Wr Total number of reflections (4 sigma cutoff). Placeholder for PDB mapping of SHELXL refinement data.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enony)_ndb_refine.number_reflns_obs_4sig_cutoffce_ cif_rcsb.dic1.1E1263#BWCWDWEWFWGWHWIWJWKWt Total number of reflections (no cutoff). Placeholder for PDB mapping of SHELXL refinement data.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no'_ndb_refine.number_reflns_obs_no_cutoffA cif_rcsb.dic1.1#MWNWOWPWQWRWSWTWÆ This data item uniquely identifies a refinement within an entry. _pdbx_refine.pdbx_refine_id can be used to distinguish the results of joint refinements..hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_ndb_refine.pdbx_refine_id cif_rcsb.dic1.1_refine.pdbx_refine_id pdbx_refineh2f _refine_e_refine.pdbx_refine_idre#VWWWXWYWZW[W\W]W^W_W`WaWbW$ Auxilary file name.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_refine_aux_file.file_name cif_rcsb.dic1.1PARAM_NDBX_HIGH.DNAo#dWeWfWgWhWiWjWkWlWmW$ Auxilary file type.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_rcsb_refine_aux_file.file_typer cif_rcsb.dic1.1  PARAMETERr P PARAMETERTOPOLOGY??#oWpWqWrWsWtWuWvWwWxWyWzWÏ This data item uniquely identifies a refinement within an entry. _pdbx_refine_aux_file.pdbx_refine_id can be used to distinguish the results of joint refinements. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yese$_rcsb_refine_aux_file.pdbx_refine_id cif_rcsb.dic1.1[_refine.pdbx_refine_id[+pdbx_refine_aux_file1refrefinell_refine.pdbx_refine_idic#|W}W~WW€WW‚WƒW„W…W†W‡WˆW Serial number.ucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*LXLyes _rcsb_refine_aux_file.serial_no cif_rcsb.dic1.10#ŠW‹WŒWWŽWWW‘W¿ The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equivefloattofnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#“W”W•W–W—W¿ The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equivofloatry.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no-]#™WšW›WœWW¿ The average isotropic B factors for the group of atoms (e.g. residue or ligand, side chain, main chain). The B factors for each atom is given by _atom_site.B_iso_or_equivlfloatutonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[#ŸW W¡W¢W£W¯ A component of the identifier for the component. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ncodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+)[no*[mm_atom_site_auth_label+_atom_site.auth_asym_idpdbx_refine_componentg_c1 atom_site_atom_site.auth_asym_id#¥W¦W§W¨W©WªW«W¬W­W®W¯W¯ A component of the identifier for the component. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.[codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ctonof mm_atom_site_auth_labele_atom_site.auth_comp_idpdbx_refine_componentW1 atom_site_atom_site.auth_comp_id#±W²W³W´WµW¶W·W¸W¹WºW»W® A component of the identifier for the component. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_id pdbx_refine_componentt (1uto atom_siteer _atom_site.auth_seq_idne#½W¾W¿WÀWÁWÂWÃWÄWÅWÆWÇWŠ The index of connectivity is the product of the (2Fobs-Fcal) electron density values for the backbone atoms (N, CA and C) divided by the average value for the structure. Low values (less than 1.0) of this index indicate breaks in the backbone electron density which may be due to flexibility of the chain or incorrect tracing. connect = [(D(xi)...D(xi))^(1/N)] /_all Where: D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gno #ÉWÊWËWÌWÍWý Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 floatr onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nooa#ÏWÐWÑWÒWÓWý Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205"&<float?+=numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno1 #ÕWÖW×WØWÙWý Correlation coefficient of electron density for each residue or ligand, side chain, main chain The density correlation coefficient is calculated for each component from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of atoms of the component (backbone or side chain). is the mean of "calculated" densities of component atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#ÛWÜWÝWÞWßW The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205ndfloat manumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noto#áWâWãWäWåW The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205floatWnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#çWèWéWêWëW The index of density is the product of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 1.0) may be problematic for model fitting. index = [(D(xi)...D(xi))^(1/N)] /_all Where : D(xi) = (2*Fobs - Fcal) _all is the averaged value of density for the structure. The product is for N atoms of group. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 Tfloat isnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#íWîWïWðWñWQ The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group. floatD(xnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoge#óWôWõWöW÷WQ The density ratio is similar to the density index, but summation of the density for the group is used for calculation. The ratio of density is the summation of the (2Fobs-Fcal) electron density values for the group of atoms divided by the average value for the structure. Low values (less than 0.4) of this ratio may be problematic for the group. index = [Sum~i D(xi)]/_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group.bs>float_all Where: D(xi) = (2*Fobs - Fcal) _all is the average value of density for the structure. The summation is for all the atoms of group.iusfloatA. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nooa#ÿWXXXX¯ A component of the identifier for the component. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.lcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ficyescmm_atom_site_label _atom_site.label_alt_idFpdbx_refine_componenthe 1  atom_sitealc_atom_site.label_alt_ida#XXXX X X X X XXX° A component of the identifier for the component. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*---yes-mm_atom_site_label _atom_site.label_asym_idpdbx_refine_component(x)1c e atom_siteor _atom_site.label_asym_id#XXXXXXXXXXX° A component of the identifier for the component. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeJ. uchar (1)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label*[_atom_site.label_comp_idpdbx_refine_componentW1W atom_site_atom_site.label_comp_id#XXX X!X"X#X$X%X&X'X¯ A component of the identifier for the component. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. int numb [+-]?[0-9]+ yes=_atom_site.label_seq_idRpdbx_refine_componentRob1 me atom_siteden_atom_site.label_seq_id #)X*X+X,X-X.X/X0X1X2XÓ Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689efloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noom#4X5X6X7X8XÓ Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689nfloatex numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Dnohe#:X;XXÓ Real space R factor of electron density for each component, residue side chain, or main chain. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689vfloathannumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no #@XAXBXCXDX The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205ufloatluenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.noN)#FXGXHXIXJX The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205 floate snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoav#LXMXNXOXPX The tendency of the group of atoms (e.g. residue or ligand, side chain, main chain) to move away from its current position. Displacement of atoms from electron density is estimated from the difference (Fobs - Fcal) map. The displacement vector is the ratio of the gradient of difference density to the curvature. The amplitude of the displacement vector is an indicator of the positional error. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205tfloatitynumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no-F#RXSXTXUXVX The [1][1] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. floatsumnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[degrees_squared)_ccp4_refine_tls.L[1][1]_ccp4_refine_tls.L[1][1] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.L[1][1]_esdassociated_esdesd #XXYXZX[X\X]X^X_X`XaXbXcXK The estimated standard deviation of _pdbx_refine_tls.L[1][1]. floatatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoma0.0 degrees_squaredu_ccp4_refine_tls.L[1][1]_esd_ccp4_refine_tls.L[1][1]_esd cif_rcsb.diccif_ccp4.dic1.11.0of_pdbx_refine_tls.L[1][1]associated_value#eXfXgXhXiXjXkXlXmXnXoXpX The [1][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters.r float. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?AnoALdegrees_squarede_ccp4_refine_tls.L[1][2]_ccp4_refine_tls.L[1][2] cif_rcsb.diccif_ccp4.dic1.11.0to_pdbx_refine_tls.L[1][2]_esdassociated_esdesd#rXsXtXuXvXwXxXyXzX{X|X}XK The estimated standard deviation of _pdbx_refine_tls.L[1][2].efloator numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino 0.0Odegrees_squared_ccp4_refine_tls.L[1][2]_esd_ccp4_refine_tls.L[1][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0si_pdbx_refine_tls.L[1][2]associated_value#X€XX‚XƒX„X…X†X‡XˆX‰XŠX The [1][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters.thfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no-]degrees_squared_ccp4_refine_tls.L[1][3]_ccp4_refine_tls.L[1][3] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.L[1][3]_esdassociated_esdesd#ŒXXŽXXX‘X’X“X”X•X–X—XK The estimated standard deviation of _pdbx_refine_tls.L[1][3]._floatq_inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nos=0.0odegrees_squared_ccp4_refine_tls.L[1][3]_esd_ccp4_refine_tls.L[1][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.L[1][3]associated_value#™XšX›XœXXžXŸX X¡X¢X£X¤X The [2][2] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters.trfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno degrees_squared _ccp4_refine_tls.L[2][2]_ccp4_refine_tls.L[2][2] cif_rcsb.diccif_ccp4.dic1.11.0([_pdbx_refine_tls.L[2][2]_esdassociated_esdesd#¦X§X¨X©XªX«X¬X­X®X¯X°X±XK The estimated standard deviation of _pdbx_refine_tls.L[2][2].afloate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]noDo0.0]degrees_squared _ccp4_refine_tls.L[2][2]_esd_ccp4_refine_tls.L[2][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0al_pdbx_refine_tls.L[2][2]associated_value#³X´XµX¶X·X¸X¹XºX»X¼X½X¾X The [2][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. ffloatnennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnouadegrees_squaredu_ccp4_refine_tls.L[2][3]_ccp4_refine_tls.L[2][3] cif_rcsb.diccif_ccp4.dic1.11.0 _pdbx_refine_tls.L[2][3]_esdassociated_esdumesdo#ÀXÁXÂXÃXÄXÅXÆXÇXÈXÉXÊXËXK The estimated standard deviation of _pdbx_refine_tls.L[2][3].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0degrees_squared _ccp4_refine_tls.L[2][3]_esd_ccp4_refine_tls.L[2][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0 _pdbx_refine_tls.L[2][3]associated_value#ÍXÎXÏXÐXÑXÒXÓXÔXÕXÖX×XØX The [3][3] element of the libration tensor L. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters.mbfloat0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees_squared_ccp4_refine_tls.L[3][3]_ccp4_refine_tls.L[3][3] cif_rcsb.diccif_ccp4.dic1.11.0de_pdbx_refine_tls.L[3][3]_esdassociated_esdidesdi#ÚXÛXÜXÝXÞXßXàXáXâXãXäXåXK The estimated standard deviation of _pdbx_refine_tls.L[3][3].efloato tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoor0.0fdegrees_squaredl_ccp4_refine_tls.L[3][3]_esd_ccp4_refine_tls.L[3][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0([_pdbx_refine_tls.L[3][3]associated_value#çXèXéXêXëXìXíXîXïXðXñXòX3 The [1][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. floate cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno angstroms_degreesRic_ccp4_refine_tls.S[1][1]_ccp4_refine_tls.S[1][1] cif_rcsb.diccif_ccp4.dic1.11.0*[_pdbx_refine_tls.S[1][1]_esdassociated_esdesd#ôXõXöX÷XøXùXúXûXüXýXþXÿXK The estimated standard deviation of _pdbx_refine_tls.S[1][1].efloat conumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nooa0.0angstroms_degrees]?|_ccp4_refine_tls.S[1][1]_esd_ccp4_refine_tls.S[1][1]_esd cif_rcsb.diccif_ccp4.dic1.11.01]_pdbx_refine_tls.S[1][1]associated_value#YYYYYYYY Y Y Y Y[ The [1][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricefloatesdnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreangstroms_degreessso_ccp4_refine_tls.S[1][2]_ccp4_refine_tls.S[1][2] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[1][2]_esdassociated_esd esd #YYYYYYYYYYYYK The estimated standard deviation of _pdbx_refine_tls.S[1][2].-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno[10.0eangstroms_degrees_ccp4_refine_tls.S[1][2]_esd_ccp4_refine_tls.S[1][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[1][2]associated_value#YYYYY Y!Y"Y#Y$Y%Y&Y[ The [1][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricfloatXnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_degrees_ccp4_refine_tls.S[1][3]_ccp4_refine_tls.S[1][3] cif_rcsb.diccif_ccp4.dic1.11.0di_pdbx_refine_tls.S[1][3]_esdassociated_esddiesdp#(Y)Y*Y+Y,Y-Y.Y/Y0Y1Y2Y3YK The estimated standard deviation of _pdbx_refine_tls.S[1][3]._floatcp4numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0angstroms_degrees_ccp4_refine_tls.S[1][3]_esd_ccp4_refine_tls.S[1][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0Th_pdbx_refine_tls.S[1][3]associated_value#5Y6Y7Y8Y9Y:Y;YY?Y@Y[ The [2][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric floatlemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enothangstroms_degreesdin_ccp4_refine_tls.S[2][1]_ccp4_refine_tls.S[2][1] cif_rcsb.diccif_ccp4.dic1.11.0[0_pdbx_refine_tls.S[2][1]_esdassociated_esduaesd#BYCYDYEYFYGYHYIYJYKYLYMYK The estimated standard deviation of _pdbx_refine_tls.S[2][1].floatXnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no 0.0aangstroms_degrees _p_ccp4_refine_tls.S[2][1]_esd_ccp4_refine_tls.S[2][1]_esd cif_rcsb.diccif_ccp4.dic1.11.09]_pdbx_refine_tls.S[2][1]associated_value#OYPYQYRYSYTYUYVYWYXYYYZY3 The [2][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero. floatorrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no?|angstroms_degrees9]+_ccp4_refine_tls.S[2][2]_ccp4_refine_tls.S[2][2] cif_rcsb.diccif_ccp4.dic1.11.0[2_pdbx_refine_tls.S[2][2]_esdassociated_esd esdb#\Y]Y^Y_Y`YaYbYcYdYeYfYgYK The estimated standard deviation of _pdbx_refine_tls.S[2][2].hfloattannumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9no0-0.0+angstroms_degrees]?[_ccp4_refine_tls.S[2][2]_esd_ccp4_refine_tls.S[2][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0sd_pdbx_refine_tls.S[2][2]associated_value#iYjYkYlYmYnYoYpYqYrYsYtY[ The [2][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetric[floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]noangstroms_degrees_ccp4_refine_tls.S[2][3]_ccp4_refine_tls.S[2][3] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[2][3]_esdassociated_esdesd#vYwYxYyYzY{Y|Y}Y~YY€YYK The estimated standard deviation of _pdbx_refine_tls.S[2][3].]floatoornumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno3]0.0angstroms_degreesdic_ccp4_refine_tls.S[2][3]_esd_ccp4_refine_tls.S[2][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[2][3]associated_value#ƒY„Y…Y†Y‡YˆY‰YŠY‹YŒYYŽY[ The [3][1] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetriccfloatccpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no*[angstroms_degreesS[1_ccp4_refine_tls.S[3][1]_ccp4_refine_tls.S[3][1] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][1]_esdassociated_esdesd#Y‘Y’Y“Y”Y•Y–Y—Y˜Y™YšY›YK The estimated standard deviation of _pdbx_refine_tls.S[3][1].mfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoic0.0angstroms_degreesine_ccp4_refine_tls.S[3][1]_esd_ccp4_refine_tls.S[3][1]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][1]associated_value#YžYŸY Y¡Y¢Y£Y¤Y¥Y¦Y§Y¨Y[ The [3][2] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricofloatccpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_degreesS[1_ccp4_refine_tls.S[3][2]_ccp4_refine_tls.S[3][2] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][2]_esdassociated_esdesd#ªY«Y¬Y­Y®Y¯Y°Y±Y²Y³Y´YµYK The estimated standard deviation of _pdbx_refine_tls.S[3][2].mfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoic0.0angstroms_degreesine_ccp4_refine_tls.S[3][2]_esd_ccp4_refine_tls.S[3][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][2]associated_value#·Y¸Y¹YºY»Y¼Y½Y¾Y¿YÀYÁYÂY3 The [3][3] element of the screw-rotation tensor S. This should be given in the same coordinate frame as the corresponding anisotropic displacement parameters. The trace of S is indeterminate by crystallography, and should be set to zero.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nof_angstroms_degrees_ccp4_refine_tls.S[3][3]_ccp4_refine_tls.S[3][3] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][3]_esdassociated_esdesd#ÄYÅYÆYÇYÈYÉYÊYËYÌYÍYÎYÏYK The estimated standard deviation of _pdbx_refine_tls.S[3][3].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno3]0.0angstroms_degreesdic_ccp4_refine_tls.S[3][3]_esd_ccp4_refine_tls.S[3][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.S[3][3]associated_value#ÑYÒYÓYÔYÕYÖY×YØYÙYÚYÛYÜYÎ The [1][1] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.upfloatse numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+angstroms_squared_ccp4_refine_tls.T[1][1]_ccp4_refine_tls.T[1][1] cif_rcsb.diccif_ccp4.dic1.11.0sb_pdbx_refine_tls.T[1][1]_esdassociated_esdlsesdd#ÞYßYàYáYâYãYäYåYæYçYèYéYK The estimated standard deviation of _pdbx_refine_tls.T[1][1].vfloatbx_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+0.0+angstroms_squared_ccp4_refine_tls.T[1][1]_esd_ccp4_refine_tls.T[1][1]_esd cif_rcsb.diccif_ccp4.dic1.11.0sb_pdbx_refine_tls.T[1][1]associated_value#ëYìYíYîYïYðYñYòYóYôYõYöYÎ The [1][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.opfloatnt numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno angstroms_squared_ccp4_refine_tls.T[1][2]_ccp4_refine_tls.T[1][2] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.T[1][2]_esdassociated_esdcpesds#øYùYúYûYüYýYþYÿYZZZZK The estimated standard deviation of _pdbx_refine_tls.T[1][2].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inox_0.0Sangstroms_squared_ccp4_refine_tls.T[1][2]_esd_ccp4_refine_tls.T[1][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0om_pdbx_refine_tls.T[1][2]associated_value#ZZZZ Z Z Z Z ZZZZÎ The [1][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.hofloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnot angstroms_squared _ccp4_refine_tls.T[1][3]_ccp4_refine_tls.T[1][3] cif_rcsb.diccif_ccp4.dic1.11.0mu_pdbx_refine_tls.T[1][3]_esdassociated_esd-9esd-#ZZZZZZZZZZZZK The estimated standard deviation of _pdbx_refine_tls.T[1][3].sfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0angstroms_squared_ccp4_refine_tls.T[1][3]_esd_ccp4_refine_tls.T[1][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.T[1][3]associated_value#Z Z!Z"Z#Z$Z%Z&Z'Z(Z)Z*ZÎ The [2][2] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnootangstroms_squaredld _ccp4_refine_tls.T[2][2]_ccp4_refine_tls.T[2][2] cif_rcsb.diccif_ccp4.dic1.11.0ra_pdbx_refine_tls.T[2][2]_esdassociated_esdsuesdh#,Z-Z.Z/Z0Z1Z2Z3Z4Z5Z6Z7ZK The estimated standard deviation of _pdbx_refine_tls.T[2][2].1floatccpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0bangstroms_squared_ccp4_refine_tls.T[2][2]_esd_ccp4_refine_tls.T[2][2]_esd cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.T[2][2]associated_value#9Z:Z;ZZ?Z@ZAZBZCZDZÎ The [2][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.float_renumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared_ccp4_refine_tls.T[2][3]_ccp4_refine_tls.T[2][3] cif_rcsb.diccif_ccp4.dic1.11.0io_pdbx_refine_tls.T[2][3]_esdassociated_esd cesdr#FZGZHZIZJZKZLZMZNZOZPZQZK The estimated standard deviation of _pdbx_refine_tls.T[2][3].floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0mangstroms_squaredccp_ccp4_refine_tls.T[2][3]_esd_ccp4_refine_tls.T[2][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0ls_pdbx_refine_tls.T[2][3]associated_value#SZTZUZVZWZXZYZZZ[Z\Z]Z^ZÎ The [3][3] element of the translation tensor T. This should be given in the same coordinate frame and units as the corresponding anisotropic displacement parameters.gsfloatinenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnop4angstroms_squared_ccp4_refine_tls.T[3][3]_ccp4_refine_tls.T[3][3] cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.T[3][3]_esdassociated_esdesd#`ZaZbZcZdZeZfZgZhZiZjZkZK The estimated standard deviation of _pdbx_refine_tls.T[3][3]. floatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.0angstroms_squared]*[_ccp4_refine_tls.T[3][3]_esd_ccp4_refine_tls.T[3][3]_esd cif_rcsb.diccif_ccp4.dic1.11.0cp_pdbx_refine_tls.T[3][3]associated_value#mZnZoZpZqZrZsZtZuZvZwZxZm A description of the TLS group, such as a domain name or a chemical group name. estextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*umbno((_ccp4_refine_tls.details_ccp4_refine_tls.details cif_rcsb.diccif_ccp4.dic1.11.0icChain A catalytic domainChain A Tyr 56 side chain[3]??#zZ{Z|Z}Z~ZZ€ZZ‚ZƒZã The value of _pdbx_refine_tls.id must uniquely identify a record in the PDBX_REFINE_TLS list. Note that this item need not be a number; it can be any unique identifier.dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*teryes_ccp4_refine_tls.id_ccp4_refine_tls.id*[ cif_rcsb.diccif_ccp4.dic1.11.0]+$&_pdbx_refine_tls_group.refine_tls_id_pdbx_atom_site_aniso_tls.tls_group_id_atom_site.pdbx_tls_group_idp41A??#…Z†Z‡ZˆZ‰ZŠZ‹ZŒZZŽZZC The method by which the TLS parameters were obtained. ucode esucharard)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*loano_ccp4_refine_tls.method_ccp4_refine_tls.method]) cif_rcsb.diccif_ccp4.dic1.11.0gsrefinedfitted„´ TLS parameters refined directly against crystallographic residual TLS parameters fitted to previously refined anisotropic displacement parameters#‘Z’Z“Z”Z•Z–Z—Z˜Z™ZšZ¥ The x coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricfloatYnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no  angstromsima_ccp4_refine_tls.origin_x_ccp4_refine_tls.origin_xoa cif_rcsb.diccif_ccp4.dic1.11.0]+_pdbx_refine_tls.origin_y_pdbx_refine_tls.origin_z#œZZžZŸZ Z¡Z¢Z£Z¤Z¥Z¥ The y coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricloafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nogs angstroms_ccp4_refine_tls.origin_y_ccp4_refine_tls.origin_y cif_rcsb.diccif_ccp4.dic1.11.0_pdbx_refine_tls.origin_x_pdbx_refine_tls.origin_zd-#§Z¨Z©ZªZ«Z¬Z­Z®Z¯Z°Z¥ The z coordinate in angstroms of the origin to which the TLS parameters are referred, specified according to a set of orthogonal Cartesian axes related to the cell axes as given in _atom_sites.Cartn_transform_axes. If the origin is omitted, it is assumed to be the centre of reaction of the group, in which case S must be symmetricfloatZnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_ccp4_refine_tls.origin_z_ccp4_refine_tls.origin_zT. cif_rcsb.diccif_ccp4.dic1.11.0na_pdbx_refine_tls.origin_x_pdbx_refine_tls.origin_ypi#²Z³Z´ZµZ¶Z·Z¸Z¹ZºZ»ZÊ This data item uniquely identifies a refinement within an entry. _pdbx_refine_tls.pdbx_refine_id can be used to distinguish the results of joint refinements.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_ccp4_refine_tls.pdbx_refine_id cif_rcsb.dic1.1 _refine.pdbx_refine_idevpdbx_refine_tlst1].1refinecp_refine.pdbx_refine_id)[#½Z¾Z¿ZÀZÁZÂZÃZÄZÅZÆZÇZÈZÉZq A component of the identifier for the residue at which the TLS fragment range begins. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Zno''_ccp4_refine_tls_group.beg_auth_asym_id_ccp4_refine_tls_group.beg_auth_asym_id  cif_rcsb.diccif_ccp4.dic1.11.0hiO2B3??n #ËZÌZÍZÎZÏZÐZÑZÒZÓZÔZq A component of the identifier for the residue at which the TLS fragment range begins. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*if_no&&_ccp4_refine_tls_group.beg_auth_seq_id_ccp4_refine_tls_group.beg_auth_seq_id cif_rcsb.diccif_ccp4.dic1.11.015A??#ÖZ×ZØZÙZÚZÛZÜZÝZÞZßZÙ A component of the identifier for the residue at which the TLS fragment range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*T[2no((_ccp4_refine_tls_group.beg_label_asym_id_ccp4_refine_tls_group.beg_label_asym_id cif_rcsb.diccif_ccp4.dic1.11.0_struct_asym.id O2B3?? tpdbx_refine_tls_group sh3  struct_asymt_struct_asym.ide#áZâZãZäZåZæZçZèZéZêZëZìZíZîZïZq A component of the identifier for the residue at which the TLS fragment range begins. ccpintsnumb [+-]?[0-9]+cnoic''_ccp4_refine_tls_group.beg_label_seq_id_ccp4_refine_tls_group.beg_label_seq_idd cif_rcsb.diccif_ccp4.dic1.11.01303??#ñZòZóZôZõZöZ÷ZøZùZúZo A component of the identifier for the residue at which the TLS fragment range ends. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ccpnols''_ccp4_refine_tls_group.end_auth_asym_id_ccp4_refine_tls_group.end_auth_asym_idls cif_rcsb.diccif_ccp4.dic1.11.0O2B3??#üZýZþZÿZ[[[[[[n A component of the identifier for the residue at which the TLS fragment range ends.}'codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ilsnone&&_ccp4_refine_tls_group.end_auth_seq_id_ccp4_refine_tls_group.end_auth_seq_id cif_rcsb.diccif_ccp4.dic1.11.015A??#[[ [ [ [ [ [[[[Ø A component of the identifier for the residue at which the TLS fragment range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nocp((_ccp4_refine_tls_group.end_label_asym_id_ccp4_refine_tls_group.end_label_asym_id cif_rcsb.diccif_ccp4.dic1.11.0db_struct_asym.idlO2B3??grpdbx_refine_tls_group4 struct_asym_struct_asym.id#[[[[[[[[[[[[[[ [q A component of the identifier for the residue at which the TLS fragment range ends. ointnumb [+-]?[0-9]+fnoth''_ccp4_refine_tls_group.end_label_seq_id_ccp4_refine_tls_group.end_label_seq_id cif_rcsb.diccif_ccp4.dic1.11.0s 1303?? #"[#[$[%[&['[([)[*[+[ The value of _pdbx_refine_tls_group.id must uniquely identify a record in the REFINE_TLS_GROUP list for a particular refinement. Note that this item need not be a number; it can be any unique identifier.icodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*refyesi_ccp4_refine_tls_group.id_ccp4_refine_tls_group.id a cif_rcsb.diccif_ccp4.dic1.11.0n 1Art??es#-[.[/[0[1[2[3[4[5[6[Ð This data item uniquely identifies a refinement within an entry. _pdbx_refine_tls_group.pdbx_refine_id can be used to distinguish the results of joint refinements.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ino_r%_ccp4_refine_tls_group.pdbx_refine_idZ cif_rcsb.dic1.1_refine.pdbx_refine_idpdbx_refine_tls_group2refine_refine.pdbx_refine_id i#8[9[:[;[<[=[>[?[@[A[B[C[D[k This data item is a pointer to _pdbx_refine_tls.id in the REFINE_TLS category.fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*reayese$$_ccp4_refine_tls_group.refine_tls_id_ccp4_refine_tls_group.refine_tls_id cif_rcsb.diccif_ccp4.dic1.11.0?[_pdbx_refine_tls.idpdbx_refine_tls_group_re1oripdbx_refine_tlsr_pdbx_refine_tls.idb#F[G[H[I[J[K[L[M[N[O[P[Q[R[x A qualification of the subset of atoms in the specified range included in the TLS fragment.ucode anuchare o)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*areno s _ccp4_refine_tls_group.selection_ccp4_refine_tls_group.selection cif_rcsb.diccif_ccp4.dic1.11.0siallmncsdc =66 all atoms in specified range main chain atoms only side chain atoms only?((#T[U[V[W[X[Y[Z[[[\[][i A text description of subset of atoms included included in the TLS fragment.x_rtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Zno((_ccp4_refine_tls_group.selection_details_ccp4_refine_tls_group.selection_details cif_rcsb.diccif_ccp4.dic1.11.0n #_[`[a[b[c[d[e[f[p The crystal identifier. A reference to _exptl_crystal.id in category EXPTL_CRYSTAL.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dbxyest#h[i[j[k[l[o The diffraction data set identifier. A reference to _diffrn.id in category DIFFRN.rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odeyesr#n[o[p[q[r[1 An identifier for the twin domain. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#t[u[v[w[x[º The twin fraction or twin factor represents a quantitative parameter for the crystal twinning. The value 0 represents no twinning, < 0.5 partial twinning, = 0.5 for perfect twinning.rofloateq_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes#z[{[|[}[~[' The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data /^2 2.0 1.5 ^2/ 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html xfloatrounumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#€[[‚[ƒ[„[& The ideal statistics for twinned crystals. The values calculated with the acentric data are given below. Statistic Untwinned data Perfect twinned data /^2 2.0 1.5 ^2/ 0.785 0.865 References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.htmlTLfloatngenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#†[‡[ˆ[‰[Š[® The possible merohedral or hemihedral twinning operators for different point groups are: True point group Twin operation hkl related to 3 2 along a,b h,-h-k,-l 2 along a*,b* h+k,-k,-l 2 along c -h,-k,l 4 2 along a,b,a*,b* h,-k,-l 6 2 along a,b,a*,b* h,-h-k,-l 321 2 along a*,b*,c -h,-k,l 312 2 along a,b,c -h,-k,l 23 4 along a,b,c k,-h,l References: Yeates, T.O. (1997) Methods in Enzymology 276, 344-358. Detecting and Overcoming Crystal Twinning. and information from the following on-line sites: CNS site http://cns.csb.yale.edu/v1.1/ CCP4 site http://www.ccp4.ac.uk/dist/html/detwin.html SHELX site http://shelx.uni-ac.gwdg.de/~rherbst/twin.html arlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pyess h,-h-k,-lh+k,-k,-l-h,-k,lh,-k,-lk,-h,lid?????cp4#Œ[[Ž[[[‘[’[À There are two types of twinning: merohedral or hemihedral non-merohedral or epitaxial For merohedral twinning the diffraction patterns from the different domains are completely superimposable. Hemihedral twinning is a special case of merohedral twinning. It only involves two distinct domains. Pseudo-merohedral twinning is a subclass merohedral twinning in which lattice is coincidentally superimposable. In the case of non-merohedral or epitaxial twinning the reciprocal lattices do not superimpose exactly. In this case the diffraction pattern consists of two (or more) interpenetrating lattices, which can in principle be separated.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*InoUP  merohedralhemihedralnon-merohedralpseudo-merohedralepitaxial????? #”[•[–[—[˜[™[š[* Assign a numerical ID to each instrument.sbcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes (&)#%#$)##('_pdbx_entity_src_gen_prod_other.robot_id_pdbx_entity_src_gen_prod_pcr.robot_id_pdbx_entity_src_gen_prod_digest.robot_id_pdbx_entity_src_gen_clone.robot_id_pdbx_entity_src_gen_express.robot_id_pdbx_entity_src_gen_lysis.robot_id_pdbx_entity_src_gen_refold.robot_id_pdbx_entity_src_gen_proteolysis.robot_id_pdbx_entity_src_gen_chrom.robot_id_pdbx_entity_src_gen_fract.robot_id_pdbx_entity_src_gen_pure.conc_device_id_pdbx_entity_src_gen_character.robot_id_pdbx_construct.robot_id#œ[[ž[Ÿ[ [¡[4 The name of the manufacturer of the robotic system.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mnote#£[¤[¥[¦[§[! The model of the robotic system.grolinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_no#©[ª[«[¬[­[? The type of robotic system used for in the production pathway.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noA #¯[°[±[²[³[ï A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noinmm_atom_site_auth_label _atom_site.auth_asym_idlpdbx_sequence_range1 atom_site[_atom_site.auth_asym_id#µ[¶[·[¸[¹[º[»[¼[½[¾[¿[ï A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.4codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_idpdbx_sequence_range 1The atom_siteer._atom_site.auth_comp_id #Á[Â[Ã[Ä[Å[Æ[Ç[È[É[Ê[Ë[î A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.FFcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]nomm_atom_site_auth_label_atom_site.auth_seq_idpdbx_sequence_range1 atom_site_atom_site.auth_seq_id#Í[Î[Ï[Ð[Ñ[Ò[Ó[Ô[Õ[Ö[×[ï A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ectyesomm_atom_site_labelmb_atom_site.label_alt_id[pdbx_sequence_rangee1-9] atom_site_atom_site.label_alt_id#Ù[Ú[Û[Ü[Ý[Þ[ß[à[á[â[ã[ð A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*rmayeshmm_atom_site_label _atom_site.label_asym_idpdbx_sequence_range/1.ac atom_sitewin_atom_site.label_asym_id#å[æ[ç[è[é[ê[ë[ì[í[î[ï[ð A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeeloucharc U)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0 yes1mm_atom_site_label _atom_site.label_comp_idpdbx_sequence_rangeo1 34 atom_siteand_atom_site.label_comp_id#ñ[ò[ó[ô[õ[ö[÷[ø[ù[ú[û[ï A component of the identifier for the monomer at which this segment of the sequence range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idpdbx_sequence_ranger1ihe atom_siterat_atom_site.label_seq_id #ý[þ[ÿ[\\\\\\\í A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.*,ccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*l no mm_atom_site_auth_label _atom_site.auth_asym_idapdbx_sequence_range 2y 2 atom_sitecti_atom_site.auth_asym_idn#\ \ \ \ \ \\\\\\í A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_comp_idpdbx_sequence_rangee2s o atom_siteedr_atom_site.auth_comp_id #\\\\\\\\\\\ì A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ticnosumm_atom_site_auth_label _atom_site.auth_seq_idnspdbx_sequence_rangep2g l atom_siten i_atom_site.auth_seq_id# \!\"\#\$\%\&\'\(\)\*\í A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.strcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*yesmm_atom_site_label_atom_site.label_alt_idpdbx_sequence_rangeo2obo atom_sitesrc_atom_site.label_alt_idi#,\-\.\/\0\1\2\3\4\5\6\î A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_asym_idpdbx_sequence_rangee2rob atom_site_atom_site.label_asym_id#8\9\:\;\<\=\>\?\@\A\B\î A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesemm_atom_site_labeled_atom_site.label_comp_idpdbx_sequence_range2t_( atom_site@#$_atom_site.label_comp_id#D\E\F\G\H\I\J\K\L\M\N\í A component of the identifier for the monomer at which this segment of the sequence range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.y. intenumb [+-]?[0-9]+>yes#_atom_site.label_seq_idnpdbx_sequence_rangea2 atom_sitesym_atom_site.label_seq_id#P\Q\R\S\T\U\V\W\X\Y\C This data item is an identifier for a sequence range. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesg)_pdbx_feature_sequence_range.seq_range_id T#[\\\]\^\_\`\W The name of the buffer used for the sample in the solution scattering experiment. _linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*onoh_ acetic acid#b\c\d\e\f\g\h\ª The concentration range (mg/mL) of the complex in the sample used in the solution scattering experiment to determine the mean radius of structural elongation.selinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<> mg_per_mla-z0.7 - 14#j\k\l\m\n\o\p\q\3 A list of the software used in the data analysistextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[no SCTPL5 GNOM #s\t\u\v\w\x\y\4 A list of the software used in the data reductiontextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-9*noOTOKO#{\|\}\~\\€\\‰ The particular radiation detector. In general this will be a manufacturer, description, model number or some combination of these. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nof #ƒ\„\…\†\‡\0 The general class of the radiation detector.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*asyno#‰\Š\‹\Œ\\C This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*er yesi _entry.idsegpdbx_soln_scattere b1 entryis  _entry.idint#\\‘\’\“\”\•\–\—\˜\m The value of _pdbx_soln_scatter.id must uniquely identify the sample in the category PDBX_SOLN_SCATTERcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[yes#_pdbx_soln_scatter_model.scatter_id#š\›\œ\\ž\Ÿ\S The maximum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2float\numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no nanometres>_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esdr associated_esd #¡\¢\£\¤\¥\¦\§\¨\… The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2 float ofnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno  nanometresda:_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration associated_value#ª\«\¬\­\®\¯\°\±\G The mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q gives the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2efloatsolnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enone nanometres)_pdbx_soln_scatter.mean_guiner_radius_esdassociated_esd_m#³\´\µ\¶\·\¸\¹\º\v The estimated standard deviation for the mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no T nanometresso%_pdbx_soln_scatter.mean_guiner_radiussamassociated_value#¼\½\¾\¿\À\Á\Â\Ã\Z The minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2thfloatsecnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no)] nanometres^2>_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd]+associated_esd[+#Å\Æ\Ç\È\É\Ê\Ë\Ì\ The estimated standard deviation for the minimum mean radius of structural elongation of the sample. In a given solute-solvent contrast, the radius of gyration R_G is a measure of structural elongation if the internal inhomogeneity of scattering densities has no effect. Guiner analysis at low Q give the R_G and the forward scattering at zero angle I(0). lnl(Q) = lnl(0) - R_G^2Q^2/3 where Q = 4(pi)sin(theta/lamda) 2theta = scattering angle lamda = wavelength The above expression is valid in a QR_G range for extended rod-like particles. The relative I(0)/c values ( where c = sample concentration) for sample measurements in a constant buffer for a single sample data session, gives the relative masses of the protein(s) studied when referenced against a standard. see: O.Glatter & O.Kratky, (1982). Editors of "Small angle X-ray Scattering, Academic Press, New York. O.Kratky. (1963). X-ray small angle scattering with substances of biological interest in diluted solutions. Prog. Biophys. Chem., 13, 105-173. G.D.Wignall & F.S.Bates, (1987). The small-angle approximation of X-ray and neutron scatter from rigid rods of non-uniform cross section and finite length. J.Appl. Crystallog., 18, 452-460. If the structure is elongated, the mean radius of gyration of the cross-sectional structure R_XS and the mean cross sectional intensity at zero angle [I(Q).Q]_Q->0 is obtained from ln[I(Q).Q] = ln[l(Q).(Q)]_Q->0 - ((R_XS)^2Q^2)/2nd floats snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no(Q nanometres2Q:_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration*[associated_value#Î\Ï\Ð\Ñ\Ò\Ó\Ô\Õ\= The number of time frame solution scattering images used.\intnumb [+-]?[0-9]+no#×\Ø\Ù\Ú\Û\2 The length (or range) of the protein sample under study. If the solution structure is approximated as an elongated elliptical cyclinder the the length L is determined from, L = sqrt [12( (R_G)^2 - (R_XS)^2 ) ] The length should also be given by L = pi I(0) / [ I(Q).Q]_Q->0 linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*enois#Ý\Þ\ß\à\á\' The pH value of the buffered sample. floatessnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnoar#ã\ä\å\æ\ç\, The beamline name used for the experimenttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*em.no17#é\ê\ë\ì\í\+ The instrumentation used on the beamlineltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*of no #ï\ð\ñ\ò\ó\, The general class of the radiation source.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][+no?e neutron sourcesynchrotron??tt#õ\ö\÷\ø\ù\ú\û\> The make, model, name or beamline of the source of radiation.titextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* sano I#ý\þ\ÿ\]]I The temperature in kelvins at which the experiment was conductedd tfloatattnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 4kelvinsa0.00.0he.0.0#]]]]]] ] ]9 The type of solution scattering experiment carried outurecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he yesv x-rayneutronmodellingen ???i# ] ]]]]]]> A description of the conformer selection criteria used. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Cheno5-g The modelled scattering curves were assessed by calculation of the RG, RSX-1 and RXS-2 values in the same Q ranges used in the experimental Guinier fits. models were then ranked using a goodness-of-fit R-factor defined by analogy with protein crystallography and based on the experimental curves in the Q range extending to 1.4 nm-1.i#]]]]]]]F A description of any additional details concerning the experiment. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*d_vno– Homology models were built for the 17 SCR domains and energy minimisations were performed to improve the connectivity in the fh model. triantennary complex-type carbohydrate structures (MAN3GLCNAC6GAL3FUC3NEUNAC1) were added to each of the N-linked glycosylation sites. a library of linker peptide conformations was used in domain modelling constrained by the solution scattering fits. modelling with the scattering data was also carried out by rotational search methods. the x-ray and neutron scattering curve I(Q) was calculated assuming a uniform scattering density for the spheres using the debye equation as adapted to spheres. x-ray curves were calculated from the hydrated sphere models without corrections for wavelength spread or beam divergence, while these corrections were applied for the neutron curves but now using unhydrated models.es#]]]] ]!]"]I A list of the entries used to fit the model to the scattering datall textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tiono  PDB CODE 1HFI, 1HCC, 1HFH, 1VCC#$]%]&]'](])]*]y The value of _pdbx_soln_scatter_model.id must uniquely identify the sample in the category PDBX_SOLN_SCATTER_MODEL codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* iyes #,]-].]/]0]5 A description of the methods used in the modellingtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*adino_e3 Constrained scattering fitting of homology models#2]3]4]5]6]7]8]- The number of model conformers calculated. elint numb [+-]?[0-9]+uno c#:];]<]=]>]8 The number of model conformers submitted in the entryintrnumb [+-]?[0-9]+ nol(#@]A]B]C]D]] This data item is a pointer to _pdbx_soln_scatter.id in the PDBX_SOLN_SCATTER category. I(codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ts yeso_pdbx_soln_scatter.idmplpdbx_soln_scatter_modelr1asspdbx_soln_scatteried_pdbx_soln_scatter.id a #F]G]H]I]J]K]L]M]N]O]! A list of the software authorscattextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noBi MSI#Q]R]S]T]U]V]W]/ A list of the software used in the modeeling textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* gyno 9 INSIGHT II, HOMOLOGY, DISCOVERY, BIOPOLYMER, DELPHI al #Y]Z][]\]]]^]_]N A description of special aspects of the macromolecular assembly.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*n*[noso? The icosahedral virus particle.#a]b]c]d]e]f]g]„ The value of _pdbx_struct_assembly.id must uniquely identify a record in the PDBX_STRUCT_ASSEMBLY list.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hyesr%_pdbx_struct_assembly_gen.assembly_id If#i]j]k]l]m]n]Q Provides details of the method used to determine or compute the assembly._Q-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]*enois#p]q]r]s]t]3 The number of polymer molecules in the assembly.aintnumb [+-]?[0-9]+-no]+#v]w]x]y]z]@ Provides the details of the oligomeric state of the assembly.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*/no%?F       monomericoctamericpentadecamericdimericnonamerichexadecamerictrimericdecamericheptadecamerictetramericundecamericoctadecamericpentamericdodecamericnonadecamerichexamerictridecamericeicosamericheptamerictetradecameric21-meric22-meric23-meric24-meric25-meric26-meric27-meric28-meric29-meric30-meric31-meric32-meric33-meric34-meric35-meric36-meric37-meric38-meric39-meric40-meric41-meric42-meric43-meric44-meric45-meric46-meric47-meric48-meric49-meric50-meric51-meric52-meric53-meric54-meric55-meric56-meric57-meric58-meric59-meric60-meric62-meric108-meric120-meric180-meric240-mericcyclictetrahedraldihedraloctahedralicosahedralarF??????????????????????????????????????????????????????????????????????0-#|]}]~]]€]]‚]{ This data item is a pointer to _pdbx_struct_assembly.id in the PDBX_STRUCT_ASSEMBLY category. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes>_pdbx_struct_assembly.idpdbx_struct_assembly_gen1odepdbx_struct_assembly_pdbx_struct_assembly.id#„]…]†]‡]ˆ]‰]Š]‹]Œ]]¾ This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. This item may be expressed as a comma separated list of identifiers.ullinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyesa#]]‘]’]“]ß This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category. This item may be expressed as a comma separated list of instance identifiers.Acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#•]–]—]˜]™]U Identifies the operation of collection of operations from category PDBX_STRUCT_OPER_LIST. Operation expressions may have the forms: (1) the single operation 1 (1,2,5) the operations 1, 2, 5 (1-4) the operations 1,2,3 and 4 (1,2)(3,4) the combinations of operations 3 and 4 followed by 1 and 2 (i.e. the cartesian product of parenthetical groups applied from right to left) dapoperation_expressionchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cyesf (1)(1,2,5)(1-60)(1-60)(61)hi????#›]œ]]ž]Ÿ] ]¡]J The identifier for the assembly used in category STRUCT_BIOL.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*datyes#£]¤]¥]¦]§]= Additional details about this assembly property.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*luenoso#©]ª]«]¬]­]0 The property type for the assembly.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes ABSA (A^2)SSA (A^2)MORE???p#¯]°]±]²]³]´]µ]0 The value of the assembly property.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#·]¸]¹]º]»]i This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ofnofo_struct_asym.idepdbx_struct_asym_gen2+-] struct_asym(_struct_asym.id#½]¾]¿]À]Á]Â]Ã]Ä]Å]Æ] This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category.%A-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*solyeso_pdbx_struct_entity_inst.idcpdbx_struct_asym_gen1 a pdbx_struct_entity_inst_pdbx_struct_entity_inst.id#È]É]Ê]Ë]Ì]Í]Î]Ï]Ð]Ñ]N Identifies the operation from category PDBX_STRUCT_OPER_LIST. operation_expressionchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes(1)(1-2)??#Ó]Ô]Õ]Ö]×]Ø]Ù]B Instance identifier for the polymer molecule. HIcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_asym_idAB??A !pdbx_struct_chem_comp_diagnosticsrom1ass atom_siteext_atom_site.label_asym_id#Û]Ü]Ý]Þ]ß]à]á]â]ã]ä]å]æ]ç]" PDB component ID codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label _atom_site.auth_comp_idtNAGATP a?? !pdbx_struct_chem_comp_diagnostics1 atom_site][ _atom_site.auth_comp_idZ#é]ê]ë]ì]í]î]ï]ð]ñ]ò]ó]ô]õ]. PDB position in the sequence.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ne nompmm_atom_site_auth_labelt_atom_site.auth_seq_id_,12!@??-9!pdbx_struct_chem_comp_diagnostics]1 atom_site_atom_site.auth_seq_id#÷]ø]ù]ú]û]ü]ý]þ]ÿ]^^^^F Special structural details about this chemical component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#^^^^ ^2 An ordinal index for this categoryintnumb [+-]?[0-9]+yes12??# ^ ^ ^^^^^> Insertion code of the monomer or ligand . ricodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odenoadABri??ic#^^^^^^^) PDB strand/chain id. 1-mcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ricno-mmm_atom_site_auth_labelm_atom_site.auth_asym_idmAB8-??18!pdbx_struct_chem_comp_diagnosticsoct1osa atom_site_atom_site.auth_asym_id#^^^^^ ^!^"^#^$^%^&^'^. Position in the sequence. intnumb [+-]?[0-9]+?no??_atom_site.label_seq_id?12????!pdbx_struct_chem_comp_diagnostics1 atom_site_atom_site.label_seq_id#)^*^+^,^-^.^/^0^1^2^3^4^d A classification of the diagnostic for the chemical component instancelinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*notr MISSING_ATOMSTEREOCHEMISTRYVALENCEGEOMETRYLABELINGOTHER??????#6^7^8^9^:^;^<^B Instance identifier for the polymer molecule. recodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_(mm_atom_site_label-Z_atom_site.label_asym_idAB??pdbx_struct_chem_comp_feature1 atom_site_atom_site.label_asym_id#>^?^@^A^B^C^D^E^F^G^H^I^J^" PDB component ID cocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no<>mm_atom_site_auth_label_atom_site.auth_comp_idNAGATP??pdbx_struct_chem_comp_feature1 atom_site_atom_site.auth_comp_id #L^M^N^O^P^Q^R^S^T^U^V^W^X^- PDB position in the sequence. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no mm_atom_site_auth_label3_atom_site.auth_seq_id,412io??nspdbx_struct_chem_comp_featureoll1 an atom_site _atom_site.auth_seq_id p#Z^[^\^]^^^_^`^a^b^c^d^e^f^F Special structural details about this chemical component.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]no#h^i^j^k^l^2 An ordinal index for this categorydeintrnumb [+-]?[0-9]+#yes*12??#n^o^p^q^r^s^t^> Insertion code of the monomer or ligand . xtcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noAB??#v^w^x^y^z^{^|^) PDB strand/chain id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noSSmm_atom_site_auth_labelp_atom_site.auth_asym_idAB??pdbx_struct_chem_comp_feature1 atom_site_atom_site.auth_asym_ide#~^^€^^‚^ƒ^„^…^†^‡^ˆ^‰^Š^. Position in the sequence. intnumb [+-]?[0-9]+no_atom_site.label_seq_id 12a ??tepdbx_struct_chem_comp_feature 1T_A atom_site_atom_site.label_seq_id_#Œ^^Ž^^^‘^’^“^”^•^–^—^d A classification of the annotation for the chemical component instancelinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dnos SECONDARY STRUCTURESTEREOCHEMISTRYGEOMETRYOTHERX????#™^š^›^œ^^ž^Ÿ^Ê The value of _pdbx_struct_conn_angle.id must uniquely identify a record in the PDBX_STRUCT_CONN_ANGLE list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n fyesy#¡^¢^£^¤^¥^¦ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_struct_conn_angle1 atom_sitel_atom_site.pdbx_PDB_ins_code#§^¨^©^ª^«^¬^­^®^¯^°^§ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.Dcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]no#²^³^´^µ^¶^¡ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tionoeqmm_atom_site_auth_labelr_atom_site.auth_asym_id#pdbx_struct_conn_anglemp1m_a atom_siteelt_atom_site.auth_asym_id,#¸^¹^º^»^¼^½^¾^¿^À^Á^Â^¡ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.stratcodes char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][ no:"mm_atom_site_auth_label]_atom_site.auth_atom_idpdbx_struct_conn_angle1 atom_site_atom_site.auth_atom_id#Ä^Å^Æ^Ç^È^É^Ê^Ë^Ì^Í^Î^¡ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nomm_atom_site_auth_label:_atom_site.auth_comp_id]pdbx_struct_conn_angleri1 atom_site^_atom_site.auth_comp_id#Ð^Ñ^Ò^Ó^Ô^Õ^Ö^×^Ø^Ù^Ú^  A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*osanoommm_atom_site_auth_label__atom_site.auth_seq_idpdbx_struct_conn_angle1 atom_site^_atom_site.auth_seq_id#Ü^Ý^Þ^ß^à^á^â^ã^ä^å^æ^¥£ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ncenonemm_atom_site_label_(_atom_site.label_alt_id0pdbx_struct_conn_angle1 atom_siteTER_atom_site.label_alt_idI#è^é^ê^ë^ì^í^î^ï^ð^ñ^ò^¢ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.'`codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atoyeslmm_atom_site_label_atom_site.label_asym_idpdbx_struct_conn_angle1tom atom_siteato_atom_site.label_asym_id#ô^õ^ö^÷^ø^ù^ú^û^ü^ý^þ^¡ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.e.aatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*turyesmm_atom_site_label_atom_site.label_atom_idpdbx_struct_conn_angle1 atom_site_atom_site.label_atom_id#_________ _ _¢ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.feucodeuchartom)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_comp_idpdbx_struct_conn_angle1 atom_site_atom_site.label_comp_id# _ __________  A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intxnumb [+-]?[0-9]+ryesb_atom_site.label_seq_id*pdbx_struct_conn_angle1 atom_site_atom_site.label_seq_id#________ _!_¶ Describes the symmetry operation that should be applied to the atom specified by _pdbx_struct_conn_angle.ptnr1_label* to generate the first partner in the structure angle.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])? nost7_645. !7th symm. posn.; +a on x; -b on y][_##_$_%_&_'_(_)_¦ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*^no _atom_site.pdbx_PDB_ins_codepdbx_struct_conn_anglemb2+-] atom_siteo_atom_site.pdbx_PDB_ins_code#+_,_-_._/_0_1_2_3_4_§ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.hcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*inenoar#6_7_8_9_:_¡ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n noBXmm_atom_site_auth_labelN_atom_site.auth_asym_idapdbx_struct_conn_angle 2fie atom_site_atom_site.auth_asym_id\#<_=_>_?_@_A_B_C_D_E_F_¡ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.x_Patcode tchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*.;:no'`mm_atom_site_auth_label_atom_site.auth_atom_id_pdbx_struct_conn_anglenn2 atom_sitetom_atom_site.auth_atom_id_#H_I_J_K_L_M_N_O_P_Q_R_¡ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.TOMcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*%A-no-]mm_atom_site_auth_label_atom_site.auth_comp_idpdbx_struct_conn_angle2 atom_site_atom_site.auth_comp_id#T_U_V_W_X_Y_Z_[_\_]_^_  A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eltnotomm_atom_site_auth_label_atom_site.auth_seq_idpdbx_struct_conn_angle2^ atom_site_atom_site.auth_seq_id#`_a_b_c_d_e_f_g_h_i_j_ £ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category. A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_labelne_atom_site.label_alt_idrpdbx_struct_conn_angle 2 it atom_siteo __atom_site.label_alt_id #l_m_n_o_p_q_r_s_t_u_v_¢ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_labelom_atom_site.label_asym_idpdbx_struct_conn_angle 2dat atom_siteer _atom_site.label_asym_id#x_y_z_{_|_}_~__€__‚_¢ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_labelne_atom_site.label_atom_idpdbx_struct_conn_angle 2dat atom_siteer _atom_site.label_atom_id#„_…_†_‡_ˆ_‰_Š_‹_Œ__Ž_¢ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.toucodealtuchardbx)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*TERyesomm_atom_site_label_atom_site.label_comp_idpdbx_struct_conn_angle2 atom_site_atom_site.label_comp_id#_‘_’_“_”_•_–_—_˜_™_š_¡ A component of the identifier for partner 2 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.e.lintdnumb [+-]?[0-9]+yesm_atom_site.label_seq_idopdbx_struct_conn_angle2^ atom_site_atom_site.label_seq_id#œ__ž_Ÿ_ _¡_¢_£_¤_¥_· Describes the symmetry operation that should be applied to the atom specified by _pdbx_struct_conn_angle.ptnr2_label* to generate the second partner in the structure angle.symopom_char9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?no#§_¨_©_ª_«_ª A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. l_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no;:_atom_site.pdbx_PDB_ins_codepdbx_struct_conn_anglete3 atom_sitebel_atom_site.pdbx_PDB_ins_code#­_®_¯_°_±_²_³_´_µ_¶_¨ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#¸_¹_º_»_¼_£ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iednostmm_atom_site_auth_label _atom_site.auth_asym_idipdbx_struct_conn_angle3 atom_site[1-_atom_site.auth_asym_id2#¾_¿_À_Á_Â_Ã_Ä_Å_Æ_Ç_È_¨ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodeitchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ITEnomm_atom_site_auth_label_atom_site.auth_atom_idzpdbx_struct_conn_angle3e.p atom_site_atom_site.auth_atom_id#Ê_Ë_Ì_Í_Î_Ï_Ð_Ñ_Ò_Ó_Ô_« A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label-_atom_site.auth_comp_idpdbx_struct_conn_angle3 atom_site_atom_site.auth_comp_id#Ö_×_Ø_Ù_Ú_Û_Ü_Ý_Þ_ß_à_¢ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category._acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*onnnomm_atom_site_auth_label_atom_site.auth_seq_idpdbx_struct_conn_angle3 atom_site_atom_site.auth_seq_id#â_ã_ä_å_æ_ç_è_é_ê_ë_ì_£ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnongmm_atom_site_labelom_atom_site.label_alt_id_pdbx_struct_conn_angle3 atom_site_atom_site.label_alt_id#î_ï_ð_ñ_ò_ó_ô_õ_ö_÷_ø_§ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnongmm_atom_site_labelom_atom_site.label_asym_idpdbx_struct_conn_angle3 atom_site_atom_site.label_asym_id#ú_û_ü_ý_þ_ÿ_`````¥ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodeutchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*angnomm_atom_site_label_atom_site.label_atom_idpdbx_struct_conn_angle3 atom_site_atom_site.label_atom_id#``` ` ` ` ` ````¬ A component of the identifier for partner 3 of the structure angle. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodebeluchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no;:mm_atom_site_label9*_atom_site.label_comp_idpdbx_struct_conn_anglesi3alt atom_sitestr_atom_site.label_comp_id#```````````¤ A component of the identifier for partner 1 of the structure angle. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intmnumb [+-]?[0-9]+rno_atom_site.label_seq_id:pdbx_struct_conn_angle-]3 atom_siteom__atom_site.label_seq_idl#`` `!`"`#`$`%`&`'`À Angle in degrees defined by the three sites _pdbx_struct_conn_angle.ptnr1_label_atom_id, _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr3_label_atom_id floatoinnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees/_geom_angle.value_esdassociated_esd_aesdb#)`*`+`,`-`.`/`0`1`_ The standard uncertainty (estimated standard deviation) of _pdbx_struct_conn_angle.valuefloat_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnoisdegrees _pdbx_struct_conn_angle.valuen tassociated_value#3`4`5`6`7`8`9`:`t A description of special aspects of this portion of the contents of the deposited unit.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noÌ The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.#<`=`>`?`@`A`B`O This data item is a pointer to _entity.id in the ENTITY category.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*|1[no19 _entity.id[1pdbx_struct_entity_inst1_entity _entity.id#D`E`F`G`H`I`J`K`L`M`$ The value of _pdbx_struct_entity_inst.id must uniquely identify a record in the PDBX_STRUCT_ENTITY_INST list. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes$$_pdbx_struct_asym_gen.entity_inst_id_pdbx_struct_msym_gen.entity_inst_id1A2B3???h#O`P`Q`R`S`T`U`V`< Additional details about this information item.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#X`Y`Z`[`\`9 The information category/type for this item.id linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\yes-(nonpolymer_zero_occupancy_flagpolymer_zero_occupancy_flagmultiple_model_flagmultiple_model_detailsnonpolymer_detailsmissing atoms in alternate conformations??????#^`_```a`b`c`d`0 The value of this information item.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tegyes#f`g`h`i`j`y This integer value must uniquely identify a record in the PDBX_STRUCT_LEGACY_OPER_LIST list._intnumb [+-]?[0-9]+yes#l`m`n`o`p`l The [1][1] element of the 3x3 matrix component of the transformation operation.float][_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosimatrixd#r`s`t`u`v`w`l The [1][2] element of the 3x3 matrix component of the transformation operation.floatntinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoq_matrix A#y`z`{`|`}`~`l The [1][3] element of the 3x3 matrix component of the transformation operation.float_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#€``‚`ƒ`„`…`l The [2][1] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnomatrix#‡`ˆ`‰`Š`‹`Œ`l The [2][2] element of the 3x3 matrix component of the transformation operation.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodematrix#Ž```‘`’`“`l The [2][3] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noommatrixid#•`–`—`˜`™`š`l The [3][1] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?notomatrixto#œ``ž`Ÿ` `¡`l The [3][2] element of the 3x3 matrix component of the transformation operation.floate.lnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no;:matrix@##£`¤`¥`¦`§`¨`l The [3][3] element of the 3x3 matrix component of the transformation operation.float`numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoormatrixth#ª`«`¬`­`®`¯`B A descriptive name for the transformation operation.t_linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noidentity matrixtwo-fold rotation??#±`²`³`´`µ`¶`·`s The [1] element of the three-element vector component of the transformation operation. floatoinnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?novectors/#¹`º`»`¼`½`¾`s The [2] element of the three-element vector component of the transformation operation. float onumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no]+vector])#À`Á`Â`Ã`Ä`Å`s The [3] element of the three-element vector component of the transformation operation. floatescnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnovector#Ç`È`É`Ê`Ë`Ì`  Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no _atom_site.pdbx_PDB_ins_codepdbx_struct_mod_residue 1  atom_site ID_atom_site.pdbx_PDB_ins_code#Î`Ï`Ð`Ñ`Ò`Ó`Ô`Õ`Ö`×`Ÿ Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. zint[numb [+-]?[0-9]+1nobx_atom_site.pdbx_PDB_model_numpdbx_struct_mod_residue1` atom_site_atom_site.pdbx_PDB_model_num#Ù`Ú`Û`Ü`Ý`Þ`ß`à`á`â`› Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label-_atom_site.auth_asym_idpdbx_struct_mod_residuen1_id atom_site_ge_atom_site.auth_asym_id#ä`å`æ`ç`è`é`ê`ë`ì`í`î`› Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.Acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_comp_idpdbx_struct_mod_residue 1The atom_sitegor_atom_site.auth_comp_id#ð`ñ`ò`ó`ô`õ`ö`÷`ø`ù`ú`š Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_seq_id pdbx_struct_mod_residuer1em. atom_site_atom_site.auth_seq_id>/#ü`ý`þ`ÿ`aaaaaaa; Details of the modification for this polymer component.htextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*T_Lno_L#a a a a aŸ The value of _pdbx_struct_mod_residue.id must uniquely identify each item in the PDBX_STRUCT_MOD_RESIDUE list. This is an integer serial number.minttnumb [+-]?[0-9]+byes(#aaaaa™ Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.of codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no-9mm_atom_site_label([_atom_site.label_asym_idpdbx_struct_mod_residue1` atom_site_atom_site.label_asym_id#aaaaaaaaaaa› Part of the identifier for the modified polymer component. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodexuchar`)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_comp_idpdbx_struct_mod_residue21ent atom_sitex c_atom_site.label_comp_id# a!a"a#a$a%a&a'a(a)a*a¢ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. int2numb [+-]?[0-9]+cnof _atom_site.label_seq_idopdbx_struct_mod_residue1 atom_site]?|_atom_site.label_seq_id)#,a-a.a/a0a1a2a3a4a5aH The parent component identifier for this modified polymer component.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* opno#7a8a9a:a;a This data item is a pointer to _pdbx_struct_entity_inst.id in the PDBX_STRUCT_ENTITY_INST category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesm_pdbx_struct_entity_inst.idpdbx_struct_msym_gen1]*[pdbx_struct_entity_inst+_pdbx_struct_entity_inst.idr#=a>a?a@aAaBaCaDaEaFau Uniquely identifies the this structure instance in point symmetry unit. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)])yes[#HaIaJaKaLaN Identifies the operation from category PDBX_STRUCT_OPER_LIST. 3 operation_expressionchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes9(1)(1-3)??]+#NaOaPaQaRaSaTat This identifier code must uniquely identify a record in the PDBX_STRUCT_OPER_LIST list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-z0yes#VaWaXaYaZal The [1][1] element of the 3x3 matrix component of the transformation operation.floatctonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno((matrix0-#\a]a^a_a`aaal The [1][2] element of the 3x3 matrix component of the transformation operation.floatemenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix)[#cadaeafagahal The [1][3] element of the 3x3 matrix component of the transformation operation.floatthrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anomatrix((#jakalamanaoal The [2][1] element of the 3x3 matrix component of the transformation operation.floatr tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_non matrixSI#qarasatauaval The [2][2] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix P#xayaza{a|a}al The [2][3] element of the 3x3 matrix component of the transformation operation.floatod_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#a€aa‚aƒa„al The [3][1] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nom_matrixl-#†a‡aˆa‰aŠa‹al The [3][2] element of the 3x3 matrix component of the transformation operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noermatrix.a#aŽaaa‘a’al The [3][3] element of the 3x3 matrix component of the transformation operation.float_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#”a•a–a—a˜a™aB A descriptive name for the transformation operation.delinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nom_1_555two-fold rotation.a??#›aœaažaŸa a¡aS The symmetry operation corresponding to the transformation operation.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnoar x,y,zx+1/2,y,-z/??*A#£a¤a¥a¦a§a¨a©a6 A code to indicate the type of operator.uclinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Eyes  identity operationpoint symmetry operationhelical symmetry operationcrystal symmetry operation3D crystal symmetry operation2D crystal symmetry operationtransform to point frametransform to helical frametransform to crystal frametransform to 2D crystal frametransform to 3D crystal framebuild point asymmetric unitbuild helical asymmetric unitbuild 2D crystal asymmetric unitbuild 3D crystal asymmetric unit9*???????????????d#«a¬a­a®a¯a°a±as The [1] element of the three-element vector component of the transformation operation.tfloat monumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno vectorgo#³a´aµa¶a·a¸as The [2] element of the three-element vector component of the transformation operation.floatanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?novector#ºa»a¼a½a¾a¿as The [3] element of the three-element vector component of the transformation operation.floatod_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?novector#ÁaÂaÃaÄaÅaÆaó Identifies the polymer entity instance in this entry corresponding to the reference sequence in which the deletion is specified. This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the PDBX_POLY_SEQ_SCHEME category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*x_syesy_pdbx_poly_seq_scheme.asym_idSTRpdbx_struct_ref_seq_deletion1pdbx_poly_seq_scheme_pdbx_poly_seq_scheme.asym_idesm#ÈaÉaÊaËaÌaÍaÎaÏaÐaÑaR The monomer name found at this position in the referenced database entry.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y iyesh#ÓaÔaÕaÖa×a| The code for this entity or biological unit or for a closely related entity or biological unit in the named database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyes #ÙaÚaÛaÜaÝah The name of the database containing reference information about this entity or biological unit.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesh#ßaàaáaâaãaO This data item is the database sequence numbering of the deleted residueintnumb [+-]?[0-9]+yes#åaæaçaèaéa6 A description of any special aspects of the deletion)[textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*x0-no#ëaìaíaîaïa~ The value of _pdbx_struct_ref_seq_deletion.id must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_DELETION list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#ñaòaóaôaõau This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category.on.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0yese#÷aøaùaúaûaB Instance identifier for the polymer molecule. 1]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* opnoAB??#ýaþaÿabbbbT Monomer ID at the initial position in the PDB sequence segment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*of no 12rm??n.#bbbb b b bB Initial position in the PDB sequence segment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no3]12e ??po# bbbbbbbH Initial insertion code of the PDB sequence segment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noAB?? #bbbbbbb> Initial position in the sequence segment. m_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no12??#bbb b!b"b#b= A description of special aspects of the feature]*[textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#%b&b'b(b)bO Monomer ID at the terminal position in the PDB sequence segmenttcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)([no])129]??#+b,b-b.b/b0b1b; Ending position in the PDB sequence segmentacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*/\{no+=12*??#3b4b5b6b7b8b9bI Terminal insertion code of the PDB sequence segment. y ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noAB&<??+=#;bb?b@bAb7 Ending position in the sequence segmentcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no12??&<#CbDbEbFbGbHbIbl Uniquely identfies a sequence feature in the STRUCT_REF_SEQ_FEATURE category.intonumb [+-]?[0-9]+lyesf,_pdbx_struct_ref_seq_feature_prop.feature_id#KbLbMbNbObPb) PDB strand/chain id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noAB??#RbSbTbUbVbWbXb- A classification of the featuretextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)?dno deletionexpression tagvariantother????#Zb[b\b]b^b_b`bà The begining monomer type found at the starting position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#bbcbdbebfbh The begining monomer sequence position in the referenced database entry. inttnumb [+-]?[0-9]+no#hbibjbkblbJ A description of special aspects of the property value pair.eltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m_ino #nbobpbqbrbÝ The terminal monomer type found at the ending position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*founo p#tbubvbwbxbf The terminal monomer sequence position in the referenced database entry.intnumb [+-]?[0-9]+Tnor #zb{b|b}b~bŒ This data item is a pointer to _pdbx_struct_ref_seq_feature.feature_id in the STRUCT_REF_SEQ_FEATURE category.intnumb [+-]?[0-9]+yes'_pdbx_struct_ref_seq_feature.feature_ide pdbx_struct_ref_seq_feature_prop1gicpdbx_struct_ref_seq_feature'_pdbx_struct_ref_seq_feature.feature_id^#€bb‚bƒb„b…b†b‡bˆb‰bŠ This uniquely identifies the a property of a sequence feature in the STRUCT_REF_SEQ_FEATURE_PROPx category.+intnumb [+-]?[0-9]+yes#‹bŒbbŽbb Property type.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes.deletion', 'expression tag', 'variant', 'other?#‘b’b“b”b•b–b—b Property value.ELEtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+-]yes#™bšb›bœbbª Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.pdb_ins_code in the PDBX_POLY_SEQ_SCHEME category./\codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no"_pdbx_poly_seq_scheme.pdb_ins_codepdbx_struct_ref_seq_insertion1pdbx_poly_seq_scheme"_pdbx_poly_seq_scheme.pdb_ins_code #Ÿb b¡b¢b£b¤b¥b¦b§b¨bž Part of the identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.asym_id in the PDBX_POLY_SEQ_SCHEME category.incodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes:_pdbx_poly_seq_scheme.asym_idpdbx_struct_ref_seq_insertion?n.1pdbx_poly_seq_scheme_pdbx_poly_seq_scheme.asym_id#ªb«b¬b­b®b¯b°b±b²b³b« Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.pdb_strand_id in the PDBX_POLY_SEQ_SCHEME category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#_pdbx_poly_seq_scheme.pdb_strand_idhpdbx_struct_ref_seq_insertionode1harpdbx_poly_seq_scheme#_pdbx_poly_seq_scheme.pdb_strand_id#µb¶b·b¸b¹bºb»b¼b½b¾bª Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.auth_seq_num in the PDBX_POLY_SEQ_SCHEME category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes"_pdbx_poly_seq_scheme.auth_seq_numpdbx_struct_ref_seq_insertion1pdbx_poly_seq_scheme"_pdbx_poly_seq_scheme.auth_seq_num#ÀbÁbÂbÃbÄbÅbÆbÇbÈbÉb Part of the identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.mon_id in the PDBX_POLY_SEQ_SCHEME category.queucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]yes_pdbx_poly_seq_scheme.mon_idpdbx_struct_ref_seq_insertion1pdbx_poly_seq_scheme_pdbx_poly_seq_scheme.mon_id#ËbÌbÍbÎbÏbÐbÑbÒbÓbÔb| The code for this entity or biological unit or for a closely related entity or biological unit in the named database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#Öb×bØbÙbÚbh The name of the database containing reference information about this entity or biological unit.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#ÜbÝbÞbßbàb7 A description of any special aspects of the insertiontextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#âbãbäbåbæb€ The value of _pdbx_struct_ref_seq_insertion.id must uniquely identify a record in the PDBX_STRUCT_REF_SEQ_INSERTION list.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#èbébêbëbìb¤ Part of the author identifier of the inserted residue. This data item is a pointer to _pdbx_poly_seq_scheme.seq_id in the PDBX_POLY_SEQ_SCHEME category.intnumb [+-]?[0-9]+syeso_pdbx_poly_seq_scheme.seq_idpdbx_struct_ref_seq_insertion~!@1Za-pdbx_poly_seq_scheme_pdbx_poly_seq_scheme.seq_id#îbïbðbñbòbóbôbõböb÷b A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no-_rcsb_struct_sheet_hbond.range_1_PDB_ins_code cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_codepdbx_struct_sheet_hbond 1 Th atom_siter s_atom_site.pdbx_PDB_ins_code#ùbúbûbübýbþbÿbcccccc A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no-_rcsb_struct_sheet_hbond.range_1_auth_asym_id cif_rcsb.dic1.1nmm_atom_site_auth_labeld_atom_site.auth_asym_id pdbx_struct_sheet_hbond 1  atom_site is_atom_site.auth_asym_idt#cc c c c c cccccccc A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode+Tchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no-_rcsb_struct_sheet_hbond.range_1_auth_atom_id cif_rcsb.dic1.1 mm_atom_site_auth_labelo_atom_site.auth_atom_idepdbx_struct_sheet_hbond 1RUC atom_site c_atom_site.auth_atom_idb#cccccccccc c!c"c#c A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.ocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_PRnoor-_rcsb_struct_sheet_hbond.range_1_auth_comp_id cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_comp_idpdbx_struct_sheet_hbond1 atom_site _atom_site.auth_comp_id#%c&c'c(c)c*c+c,c-c.c/c0c1c2c A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.a-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no,_rcsb_struct_sheet_hbond.range_1_auth_seq_id cif_rcsb.dic1.1mm_atom_site_auth_labeli_atom_site.auth_seq_id pdbx_struct_sheet_hbondt1oly atom_sitens__atom_site.auth_seq_idSC#4c5c6c7c8c9c:c;cc?c@cAc A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* itnoin._rcsb_struct_sheet_hbond.range_1_label_asym_idOL cif_rcsb.dic1.1mm_atom_site_label[__atom_site.label_asym_idpdbx_struct_sheet_hbondb1q_s atom_site_atom_site.label_asym_id#CcDcEcFcGcHcIcJcKcLcMcNcOcPc A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pdbyess._rcsb_struct_sheet_hbond.range_1_label_atom_idio cif_rcsb.dic1.1lmm_atom_site_labelpo_atom_site.label_atom_idpdbx_struct_sheet_hbond1 atom_site_atom_site.label_atom_id#RcScTcUcVcWcXcYcZc[c\c]c^c_c A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode_scucharpdb)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bno._rcsb_struct_sheet_hbond.range_1_label_comp_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idpdbx_struct_sheet_hbonds1m i atom_sitedbx_atom_site.label_comp_id#acbcccdcecfcgchcicjckclcmcnc A component of the residue identifier for the first partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+syesb-_rcsb_struct_sheet_hbond.range_1_label_seq_id bi cif_rcsb.dic1.1b_atom_site.label_seq_idpdbx_struct_sheet_hbond$1-z0 atom_sitees_atom_site.label_seq_id#pcqcrcsctcucvcwcxcyczc{c|c  A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ecino o-_rcsb_struct_sheet_hbond.range_2_PDB_ins_coden\t cif_rcsb.dic1.1-_atom_site.pdbx_PDB_ins_codepdbx_struct_sheet_hbond2 atom_site_atom_site.pdbx_PDB_ins_code#~cc€cc‚cƒc„c…c†c‡cˆc‰cŠc A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* isno t-_rcsb_struct_sheet_hbond.range_2_auth_asym_idEQ_ cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_asym_idspdbx_struct_sheet_hbond_2nse atom_siteZa-_atom_site.auth_asym_id#ŒccŽccc‘c’c“c”c•c–c—c˜c™c A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodeTOchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*}'`no-z-_rcsb_struct_sheet_hbond.range_2_auth_atom_idond cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_atom_idpdbx_struct_sheet_hbond2 atom_site_atom_site.auth_atom_ide#›cœccžcŸc c¡c¢c£c¤c¥c¦c§c¨c A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no-_rcsb_struct_sheet_hbond.range_2_auth_comp_id cif_rcsb.dic1.1nmm_atom_site_auth_labeld_atom_site.auth_comp_id pdbx_struct_sheet_hbond 2  atom_site is_atom_site.auth_comp_idt#ªc«c¬c­c®c¯c°c±c²c³c´cµc¶c·c A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*0-9no,_rcsb_struct_sheet_hbond.range_2_auth_seq_id cif_rcsb.dic1.1cmm_atom_site_auth_labele_atom_site.auth_seq_id.apdbx_struct_sheet_hbond_2nd  atom_site_atom_site.auth_seq_id.a#¹cºc»c¼c½c¾c¿cÀcÁcÂcÃcÄcÅcÆc  A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. cacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*no._rcsb_struct_sheet_hbond.range_2_label_asym_idco cif_rcsb.dic1.1mm_atom_site_labelte_atom_site.label_asym_idpdbx_struct_sheet_hbond_2nd atom_site_atom_site.label_asym_id#ÈcÉcÊcËcÌcÍcÎcÏcÐcÑcÒcÓcÔcÕc A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.ITEatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+-]yes._rcsb_struct_sheet_hbond.range_2_label_atom_idid cif_rcsb.dic1.1mm_atom_site_labella_atom_site.label_atom_idpdbx_struct_sheet_hbondb2 atom_sitesit_atom_site.label_atom_id#×cØcÙcÚcÛcÜcÝcÞcßcàcácâcãcäc  A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ry.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no._rcsb_struct_sheet_hbond.range_2_label_comp_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idpdbx_struct_sheet_hbond2 atom_site_atom_site.label_comp_id#æcçcècécêcëcìcícîcïcðcñcòcóc A component of the residue identifier for the second partner of the registration hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intonumb [+-]?[0-9]+,yes'-_rcsb_struct_sheet_hbond.range_2_label_seq_id_st cif_rcsb.dic1.1a_atom_site.label_seq_idpdbx_struct_sheet_hbondb2 atom_siteato_atom_site.label_seq_idb#õcöc÷cøcùcúcûcücýcþcÿcddv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.orcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* twyesa#_rcsb_struct_sheet_hbond.range_id_1m cif_rcsb.dic1.1e_struct_sheet_range.idTOpdbx_struct_sheet_hbondc4chastruct_sheet_range/\_struct_sheet_range.id#dddddd d d d d dddv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#_rcsb_struct_sheet_hbond.range_id_2 cif_rcsb.dic1.1s_struct_sheet_range.idpapdbx_struct_sheet_hbondr5rogstruct_sheet_rangee _struct_sheet_range.id T#dddddddddddddj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.elcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesi!_rcsb_struct_sheet_hbond.sheet_idc cif_rcsb.dic1.1_struct_sheet.idpdbx_struct_sheet_hbond3 struct_sheet_struct_sheet.id#d d!d"d#d$d%d&d'd(d)d*d+d§ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nosb#-d.d/d0d1dª Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.enintsnumb [+-]?[0-9]+pyesh_atom_site.pdbx_PDB_model_numondpdbx_unobs_or_zero_occ_atoms1  atom_sitem i_atom_site.pdbx_PDB_model_numd i#3d4d5d6d7d8d9d:d;d()/\{}'`~!@#$%A-Za-z0-9*|+-]*cyes#>d?d@dAdBd¥ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.r tatcodeutchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#DdEdFdGdHd¢ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.ucodecuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cyes _chem_comp.idpdbx_unobs_or_zero_occ_atoms2nen chem_compide _chem_comp.idd p#JdKdLdMdNdOdPdQdRdSd¡ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.ondcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iteyesd#UdVdWdXdYd¦ The value of _pdbx_unobs_or_zero_occ_atoms.id must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS list. This is an integer serial number.deint numb [+-]?[0-9]+ yest#[d\d]d^d_dŸ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e.ano.a#adbdcddded  Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e rno s_struct_asym.id pdbx_unobs_or_zero_occ_atoms4ym_ struct_asym _struct_asym.ida#gdhdidjdkdldmdndodpd  Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodesychar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cno#rdsdtdudvd  Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucodeateuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*~!@noa- _chem_comp.idespdbx_unobs_or_zero_occ_atoms3l_a chem_compif_ _chem_comp.id#xdydzd{d|d}d~dd€ddŸ Part of the identifier for the unobserved or zero occupancy atom. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. intenumb [+-]?[0-9]+rnod #ƒd„d…d†d‡dt The value of occupancy flag indicates whether the atom is either unobserved (=1) or has zero occupancy (=0)int*numb [+-]?[0-9]+syese10_2??#‰dŠd‹dŒddŽdds The value of polymer flag indicates whether the unobserved or zero occupancy atom is part of a polymer chainucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* AyesoYNid??he#‘d’d“d”d•d–d—dª Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnohb#™dšd›dœdd© Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category. T_Rintrnumb [+-]?[0-9]+yes:_atom_site.pdbx_PDB_model_numpdbx_unobs_or_zero_occ_residuesd1_1m atom_sitedic_atom_site.pdbx_PDB_model_numge.#Ÿd d¡d¢d£d¤d¥d¦d§d¨d¥ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.t_rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#ªd«d¬d­d®d¥ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.ucodeduchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dyes _chem_comp.id Thpdbx_unobs_or_zero_occ_residuese2the chem_compTRU _chem_comp.id#°d±d²d³d´dµd¶d·d¸d¹d¤ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#»d¼d½d¾d¿d® The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list. This is an integer serial number.intnumb [+-]?[0-9]+yes#ÁdÂdÃdÄdÅd£ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atonox__struct_asym.idpdbx_unobs_or_zero_occ_residues4 struct_asym_struct_asym.id#ÇdÈdÉdÊdËdÌdÍdÎdÏdÐd¥ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ducodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no _chem_comp.idpdbx_unobs_or_zero_occ_residues 3nob chem_compcup _chem_comp.ids d#ÒdÓdÔdÕdÖd×dØdÙdÚdÛd¢ Part of the identifier for the unobserved or zero occupancy residue. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+fnobs#ÝdÞdßdàdádŠ The value of occupancy flag indicates whether the residue is unobserved (= 1) or the coordinates have an occupancy of zero (=0)enintmnumb [+-]?[0-9]+pyes10??#ãdädådædçdèdéd~ The value of polymer flag indicates whether the unobserved or zero occupancy residue is part of a polymer chain or notucodeharuchar.;:)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesYN??#ëdìdídîdïdðdñd… Optional identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_validate_chiral1 atom_site_atom_site.pdbx_PDB_ins_code#ódôdõdöd÷dødùdúdûdüdŠ The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.pdbx_PDB_model_nume ipdbx_validate_chiral1occ atom_site Th_atom_site.pdbx_PDB_model_numte.#þdÿdeeeeeeeeƒ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_labelP_atom_site.auth_asym_idnpdbx_validate_chiral1 Th atom_site po_atom_site.auth_asym_idi# e e e e eeeeeee„ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s dyes mm_atom_site_auth_labelo_atom_site.auth_comp_idgpdbx_validate_chiral1 atom_site)/\_atom_site.auth_comp_id#eeeeeeeeeee‚ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.t codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ta yesomm_atom_site_auth_labeld_atom_site.auth_seq_id. pdbx_validate_chiral1[0- atom_site_atom_site.auth_seq_id#!e"e#e$e%e&e'e(e)e*e+e8 A description of the outlier angle e.g. ALPHA-CARBONlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eno#-e.e/e0e1e– The value of _pdbx_validate_chiral.id must uniquely identify each item in the PDBX_VALIDATE_CHIRAL list. This is an integer serial number.intanumb [+-]?[0-9]+`yesz#3e4e5e6e7e] The value of the OMEGA angle for the peptide linkage between the two defined residuesobsfloat ocnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyes_degrees180.0-180.0-180.0][_180.0180.0-180.0#9e:e;ee?e@e¼ Optional identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_sinoB__atom_site.pdbx_PDB_ins_codepdbx_validate_close_contact1dic atom_sitee.p_atom_site.pdbx_PDB_ins_code#BeCeDeEeFeGeHeIeJeKe½ Optional identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category..;:codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dno_atom_site.pdbx_PDB_ins_codepdbx_validate_close_contact2 atom_site_atom_site.pdbx_PDB_ins_code#MeNeOePeQeReSeTeUeVe' The model number for the given angle>int#numb [+-]?[0-9]+yese_atom_site.pdbx_PDB_model_numo_opdbx_validate_close_contactm1 atom_site_atom_site.pdbx_PDB_model_num#XeYeZe[e\e]e^e_e`eaeº Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.-zcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_asym_idpdbx_validate_close_contacte1_un atom_siteesi_atom_site.auth_asym_id #cedeeefegeheiejekelemeº Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*to yeslmm_atom_site_auth_labelT_atom_site.auth_asym_idpdbx_validate_close_contact#2-9* atom_siteox__atom_site.auth_asym_id#oepeqereseteuevewexeye½ Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.intatcodetechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_auth_label#_atom_site.auth_atom_idpdbx_validate_close_contactx1_ze atom_site_atom_site.auth_atom_id#{e|e}e~ee€ee‚eƒe„e…e» Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_auth_label_atom_site.auth_atom_idpdbx_validate_close_contact2  atom_siteupa_atom_site.auth_atom_idr#‡eˆe‰eŠe‹eŒeeŽeee‘eº Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.f codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dueyes mm_atom_site_auth_label_atom_site.auth_comp_idpdbx_validate_close_contact*1 atom_site_atom_site.auth_comp_id#“e”e•e–e—e˜e™eše›eœee» Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.zcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*valyeslmm_atom_site_auth_label_atom_site.auth_comp_id_pdbx_validate_close_contact2 atom_site_atom_site.auth_comp_id#Ÿe e¡e¢e£e¤e¥e¦e§e¨e©e¹ Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesmm_atom_site_auth_label_atom_site.auth_seq_idpdbx_validate_close_contact1 atom_sitee i_atom_site.auth_seq_idTh#«e¬e­e®e¯e°e±e²e³e´eµeº Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eyesmm_atom_site_auth_label_atom_site.auth_seq_id tpdbx_validate_close_contactT2ite atom_site _a_atom_site.auth_seq_id #·e¸e¹eºe»e¼e½e¾e¿eÀeÁe< The value of the close contact for the two atoms defined.floatsitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms#ÃeÄeÅeÆeÇeÈe¤ The value of _pdbx_validate_close_contact.id must uniquely identify each item in the PDBX_VALIDATE_CLOSE_CONTACT list. This is an integer serial number.intnumb [+-]?[0-9]+yest#ÊeËeÌeÍeÎeµ An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.'`~codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_idpdbx_validate_close_contact1e v atom_siteida_atom_site.label_alt_id #ÐeÑeÒeÓeÔeÕeÖe×eØeÙeÚe¶ An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.r codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ocnombmm_atom_site_label0-_atom_site.label_alt_idepdbx_validate_close_contact2 atom_site-18_atom_site.label_alt_id.#ÜeÝeÞeßeàeáeâeãeäeåeæe‘ The symmetry of the first of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. m_slinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no;:x,y,z!@##èeéeêeëeìeíe’ The symmetry of the second of the two atoms define the close contact. The Symmetry equivalent position is given in the 'xyz' representation. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tno x,y,zose#ïeðeñeòeóeôe¦ Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category..pcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_validate_main_chain_plane1e m atom_sitehe _atom_site.pdbx_PDB_ins_code#öe÷eøeùeúeûeüeýeþeÿe¥ The model number for the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.eintnumb [+-]?[0-9]+eyesh_atom_site.pdbx_PDB_model_numclopdbx_validate_main_chain_planeoi1ato atom_siteid _atom_site.pdbx_PDB_model_num#ffffffff f f¤ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes mm_atom_site_auth_label _atom_site.auth_asym_iddpdbx_validate_main_chain_plane i1poi atom_sitee.a_atom_site.auth_asym_idE# f ffffffffff¤ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_labeln_atom_site.auth_comp_idapdbx_validate_main_chain_planeon1 T atom_sitea p_atom_site.auth_comp_idi#ffffffff f!f"f£ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_seq_idntpdbx_validate_main_chain_planete1t d atom_siteont_atom_site.auth_seq_idpo#$f%f&f'f(f)f*f+f,f-f.f« The value of _pdbx_validate_main_chain_plane.id must uniquely identify each item in the PDBX_VALIDATE_MAIN_CHAIN_PLANE list. This is an integer serial number.rintnumb [+-]?[0-9]+yes#0f1f2f3f4fE The value for the torsion angle C(i-1) - CA(i-1) - N(i) - O(i-1) terfloate.anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?>yes#degrees]#6f7f8f9f:f;f— Optional identifier of the first residue in the bond This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e tnote_atom_site.pdbx_PDB_ins_codepdbx_validate_peptide_omegao1te. atom_sitehe _atom_site.pdbx_PDB_ins_code#=f>f?f@fAfBfCfDfEfFf˜ Optional identifier of the second residue in the bond This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eno_atom_site.pdbx_PDB_ins_codepdbx_validate_peptide_omegae2clo atom_siteThi_atom_site.pdbx_PDB_ins_code#HfIfJfKfLfMfNfOfPfQfŠ The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.h_intnumb [+-]?[0-9]+yes_atom_site.pdbx_PDB_model_numepdbx_validate_peptide_omega1e atom_site P_atom_site.pdbx_PDB_model_numf t#SfTfUfVfWfXfYfZf[f\f• Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_siyes_mm_atom_site_auth_label_atom_site.auth_asym_idpdbx_validate_peptide_omega1 atom_site_atom_site.auth_asym_idv#^f_f`fafbfcfdfefffgfhf– Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*conyestmm_atom_site_auth_labele_atom_site.auth_asym_idNpdbx_validate_peptide_omegae2er. atom_site_atom_site.auth_asym_id#jfkflfmfnfofpfqfrfsftf• Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.lt_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.;:yes`mm_atom_site_auth_label_atom_site.auth_comp_idpdbx_validate_peptide_omega1val atom_sitect_atom_site.auth_comp_ida#vfwfxfyfzf{f|f}f~ff€f– Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.oicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odeyesrmm_atom_site_auth_label#_atom_site.auth_comp_idbpdbx_validate_peptide_omega2e.l atom_site_atom_site.auth_comp_id#‚fƒf„f…f†f‡fˆf‰fŠf‹fŒf” Part of the identifier of the first residue in the bond This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label$_atom_site.auth_seq_id;:pdbx_validate_peptide_omega1e atom_site_atom_site.auth_seq_id#Žfff‘f’f“f”f•f–f—f˜f• Part of the identifier of the second residue in the bond This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_seq_idpdbx_validate_peptide_omegan2 th atom_siteh t_atom_site.auth_seq_idis#šf›fœffžfŸf f¡f¢f£f¤f¤ The value of _pdbx_validate_peptide_omega.id must uniquely identify each item in the PDBX_VALIDATE_PEPTIDE_OMEGA list. This is an integer serial number.intnumb [+-]?[0-9]+yes#¦f§f¨f©fªfž Optional identifier of the first residue in the torsion angle This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.+ecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_manolamm_atom_site_labelom_atom_site.label_alt_id_pdbx_validate_peptide_omega1 atom_site_atom_site.label_alt_id#¬f­f®f¯f°f±f²f³f´fµf¶fœ Optional identifier of the second residue in the torsion angle This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iddnobxmm_atom_site_label i_atom_site.label_alt_idapdbx_validate_peptide_omega2f atom_site_atom_site.label_alt_id#¸f¹fºf»f¼f½f¾f¿fÀfÁfÂf] The value of the OMEGA angle for the peptide linkage between the two defined residuesry.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_yesadegreeso180.0-180.0-180.0val180.0180.0-180.0#ÄfÅfÆfÇfÈfÉfÊfËf¦ Optional identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category._acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*harno[__atom_site.pdbx_PDB_ins_codepdbx_validate_planes1aut atom_siteato_atom_site.pdbx_PDB_ins_code#ÍfÎfÏfÐfÑfÒfÓfÔfÕfÖfˆ The model number for the given angle This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intqnumb [+-]?[0-9]+ yesL_atom_site.pdbx_PDB_model_nums ipdbx_validate_planes1nt atom_site_atom_site.pdbx_PDB_model_numf#ØfÙfÚfÛfÜfÝfÞfßfàfáf¤ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_asym_idpdbx_validate_planes1den atom_sitest _atom_site.auth_asym_ida#ãfäfåfæfçfèféfêfëfìfíf¤ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_comp_idOpdbx_validate_planes1due atom_site Th_atom_site.auth_comp_idt#ïfðfñfòfófôfõföf÷føfùf£ Part of the identifier of the residue in which the plane is calculated This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_seq_idvepdbx_validate_planes1int atom_sitepdb_atom_site.auth_seq_idM_#ûfüfýfþfÿfgggggg— The value of _pdbx_validate_planes.id must uniquely identify each item in the PDBX_VALIDATE_PLANES list. This is an integer serial number.intnumb [+-]?[0-9]+yes#_pdbx_validate_planes_atom.plane_ide#gg g g g g] The value of the overall deviation from ideal plane for the atoms defining the plane.floatth_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyes_angstroms_squaredf#gggggg5 The type of plane - MAIN-CHAIN or SIDE-CHAIN atomsa iucodeteruchare.a)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes MAIN_CHAINSIDE_CHAIN??9*#ggggggg= Optional identifier of an atom site that defines the planecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_validate_planes_atomt r1 th atom_sitedat_atom_site.pdbx_PDB_ins_code#ggg g!g"g#g$g%g&g˜ The model number for an atom site defining the plane This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.pdbx_PDB_model_numpdbx_validate_planes_atomf1 atom_siteent_atom_site.pdbx_PDB_model_numnd #(g)g*g+g,g-g.g/g0g1g( The deviation from the plane per atomfloat_lanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yestangstroms_squaredth_#3g4g5g6g7g8g› Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category..codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label$_atom_site.auth_asym_id:pdbx_validate_planes_atomga1e atom_site_atom_site.auth_asym_id#:g;gg?g@gAgBgCgDg› Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*esyesamm_atom_site_auth_labelo_atom_site.auth_atom_idxpdbx_validate_planes_atom th1tom atom_siteato_atom_site.auth_atom_id#FgGgHgIgJgKgLgMgNgOgPg› Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyesmm_atom_site_auth_label_atom_site.auth_comp_idpdbx_validate_planes_atom1 atom_siteide_atom_site.auth_comp_id #RgSgTgUgVgWgXgYgZg[g\gš Part of the identifier of an atom site that defines the plane This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*fyesmm_atom_site_auth_label_atom_site.auth_seq_idpdbx_validate_planes_atomf1 atom_siteide_atom_site.auth_seq_idin#^g_g`gagbgcgdgegfggghg¡ The value of _pdbx_validate_planes_atom.id must uniquely identify each item in the PDBX_VALIDATE_PLANES_ATOM list. This is an integer serial number.tomintnumb [+-]?[0-9]+yes#jgkglgmgngN A pointer to _pdbx_validate_planes.id This is an integer serial number.y.intanumb [+-]?[0-9]+9yes-_pdbx_validate_planes.idpdbx_validate_planes_atom2pdbx_validate_planes_pdbx_validate_planes.id#pgqgrgsgtgugvgwgxgyg¶ Optional identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*o[_noto_atom_site.pdbx_PDB_ins_codepdbx_validate_rmsd_angle1sit atom_site_si_atom_site.pdbx_PDB_ins_code#{g|g}g~gg€gg‚gƒg„g· Optional identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noit_atom_site.pdbx_PDB_ins_codepdbx_validate_rmsd_angle2 atom_site_atom_site.pdbx_PDB_ins_code#†g‡gˆg‰gŠg‹gŒggŽgg¶ Optional identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.utcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_validate_rmsd_angle3 atom_site_atom_site.pdbx_PDB_ins_code#‘g’g“g”g•g–g—g˜g™gšg' The model number for the given angleiint numb [+-]?[0-9]+eyesr_atom_site.pdbx_PDB_model_numa-zpdbx_validate_rmsd_angle1ite atom_site_atom_site.pdbx_PDB_model_numval#œggžgŸg g¡g¢g£g¤g¥g… Value of the deviation (in degrees) from 6*REBI for the angle bounded by the three sites from the expected dictionary value.ne float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yesedegrees#§g¨g©gªg«g¬g The value of the bond angledbfloat_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#®g¯g°g±g²g³g´ Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_asym_idipdbx_validate_rmsd_angle1 de atom_site_atom_site.auth_asym_id#µg¶g·g¸g¹gºg»g¼g½g¾g¿g¨ identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*yesmm_atom_site_auth_labelI_atom_site.auth_asym_idpdbx_validate_rmsd_angle2 atom_site_atom_site.auth_asym_id#ÁgÂgÃgÄgÅgÆgÇgÈgÉgÊgËg´ Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_asym_idpdbx_validate_rmsd_angle3ite atom_sitene _atom_site.auth_asym_idr#ÍgÎgÏgÐgÑgÒgÓgÔgÕgÖg×g¸ Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesamm_atom_site_auth_label_atom_site.auth_atom_idpdbx_validate_rmsd_angle19]+ atom_site-9]_atom_site.auth_atom_idm#ÙgÚgÛgÜgÝgÞgßgàgágâgãgµ Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*m_ayestmm_atom_site_auth_label__atom_site.auth_atom_idlpdbx_validate_rmsd_angle2 atom_sitee.a_atom_site.auth_atom_id#ågægçgègégêgëgìgígîgïg´ Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcode!@char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eloyesomm_atom_site_auth_labelx_atom_site.auth_atom_idpdbx_validate_rmsd_angle3e.a atom_siteg_atom_site.auth_atom_id#ñgògógôgõgög÷gøgùgúgûg´ Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e.ayesmm_atom_site_auth_labelo_atom_site.auth_comp_idtpdbx_validate_rmsd_angle1g atom_siteg_atom_site.auth_comp_id#ýgþgÿghhhhhhhhµ Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.escodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dbxyeslmm_atom_site_auth_label_atom_site.auth_comp_idapdbx_validate_rmsd_angle2 atom_site_atom_site.auth_comp_id# h h h h hhhhhhh´ Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_labelr_atom_site.auth_comp_id pdbx_validate_rmsd_angle3 atom_site_atom_site.auth_comp_id#hhhhhhhhhhh³ Part of the identifier of the first of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*er yestmm_atom_site_auth_labelA_atom_site.auth_seq_iddepdbx_validate_rmsd_angle1!@# atom_siteo[__atom_site.auth_seq_id.p#!h"h#h$h%h&h'h(h)h*h+h´ Part of the identifier of the second of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bx_yesemm_atom_site_auth_label_atom_site.auth_seq_idpdbx_validate_rmsd_angle2 atom_site_atom_site.auth_seq_id#-h.h/h0h1h2h3h4h5h6h7h³ Part of the identifier of the third of the three atom sites that define the angle. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.lcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e yesEmm_atom_site_auth_label_atom_site.auth_seq_id'`pdbx_validate_rmsd_angle3 atom_siteDB__atom_site.auth_seq_idrm#9h:h;hh?h@hAhBhChž The value of _pdbx_validate_rmsd_angle.id must uniquely identify each item in the PDBX_VALIDATE_RMSD_ANGLE list. This is an integer serial number.+eintrnumb [+-]?[0-9]+eyes#EhFhGhHhIh¸ An optional identifier of the first of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label[0_atom_site.label_alt_id[pdbx_validate_rmsd_angle1g atom_siteg_atom_site.label_alt_id#KhLhMhNhOhPhQhRhShThUh¹ An optional identifier of the second of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* Pno imm_atom_site_labelth_atom_site.label_alt_idipdbx_validate_rmsd_angle2int atom_siteaut_atom_site.label_alt_idc#WhXhYhZh[h\h]h^h_h`hah¸ An optional identifier of the third of the three atoms that define the covalent angle. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* inoofmm_atom_site_labelto_atom_site.label_alt_idlpdbx_validate_rmsd_angle3om_ atom_site in_atom_site.label_alt_id#chdhehfhghhhihjhkhlhmh: A flag to indicate if the angle is between two residuesuline_siucharid/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noNg#ohphqhrhshth¼ Optional identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*dbxnorm_atom_site.pdbx_PDB_ins_codepdbx_validate_rmsd_bondm1g atom_siteg_atom_site.pdbx_PDB_ins_code#vhwhxhyhzh{h|h}h~hh½ Optional identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.Za-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e.anod_atom_site.pdbx_PDB_ins_codepdbx_validate_rmsd_bond2_si atom_site_atom_site.pdbx_PDB_ins_code#h‚hƒh„h…h†h‡hˆh‰hŠh& The model number for the given bonde int numb [+-]?[0-9]+ yest_atom_site.pdbx_PDB_model_numatepdbx_validate_rmsd_bond1 atom_site{}'_atom_site.pdbx_PDB_model_numest#ŒhhŽhhh‘h’h“h”h•hº Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.ofcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atayespmm_atom_site_auth_labeli_atom_site.auth_asym_id.pdbx_validate_rmsd_bond1(), atom_site$%?_atom_site.auth_asym_ido#—h˜h™hšh›hœhhžhŸh h¡h» Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atayespmm_atom_site_auth_labeli_atom_site.auth_asym_id.pdbx_validate_rmsd_bond2&<> atom_sitea-z_atom_site.auth_asym_id#£h¤h¥h¦h§h¨h©hªh«h¬h­h¾ Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.d atcodetochar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*er yestmm_atom_site_auth_labelS_atom_site.auth_atom_idpdbx_validate_rmsd_bond\1%A- atom_site_atom_site.auth_atom_idt#¯h°h±h²h³h´hµh¶h·h¸h¹h» Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. atcodet char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iteyesimm_atom_site_auth_label._atom_site.auth_atom_idpdbx_validate_rmsd_bondz2 atom_site_atom_site.auth_atom_id#»h¼h½h¾h¿hÀhÁhÂhÃhÄhÅhº Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.t codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_seyes mm_atom_site_auth_label_atom_site.auth_comp_id:pdbx_validate_rmsd_bond]1 atom_siteom__atom_site.auth_comp_idi#ÇhÈhÉhÊhËhÌhÍhÎhÏhÐhÑh» Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.fcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* inyesOmm_atom_site_auth_label_atom_site.auth_comp_id\pdbx_validate_rmsd_bond2 atom_siteaut_atom_site.auth_comp_id_#ÓhÔhÕhÖh×hØhÙhÚhÛhÜhÝh¹ Part of the identifier of the first of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.e acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesamm_atom_site_auth_labelr_atom_site.auth_seq_id@#pdbx_validate_rmsd_bondE1m_a atom_siteel_atom_site.auth_seq_id'`#ßhàháhâhãhähåhæhçhèhéhº Part of the identifier of the second of the two atom sites that define the covalent bond. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.PDcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_auth_label_atom_site.auth_seq_idpdbx_validate_rmsd_bond2 atom_site_atom_site.auth_seq_id#ëhìhíhîhïhðhñhòhóhôhõhf The value of the deviation from ideal for the defined covalent bond for the two atoms defined.<>float%A-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[yesx angstromsgle#÷høhùhúhûhüh The value of the bond lengthfloathnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoal angstromshis#þhÿhiiiiœ The value of _pdbx_validate_rmsd_bond.id must uniquely identify each item in the PDBX_VALIDATE_RMSD_BOND list. This is an integer serial number.intlnumb [+-]?[0-9]+yes#iiii iµ An optional identifier of the first of the two atoms that define the covalent bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.][_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*labnomm_atom_site_label_atom_site.label_alt_idpdbx_validate_rmsd_bond1_si atom_site_atom_site.label_alt_id# i i iiiiiiiii¶ An optional identifier of the second of the two atoms that define the covalent bond. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_labell _atom_site.label_alt_idtpdbx_validate_rmsd_bondh2t b atom_siteta _atom_site.label_alt_id.#iiiiiiiii i!i9 A flag to indicate if the bond is between two residuesulinetomuchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noN##i$i%i&i'i(i\ Optional identifier of the first of the two atom sites that define the close contact.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no;:_atom_site.pdbx_PDB_ins_codepdbx_validate_symm_contactx_1ode atom_sitedat_atom_site.pdbx_PDB_ins_code#*i+i,i-i.i/i0i1i2i3i] Optional identifier of the second of the two atom sites that define the close contact.nt codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*odeno_atom_site.pdbx_PDB_ins_codepdbx_validate_symm_contactto2bx_ atom_site_atom_site.pdbx_PDB_ins_code#5i6i7i8i9i:i;ii' The model number for the given angleeintonumb [+-]?[0-9]+iyeso_atom_site.pdbx_PDB_model_numITEpdbx_validate_symm_contactar1][_ atom_site!@#_atom_site.pdbx_PDB_model_num#@iAiBiCiDiEiFiGiHiIiº Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.eccodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ta yesomm_atom_site_auth_labeld_atom_site.auth_asym_idfpdbx_validate_symm_contact[_1)/\ atom_site-9*_atom_site.auth_asym_ida#KiLiMiNiOiPiQiRiSiTiUi» Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ityesnmm_atom_site_auth_labeli_atom_site.auth_asym_id pdbx_validate_symm_contact2;:" atom_site=*A_atom_site.auth_asym_id#WiXiYiZi[i\i]i^i_i`iai¾ Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.ecatcode achar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*is yesomm_atom_site_auth_label _atom_site.auth_atom_idpdbx_validate_symm_contact),1{}' atom_site0-9_atom_site.auth_atom_ida#cidieifigihiiijikilimi» Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.oatcode schar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*poiyesomm_atom_site_auth_labelA_atom_site.auth_atom_idepdbx_validate_symm_contact/\2%A- atom_site_atom_site.auth_atom_idt#oipiqirisitiuiviwixiyiº Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nteyessmm_atom_site_auth_labelM_atom_site.auth_comp_idpdbx_validate_symm_contact'`1a-z atom_site_atom_site.auth_comp_ida#{i|i}i~ii€ii‚iƒi„i…i» Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*to yesamm_atom_site_auth_label _atom_site.auth_comp_idpdbx_validate_symm_contact@#2-9* atom_siteesa_atom_site.auth_comp_idr#‡iˆi‰iŠi‹iŒiiŽiii‘i¹ Part of the identifier of the first of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.itecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_atyeshmm_atom_site_auth_labelt_atom_site.auth_seq_idarpdbx_validate_symm_contactA-1+-] atom_site_atom_site.auth_seq_id#“i”i•i–i—i˜i™iši›iœiiº Part of the identifier of the second of the two atom sites that define the close contact. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.encodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes[mm_atom_site_auth_label+_atom_site.auth_seq_idpdbx_validate_symm_contact2h atom_site_atom_site.auth_seq_id#Ÿi i¡i¢i£i¤i¥i¦i§i¨i©i< The value of the close contact for the two atoms defined.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms#«i¬i­i®i¯i°i¢ The value of _pdbx_validate_symm_contact.id must uniquely identify each item in the PDBX_VALIDATE_SYMM_CONTACT list. This is an integer serial number.intnumb [+-]?[0-9]+yes#²i³i´iµi¶iµ An optional identifier of the first of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt.id in the ATOM_SITE category.labcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_labelsi_atom_site.label_alt_idpdbx_validate_symm_contact1 atom_site_atom_site.label_alt_id#¸i¹iºi»i¼i½i¾i¿iÀiÁiÂi¶ An optional identifier of the second of the two atoms that define the close contact. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.l codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t bnoommm_atom_site_label.l_atom_site.label_alt_idpdbx_validate_symm_contact2 atom_sitei_atom_site.label_alt_id#ÄiÅiÆiÇiÈiÉiÊiËiÌiÍiÎi® The symmetry of the first of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes 1555#ÐiÑiÒiÓiÔiÕi¯ The symmetry of the second of the two atoms define the close contact. Symmetry defined in ORTEP style of 555 equal to unit cell with translations +-1 from 555 as 000linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeso1555#×iØiÙiÚiÛiÜi… Optional identifier of the residue This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.odecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_atom_site.pdbx_PDB_ins_codepdbx_validate_torsion T1num atom_site an_atom_site.pdbx_PDB_ins_code#ÞißiàiáiâiãiäiåiæiçiŠ The model number for the given residue This data item is a pointer to _atom_site.pdbx_PDB_model_num in the ATOM_SITE category.intnumb [+-]?[0-9]+tyese_atom_site.pdbx_PDB_model_numthapdbx_validate_torsiont. 1 da atom_siteter_atom_site.pdbx_PDB_model_num A#éiêiëiìiíiîiïiðiñiòiƒ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyesmm_atom_site_auth_label_atom_site.auth_asym_idtpdbx_validate_torsionf t1om  atom_sitefin_atom_site.auth_asym_idd#ôiõiöi÷iøiùiúiûiüiýiþiƒ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iyesmm_atom_site_auth_label_atom_site.auth_comp_idpdbx_validate_torsioni1 atom_sitehe _atom_site.auth_comp_idt#jjjjjjjjj j j‚ Part of the identifier of the residue This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.tocodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes9mm_atom_site_auth_labela_atom_site.auth_seq_idpdbx_validate_torsion1 atom_site_atom_site.auth_seq_id# j jjjjjjjjjj˜ The value of _pdbx_validate_torsion.id must uniquely identify each item in the PDBX_VALIDATE_TORSION list. This is an integer serial number.intnumb [+-]?[0-9]+yesa#jjjjj• The Phi value that for the residue that lies outside normal limits (in combination with the Psi value) with regards to the rammachandran plott ofloatm snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ayes degrees_180.0-180.0-180.0180.0180.0-180.0#jj j!j"j#j$j%j• The Psi value that for the residue that lies outside normal limits (in combination with the Phi value) with regards to the rammachandran plotfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yeshdegreesl180.0-180.0-180.0is 180.0180.0-180.0#'j(j)j*j+j,j-j.jO A text description of any special details of the current version.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ino_rcsb_version.details cif_rcsb.dic1.1)Includes new 3dem experimental data items P#0j1j2j3j4j5j6j7j8j9jC This data item is a pointer to _entry.id in the ENTRY category.>codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eltyeso_rcsb_version.entry_idbx cif_rcsb.dic1.1 _entry.idsit pdbx_version1eq_entry _entry.id#;jj?j@jAjBjCjDjEjFjGj˜ Major version number for this datablock: 3 - represents remediated data - 2 - current production data - intnumb [+-]?[0-9]+:yes`_rcsb_version.major_version[ cif_rcsb.dic1.1+3ato#IjJjKjLjMjNjOjPjQjRj› Minor version number for this datablock: An integer value which is incremented for each datablock revision. wintinumb [+-]?[0-9]+byes(_rcsb_version.minor_version0 cif_rcsb.dic1.115#TjUjVjWjXjYjZj[j\j]jg A date for the current version or revision. The date format is yyyy-mm-dd.X yyyy-mm-ddTAchar-[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9]yes_rcsb_version.revision_date cif_rcsb.dic1.1 2006-07-12#_j`jajbjcjdjejfjgjhj> Parameter file name in X-PLOR/CNS refinement.itlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no<>_ndb_xplor_file.param_file cif_rcsb.dic1.1bPARAM_NDBX_HIGH.DNAl#jjkjljmjnjojpjqjrjsjÊ This data item uniquely identifies a refinement within an entry. _pdbx_xplor_file.pdbx_refine_id can be used to distinguish the results of joint refinements.dalinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yese_ndb_xplor_file.pdbx_refine_id'` cif_rcsb.dic1.1_refine.pdbx_refine_id.lpdbx_xplor_filel1refineat_refine.pdbx_refine_id#ujvjwjxjyjzj{j|j}j~jj€jj Serial number.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*losyes _ndb_xplor_file.serial_noe o cif_rcsb.dic1.1r#ƒj„j…j†j‡jˆj‰jŠj= Topology file name in X-PLOR/CNS refinement.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hno o_ndb_xplor_file.topol_filene cif_rcsb.dic1.1y TOP_NDBX.DNA#ŒjjŽjjj‘j’j“j”j•j] A listing of the method or methods used to phase this structure.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*al yeso   abinitioaveragingdmisasisirisomorphousmadmirmirasmrsirsirase =‡:~‰vLˆAJ† phasing by ab initio methods phase improvement by averaging over multiple images of the structure phasing by direct methods phasing by iterative single-wavelength anomalous scattering phasing by iterative single-wavelength isomorphous replacement phasing beginning with phases calculated from an isomorphous structure phasing by multiple-wavelength anomalous dispersion phasing by multiple isomorphous replacement phasing by multiple isomorphous replacement with anomalous scattering phasing by molecular replacement phasing by single isomorphous replacement phasing by single isomorphous replacement with anomalous scattering#—j˜j™jšj›jœjjB A description of special aspects of the MAD phasing.catextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*inos#Ÿj j¡j¢j£jM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes  _entry.id of phasing_MADh1tementry to _entry.idseq#¥j¦j§j¨j©jªj«j¬j­j®j A description of the MAD phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MAD phasing program. intextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*jno#°j±j²j³j´jY _phasing_MAD.pdbx_R_cullis records R_cullis for MAD phasing.) wfloato tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?0no[0_phasing_MAD.pdbx_R_cullis cif_rcsb.dic1.1#¶j·j¸j¹jºj»j¼j½jv _phasing_MAD.pdbx_R_cullis_acentric records R_cullis using acentric data for MAD phasing. lfloatn cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomb#_phasing_MAD.pdbx_R_cullis_acentric[ cif_rcsb.dic1.1 #¿jÀjÁjÂjÃjÄjÅjÆjt _phasing_MAD.pdbx_R_cullis_centric records R_cullis using centric data for MAD phasing.floatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,no}'"_phasing_MAD.pdbx_R_cullis_centric cif_rcsb.dic1.1#ÈjÉjÊjËjÌjÍjÎjÏjV _phasing_MAD.pdbx_R_kraut records R_kraut for MAD phasing.float itnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no/\_phasing_MAD.pdbx_R_kraut cif_rcsb.dic1.1_#ÑjÒjÓjÔjÕjÖj×jØjs _phasing_MAD.pdbx_R_kraut_acentric records R_kraut using acentric data for MAD phasing.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno "_phasing_MAD.pdbx_R_kraut_acentric  cif_rcsb.dic1.1#ÚjÛjÜjÝjÞjßjàjájq _phasing_MAD.pdbx_R_kraut_centric records R_kraut using centric data for MAD phasing. floator numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno !_phasing_MAD.pdbx_R_kraut_centric cif_rcsb.dic1.1-#ãjäjåjæjçjèjéjêj† _phasing_MAD.pdbx_anom_scat_method records the method used to locate anomalous scatterers for MAD phasing.urtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yyyno"_phasing_MAD.pdbx_anom_scat_method9] cif_rcsb.dic1.1#ìjíjîjïjðjñjòjóji _phasing_MAD.pdbx_d_res_high records the highest resolution for MAD phasing. floatr fnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?{no+=_phasing_MAD.pdbx_d_res_high cif_rcsb.dic1.1#õjöj÷jøjùjújûjüjg _phasing_MAD.pdbx_d_res_low records the lowest resolution for MAD phasing.dfloatfinnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snohe_phasing_MAD.pdbx_d_res_lowe cif_rcsb.dic1.1#þjÿjkkkkkk_ _phasing_MAD.pdbx_fom records the figure of merit for MAD phasing.xfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_phasing_MAD.pdbx_fomj cif_rcsb.dic1.1 #kk k k k k kk} _phasing_MAD.pdbx_fom_acentric records the figure of merit using acentric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno_phasing_MAD.pdbx_fom_acentric&< cif_rcsb.dic1.1h#kkkkkkkk{ _phasing_MAD.pdbx_fom_centric records the figure of merit using centric data for MAD phasing. floate mnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_phasing_MAD.pdbx_fom_centric-9* cif_rcsb.dic1.1#kkkkkkk k[ _phasing_MAD.pdbx_loc records lack of closure for MAD phasing. floatvemnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno _phasing_MAD.pdbx_locby  cif_rcsb.dic1.1 #"k#k$k%k&k'k(k)kx _phasing_MAD.pdbx_loc_acentric records lack of closure using acentric data for MAD phasing.floatng numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _phasing_MAD.pdbx_loc_acentric-w cif_rcsb.dic1.1 #+k,k-k.k/k0k1k2kv _phasing_MAD.pdbx_loc_centric records lack of closure using centric data for MAD phasing. floatby numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno _phasing_MAD.pdbx_loc_centricy s cif_rcsb.dic1.1 #4k5k6k7k8k9k:k;kh _phasing_MAD.pdbx_loc records the number of data sets used for MAD phasing.intAnumb [+-]?[0-9]+no"_phasing_MAD.pdbx_number_data_sets-9 cif_rcsb.dic1.1#=k>k?k@kAkBkCkDk[ _phasing_MAD.pdbx_power records phasing power for MAD phasing.rfloat.;:numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoem_phasing_MAD.pdbx_poweri cif_rcsb.dic1.1#FkGkHkIkJkKkLkMkx _phasing_MAD.pdbx_power_acentric records phasing power using acentric data for MAD phasing.floatd, numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nots _phasing_MAD.pdbx_power_acentric cif_rcsb.dic1.1a#OkPkQkRkSkTkUkVkv _phasing_MAD.pdbx_power_centric records phasing power using centric data for MAD phasing.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno _phasing_MAD.pdbx_power_centric cif_rcsb.dic1.1(#XkYkZk[k\k]k^k_kn _phasing_MAD.pdbx_reflns records the number of reflections used for MAD phasing.intnumb [+-]?[0-9]+ no_M_phasing_MAD.pdbx_reflns cif_rcsb.dic1.1 #akbkckdkekfkgkhk{ _phasing_MAD.pdbx_reflns_acentric records the number of acentric reflections for MAD phasing.intnumb [+-]?[0-9]+no!_phasing_MAD.pdbx_reflns_acentric cif_rcsb.dic1.1_#jkkklkmknkokpkqky _phasing_MAD.pdbx_reflns_centric records the number of centric reflections for MAD phasing..1intnumb [+-]?[0-9]+no _phasing_MAD.pdbx_reflns_centric cif_rcsb.dic1.1#sktkukvkwkxkykzkr This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_MAD_expt.idphasing_MAD_clust1phasing_MAD_expt_phasing_MAD_expt.id#|k}k~kk€kk‚kƒk„k…k" The value of _phasing_MAD_clust.id must, together with _phasing_MAD_clust.expt_id, uniquely identify a record in the PHASING_MAD_CLUST list. Note that this item need not be a number; it can be any unique identifier.phlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ayesa_phasing_MAD_set.clust_id_phasing_MAD_ratio.clust_id#‡kˆk‰kŠk‹kŒkC The number of data sets in this cluster of data sets.intnumb [+-]?[0-9]+no#Žkkk‘k’k Definition...float;:"numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno#”k•k–k—k˜k Definition... floatasinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nooa#šk›kœkkžkr The difference between two independent determinations of _phasing_MAD_expt.delta_phi.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnost# k¡k¢k£k¤ký The phase difference between F~t~(h), the structure factor due to normal scattering from all atoms, and F~a~(h), the structure factor due to normal scattering from only the anomalous scatterers.D.pfloatds numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)[!_phasing_MAD_expt.delta_phi_sigma][+associated_esd#¦k§k¨k©kªk«k¬kt The standard uncertainty (estimated standard deviation) of _phasing_MAD_expt.delta_phi.floatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno((_phasing_MAD_expt.delta_phi0associated_value#®k¯k°k±k²k³k´k The value of _phasing_MAD_expt.id must uniquely identify each record in the PHASING_MAD_EXPT list.tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iyes_phasing_MAD_clust.expt_id_phasing_MAD_set.expt_id_phasing_MAD_ratio.expt_id#¶k·k¸k¹kºk»k' The mean figure of merit.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno #½k¾k¿kÀkÁkM The number of clusters of data sets in this phasing experiment.kintnumb [+-]?[0-9]+no#ÃkÄkÅkÆkÇkt This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesb_phasing_MAD_clust.idkphasing_MAD_ratio1kphasing_MAD_clust_phasing_MAD_clust.id#ÉkÊkËkÌkÍkÎkÏkÐkÑkÒkÈ The lowest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the highest resolution.floatknumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#ÔkÕkÖk×kØkÈ The highest value for the interplanar spacings for the reflection data used for the comparison of Bijvoet differences. This is called the lowest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoin#ÚkÛkÜkÝkÞkr This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_MAD_expt.idphasing_MAD_rationtr2s pphasing_MAD_expt_phasing_MAD_expt.id#àkákâkãkäkåkækçkèkékk The root-mean-square Bijvoet difference at one wavelength for all reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_M#ëkìkíkîkïk The root-mean-square Bijvoet difference at one wavelength for centric reflections. This would be equal to zero for perfect data and thus serves as an estimate of the noise in the anomalous signals.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nons#ñkòkókôkõk| The root-mean-square dispersive Bijvoet difference between two wavelengths for all reflections.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no r#÷køkùkúkûkx This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eyes _phasing_MAD_set.wavelengthDphasing_MAD_ratio3phasing_MAD_set_phasing_MAD_set.wavelengths#ýkþkÿklllllllx This data item is a pointer to _phasing_MAD_set.wavelength in the PHASING_MAD_SET category.floatNG_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Zyes_phasing_MAD_set.wavelengthpphasing_MAD_ratiolus4phasing_MAD_set__phasing_MAD_set.wavelength#l l l l l lllllt This data item is a pointer to _phasing_MAD_clust.id in the PHASING_MAD_CLUST category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yest_phasing_MAD_clust.id; iphasing_MAD_set 1 iphasing_MAD_clust_phasing_MAD_clust.id"&<#llllllllll³ The lowest value for the interplanar spacings for the reflection data used for this set of data. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#ll l!l"l³ The highest value for the interplanar spacings for the reflection data used for this set of data. This is called the lowest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#$l%l&l'l(lr This data item is a pointer to _phasing_MAD_expt.id in the PHASING_MAD_EXPT category.enlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesa_phasing_MAD_expt.idphasing_MAD_set02][0phasing_MAD_expt_phasing_MAD_expt.id#*l+l,l-l.l/l0l1l2l3lf The f'' component of the anomalous scattering factor for this wavelength.rofloatandnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono #5l6l7l8l9le The f' component of the anomalous scattering factor for this wavelength.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #;ll?lL record the type of heavy atoms which produce anomolous singal.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*kno_phasing_MAD_set.pdbx_atom_type cif_rcsb.dic1.1#AlBlClDlElFlGlHlF record the refined f_double_prime (not from experiment).\{floatA-ZnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no_M,_phasing_MAD_set.pdbx_f_double_prime_refined cif_rcsb.dic1.1#JlKlLlMlNlOlPlQl? record the refined f_prime (not from experiment).+floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no%_phasing_MAD_set.pdbx_f_prime_refined cif_rcsb.dic1.1u#SlTlUlVlWlXlYlZlh This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*iyes _phasing_set.idUphasing_MAD_sete3har phasing_set;_phasing_set.idZ#\l]l^l_l`lalblcldlelA The wavelength at which this data set was measured.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyesl_phasing_MAD_ratio.wavelength_1_phasing_MAD_ratio.wavelength_2d #glhliljlklllL A descriptor for this wavelength in this cluster of data sets.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nopeakremoteascending edge???i#nlolplqlrlsltlž The mean value of the figure of merit m for all reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gnoid0.00.0D_.0.0#vlwlxlylzl{l|l§ The mean value of the figure of merit m for the acentric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoio0.00.0eq.0.0#~ll€ll‚lƒl„l¦ The mean value of the figure of merit m for the centric reflections phased in the native data set. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.([float([enumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#†l‡lˆl‰lŠl‹lŒlà The lowest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0#Žlll‘l’l“l”l•là The highest value in angstroms for the interplanar spacings for the reflection data used for the native data set. This is called the lowest resolution.sfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0#—l˜l™lšl›lœllžle A description of special aspects of the isomorphous-replacement phasing.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hasnous# l¡l¢l£l¤lM This data item is a pointer to _entry.id in the ENTRY category.tercodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*of yesi _entry.id  phasing_MIRo1entry _entry.id?((#¦l§l¨l©lªl«l¬l­l®l¯l  A description of the MIR phasing method applied to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the MIR phasing program.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#±l²l³l´lµlH The number of derivatives used in this phasing experiment.intgnumb [+-]?[0-9]+_no#·l¸l¹lºl»lL The total number of reflections phased in the native data set.int numb [+-]?[0-9]+tnos 00 w.0#½l¾l¿lÀlÁlÂlÃl^ The number of acentric reflections phased in the native data set.intnumb [+-]?[0-9]+enoan00ri.0th#ÅlÆlÇlÈlÉlÊlËl] The number of centric reflections phased in the native data set.intnumb [+-]?[0-9]+no 00rd.0ea#ÍlÎlÏlÐlÑlÒlÓlf Criterion used to limit the reflections used in the phasing calculations.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no > 4 \s(I)ord#ÕlÖl×lØlÙlÚlÛlZ Residual factor R~cullis,acen~ for acentric reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for acentric reflections, which is how it is used in this data item. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis,acen~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. floatelenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9no0-0.00.0[0.0.0#ÝlÞlßlàlálâlãl Residual factor R~cullis,ano~ for anomalous reflections for this derivative. The Cullis R factor was originally defined only for centric reflections. It is, however, also a useful statistical measure for anomalous reflections, which is how it is used in this data item. This is tabulated for acentric terms. A value less than 1.0 means there is some contribution to the phasing from the anomalous data. sum |Fph+~obs~Fph-~obs~ - Fh+~calc~ - Fh-~calc~| R~cullis,ano~ = ------------------------------------------------ sum|Fph+~obs~ - Fph-~obs~| Fph+~obs~ = the observed positive Friedel structure-factor amplitude for the derivative Fph-~obs~ = the observed negative Friedel structure-factor amplitude for the derivative Fh+~calc~ = the calculated positive Friedel structure-factor amplitude from the heavy-atom model Fh-~calc~ = the calculated negative Friedel structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no-90.00.0[0.0.0#ålælçlèlélêlëlV Residual factor R~cullis~ for centric reflections for this derivative. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.tefloatngsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nod 0.00.0ti.0.0#ílîlïlðlñlòlól² The lowest value for the interplanar spacings for the reflection data used for this derivative. This is called the highest resolution.hifloatn anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hyest angstroms 0.00.0he.0.0#õlöl÷lølùlúlûlül³ The highest value for the interplanar spacings for the reflection data used for this derivative. This is called the lowest resolution. floatescnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms][ 0.00.0}'.0.0#þlÿlmmmmmmË The data set that was treated as the derivative in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category.tlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set.idphasing_MIR_der1 phasing_set_phasing_set.id#mm m m m m mmmm A description of special aspects of this derivative, its data, its solution or its use in phasing.dtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* sino #mmmmmä The value of _phasing_MIR_der.id must uniquely identify a record in the PHASING_MIR_DER list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_MIR_der_refln.der_id_phasing_MIR_der_shell.der_id_phasing_MIR_der_site.der_id KAu(CN)2K2HgI4_anomK2HgI4_isoal ???n#mmmmmmmmÇ The data set that was treated as the native in this experiment. This data item is a pointer to _phasing_set.id in the PHASING_SET category. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set.idphasing_MIR_der2l phasing_set_phasing_set.id#!m"m#m$m%m&m'm(m)m*m@ The number of heavy-atom sites in this derivative.intdnumb [+-]?[0-9]+no#,m-m.m/m0m2 record R_cullis for each derivative. floatulanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no_phasing_MIR_der.pdbx_R_cullis cif_rcsb.dic1.1#2m3m4m5m6m7m8m9mM record R_kraut obtained from all data data for each derivative. floatR fnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enous_phasing_MIR_der.pdbx_R_krautre  cif_rcsb.dic1.1 #;mm?m@mAmBmM record R_kraut obtained from acentric data for each derivative.ph~float~| numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noh~&_phasing_MIR_der.pdbx_R_kraut_acentric o cif_rcsb.dic1.1 #DmEmFmGmHmImJmKmL record R_kraut obtained from centric data for each derivative.floatPernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no. %_phasing_MIR_der.pdbx_R_kraut_centricloa cif_rcsb.dic1.19#MmNmOmPmQmRmSmTm` record figure of merit obtained from all data for each derivative.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nove_phasing_MIR_der.pdbx_fomcto cif_rcsb.dic1.1o#VmWmXmYmZm[m\m]me record figure of merit obtained from acentric data for each derivative.lesfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno "_phasing_MIR_der.pdbx_fom_acentricph cif_rcsb.dic1.1 #_m`mambmcmdmemfmd record figure of merit obtained from centric data for each derivative.floatvatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no !_phasing_MIR_der.pdbx_fom_centric  cif_rcsb.dic1.1a#hmimjmkmlmmmnmom` record lack of closure obtained from all data for each derivative.floatm inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,no. _phasing_MIR_der.pdbx_loc  cif_rcsb.dic1.1r#qmrmsmtmumvmwmxme record lack of closure obtained from acentric data for each derivative.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no "_phasing_MIR_der.pdbx_loc_acentricc  cif_rcsb.dic1.1 #zm{m|m}m~mm€mmd record lack of closure obtained from centric data for each derivative.floattornumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?uno !_phasing_MIR_der.pdbx_loc_centric  cif_rcsb.dic1.1 #ƒm„m…m†m‡mˆm‰mŠm7 record phasing power for each derivative.sfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no-3_phasing_MIR_der.pdbx_power cif_rcsb.dic1.10#ŒmmŽmmm‘m’m“mD record number of reflections used for each derivative.intnumb [+-]?[0-9]+tno t_phasing_MIR_der.pdbx_reflns cif_rcsb.dic1.1 #•m–m—m˜m™mšm›mœm’ The mean phasing power P for acentric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of this derivative Fph~calc~ = the calculated structure-factor amplitude of this derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no s0.00.0d .0.0#žmŸm m¡m¢m£m¤m The mean phasing power P for centric reflections for this derivative. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.noiq0.00.0 .0.0#¦m§m¨m©mªm«m¬md The number of acentric reflections used in phasing for this derivative.intfnumb [+-]?[0-9]+.nosi00e..0#®m¯m°m±m²m³m´me The number of anomalous reflections used in phasing for this derivative.ed intvnumb [+-]?[0-9]+mno 00da.0oi#¶m·m¸m¹mºm»m¼mc The number of centric reflections used in phasing for this derivative.aintnumb [+-]?[0-9]+no00.0#¾m¿mÀmÁmÂmÃmÄme Criteria used to limit the reflections used in the phasing calculations.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no  > 4 \s(I)R_c#ÆmÇmÈmÉmÊmËmÌml The calculated value of the structure factor for this derivative, in electrons.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nore electronsine _phasing_MIR_der_refln.F_calc_auconversion_arbitrary#ÎmÏmÐmÑmÒmÓmÔmÕmr The calculated value of the structure factor for this derivative, in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anode arbitrary_phasing_MIR_der_refln.F_calc+)[conversion_arbitrary#×mØmÙmÚmÛmÜmÝmÞmj The measured value of the structure factor for this derivative, in electrons.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnomb electrons+)[# _phasing_MIR_der_refln.F_meas_sigma_phasing_MIR_der_refln.F_meas_auaassociated_esdconversion_arbitraryf_esd#àmámâmãmämåmæmçmèmp The measured value of the structure factor for this derivative, in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrarypdb&_phasing_MIR_der_refln.F_meas_sigma_au_phasing_MIR_der_refln.F_measassociated_esdconversion_arbitraryesd#êmëmìmímîmïmðmñmòm„ The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas, in electrons.floatpdbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons&_phasing_MIR_der_refln.F_meas_phasing_MIR_der_refln.F_meas_sigma_auassociated_valueconversion_arbitrary#ômõmöm÷mømùmúmûm The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_refln.F_meas_au, in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nore arbitraryure #_phasing_MIR_der_refln.F_meas_au_phasing_MIR_der_refln.F_meas_sigmaassociated_valueconversion_arbitrary#ýmþmÿmnnnnn· The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * cos(alphah~calc~) A~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the calculated phase from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.tfloatntnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noic#nnn n n· The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection for this derivative. -2.0 * (Fp~obs~^2^ + Fh~calc~^2^ - Fph~obs~^2^) * Fp~obs~ * sin(alphah~calc~) B~iso~ = ----------------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143. floatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono # n nnnn› The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection for this derivative. -Fp~obs~^2^ * [sin(alphah~calc~)^2^ - cos(alphah~calc~)^2^] C~iso~ = ------------------------------------ E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#nnnnnª The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection for this derivative. -2.0 * Fp~obs~^2^ * sin(alphah~calc~)^2^ * cos(alphah~calc~)^2^ D~iso~ = ---------------------------------------- E^2^ E = (Fph~obs~ - Fp~obs~ - Fh~calc~)^2^ for centric reflections = [(Fph~obs~ - Fp~obs~) * 2^1/2^ - Fh~calc~]^2^ for acentric reflections Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model alphah~calc~ = the phase calculated from the heavy-atom model This coefficient appears in the expression for the phase probability of each isomorphous derivative: P~i~(alpha) = exp[k + A * cos(alpha) + B * sin(alpha) + C * cos(2 * alpha) + D * sin(2 * alpha)] Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.vefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#nnnnnp This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes _phasing_MIR_der.idnphasing_MIR_der_reflnion1 phasing_MIR_derr_phasing_MIR_der.id.#nn n!n"n#n$n%n&n'nE Miller index h for this reflection for this derivative.inttnumb [+-]?[0-9]+yes_phasing_MIR_der_refln.index_k_phasing_MIR_der_refln.index_l miller_index#)n*n+n,n-n.n/nE Miller index k for this reflection for this derivative.int[numb [+-]?[0-9]++yes+_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_l miller_index#1n2n3n4n5n6n7nE Miller index l for this reflection for this derivative.int numb [+-]?[0-9]+iyesa_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_k miller_index#9n:n;nn?n The calculated value of the structure-factor phase based on the heavy-atom model for this derivative in degrees.~ -float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?~noobdegreesF#AnBnCnDnEnFnh This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ayesr_phasing_set.id phasing_MIR_der_refln fr2avy phasing_set _phasing_set.idh#HnInJnKnLnMnNnOnPnQnd Residual factor R~cullis~ for centric reflections for this derivative in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?~noob0.00.0 .0.0#SnTnUnVnWnXnYn¶ Residual factor R~kraut~ for general reflections for this derivative in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424.* float) +numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno 0.00.0B2.0.0#[n\n]n^n_n`nan¼ The lowest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the highest resolution.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lyes  angstroms 0.00.0(a.0.0#cndnenfngnhninjn» The highest value for the interplanar spacings for the reflection data for this derivative in this shell. This is called the lowest resolution.cfloattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? yes  angstroms 0.00.0bs.0.0#lnmnnnonpnqnrnsnp This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yess_phasing_MIR_der.idyphasing_MIR_der_shellve:1 phasing_MIR_derk_phasing_MIR_der.id(#unvnwnxnynzn{n|n}n~n The mean value of the figure of merit m for reflections for this derivative in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct int is taken over the range alpha = 0 to 2 pi.on floatvatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0os.0.0#€nn‚nƒn„n…n†nm The mean heavy-atom amplitude for reflections for this derivative in this shell. =float FpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0he.0.0#ˆn‰nŠn‹nŒnnŽnÁ The mean lack-of-closure error loc for reflections for this derivative in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no E0.00.0 .0.0#n‘n’n“n”n•n–n record R Cullis obtained from acentric data for each derivative, but broken into resolution shellsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Ino c-_phasing_MIR_der_shell.pdbx_R_cullis_acentric"&< cif_rcsb.dic1.1#˜n™nšn›nœnnžnŸn~ record R Cullis obtained from centric data for each derivative, but broken into resolution shellsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno-],_phasing_MIR_der_shell.pdbx_R_cullis_centric cif_rcsb.dic1.1n#¡n¢n£n¤n¥n¦n§n¨n~ record R Kraut obtained from acentric data for each derivative, but broken into resolution shellsfloat]++numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_i,_phasing_MIR_der_shell.pdbx_R_kraut_acentric cif_rcsb.dic1.1#ªn«n¬n­n®n¯n°n±n} record R Kraut obtained from centric data for each derivative, but broken into resolution shellsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no+_phasing_MIR_der_shell.pdbx_R_kraut_centric  cif_rcsb.dic1.1o#³n´nµn¶n·n¸n¹nºn† record figure of merit obtained from acentric data for each derivative, but broken into resolution shellsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no (_phasing_MIR_der_shell.pdbx_fom_acentric cif_rcsb.dic1.1S#¼n½n¾n¿nÀnÁnÂnÃn… record figure of merit obtained from centric data for each derivative, but broken into resolution shellsfloatnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoll'_phasing_MIR_der_shell.pdbx_fom_centric  cif_rcsb.dic1.1 #ÅnÆnÇnÈnÉnÊnËnÌn† record lack of closure obtained from acentric data for each derivative, but broken into resolution shells floatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no~c(_phasing_MIR_der_shell.pdbx_loc_acentric cif_rcsb.dic1.1 #ÎnÏnÐnÑnÒnÓnÔnÕn… record lack of closure obtained from centric data for each derivative, but broken into resolution shellsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no '_phasing_MIR_der_shell.pdbx_loc_centric cif_rcsb.dic1.1#×nØnÙnÚnÛnÜnÝnÞn„ record phasing power obtained from acentric data for each derivative, but broken into resolution shellsfloat---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enotu*_phasing_MIR_der_shell.pdbx_power_acentric  cif_rcsb.dic1.1~#ànánânãnänånænçnƒ record phasing power obtained from centric data for each derivative, but broken into resolution shells float.* numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno9])_phasing_MIR_der_shell.pdbx_power_centric0.0 cif_rcsb.dic1.1#énênënìnínînïnðn‹ record number of acentric reflections used for phasing for each derivative, but broken into resolution shellsginttnumb [+-]?[0-9]+bno((+_phasing_MIR_der_shell.pdbx_reflns_acentric+ cif_rcsb.dic1.1#ònónônõnön÷nønùnŠ record number of centric reflections used for phasing for each derivative, but broken into resolution shellstifloathisnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no*_phasing_MIR_der_shell.pdbx_reflns_centric([ cif_rcsb.dic1.1 #ûnünýnþnÿnoool The mean of the phase values for reflections for this derivative in this shell.float_MInumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no.;#ooooo• The mean phasing power P for reflections for this derivative in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections][0float][+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0# o o o oooo6 The number of reflections in this shell.intnumb [+-]?[0-9]+0no[000[+.0#oooooooj Isotropic displacement parameter for this heavy-atom site in this derivative.nsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no F angstromsser_phasing_MIR_der_site.B_iso_esd associated_esd esd #oooooo o!o"ot The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.B_iso.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_phasing_MIR_der_site.B_isoassociated_value#$o%o&o'o(o)o*o+o# The x coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoor angstroms _phasing_MIR_der_site.Cartn_y_phasing_MIR_der_site.Cartn_z!_phasing_MIR_der_site.Cartn_x_esd9]+associated_esd[+cartesian_coordinateesdg#-o.o/o0o1o2o3o4o5o6o7ov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_x.c float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno(( angstroms]*[!!_phasing_MIR_der_site.Cartn_y_esd_phasing_MIR_der_site.Cartn_z_esder_phasing_MIR_der_site.Cartn_xif_associated_valuecartesian_coordinate_esd#9o:o;oo?o@oAoBo# The y coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.ofloatnnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms_phasing_MIR_der_site.Cartn_x_phasing_MIR_der_site.Cartn_znt!_phasing_MIR_der_site.Cartn_y_esdve,associated_esdutcartesian_coordinateesdb#DoEoFoGoHoIoJoKoLoMoNov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_y.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnor  angstroms !!_phasing_MIR_der_site.Cartn_x_esd_phasing_MIR_der_site.Cartn_z_esd_phasing_MIR_der_site.Cartn_y)([associated_valuecartesian_coordinate_esd#PoQoRoSoToUoVoWoXoYo# The z coordinate of this heavy-atom position in this derivative specified as orthogonal angstroms. The orthogonal Cartesian axes are related to the cell axes as specified by the description given in _atom_sites.Cartn_transform_axes.efloat)? numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstromsn_phasing_MIR_der_site.Cartn_x_phasing_MIR_der_site.Cartn_y!_phasing_MIR_der_site.Cartn_z_esdassociated_esdrecartesian_coordinateesdr#[o\o]o^o_o`oaobocodoeov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.Cartn_z.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms!!_phasing_MIR_der_site.Cartn_x_esd_phasing_MIR_der_site.Cartn_y_esdda_phasing_MIR_der_site.Cartn_z, bassociated_valuecartesian_coordinate_esd#gohoiojokolomonooopo¶ This data item is a pointer to _atom_type.symbol in the ATOM_TYPE category. The scattering factors referenced via this data item should be those used in the refinement of the heavy-atom data; in some cases this is the scattering factor for the single heavy atom, in other cases these are the scattering factors for an atomic cluster.ngcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nyes#rosotouovop This data item is a pointer to _phasing_MIR_der.id in the PHASING_MIR_DER category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*gyese_phasing_MIR_der.idphasing_MIR_der_site1phasing_MIR_der_phasing_MIR_der.id#xoyozo{o|o}o~oo€ooF A description of special aspects of the derivative site.eltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*9]+no[++'binds to His 117minor site obtained from difference Fouriersame as site 2 in the K2HgI4 derivative???#ƒo„o…o†o‡oˆo‰o‡ The x coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_a.-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_phasing_MIR_der_site.fract_y_phasing_MIR_der_site.fract_z!_phasing_MIR_der_site.fract_x_esd meassociated_esd rfractional_coordinatee esd #‹oŒooŽooo‘o’o“o”ov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_x.ivfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noat!!_phasing_MIR_der_site.fract_y_esd_phasing_MIR_der_site.fract_z_esdth_phasing_MIR_der_site.fract_xom associated_valuefractional_coordinate_esdlec#–o—o˜o™ošo›oœoožo‡ The y coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_b.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bno-]_phasing_MIR_der_site.fract_x_phasing_MIR_der_site.fract_z!_phasing_MIR_der_site.fract_y_esdassociated_esdfractional_coordinateesd# o¡o¢o£o¤o¥o¦o§o¨o©ov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_y.floatdernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!!_phasing_MIR_der_site.fract_x_esd_phasing_MIR_der_site.fract_z_esd_phasing_MIR_der_site.fract_y Thassociated_valuefractional_coordinate_esd #«o¬o­o®o¯o°o±o²o³o‡ The z coordinate of this heavy-atom position in this derivative specified as a fraction of _cell.length_c.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noTh_phasing_MIR_der_site.fract_x_phasing_MIR_der_site.fract_y !_phasing_MIR_der_site.fract_z_esdhe associated_esdxefractional_coordinateto esde#µo¶o·o¸o¹oºo»o¼o½o¾ov The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.fract_z.phfloat_sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noco!!_phasing_MIR_der_site.fract_x_esd_phasing_MIR_der_site.fract_y_esd_phasing_MIR_der_site.fract_zassociated_valuefractional_coordinate_esd #ÀoÁoÂoÃoÄoÅoÆoÇoÈo¶ The value of _phasing_MIR_der_site.id must uniquely identify each site in each derivative in the PHASING_MIR_DER_SITE list. The atom identifiers need not be unique over all sites in all derivatives; they need only be unique for each site in each derivative. Note that this item need not be a number; it can be any unique identifier.Thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesa#ÊoËoÌoÍoÎo  The fraction of the atom type present at this heavy-atom site in a given derivative. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.derfloat_esnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.00.00.0.0.0#ÐoÑoÒoÓoÔoÕoÖo×oÐ The relative anomalous occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.float_phnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno'_phasing_MIR_der_site.occupancy_anom_suassociated_esdesd#ÙoÚoÛoÜoÝoÞoßoào} The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_anom.tedfloataxenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?xno$_phasing_MIR_der_site.occupancy_anomassociated_value#âoãoäoåoæoçoèoÕ The relative real isotropic occupancy of the atom type present at this heavy-atom site in a given derivative. This atom occupancy will probably be on an arbitrary scale.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noha&_phasing_MIR_der_site.occupancy_iso_suassociated_esd-9esd-#êoëoìoíoîoïoðoño| The standard uncertainty (estimated standard deviation) of _phasing_MIR_der_site.occupancy_iso.floatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#_phasing_MIR_der_site.occupancy_isomassociated_value#óoôoõoöo÷oøoùo’ The mean value of the figure of merit m for reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~alpha~ = the probability that the phase angle alpha is correct the integral is taken over the range alpha = 0 to 2 pi.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noto0.00.0id.0.0#ûoüoýoþoÿopp“ The mean value of the figure of merit m for acentric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enori0.00.0.0.0#pppppp p’ The mean value of the figure of merit m for centric reflections in this shell. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct the integral is taken over the range alpha = 0 to 2 pi._cfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0# p p pppppB Residual factor R~cullis~ for centric reflections in this shell. sum| |Fph~obs~ +/- Fp~obs~| - Fh~calc~ | R~cullis~ = ---------------------------------------- sum|Fph~obs~ - Fp~obs~| Fp~obs~ = the observed structure-factor amplitude of the native Fph~obs~ = the observed structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections Ref: Cullis, A. F., Muirhead, H., Perutz, M. F., Rossmann, M. G. & North, A. C. T. (1961). Proc. R. Soc. London Ser. A, 265, 15-38. floatl_cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#ppppppp” Residual factor R~kraut~ for general reflections in this shell. sum|Fph~obs~ - Fph~calc~| R~kraut~ = ------------------------- sum|Fph~obs~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections Ref: Kraut, J., Sieker, L. C., High, D. F. & Freer, S. T. (1962). Proc. Natl Acad. Sci. USA, 48, 1417-1424. float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoct0.00.0ng.0.0#ppppp p!pÏ The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.floatl_cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0##p$p%p&p'p(p)p*pÏ The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. Note that the resolution limits of shells in the items _phasing_MIR_shell.d_res_high and _phasing_MIR_shell.d_res_low are independent of the resolution limits of shells in the items _reflns_shell.d_res_high and _reflns_shell.d_res_low.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyest angstromsis 0.00.0 .0.0#,p-p.p/p0p1p2p3pž The mean lack-of-closure error loc for reflections in this shell. loc = sum|Fph~obs~ - Fph~calc~| Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative sum is taken over the specified reflections pfloats hnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnobi0.00.0.0.0#5p6p7p8p9p:p;pM The mean of the phase values for all reflections in this shell.floatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nost#=p>p?p@pApK record R_Cullis from from acentric reflection for each shell.floatMIRnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no)_phasing_MIR_shell.pdbx_R_cullis_acentric cif_rcsb.dic1.1#CpDpEpFpGpHpIpJpJ record R_Cullis from from centric reflection for each shell.lefloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no(_phasing_MIR_shell.pdbx_R_cullis_centric cif_rcsb.dic1.1#LpMpNpOpPpQpRpSpJ record R_kraut from from acentric reflection for each shell.onfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[(_phasing_MIR_shell.pdbx_R_kraut_acentric cif_rcsb.dic1.1r#UpVpWpXpYpZp[p\pI record R_Kraut from from centric reflection for each shell.of float menumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pnoda'_phasing_MIR_shell.pdbx_R_kraut_centric- cif_rcsb.dic1.1 #^p_p`papbpcpdpepM record lack of closure from acentric reflection for each shell.[0-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no$_phasing_MIR_shell.pdbx_loc_acentric cif_rcsb.dic1.1#gphpipjpkplpmpnpL record lack of closure from centric reflection for each shell.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Pnopr#_phasing_MIR_shell.pdbx_loc_centric  cif_rcsb.dic1.1 #ppqprpsptpupvpwpK record phasing power from acentric reflection for each shell.floatpnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no&_phasing_MIR_shell.pdbx_power_acentricme cif_rcsb.dic1.1 #ypzp{p|p}p~pp€pJ record phasing power from centric reflection for each shell.phfloats cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no%_phasing_MIR_shell.pdbx_power_centric9]+ cif_rcsb.dic1.1]#‚pƒp„p…p†p‡pˆp‰pr The mean phasing power P for reflections in this shell. sum|Fh~calc~^2^| P = (----------------------------)^1/2^ sum|Fph~obs~ - Fph~calc~|^2^ Fph~obs~ = the observed structure-factor amplitude of the derivative Fph~calc~ = the calculated structure-factor amplitude of the derivative Fh~calc~ = the calculated structure-factor amplitude from the heavy-atom model sum is taken over the specified reflections-afloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.no, 0.00.0 R.0.0#‹pŒppŽppp‘p6 The number of reflections in this shell.9]intnumb [+-]?[0-9]+no00.0#“p”p•p–p—p˜p™p? The number of acentric reflections in this shell. inthnumb [+-]?[0-9]+ no =00--.0 #›pœppžpŸp p¡p@ The number of anomalous reflections in this shell.inthnumb [+-]?[0-9]+rno 00m .0th#£p¤p¥p¦p§p¨p©p> The number of centric reflections in this shell.)[int[numb [+-]?[0-9]++no?e00.0ng#«p¬p­p®p¯p°p±pH A description of special aspects of the averaging process.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*estno #³p´pµp¶p·pM This data item is a pointer to _entry.id in the ENTRY category. incodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s_lyes _entry.idumbphasing_averaging[0-19]+entry)]) _entry.id)?#¹pºp»p¼p½p¾p¿pÀpÁpÂp­ A description of the phase-averaging phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the phase-averaging program. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s_sno_l#ÄpÅpÆpÇpÈpJ A description of special aspects of the isomorphous phasing.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noY Residues 13-18 were eliminated from the starting model as it was anticipated that binding of the inhibitor would cause a structural rearrangement in this part of the structure.ati#ÊpËpÌpÍpÎpÏpÐpM This data item is a pointer to _entry.id in the ENTRY category.pcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idphasing_isomorphous 1 meentryse  _entry.idfle#ÒpÓpÔpÕpÖp×pØpÙpÚpÛp¼ A description of the isomorphous-phasing method used to phase this structure. Note that this is not the computer program used, which is described in the SOFTWARE category, but rather the method itself. This data item should be used to describe significant methodological options used within the isomorphous phasing program.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noÎ Iterative threefold averaging alternating with phase extension by 0.5 reciprocal lattice units per cycle.#ÝpÞpßpàpápâpãpG Reference to the structure used to generate starting phases if the structure referenced in this data block was phased by virtue of being isomorphous to a known structure (e.g. a mutant that crystallizes in the same space group as the wild-type protein.)_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*pno#åpæpçpèpépA Unit-cell angle alpha for this data set in degrees.9]+float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noic90.0degrees180.00.00.0180.0180.00.0_phasing_set.cell_angle_beta_phasing_set.cell_angle_gamma cell_anglere#ëpìpípîpïpðpñpòpópôpõp@ Unit-cell angle beta for this data set in degrees.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no90.0degrees180.00.00.0180.0180.00.0 _phasing_set.cell_angle_alpha_phasing_set.cell_angle_gamma cell_anglemb#÷pøpùpúpûpüpýpþpÿpqqA Unit-cell angle gamma for this data set in degrees.pfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nord90.0degreesc180.00.00.0180.0180.00.0_phasing_set.cell_angle_alpha_phasing_set.cell_angle_beta)? cell_angle#qqqqqq q q q q q@ Unit-cell length a for this data set in angstroms.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms]?|0.00.0([.0.0_phasing_set.cell_length_b_phasing_set.cell_length_c cell_length#qqqqqqqqqq@ Unit-cell length b for this data set in angstroms.floats inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no-- angstroms 0.00.0ph.0.0_phasing_set.cell_length_a_phasing_set.cell_length_c cell_length #qqqqqq q!q"q#q@ Unit-cell length c for this data set in angstroms.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rno-a angstroms0.00.0((.0.0_phasing_set.cell_length_a_phasing_set.cell_length_b cell_length#%q&q'q(q)q*q+q,q-q.q¯ The particular radiation detector. In general, this will be a manufacturer, description, model number or some combination of these.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noSiemens model xKodak XGMAR Research model yr???t#0q1q2q3q4q5q6q: The general class of the radiation detector.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*lounoon multiwireimaging plateCCDfilm+-]????#8q9q:q;qqÜ The value of _phasing_set.id must uniquely identify a record in the PHASING_SET list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set_refln.set_id_phasing_MAD_set.set_id_phasing_MIR_der.der_set_id_phasing_MIR_der.native_set_id_phasing_MIR_der_refln.set_id_pdbx_phasing_MR.native_set_idKAu(CN)2K2HgI4??#@qAqBqCqDqEqFqGq² The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution.]+float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0#IqJqKqLqMqNqOqPq° The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.floatd tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ayesm angstroms0.00.0[ .0.0#RqSqTqUqVqWqXqYq¡ The value of _phasing_set.pdbx_temp_details describes any special details about the data collection temperature for this phasing data set. )_,textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noes#[q\q]q^q_q The particular source of radiation. In general, this will be a manufacturer, description, or model number (or some combination of these) for laboratory sources and an institution name and beamline name for synchrotron sources.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ry.noEN Rigaku RU200Philips fine focus MoNSLS beamline X8C'`???]#aqbqcqdqeqfqgq` The mean wavelength of the radiation used to measure this data set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoru angstroms 0.00.0is.0.0#iqjqkqlqmqnqoqpq[ The temperature in kelvins at which the data set was measured.efloatphanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?@noa-kelvins0.00.0 .0.0#rqsqtquqvqwqxqyqz The measured value of the structure factor for this reflection in this data set in electrons.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snose electronsrti_phasing_set_refln.F_meas_sigma_phasing_set_refln.F_meas_au associated_esdconversion_arbitrarysoesd #{q|q}q~qq€qq‚qƒq€ The measured value of the structure factor for this reflection in this data set in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noUn arbitraryha "_phasing_set_refln.F_meas_sigma_au_phasing_set_refln.F_meas(associated_esdconversion_arbitrary[eesd]#…q†q‡qˆq‰qŠq‹qŒqq The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas in electrons.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnota electrons"_phasing_set_refln.F_meas_phasing_set_refln.F_meas_sigma_au0associated_valueconversion_arbitrary#qq‘q’q“q”q•q–qˆ The standard uncertainty (estimated standard deviation) of _phasing_set_refln.F_meas_au in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nooa arbitrary_phasing_set_refln.F_meas_au_phasing_set_refln.F_meas_sigma associated_valueconversion_arbitrary#˜q™qšq›qœqqžqŸqA Miller index h of this reflection in this data set.intnumb [+-]?[0-9]+yes_phasing_set_refln.index_k_phasing_set_refln.index_l miller_index#¡q¢q£q¤q¥q¦q§qA Miller index k of this reflection in this data set.g_sintgnumb [+-]?[0-9]+yes_phasing_set_refln.index_h_phasing_set_refln.index_l miller_index#©qªq«q¬q­q®q¯qA Miller index l of this reflection in this data set.intnumb [+-]?[0-9]+0yes_phasing_set_refln.index_h_phasing_set_refln.index_k miller_index#±q²q³q´qµq¶q·qh This data item is a pointer to _phasing_set.id in the PHASING_SET category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_phasing_set.idphasing_set_refln1pha phasing_seth_phasing_set.idg#¹qºq»q¼q½q¾q¿qÀqÁqÂq0 The name and address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff. It is preferable to use the separate data items _publ.contact_author_name and _publ.contact_author_address.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author cif_core.dic2.0.19 Professor George Ferguson Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1q#ÄqÅqÆqÇqÈqÉqÊqËqÌqÍq¬ The address of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-z0no_publ_contact_author_address cif_core.dic2.0.1_MAý Department of Chemistry and Biochemistry University of Guelph Ontario Canada N1G 2W1#ÏqÐqÑqÒqÓqÔqÕqÖq×qØq* E-mail address in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author_emailes cif_core.dic2.0.1rplname@host.domain.countryuur5@banjo.bitnethis??s #ÚqÛqÜqÝqÞqßqàqáqâqãqÄ Facsimile telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author_fax cif_core.dic2.0.1 12(34)947733012()349477330ic?? r#åqæqçqèqéqêqëqìqíqîq© The name of the author submitting the manuscript and data block. This is the person contacted by the journal editorial staff.0-9textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e Xno_publ_contact_author_nameq cif_core.dic2.0.1: Professor George Ferguson#ðqñqòqóqôqõqöq÷qøqùqó Telephone number of the author submitting the manuscript and data block. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. The earlier convention of including the international dialing prefix in parentheses is no longer recommended.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_contact_author_phone cif_core.dic2.0.1 12(34)947733012()34947733012(34)9477330x5543???r#ûqüqýqþqÿqrrrrrM A letter submitted to the journal editor by the contact author.ingtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*vernora_publ_contact_letter cif_core.dic2.0.1#rrr r r r r rM This data item is a pointer to _entry.id in the ENTRY category.ts.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][0yese _entry.idpubl1rarentry _entry.idn.F#rrrrrrrrrr· A description of the word-processor package and computer used to create the word-processed manuscript stored as _publ.manuscript_processed. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*?((no?|_publ_manuscript_creation([e cif_core.dic2.0.1-Tex file created by FrameMaker on a Sun 3/280sin#rrrrrr r!r"r#r, The full manuscript of a paper (excluding possibly the figures and the tables) output in ASCII characters from a word processor. Information about the generation of this data item must be specified in the data item _publ.manuscript_creation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*phanoef_publ_manuscript_processedat cif_core.dic2.0.1q#%r&r'r(r)r*r+r,r† The full manuscript of a paper (excluding figures and possibly the tables) output as standard ASCII text.ngtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*qno_publ_manuscript_text cif_core.dic2.0.1#.r/r0r1r2r3r4r5rø The category of paper submitted. For submission to Acta Crystallographica Section C or Acta Crystallographica Section E, ONLY the codes indicated for use with these journals should be used.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*notFAmb_publ_requested_category cif_core.dic2.0.1dex FAFIFOFMCICOCMEIEOEMADSC $"(86<*(.#Full articleFull submission - inorganic (Acta C)Full submission - organic (Acta C)Full submission - metal-organic (Acta C)CIF-access paper - inorganic (Acta C) (no longer in use)CIF-access paper - organic (Acta C) (no longer in use)CIF-access paper - metal-organic (Acta C) (no longer in use)Electronic submission - inorganic (Acta E)Electronic submission - organic (Acta E)Electronic submission - metal-organic (Acta E)Addenda and Errata (Acta C, Acta E)Short communication#7r8r9r:r;rr?r@rArv The name of the co-editor whom the authors would like to handle the submitted manuscript. dlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rno_publ_requested_coeditor_name;:" cif_core.dic2.0.1#CrDrErFrGrHrIrJr` The name of the journal to which the manuscript is being submitted.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no _publ_requested_journal  cif_core.dic2.0.1#LrMrNrOrPrQrRrSrÅ The abstract section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_conoor_publ_section_abstract cif_core.dic2.0.1 #UrVrWrXrYrZr[r\rÍ The acknowledgements section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*cogno i_publ_section_acknowledgementsTh cif_core.dic2.0.1ive#^r_r`rarbrcrdrerÄ The comment section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*qno_publ_section_comment cif_core.dic2.0.1#grhrirjrkrlrmrnrÇ The discussion section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.atextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* prnore_publ_section_discussion cif_core.dic2.0.1#prqrrrsrtrurvrwrð The experimental section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. The _publ.section_exptl_prep, _publ.section_exptl_solution and _publ.section_exptl_refinement items are preferred for separating the chemical preparation, structure solution and refinement aspects of the description of the experiment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Pronorg_publ_section_experimental cif_core.dic2.0.1#yrzr{r|r}r~rr€rÕ The experimental preparation section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no noe _publ_section_exptl_prep cif_core.dic2.0.1dia#‚rƒr„r…r†r‡rˆr‰rÔ The experimental refinement section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_section_exptl_refinemento  cif_core.dic2.0.1 au#‹rŒrrŽrrr‘r’rÒ The experimental solution section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.totextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*)/\noA-_publ_section_exptl_solution cif_core.dic2.0.1rar#”r•r–r—r˜r™ršr›rÌ The figure captions section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*=*Ano-]_publ_section_figure_captionsipt cif_core.dic2.0.1#ržrŸr r¡r¢r£r¤rÉ The introduction section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.hartextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thinom _publ_section_introductionn  cif_core.dic2.0.1eat#¦r§r¨r©rªr«r¬r­rÇ The references section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*t ano A_publ_section_references cif_core.dic2.0.1{}'#¯r°r±r²r³r´rµr¶rÅ The synopsis section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.taltextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* conote_publ_section_synopsisth cif_core.dic2.0.1#¸r¹rºr»r¼r½r¾r¿rÊ The table legends section of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.n textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ganno) _publ_section_table_legends- cif_core.dic2.0.1se)#ÁrÂrÃrÄrÅrÆrÇrÈrº The title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* thnor _publ_section_title  cif_core.dic2.0.1itt#ÊrËrÌrÍrÎrÏrÐrÑrÊ The footnote to the title of a manuscript if the manuscript is submitted in parts. As an alternative see _publ.manuscript_text and _publ.manuscript_processed.natextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_section_title_footnote cif_core.dic2.0.1o #ÓrÔrÕrÖr×rØrÙrÚr‰ The address of a publication author. If there is more than one author this is looped with _publ_author.name.is textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noan_publ_author_address cif_core.dic2.0.1Þ Department Institute Street City and postcode COUNTRY#ÜrÝrÞrßràrárârãrärårs The e-mail address of a publication author. If there is more than one author, this will be looped with _publ_author.name. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tionous_publ_author_email  cif_core.dic2.3.1 As name@host.domain.countrybm@iucr.org ??pu#çrèrérêrërìrírîrïrðrË A footnote accompanying an author's name in the list of authors of a paper. Typically indicates sabbatical address, additional affiliations or date of decease.hlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tnos._publ_author_footnoteman cif_core.dic2.0.1pub" On leave from U. Western AustraliaAlso at Department of Biophysics}'??a-#òrórôrõrör÷rørùrúrûrÓ Identifier in the IUCr contact database of a publication author. This identifier may be available from the World Directory of Crystallographers (http://wdc.iucr.org).tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*oceno _publ_author_id_iucr cif_core.dic2.3s2985#ýrþrÿrsssssss The name of a publication author. If there are multiple authors this will be looped with _publ_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first names or initials.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes _publ_author_namel p cif_core.dic2.0.1t i  Bleary, Percival R.O'Neil, F.K.Van den Bossche, G.Yang, D.-L.Simonov, Yu.Ama?????cri#s s s s s sssss( A text section of a paper.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_body_contents cif_core.dic2.0.1 ex#ssssssssA The functional role of the associated text section.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yeso_publ_body_element cif_core.dic2.0.1r sectionsubsectionsubsubsectionappendixfootnote?????#ssss s!s"s#s$s%s¤ Code indicating the appropriate typesetting conventions for accented characters and special symbols in the text section.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noic_publ_body_format cif_core.dic2.0.1asciiciflatexsgmltextroffno coding for special symbolsCIF conventionLaTeXSGML (ISO 8879)TeXtroff or nroff#'s(s)s*s+s,s-s.s/s0s3 Code identifying the section of text.@codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iptyes__publ_body_label cif_core.dic2.0.111.12.1.3r???#2s3s4s5s6s7s8s9s:s;s6 Title of the associated section of text..mtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_publ_body_title cif_core.dic2.0.1#=s>s?s@sAsBsCsDsM This data item is a pointer to _entry.id in the ENTRY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesb _entry.idAs publ_manuscript_incl1extentry  _entry.idipt#FsGsHsIsJsKsLsMsNsOsš Flags whether the corresponding data item marked for inclusion in a journal request list is a standard CIF definition or not.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anos  _publ_manuscript_incl_extra_defn cif_core.dic2.0.1_tenonyesy.not a standard CIF data nameabbreviation for "no"a standard CIF data nameabbreviation for "yes"#QsRsSsTsUsVsWsXsYsZs A short note indicating the reason why the author wishes the corresponding data item marked for inclusion in the journal request list to be published.rntextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _publ_manuscript_incl_extra_info cif_core.dic2.0.1!"to emphasise very special sitesrare material from unusual sourcethe limited data is a problem herea new data quantity needed here????#\s]s^s_s`sasbscsdses1 Specifies the inclusion of specific data into a manuscript which are not normally requested by the journal. The values of this item are the extra data names (which MUST be enclosed in single quotes) that will be added to the journal request list.rlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _publ_manuscript_incl_extra_item cif_core.dic2.0.1  _atom_site.symmetry_multiplicity_chemical.compound_source_reflns.d_resolution_high_crystal.magnetic_permeability????#gshsisjskslsmsnsospsp The maximum isotropic displacement parameter (B value) found in the coordinate set.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno angstroms_squared wi#rssstsusvswsh The mean isotropic displacement parameter (B value) for the coordinate set.float InnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nodeangstroms_squared #yszs{s|s}s~sp The minimum isotropic displacement parameter (B value) found in the coordinate set.floatthonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoveangstroms_squared #€ss‚sƒs„s…s« The [1][1] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.ofloatm@inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squaredrmatrix#‡sˆs‰sŠs‹sŒss« The [1][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.floatpubnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoalangstroms_squarediopmatrix#ss‘s’s“s”s•s« The [1][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.tfloatllonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?#no9*angstroms_squaredmatrixd_#—s˜s™sšs›sœss« The [2][2] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.tfloatr.anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino angstroms_squared thmatrixor#Ÿs s¡s¢s£s¤s¥s« The [2][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noangstroms_squared A matrixf #§s¨s©sªs«s¬s­s« The [3][3] element of the matrix that defines the overall anisotropic displacement model if one was refined for this structure. float funumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?:no'`angstroms_squaredmatrix#¯s°s±s²s³s´sµsÓ The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections included in the refinementfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snote#·s¸s¹sºs»s The correlation coefficient between the observed and calculated structure factors for reflections not included in the refinement (free reflections). The correlation coefficient is scale-independent and gives an idea of the quality of the refined model. sum~i~(Fo~i~ Fc~i~ - ) R~corr~ = ------------------------------------------------------------ SQRT{sum~i~(Fo~i~)^2^-^2^} SQRT{sum~i~(Fc~i~)^2^-^2^} Fo = observed structure factors Fc = calculated structure factors <> denotes average value summation is over reflections not included in the refinement (free reflections)floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#½s¾s¿sÀsÁsG Description of special aspects of the refinement process.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_refine_special_details_ cif_core.dic2.0.1.0.#ÃsÄsÅsÆsÇsÈsÉsÊsk The maximum value of the electron density in the final difference Fourier map.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no electrons_per_angstroms_cubed ma_refine_diff_density_max cif_core.dic2.0.1be _refine.diff_density_max_esdassociated_esd:"esd@#ÌsÍsÎsÏsÐsÑsÒsÓsÔsÕsÖs×sq The standard uncertainty (estimated standard deviation) of _refine.diff_density_max.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_per_angstroms_cubed_refine.diff_density_maxassociated_value#ÙsÚsÛsÜsÝsÞsßsàsk The minimum value of the electron density in the final difference Fourier map. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomaelectrons_per_angstroms_cubedore_refine_diff_density_min cif_core.dic2.0.1pli_refine.diff_density_min_esdassociated_esdstesd_#âsãsäsåsæsçsèsésêsësìsísq The standard uncertainty (estimated standard deviation) of _refine.diff_density_min. floatthenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no])electrons_per_angstroms_cubed_refine.diff_density_minassociated_value#ïsðsñsòsósôsõsös  The root-mean-square-deviation of the electron density in the final difference Fourier map. This value is measured with respect to the arithmetic mean density and is derived from summations over each grid point in the asymmetric unit of the cell. This quantity is useful for assessing the significance of the values of _refine.diff_density_min and _refine.diff_density_max, and also for defining suitable contour levels.float][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_per_angstroms_cubed_refine_diff_density_rms cif_core.dic2.0.1_refine.diff_density_rms_esdassociated_esdf esdt#øsùsúsûsüsýsþsÿsttttq The standard uncertainty (estimated standard deviation) of _refine.diff_density_rms.rfloatxnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_per_angstroms_cubed_refine.diff_density_rmsassociated_value#tttt t t t tM This data item is a pointer to _entry.id in the ENTRY category.)?scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*syes _entry.idrefine1sentry _entry.id#tttttttttt Residual factor R(Fsqd) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the squares of the observed and calculated structure-factor amplitudes. sum|F~obs~^2^ - F~calc~^2^| R(Fsqd) = --------------------------- sum|F~obs~^2^| F~obs~^2^ = squares of the observed structure-factor amplitudes F~calc~^2^ = squares of the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nof 0.00.0fi.0.0_refine_ls_R_Fsqd_factor cif_core.dic2.0.1for#ttttttt t!t"t  Residual factor R(I) for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, calculated on the estimated reflection intensities. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum|I~obs~ - I~calc~| R(I) = --------------------- sum|I~obs~| I~obs~ = the net observed intensities I~calc~ = the net calculated intensities sum is taken over the specified reflections ffloatflenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoca0.00.0 g.0.0_refine_ls_R_I_factor th cif_core.dic2.0.1 #$t%t&t't(t)t*t+t,t-tz Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflections~ifloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?{noi~0.00.0{s.0.0 _refine.ls_wR_factor_R_free_refine.ls_R_factor_R_free_error  alternateassociated_error #/t0t1t2t3t4t5t6t7tÇ The estimated error in _refine.ls_R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enots_refine.ls_R_factor_R_freeassociated_value#9t:t;tt?tu Special aspects of the method used to estimated the error in _refine.ls_R_factor_R_free.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*difno #AtBtCtDtEtL Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_refine.ls_wR_factor_R_work alternate#GtHtItJtKtLtMtNtOtí Residual factor R for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0ff.0.0_refine_ls_R_factor_all cif_core.dic2.0.1_refine.ls_wR_factor_all alternate#QtRtStTtUtVtWtXtYtZt[t\tH Residual factor for the reflections (with number given by _reflns.number_gt) judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. This is the conventional R factor. See also _refine.ls_wR_factor_ definitions. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the specified reflectionsfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno 0.00.0es0.0._refine_ls_R_factor_gt  cif_core.dic2.3r_refine.ls_R_factor_obsr alternate #^t_t`tatbtctdtetftgthtit  Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. _refine.ls_R_factor_obs should not be confused with _refine.ls_R_factor_R_work; the former reports the results of a refinement in which all observed reflections were used, the latter a refinement in which a subset of the observed reflections were excluded from refinement for the calculation of a 'free' R factor. However, it would be meaningful to quote both values if a 'free' R factor were calculated for most of the refinement, but all of the observed reflections were used in the final rounds of refinement; such a protocol should be explained in _refine.details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno 0.00.0ta.0.0_refine_ls_R_factor_obsa cif_core.dic2.0.1+)[_refine.ls_wR_factor_obs alternate-9]#ktltmtntotptqtrtstttutvtÇ The measure of absolute structure (enantiomorph or polarity) as defined by Flack (1983). For centrosymmetric structures, the only permitted value, if the data name is present, is 'inapplicable', represented by '.' . For noncentrosymmetric structures the value must lie in the 99.97% Gaussian confidence interval -3u =< x =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [0.0:1.0] is correctly interpreted as meaning (0.0 - 3u) =< x =< (1.0 + 3u). Ref: Flack, H. D. (1983). Acta Cryst. A39, 876-881. floats~ numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 1.00.00.0d s1.01.00.0s _refine_ls_abs_structure_Flack s cif_core.dic2.0.1 "_refine.ls_abs_structure_Flack_esdleassociated_esd esdb#xtytzt{t|t}t~tt€tt‚tƒt„tw The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Flack.floattnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ls_abs_structure_Flackreassociated_value#†t‡tˆt‰tŠt‹tŒt The measure of absolute structure (enantiomorph or polarity) as defined by Rogers. The value must lie in the 99.97% Gaussian confidence interval -1 -3u =< \h =< 1 + 3u and a standard uncertainty (estimated standard deviation) u must be supplied. The item range of [-1.0, 1.0] is correctly interpreted as meaning (-1.0 - 3u) =< \h =< (1.0 + 3u). Ref: Rogers, D. (1981). Acta Cryst. A37, 734-741.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.0-1.0-1.01.01.0-1.0 _refine_ls_abs_structure_Rogers  cif_core.dic2.0.1 #_refine.ls_abs_structure_Rogers_esdeassociated_esd esds#Žttt‘t’t“t”t•t–t—t˜t™tštx The standard uncertainty (estimated standard deviation) of _refine.ls_abs_structure_Rogers.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnon _refine.ls_abs_structure_Rogers associated_value#œttžtŸt t¡t¢t“ The nature of the absolute structure and how it was determined. For example, this may describe the Friedel pairs used. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*oulnong _refine_ls_abs_structure_details cif_core.dic2.0.1ted#¤t¥t¦t§t¨t©tªt«t¿ The smallest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the highest resolution. floathe numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fyest angstroms 0.00.0 t.0.0_refine_ls_d_res_high cif_core.dic2.0.1]*[#­t®t¯t°t±t²t³t´tµt¶t·t½ The largest value for the interplanar spacings for the reflection data used in the refinement in angstroms. This is called the lowest resolution.eflfloatsatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_r angstromsw. 0.00.0 .0.0_refine_ls_d_res_low cif_core.dic2.0.1 #¹tºt»t¼t½t¾t¿tÀtÁtÂtÃt• The extinction coefficient used to calculate the correction factor applied to the structure-factor data. The nature of the extinction coefficient is given in the definitions of _refine.ls_extinction_expression and _refine.ls_extinction_method. For the 'Zachariasen' method it is the r* value; for the 'Becker-Coppens type 1 isotropic' method it is the 'g' value, and for 'Becker-Coppens type 2 isotropic' corrections it is the 'rho' value. Note that the magnitude of these values is usually of the order of 10000. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-47, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.nvefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Fnoca_refine_ls_extinction_coef-- cif_core.dic2.0.1 _refine.ls_extinction_coef_esds)associated_esdtuesdm3472&Zachariasen coefficient r* = 0.347 E04-f#ÅtÆtÇtÈtÉtÊtËtÌtÍtÎtÏtÐtÑts The standard uncertainty (estimated standard deviation) of _refine.ls_extinction_coef. floatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ls_extinction_coefassociated_value#ÓtÔtÕtÖt×tØtÙt: A description of or reference to the extinction-correction equation used to apply the data item _refine.ls_extinction_coef. This information must be sufficient to reproduce the extinction-correction factors applied to the structure factors. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no a _refine_ls_extinction_expression cif_core.dic2.0.1wer€ Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22), p.292. Copenhagen: Munksgaard.#ÛtÜtÝtÞtßtàtátâtãtät¨ A description of the extinction-correction method applied. This description should include information about the correction method, either 'Becker-Coppens' or 'Zachariasen'. The latter is sometimes referred to as the 'Larson' method even though it employs Zachariasen's formula. The Becker-Coppens procedure is referred to as 'type 1' when correcting secondary extinction dominated by the mosaic spread; as 'type 2' when secondary extinction is dominated by particle size and includes a primary extinction component; and as 'mixed' when there is a mixture of types 1 and 2. For the Becker-Coppens method, it is also necessary to set the mosaic distribution as either 'Gaussian' or 'Lorentzian' and the nature of the extinction as 'isotropic' or 'anisotropic'. Note that if either the 'mixed' or 'anisotropic' corrections are applied, the multiple coefficients cannot be contained in *_extinction_coef and must be listed in _refine.details. Ref: Becker, P. J. & Coppens, P. (1974). Acta Cryst. A30, 129-147, 148-153. Zachariasen, W. H. (1967). Acta Cryst. 23, 558- 564. Larson, A. C. (1967). Acta Cryst. 23, 664-665.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*a Cno 8_refine_ls_extinction_method cif_core.dic2.0.1][0B-C type 2 Gaussian isotropic)? #ætçtètétêtëtìtítîtïtì The least-squares goodness-of-fit parameter S for all data after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_all. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflectionsfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no 0.00.0: .0.0_refine_ls_goodness_of_fit_alloa cif_core.dic2.0.1+)["_refine.ls_goodness_of_fit_all_esd[+associated_esdesd#ñtòtótôtõtöt÷tøtùtútûtütýtw The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_all.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoin_refine.ls_goodness_of_fit_all associated_value#ÿtuuuuuut The least-squares goodness-of-fit parameter S for significantly intense reflections (see _reflns.threshold_expression) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine.ls_restrained_S_ definitions. { sum { w [ Y(obs) - Y(calc) ]^2^ } }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflectionsfloattnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0la0.0._refine_ls_goodness_of_fit_gt  cif_core.dic2.3 _refine.ls_goodness_of_fit_obs  alternated t#uu u u u u uuuuuu< The least-squares goodness-of-fit parameter S for reflection data classified as 'observed' (see _reflns.observed_criterion) after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also the definition of _refine.ls_restrained_S_obs. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ S = ( ---------------------------- ) ( N~ref~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] N~ref~ = the number of reflections used in the refinement N~param~ = the number of refined parameters sum is taken over the specified reflectionsfloat23,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0((.0.0_refine_ls_goodness_of_fit_obs?[ cif_core.dic2.0.1ne_"_refine.ls_goodness_of_fit_obs_esdassociated_esdefesdn#uuuuuuuuuuuu uw The standard uncertainty (estimated standard deviation) of _refine.ls_goodness_of_fit_obs. floatndanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono_refine.ls_goodness_of_fit_obs)[associated_value#"u#u$u%u&u'u(uK The least-squares goodness-of-fit parameter S for all reflections included in the refinement after the final cycle of refinement. Ideally, account should be taken of parameters restrained in the least-squares refinement. See also _refine_ls_restrained_S_ definitions. { sum | w | Y(obs) - Y(calc) |^2^ | }^1/2^ S = { ----------------------------------- } { Nref - Nparam } Y(obs) = the observed coefficients (see _refine_ls_structure_factor_coef) Y(calc) = the calculated coefficients (see _refine_ls_structure_factor_coef) w = the least-squares reflection weight [1/(u^2^)] u = standard uncertainty Nref = the number of reflections used in the refinement Nparam = the number of refined parameters and the sum is taken over the specified reflectionsnfloatiasnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onolo0.00.0Za0.0._refine_ls_goodness_of_fit_refs  cif_core.dic2.3p#*u+u,u-u.u/u0u1u2u3uJ Treatment of hydrogen atoms in the least-squares refinement.neucodeixeuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nor _refine_ls_hydrogen_treatment ne cif_core.dic2.0.1 morefallrefxyzrefUnorefconstrmixedundef ""refined all H-atom parametersrefined H-atom coordinates onlyrefined H-atom U's onlyno refinement of H-atom parametersH-atom parameters constrainedsome constrained, some independentH-atom parameters not definedion#5u6u7u8u9u:u;uuN Type of matrix used to accumulate the least-squares derivatives. ucode ucharC. )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_refine_ls_matrix_type%? cif_core.dic2.0.1 fullfullcycleatomblockuserblockdiagonalsparse"fullfull with fixed elements per cycleblock diagonal per atomuser-defined blocksdiagonal elements onlyselected elements only#@uAuBuCuDuEuFuGuHuIu‡ The number of constrained (non-refined or dependent) parameters in the least-squares process. These may be due to symmetry or any other constraint process (e.g. rigid-body refinement). See also _atom_site.constraints and _atom_site.refinement_flags. A general description of constraints may appear in _refine.details. intsnumb [+-]?[0-9]+ no_s00r_.0 _refine_ls_number_constraintscie cif_core.dic2.0.1e _#KuLuMuNuOuPuQuRuSuTu} The number of parameters refined in the least-squares process. If possible, this number should include some contribution from the restrained parameters. The restrained parameters are distinct from the constrained parameters (where one or more parameters are linearly dependent on the refined value of another). Least-squares restraints often depend on geometry or energy considerations and this makes their direct contribution to this number, and to the goodness-of-fit calculation, difficult to assess.int numb [+-]?[0-9]+(nost00on.0 _refine_ls_number_parameters cif_core.dic2.0.1#VuWuXuYuZu[u\u]u^u_u8 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.int2numb [+-]?[0-9]+{no--00--.0 #aubucudueufugu9 The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.]?[intnumb [+-]?[0-9]+no0.00e_.0_f#iujukulumunuou˜ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low.int numb [+-]?[0-9]+cnoas00ee.0ve#qurusutuuuvuwuú The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion.) int numb [+-]?[0-9]+fno 00 .0ef_refine_ls_number_reflns cif_core.dic2.0.1lat#yuzu{u|u}u~uu€uu‚uµ The number of restrained parameters. These are parameters which are not directly dependent on another refined parameter. Restrained parameters often involve geometry or energy dependencies. See also _atom_site.constraints and _atom_site.refinement_flags. A general description of refinement constraints may appear in _refine.details.oreintnumb [+-]?[0-9]+nno_o00.0ef_refine_ls_number_restraints cif_core.dic2.0.1u#„u…u†u‡uˆu‰uŠu‹uŒuuA The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits.coufloattaknumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #uu‘u’u“uŒ The number of reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnofi#•u–u—u˜u™uB The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low to the number of crystallographically unique reflections that satisfy the same limits.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno#›uœuužuŸu• The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoul#¡u¢u£u¤u¥u) The least-squares goodness-of-fit parameter S' for all reflections after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_all. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraintsgeofloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoer0.00.0es.0.0_refine_ls_restrained_S_alls cif_core.dic2.0.1#§u¨u©uªu«u¬u­u®u¯u°up The least-squares goodness-of-fit parameter S' for reflection data classified as observed (see _reflns.observed_criterion) after the final cycle of least-squares refinement. This parameter explicitly includes the restraints applied in the least-squares process. See also the definition of _refine.ls_goodness_of_fit_obs. ( sum |w |Y~obs~ - Y~calc~|^2^| )^1/2^ ( + sum~r~|w~r~ |P~calc~ - P~targ~|^2^| ) S' = ( ------------------------------------- ) ( N~ref~ + N~restr~ - N~param~ ) Y~obs~ = the observed coefficients (see _refine.ls_structure_factor_coef) Y~calc~ = the calculated coefficients (see _refine.ls_structure_factor_coef) w = the least-squares reflection weight [1/(e.s.d. squared)] P~calc~ = the calculated restraint values P~targ~ = the target restraint values w~r~ = the restraint weight N~ref~ = the number of reflections used in the refinement (see _refine.ls_number_reflns_obs) N~restr~ = the number of restraints (see _refine.ls_number_restraints) N~param~ = the number of refined parameters (see _refine.ls_number_parameters) sum is taken over the specified reflections sumr is taken over the restraintsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no 0.00.0fl.0.0_refine_ls_restrained_S_obs  cif_core.dic2.0.1_re#²u³u´uµu¶u·u¸u¹uºu»uª The largest ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation).fyfloaton numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no a0.00.0 l.0.0_refine_ls_shift/esd_max cif_core.dic2.0.1#½u¾u¿uÀuÁuÂuÃuÄuÅuÆuª The average ratio of the final least-squares parameter shift to the final standard uncertainty (estimated standard deviation).infloat. TnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pno 0.00.0ai.0.0_refine_ls_shift/esd_mean  cif_core.dic2.0.1 #ÈuÉuÊuËuÌuÍuÎuÏuÐuÑu| The largest ratio of the final least-squares parameter shift to the final standard uncertainty.floatmbenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._refine_ls_shift/su_max cif_core.dic2.3_refine.ls_shift_over_esd_maxns  alternateres#ÓuÔuÕuÖu×uØuÙuÚuÛuÜuÝuÞu6 An upper limit for the largest ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the largest value of the shift divided by the final standard uncertainty is too small to measure.erfloationnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[0.00.0]+0.0._refine_ls_shift/su_max_lt cif_core.dic2.3_refine.ls_shift_over_su_max alternate#àuáuâuãuäuåuæuçuèuéuêuëu| The average ratio of the final least-squares parameter shift to the final standard uncertainty.floatritnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnoon0.00.0 0.0._refine_ls_shift/su_mean cif_core.dic2.3[_refine.ls_shift_over_esd_mean[e alternate#íuîuïuðuñuòuóuôuõuöu÷uøu6 An upper limit for the average ratio of the final least-squares parameter shift to the final standard uncertainty. This item is used when the average value of the shift divided by the final standard uncertainty is too small to measure. floatmitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)no?[0.00.00.0._refine_ls_shift/su_mean_lt cif_core.dic2.3_refine.ls_shift_over_su_mean alternate#úuûuüuýuþuÿuvvvvvvw Structure-factor coefficient |F|, F^2^ or I used in the least- squares refinement process.rucoded_cuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*quenons _refine_ls_structure_factor_coef cif_core.dic2.0.1umbFFsqdInet[0- structure-factor magnitudestructure factor squarednet intensity#vv v v v v vvvvN Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections floatof numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno 0.00.0~ .0.0_refine.ls_R_factor_R_free  alternatenum#vvvvvvvvvO Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsrfloat~ -numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noe 0.00.0re.0.0_refine.ls_R_factor_R_workat alternate #vvvv v!v"v#v$vÁ Weighted residual factor wR for all reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflections]?|float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noe_0.00.0s .0.0_refine_ls_wR_factor_all cif_core.dic2.0.1u_refine.ls_R_factor_all alternate#&v'v(v)v*v+v,v-v.v/v0v1v Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsfloatmeanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_refine_ls_wR_factor_obs cif_core.dic2.0.1 _refine.ls_R_factor_obsl alternateram#3v4v5v6v7v8v9v:v;vvú A description of special aspects of the weighting scheme used in least-squares refinement. Used to describe the weighting when the value of _refine.ls_weighting_scheme is specified as 'calc'.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _refine_ls_weighting_details cif_core.dic2.0.1ast· Sigdel model of Konnert-Hendrickson: Sigdel = Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = 150.0 at the beginning of refinement. Afsig = 16.0, Bfsig = 60.0 at the end of refinement.#@vAvBvCvDvEvFvGvHvIvè The weighting scheme applied in the least-squares process. The standard code may be followed by a description of the weight (but see _refine.ls_weighting_details for a preferred approach).ucode][0uchar][+)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_refine_ls_weighting_scheme cif_core.dic2.0.1refsigmaunitcalcbased on measured e.s.d.'sunit or no weights appliedcalculated weights applied#KvLvMvNvOvPvQvRvSvTvJ The maximum value for occupancy found in the coordinate set.ntfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnoar0.00.0oo.0.0#VvWvXvYvZv[v\vJ The minimum value for occupancy found in the coordinate set.floats_snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#^v_v`vavbvcvdvë Average figure of merit of phases of reflections not included in the refinement. This value is derived from the likelihood function. FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of the diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255.efloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoud#fvgvhvivjvâ Average figure of merit of phases of reflections included in the refinement. This value is derived from the likelihood function FOM = I_1(X)/I_0(X) I_0, I_1 = zero- and first-order modified Bessel functions of the first kind X = sigma_A |E_o| |E_c|/SIGMA E_o, E_c = normalized observed and calculated structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error SIGMA = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] sigma_{E;exp} = uncertainties of normalized observed structure factors epsilon = multiplicity of diffracting plane Ref: Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255.refloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoru#lvmvnvovpvò The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on a maximum-likelihood residual. The overall standard uncertainty (sigma~B~)^2 gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma~B~)^2 = 8 ---------------------------------------------- sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^4} SUM_AS = (sigma_A)^2/Sigma^2 N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-(sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html((float[0-numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#rvsvtvuvvvü The overall standard uncertainty (estimated standard deviation) of the positional parameters based on a maximum likelihood residual. The overall standard uncertainty (sigma~X~)^2 gives an idea of the uncertainty in the position of averagely defined atoms (atoms with B values equal to average B value) 3 N_a (sigma~X~)^2 = ----------------------------------------------------- 8 pi^2 sum~i~ {[1/Sigma - (E_o)^2 (1-m^2)](SUM_AS)s^2} SUM_AS = (sigma_A)^2/Sigma^2) N_a = number of atoms Sigma = (sigma_{E;exp})^2 + epsilon [1-{sigma_A)^2] E_o = normalized structure factors sigma_{E;exp} = experimental uncertainties of normalized structure factors sigma_A = SQRT(Sigma_P/Sigma_N) estimated using maximum likelihood Sigma_P = sum_{atoms in model} f^2 Sigma_N = sum_{atoms in crystal} f^2 f = form factor of atoms delta_x = expected error m = figure of merit of phases of reflections included in the summation s = reciprocal-space vector epsilon = multiplicity of the diffracting plane summation is over all reflections included in refinement Ref: (sigma_A estimation) "Refinement of macromolecular structures by the maximum-likelihood method", Murshudov, G. N., Vagin, A. A. & Dodson, E. J. (1997). Acta Cryst. D53, 240-255. (SU ML estimation) Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.htmlfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#xvyvzv{v|v™ The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the crystallographic R value, expressed in a formalism known as the dispersion precision indicator (DPI). The overall standard uncertainty (sigma~B~) gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 --------- (R_value)^2 (D_min)^2 C^(-2/3) (N_o-N_p) N_a = number of atoms N_o = number of reflections included in refinement N_p = number of refined parameters R_value = conventional crystallographic R value D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.html floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #~vv€vv‚v The overall standard uncertainty (estimated standard deviation) of the displacement parameters based on the free R value. The overall standard uncertainty gives an idea of the uncertainty in the B values of averagely defined atoms (atoms with B values equal to the average B value). N_a (sigma_B)^2 = 0.65 ----- (R_free)^2 (D_min)^2 C^(-2/3) N_o N_a = number of atoms N_o = number of reflections included in refinement R_free = conventional free crystallographic R value calculated using reflections not included in refinement D_min = maximum resolution C = completeness of data Ref: Cruickshank, D. W. J. (1999). Acta Cryst. D55, 583-601. Murshudov, G. N. & Dodson, E. J. (1997). Simplified error estimation a la Cruickshank in macromolecular crystallography. CCP4 Newsletter on Protein Crystallography, No. 33, January 1997, pp. 31-39. http://www.ccp4.ac.uk/newsletters/newsletter33/murshudov.htmlfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno d#„v…v†v‡vˆvh Details of the manner in which the cross validation reflections were selected.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no $_refine.ndb_R_Free_selection_details cif_rcsb.dic1.1-Random selection? #Šv‹vŒvvŽvvv‘v’v“v6 Value of F at "high end" of data cutoff. +floatsignumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?gno !_refine.ndb_data_cutoff_high_absFd  cif_rcsb.dic1.1s17600ors#•v–v—v˜v™všv›vœvvžv8 Value of RMS |F| used as high data cutoff.float = numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nota&_refine.rcsb_data_cutoff_high_rms_absF  cif_rcsb.dic1.1h205.1cti# v¡v¢v£v¤v¥v¦v§v¨v©v5 Value of F at "low end" of data cutoff.ovefloationnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno  _refine.ndb_data_cutoff_low_absF cif_rcsb.dic1.1 0.30#«v¬v­v®v¯v°v±v²v³v´vF The density correlation coefficient is calculated from atomic densities of (2Fobs-Fcalc) map - "Robs" and the model map (Fcalc) - "Rcalc" : D_corr = /sqrt() where is the mean of "observed" densities of all atoms is the mean of "calculated" densities of all atoms. The value of density for some atom from map R(x) is: sum_i ( R(xi) * Ratom(xi - xa) ) Dens = ---------------------------------- sum_i ( Ratom(xi - xa) ) where Ratom(x) is atomic electron density for the x-th grid point. xa - vector of the centre of atom. xi - vector of the i-th point of grid. Sum is taken over all grid points which have distance from the center of the atom less than the Radius_limit. For all atoms Radius_limit = 2.5 A. Ref: Vaguine, A.A., Richelle, J. & Wodak, S.J. (1999). Acta Cryst. D55,199-205--float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #¶v·v¸v¹vºv… Whether the structure was refined with indvidual isotropic, anisotropic or overall temperature factor.s otextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ma_no <#_refine.ndb_isotropic_thermal_model  cif_rcsb.dic1.1s IsotropicOverall?? #¼v½v¾v¿vÀvÁvÂvÃvÄvÅvl Whether the cross validataion method was used through out or only at the end.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no !_refine.ndb_ls_cross_valid_method  cif_rcsb.dic1.1i FREE R-VALUE#ÇvÈvÉvÊvËvÌvÍvÎvÏvÐv$ Data cutoff (SIGMA(F))floatod numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _refine.ndb_ls_sigma_F  cif_rcsb.dic1.1a#ÒvÓvÔvÕvÖv×vØvÙv& Data cutoff (SIGMA(F^2))4 float PrnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nop:#ÛvÜvÝvÞvßv$ Data cutoff (SIGMA(I))floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine.ndb_ls_sigma_I  cif_rcsb.dic1.1n#ávâvãvävåvævçvèv; Method(s) used to determine the structure.itextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* idno &_refine.ndb_method_to_determine_structer cif_rcsb.dic1.1o AB INITIO PHASINGDMISAS ISIRISIRASMADMIRMIRASMRSIRSIRAS 0(B& :8?Direct MethodsIterative Single wavelength Anomalous ScatteringIterative Single Isomorphous ReplacementIterative Single Isomorphous Replacement with Anomalous ScatteringMulti wavelength Anomalous DiffractionMultiple Isomorphous ReplacementMultiple Isomorphous Replacement with Anomalous ScatteringMolecular ReplacementSingle Isomorphous ReplacementSingle Isomorphous Replacement with Anomalous Scattering#êvëvìvívîvïvðvñvòvóvp Overall estimated standard uncertainties of positional parameters based on R value.floatettnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no _refine.ebi_overall_ESU_Rers cif_rcsb.dic1.1#õvöv÷vøvùvúvûvüvp Overall estimated standard uncertainties of positional parameters based on R value.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nont_refine.rcsb_overall_ESU_R_Free  cif_rcsb.dic1.1d#þvÿvwwwwww~ The overall phase error for all reflections after refinement using the current refinement target.^(float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nobe0.30#ww w w w w w Residual factor R for reflections that satisfy the resolution limits established by _refine.ls_d_res_high and _refine.ls_d_res_low and the observation limit established by _reflns.observed_criterion. sum|F~obs~**2 - F~calc~**2| R = --------------------- sum|F~obs~**2| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionssfloathudnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+0.0e.o d#wwwwwww$ The correlation coefficient between the observed and calculated structure factors for reflections included in the refinement. This correlation factor is found in the fitting using the Levenberg-Marquardt algorithm to search for the minimum value of chisquare. Almost all computer codes for Rietveld refinement employ the Gauss-Newton algorithm to find parameters which minimize the weighted sum of squares of the residuals. A description of the equations is given on http://www.water.hut.fi/~tkarvone/fr_org_s.htmfloat0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?.nout#wwwwwR The least squares refinement "band matrix" approximation to the full matrix. intRnumb [+-]?[0-9]+.nooa00mb.0-9#www w!w"w#wD The total number of points in the measured diffractogram.intnumb [+-]?[0-9]+no00.0_pd_meas_number_of_points Va cif_pd.dicnd1.0u#%w&w'w(w)w*w+w,w-w.wD The total number of data points in the processed diffractogram.intnumb [+-]?[0-9]+no00.0_pd_proc_number_of_points cif_pd.dic1.0T#0w1w2w3w4w5w6w7w8w9w. The total number of powder patterns used.w?w@wAw¤ Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_R_factor, often called R~p~, is an unweighted fitness metric for the agreement between the observed and computed diffraction patterns R~p~ = sum~i~ | I~obs~(i) - I~calc~(i) | / sum~i~ ( I~obs~(i) ) Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see _refine.pdbx_pd_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters.floatif_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pd_proc_ls_prof_R_factor cif_pd.dic1.0#CwDwEwFwGwHwIwJwÈ Rietveld/Profile fit R factors. Note that the R factor computed for Rietveld refinements using the extracted reflection intensity values (often called the Rietveld or Bragg R factor, R~B~) is not properly a profile R factor. pdbx_pd_proc_ls_prof_wR_factor often called R~wp~, is a weighted fitness metric for the agreement between the observed and computed diffraction patterns R~wp~ = SQRT { sum~i~ ( w(i) [ I~obs~(i) - I~calc~(i) ]^2^ ) / sum~i~ ( w(i) [I~obs~(i)]^2^ ) } Note that in the above equations, w(i) is the weight for the ith data point I~obs~(i) is the observed intensity for the ith data point, sometimes referred to as y~i~(obs) or y~oi~. I~calc~(i) is the computed intensity for the ith data point with background and other corrections applied to match the scale of the observed dataset, sometimes referred to as y~i~(calc) or y~ci~. n is the total number of data points (see _refine.pdbx_pd_number_of_points) less the number of data points excluded from the refinement. p is the total number of refined parameters.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_pd_proc_ls_prof_wR_factor cif_pd.dic1.0 #LwMwNwOwPwQwRwSw¥ Real space R factor of electron density for all atoms. The real space R factor is calculated by the equation R_real = [Sum~i (|Dobs - Dcal|)]/[Sum~i (|Dobs + Dcal|)] Where: Dobs is the observed electron density, Dcal is the calculated electron density, summation is for all the grid points Ref: Branden, C.I. & Jones, T.A. (1990). Nature, 343, 687-689us floatltinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnola#UwVwWwXwYwÁ This data item uniquely identifies a refinement within an entry. _refine.pdbx_refine_id can be used to distinguish the results of joint refinements.on linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[yes) &# $%_refine_analyze.pdbx_refine_id_refine_B_iso.pdbx_refine_id_refine_funct_minimized.pdbx_refine_id_refine_ls_restr.pdbx_refine_id_refine_ls_restr_ncs.pdbx_refine_id_refine_ls_shell.pdbx_refine_id_refine_occupancy.pdbx_refine_id_pdbx_refine.pdbx_refine_id_pdbx_xplor_file.pdbx_refine_id_pdbx_refine_aux_file.pdbx_refine_id_pdbx_refine_tls.pdbx_refine_id_pdbx_refine_tls_group.pdbx_refine_id0#[w\w]w^w_w`w, CCP4 solvent ion proble radii floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onore angstromsefi$$_refine.ccp4_solvent_ion_probe_radii_refine.ccp4_solvent_ion_probe_radii cif_rcsb.diccif_ccp4.dic1.11.0]+#bwcwdwewfwgwhwiwjw+ CCP4 solvent shrinkage radii float RnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nod_ angstroms _r$$_refine.ccp4_solvent_shrinkage_radii_refine.ccp4_solvent_shrinkage_radii cif_rcsb.diccif_ccp4.dic1.11.0 #lwmwnwowpwqwrwswtw6 CCP4 solvent proble van der Waals radii itfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no?| angstroms)([$$_refine.ccp4_solvent_vdw_probe_radii_refine.ccp4_solvent_vdw_probe_radii cif_rcsb.diccif_ccp4.dic1.11.0#vwwwxwywzw{w|w}w~w² Starting model for refinement. Starting model for molecular replacement should refer to a previous structure or experiment.nitextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*loyno-N_refine.ndb_starting_modelte cif_rcsb.dic1.1sBDL001 ?res#€ww‚wƒw„w…w†w‡wˆw‰wp Special case of stereochemistry target values used in SHELXL refinement. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no+_refine.ndb_stereochem_target_val_spec_cased cif_rcsb.dic1.1u#‹wŒwwŽwww‘w’wD Stereochemistry target values used in refinement. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noog)_refine.ndb_stereochemistry_target_values cif_rcsb.dic1.1#”w•w–w—w˜w™wšw›wJ Special aspects of the solvent model used during refinement.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#wžwŸw w¡w¸ The value of the BSOL solvent-model parameter describing the average isotropic displacement parameter of disordered solvent atoms. This is one of the two parameters (the other is _refine.solvent_model_param_ksol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.floatctonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoob#£w¤w¥w¦w§wÕ The value of the KSOL solvent-model parameter describing the ratio of the electron density in the bulk solvent to the electron density in the molecular solute. This is one of the two parameters (the other is _refine.solvent_model_param_bsol) in Tronrud's method of modelling the contribution of bulk solvent to the scattering. The standard scale factor is modified according to the expression k0 exp(-B0 * s^2^)[1-KSOL * exp(-BSOL * s^2^)] where k0 and B0 are the scale factors for the protein. Ref: Tronrud, D. E. (1997). Methods Enzymol. 277, 243-268.([efloat)?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#©wªw«w¬w­w{ A class of atoms treated similarly for isotropic B-factor (displacement-parameter) refinement.etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*opeyesaallproteinsolventsugar-phosphate backbonen c????#¯w°w±w²w³w´wµwà A description of special aspects of the isotropic B-factor (displacement-parameter) refinement for the class of atoms described in _refine_B_iso.class.etextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noy~Ù The temperature factors of atoms in the side chain of Arg 92 were held fixed due to unstable behavior in refinement.y~i#·w¸w¹wºw»w¼w½wÇ This data item uniquely identifies a refinement within an entry. _refine_B_iso.pdbx_refine_id can be used to distinguish the results of joint refinements._linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_refine.pdbx_refine_id refine_B_iso1refine_refine.pdbx_refine_id #¿wÀwÁwÂwÃwÄwÅwÆwÇwÈw™ The treatment of isotropic B-factor (displacement-parameter) refinement for a class of atoms defined in _refine_B_iso.class. ucodeis ucharrid)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*199noe, fixedisotropicanisotropicumb???[#ÊwËwÌwÍwÎwÏwÐwß The value of the isotropic B factor (displacement parameter) assigned to a class of atoms defined in _refine_B_iso.class. Meaningful only for atoms with fixed isotropic B factors. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?=no|^angstroms_squared#ÒwÓwÔwÕwÖw×w| The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano angstroms0-9#ÙwÚwÛwÜwÝwÞwg The estimated coordinate error obtained from the plot of the R value versus sin(theta)/lambda for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.)float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnool angstromsdii#àwáwâwãwäwåwg The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810._floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#çwèwéwêwëwìwV The value of the low-resolution cutoff used in constructing the Luzzati plot for reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nohe angstromsues#îwïwðwñwòwówÑ The value of sigma~a~ used in constructing the Luzzati plot for the reflections treated as a test set during refinement. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_free_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.floatwnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#õwöw÷wøwùwúw5 Details of the estimation of sigma~a~ for the reflections treated as a test set during refinement. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.acetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s onotw#üwýwþwÿwx» The value of sigma~a~ used in constructing the Luzzati plot for reflections classified as observed. Details of the estimation of sigma~a~ can be specified in _refine_analyze.Luzzati_sigma_a_obs_details. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#xxxxxx, Special aspects of the estimation of sigma~a~ for the reflections classified as observed. Ref: Luzzati, V. (1952). Traitement statistique des erreurs dans la determination des structures cristallines. Acta Cryst. 5, 802-810.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no # x x x x x6 The value of the high-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno)  angstroms0.00.0.0.0#xxxxxxxx5 The value of the low-resolution cutoff in angstroms used in the calculation of the Hamilton generalized R factor (RG) stored in _refine_analyze.RG_work and _refine_analyze.RG_free. Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.ed floatisonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no angstroms 0.00.0 .0.0#xxxxxxxxÚ The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low for the free R set of reflections that were excluded from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510.]+float)])numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#!x"x#x$x%x&x'xý The observed ratio of RGfree to RGwork. The expected RG ratio is the value that should be achievable at the end of a structure refinement when only random uncorrelated errors exist in the data and the model provided that the observations are properly weighted. When compared with the observed RG ratio it may indicate that a structure has not reached convergence or a model has been over-refined with no corresponding improvement in the model. In an unrestrained refinement, the ratio of RGfree to RGwork with only random uncorrelated errors at convergence depends only on the number of reflections and the number of parameters according to sqrt[(f + m) / (f - m) ] where f = the number of included structure amplitudes and target distances, and m = the number of parameters being refined. In the restrained case, RGfree is calculated from a random selection of residuals including both structure amplitudes and restraints. When restraints are included in the refinement, the RG ratio requires a term for the contribution to the minimized residual at convergence, D~restr~, due to those restraints: D~restr~ = r - sum [w_i . (a_i)^t . (H)^-1 a_i] where r is the number of geometrical, displacement-parameter and other restraints H is the (m,m) normal matrix given by A^t.W.A W is the (n,n) symmetric weight matrix of the included observations A is the least-squares design matrix of derivatives of order (n,m) a_i is the ith row of A Then the expected RGratio becomes sqrt [ (f + (m - r + D~restr~))/ (f - (m - r + D~restr~)) ] There is no data name for the expected value of RGfree/RGwork yet. Ref: Tickle, I. J., Laskowski, R. A. & Moss, D. S. (1998). Acta Cryst. D54, 547-557. )([float([enumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#)x*x+x,x-x.x/x The Hamilton generalized R factor for all reflections that satisfy the resolution limits established by _refine_analyze.RG_d_res_high and _refine_analyze.RG_d_res_low and for those reflections included in the working set when a free R set of reflections is omitted from the refinement. sum_i sum_j w_{i,j}(|Fobs|_i - G|Fcalc|_i)(|Fobs|_j - G|Fcalc|_j) RG = Sqrt( ----------------------------------------------------------------- ) sum_i sum_j w_{i,j} |Fobs|_i |Fobs|_j where |Fobs| = the observed structure-factor amplitudes |Fcalc| = the calculated structure-factor amplitudes G = the scale factor which puts |Fcalc| on the same scale as |Fobs| w_{i,j} = the weight for the combination of the reflections i and j. sum_i and sum_j are taken over the specified reflections When the covariance of the amplitudes of reflection i and reflection j is zero (i.e. the reflections are independent) w{i,i} can be redefined as w_i and the nested sums collapsed into one sum. sum_i w_i(|Fobs|_i - G|Fcalc|_i)^2 RG = Sqrt( ----------------------------------- ) sum_i w_i |Fobs|_i^2 Ref: Hamilton, W. C. (1965). Acta Cryst. 18, 502-510. efloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?8no0.00.0.0.0#1x2x3x4x5x6x7xM This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*a~ yes  _entry.idtiorefine_analyzeve1 entryLuz _entry.idTra#9x:x;xx?x@xAxBx_ The number of discretely disordered residues in the refined model.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#DxExFxGxHxc The sum of the occupancies of the hydrogen atoms in the refined model..float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#JxKxLxMxNxh The sum of the occupancies of the non-hydrogen atoms in the refined model.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nose#PxQxRxSxTxL record the high resolution for calculating Luzzati statistics.floatisonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no+_refine_analyze.pdbx_Luzzati_d_res_high_obs cif_rcsb.dic1.1#VxWxXxYxZx[x\x]xÉ This data item uniquely identifies a refinement within an entry. _refine_analyze.pdbx_refine_id can be used to distinguish the results of joint refinements. thlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nyes _refine.pdbx_refine_id|_refine_analyze_j2c|_refine -_refine.pdbx_refine_id--#_x`xaxbxcxdxexfxgxhxà The number of observations in this term. For example, if the term is a residual of the X-ray intensities, this item would contain the number of reflections used in the refinement.int{numb [+-]?[0-9]+nnohe00 .0 #jxkxlxmxnxoxpxÑ This data item uniquely identifies a refinement within an entry. _refine_funct_minimized.pdbx_refine_id can be used to distinguish the results of joint refinements. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-yes-_refine.pdbx_refine_id refine_funct_minimizeds|1 refineHa_refine.pdbx_refine_idst#rxsxtxuxvxwxxxyxzx{xp The residual for this term of the function that was minimized during the refinement.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Gnoex0.00.0 .0.0#}x~xx€xx‚xƒx7 The type of the function being minimized.olinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes #…x†x‡xˆx‰xv The weight applied to this term of the function that was minimized during the refinement.anfloattednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nopa#‹xŒxxŽxx~ Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionss float AnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noa_0.00.0f .0.0#‘x’x“x”x•x–x—x Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsFfloats|_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-no 0.00.0 .0.0#™xšx›xœxxžxŸxí Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsi} floatnednumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no_i0.00.0Fc.0.0#¡x¢x£x¤x¥x¦x§xD Residual factor R for reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatTranumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#©xªx«x¬x­x®x¯xâ The value of _refine_hist.cycle_id must uniquely identify a record in the REFINE_HIST list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ineyes #±x²x³x´xµx¶ The lowest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the highest resolution.drfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?-yes+ angstroms([e0.00.0.0.0#·x¸x¹xºx»x¼x½x¾x¶ The highest value for the interplanar spacings for the reflection data for this cycle of refinement. This is called the lowest resolution.floatne_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?yes angstroms0.00.0.0.0#ÀxÁxÂxÃxÄxÅxÆxÇxf A description of special aspects of this cycle of the refinement process.eftextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-z0noT Residues 13-17 fit and added to model; substantial rebuilding of loop containing residues 43-48; addition of first atoms to solvent model; ten cycles of Prolsq refinement.#ÉxÊxËxÌxÍxÎxÏxy The number of solvent atoms that were included in the model at this cycle of the refinement.intnumb [+-]?[0-9]+no00.0&_refine_hist.rcsb_number_atoms_solventem cif_rcsb.dic1.1n#ÑxÒxÓxÔxÕxÖx×xØxÙxÚxw The total number of atoms that were included in the model at this cycle of the refinement._intnumb [+-]?[0-9]+no00.0ef$_refine_hist.rcsb_number_atoms_total cif_rcsb.dic1.1#ÜxÝxÞxßxàxáxâxãxäxåx< The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.intnumb [+-]?[0-9]+no00.0 #çxèxéxêxëxìxíxL The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.int numb [+-]?[0-9]+hnoio00 .0 f#ïxðxñxòxóxôxõx« The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low. intcnumb [+-]?[0-9]+cnoud00 .0n #÷xøxùxúxûxüxýx The number of reflections that satisfy the resolution limits established by _refine_hist.d_res_high and _refine_hist.d_res_low and the observation criterion established by _reflns.observed_criterion.n int numb [+-]?[0-9]+enos_00 .0e_#ÿxyyyyyyA Number of carbohydrate atoms included in refinementn tintnnumb [+-]?[0-9]+ no #_refine_hist.rcsb_number_atoms_carbo cif_rcsb.dic1.1 #yy y y y y yy; Number of ligand atoms included in refinementtint numb [+-]?[0-9]+ no F%_refine_hist.rcsb_number_atoms_liganditu cif_rcsb.dic1.1n#yyyyyyyy: Number of lipid atoms included in refinementintnumb [+-]?[0-9]+no$_refine_hist.rcsb_number_atoms_lipid cif_rcsb.dic1.1 #yyyyyyy y< Number of nucleic atoms included in refinementint numb [+-]?[0-9]+ no +_refine_hist.rcsb_number_atoms_nucleic_acide cif_rcsb.dic1.1i#"y#y$y%y&y'y(y)y< Number of protein atoms included in refinementintenumb [+-]?[0-9]+no00&_refine_hist.rcsb_number_atoms_protein cif_rcsb.dic1.1#+y,y-y.y/y0y1y2yG Details of pseduo atoms used to model unexplained density_textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nota%_refine_hist.rcsb_pseudo_atom_details  cif_rcsb.dic1.1|#4y5y6y7y8y9y:y;yÆ This data item uniquely identifies a refinement within an entry. _refine_hist.pdbx_refine_id can be used to distinguish the results of joint refinements.]+linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes#=y>y?y@yAyº For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors, for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no o0.00.0 i0.0._refine_ls_class_R_Fsqd_factor cif_core.dic2.3(#CyDyEyFyGyHyIyJyKyLyå For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~ sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nonu0.00.0om0.0._refine_ls_class_R_I_factor  cif_core.dic2.3#NyOyPyQyRySyTyUyVyWy§ For each reflection class, the residual factor for all reflections satisfying the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. float esnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono l0.00.0 0.0._refine_ls_class_R_factor_allere cif_core.dic2.3t#YyZy[y\y]y^y_y`yayby( For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. This is the conventional R factor. See also the definition of _refine_ls_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.floatf hnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0ta0.0._refine_ls_class_R_factor_gt cif_core.dic2.3#dyeyfygyhyiyjykylymyx The code identifying a certain reflection class. This code must match a _reflns_class.code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_refine_ls_class_code cif_core.dic2.31m1s2x???#oypyqyrysytyuyvywyxyÔ For each reflection class, the lowest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstromsy0.00.00.0._refine_ls_class_d_res_high cif_core.dic2.3#zy{y|y}y~yy€yy‚yƒy„yÔ For each reflection class, the highest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution.floatiganumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?Fnoef angstromsber0.00.00.0._refine_ls_class_d_res_low cif_core.dic2.3#†y‡yˆy‰yŠy‹yŒyyŽyyyz For each reflection class, the weighted residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _refine_ls_class.d_res_high and _refine_ls_class.d_res_low. See also the _refine_ls_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noil0.00.0us0.0._refine_ls_class_wR_factor_allar cif_core.dic2.3'#’y“y”y•y–y—y˜y™yšy›yÇ A criterion used to define a parameter value that deviates significantly from its ideal value in the model obtained by restrained least-squares refinement. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no > 3\sine#yžyŸy y¡y¢y£y` For the given parameter type, the root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement. For instance, bond distances may deviate by 0.018 \%A (r.m.s.) from ideal values in the current model.floatresnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno 0.00.0le.0.0#¥y¦y§y¨y©yªy«yâ For the given parameter type, the target root-mean-square deviation between the ideal values used as restraints in the least-squares refinement and the values obtained by refinement.alfloates numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nosu0.00.0e .0.0#­y®y¯y°y±y²y³yv The number of parameters of this type subjected to restraint in least-squares refinement.intnumb [+-]?[0-9]+no00.0#µy¶y·y¸y¹yºy»yÊ This data item uniquely identifies a refinement within an entry. _refine_ls_restr.pdbx_refine_id can be used to distinguish the results of joint refinements.filinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Ryes _refine.pdbx_refine_ids)refine_ls_restr 1= refine--_refine.pdbx_refine_id #½y¾y¿yÀyÁyÂyÃyÄyÅyÆyû The number of parameters of this type that deviate from ideal values by more than the amount defined in _refine_ls_restr.criterion in the model obtained by restrained least-squares refinement.intcnumb [+-]?[0-9]+no00.0#ÈyÉyÊyËyÌyÍyÎy The type of the parameter being restrained. Explicit sets of data values are provided for the programs PROTIN/PROLSQ (beginning with p_) and RESTRAIN (beginning with RESTRAIN_). As computer programs change, these data values are given as examples, not as an enumeration list. Computer programs that convert a data block to a refinement table will expect the exact form of the data values given here to be used. slinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tyess_refine_ls_restr_type.typemb#    #11111.p_bond_dp_angle_dp_planar_dp_xhbond_dp_xhangle_dp_hydrog_dp_special_dp_planarp_chiralp_singtor_nbdp_multtor_nbdp_xyhbond_nbdp_xhyhbond_nbdp_special_torp_planar_torp_staggered_torp_orthonormal_torp_mcbond_itp_mcangle_itp_scbond_itp_scangle_itp_xhbond_itp_xhangle_itp_special_itRESTRAIN_Distances < 2.12RESTRAIN_Distances 2.12 < D < 2.625RESTRAIN_Distances > 2.625RESTRAIN_Peptide PlanesRESTRAIN_Ring and other planesRESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4RESTRAIN_rms diffs for Uiso atoms at dist >2.4s)# "&!# 0101)*(÷õûÛ÷bond distancebond angle expressed as a distanceplanar 1,4 distanceX-H bond distanceX-H bond angle expressed as a distancehydrogen distancespecial distanceplaneschiral centressingle-torsion non-bonded contactmultiple-torsion non-bonded contactpossible (X...Y) hydrogen bondpossible (X-H...Y) hydrogen bondspecial torsion angleplanar torsion anglestaggered torsion angleorthonormal torsion anglemain-chain bond isotropic displacement parametermain-chain angle isotropic displacement parameterside-chain bond isotropic displacement parameterside-chain angle isotropic displacement parameterX-H bond isotropic displacement parameterX-H angle isotropic displacement parameterspecial isotropic displacement parameter The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range less than 2.12 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range 2.12 - 2.625 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves in the distance range greater than 2.625 Angstroms. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for peptide planes. The root-mean-square deviation of the difference between the values calculated from the structures used to compile the restraints dictionary parameters and the dictionary values themselves for rings and planes other than peptide planes.......#ÐyÑyÒyÓyÔyÕyÖy×ys The weighting value applied to this type of restraint in the least-squares refinement.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nons#ÙyÚyÛyÜyÝyn This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*---yes-#ßyàyáyâyãy* Special aspects of the manner in which noncrystallographic restraints were applied to atomic parameters in the domain specified by _refine_ls_restr_ncs.dom_id and equivalent atomic parameters in the domains against which it was restrained.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-9]no#åyæyçyèyéy" record the chain ID.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes !_refine_ls_restr_ncs.pdbx_asym_idval cif_rcsb.dic1.1 _struct_asym.idirefine_ls_restr_ncsa2  struct_asyme_struct_asym.ide#ëyìyíyîyïyðyñyòyóyôyõyöy÷y This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*weeyes _struct_ncs_dom.pdbx_ens_idarefine_ls_restr_ncse3andstruct_ncs_domy _struct_ncs_dom.pdbx_ens_id #ùyúyûyüyýyþyÿyzzz) record the residue number .([eint]numb [+-]?[0-9]+0no _refine_ls_restr_ncs.pdbx_number cif_rcsb.dic1.1#zzzzz z z zÎ This data item uniquely identifies a refinement within an entry. _refine_ls_restr_ncs.pdbx_refine_id can be used to distinguish the results of joint refinements.-9linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes _refine.pdbx_refine_idrefine_ls_restr_ncs1refine_refine.pdbx_refine_id# zzzzzzzzzzI record the standard divation between one segment to anotherfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refine_ls_restr_ncs.pdbx_rms cif_rcsb.dic1.1 #zzzzzzzzO record the type of NCS restraint. (for example: tight positional) textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ne_yes_refine_ls_restr_ncs.pdbx_typefi cif_rcsb.dic1.1_#!z"z#z$z%z&z'z(z7 record the weight used for NCS restraint. floatfronumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_nori _refine_ls_restr_ncs.pdbx_weight cif_rcsb.dic1.1 #*z+z,z-z.z/z0z1zô The root-mean-square deviation in equivalent isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained.floatLSQnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnochangstroms_squared 0.00.0en.0.0#3z4z5z6z7z8z9z:zÒ The root-mean-square deviation in equivalent atom positions in the domain specified by _refine_ls_restr_ncs.dom_id and in the domains against which it was restrained.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoe_ angstromsnd_0.00.0og.0.0#z?z@zAzBzCzk The value of the weighting coefficient used in noncrystallographic symmetry restraint of isotropic displacement parameters in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent isotropic displacement parameters in the domains against which it was restrained.sfloatst numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mno>2#EzFzGzHzIz& The value of the weighting coefficient used in noncrystallographic symmetry restraint of atom positions in the domain specified by _refine_ls_restr_ncs.dom_id to equivalent atom positions in the domains against which it was restrained.n floatorsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noop#KzLzMzNzOzv The upper limit in angstroms of the distance range applied to the current restraint type.c floatparnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno s angstroms to0.00.0ai.0.0#QzRzSzTzUzVzWzXzv The lower limit in angstroms of the distance range applied to the current restraint type.onfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noif angstromshe 0.00.0fr.0.0#Zz[z\z]z^z_z`zazr This data item is a pointer to _refine_ls_restr.type in the REFINE_LS_RESTR category.mplinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*syese_refine_ls_restr.typee drefine_ls_restr_type1 threfine_ls_restrm_refine_ls_restr.typempi#czdzezfzgzhzizjzkzlz† Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsoffloatn wnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0if.0.0!&_refine_ls_shell.wR_factor_R_free_refine_ls_shell.R_factor_R_free_errorg alternateassociated_error#nzozpzqzrzsztzuzvzÍ The estimated error in _refine_ls_shell.R_factor_R_free. The method used to estimate the error is described in the item _refine.ls_R_factor_R_free_error_details.floatrefnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inofi _refine_ls_shell.R_factor_R_freeassociated_value#xzyzzz{z|z}z~z‡ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsrfloathinnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnots0.00.0f .0.0!_refine_ls_shell.wR_factor_R_workt_( alternate@#$#€zz‚zƒz„z…z†z‡zˆzõ Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snoor0.00.0si.0.0_refine_ls_shell.wR_factor_all:" alternate=*A#Šz‹zŒzzŽzzz‘z’zL Residual factor R for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum|F~obs~ - F~calc~| R = --------------------- sum|F~obs~| F~obs~ = the observed structure-factor amplitudes F~calc~ = the calculated structure-factor amplitudes sum is taken over the specified reflectionsfloatrs numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dnoma0.00.0it.0.0_refine_ls_shell.wR_factor_obs(( alternate]*[#”z•z–z—z˜z™zšz›zœz§ The lowest value for the interplanar spacings for the reflection data in this shell. This is called the highest resolution. floatom numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tyes  angstromsins0.00.0tr.0.0#žzŸz z¡z¢z£z¤z¥z§ The highest value for the interplanar spacings for the reflection data in this shell. This is called the lowest resolution. float vanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?snois angstromsent0.00.0ra.0.0#§z¨z©zªz«z¬z­z®zD The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details.intrnumb [+-]?[0-9]+no00?|.0]+#°z±z²z³z´zµz¶zE The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. tintrnumb [+-]?[0-9]+hnomb00-9.0*[#¸z¹zºz»z¼z½z¾z³ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low.iint numb [+-]?[0-9]+rno00ar.0_(#ÀzÁzÂzÃzÄzÅzÆz  The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. intsnumb [+-]?[0-9]+_nond00 .0ll#ÈzÉzÊzËzÌzÍzÎzR The average phase error for all reflections in the resolution shell.defloattionumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noth0.30#ÐzÑzÒzÓzÔzÕzÖzÊ This data item uniquely identifies a refinement within an entry. _refine_ls_shell.pdbx_refine_id can be used to distinguish the results of joint refinements.oflinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*+yes+_refine.pdbx_refine_idrefine_ls_shell1refine_s_refine.pdbx_refine_ids_#ØzÙzÚzÛzÜzÝzÞzßzàzáz( Total number of bins used.intnumb [+-]?[0-9]+hnod ._refine_ls_shell.ndb_total_number_of_bins_used  cif_rcsb.dic1.1h#ãzäzåzæzçzèzézêz\ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor, expressed as a percentage of the number of geometrically observable reflections that satisfy the reflection limits.floatclunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #ìzízîzïzðzœ The number of reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion, expressed as a percentage of the number of geometrically observable reflections that satisfy the resolution limits.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno#òzózôzõzözN The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low to the number of crystallographically unique reflections that satisfy the same limits.vefloatactnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nosu#øzùzúzûzüz¥ The ratio of the total number of observations of the reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion to the number of crystallographically unique reflections that satisfy the same limits.ne_floats_lnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono #þzÿz{{{Z Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the test reflections (i.e. were excluded from the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionss floats cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?9no0-0.00.0[0.0.0 _refine_ls_shell.R_factor_R_free alternate.00#{{{{{ { { { {[ Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation limit established by _reflns.observed_criterion, and that were used as the working reflections (i.e. were included in the refinement) when the refinement included the calculation of a 'free' R factor. Details of how reflections were assigned to the working and test sets are given in _reflns.R_free_details. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoin0.00.0 c.0.0 _refine_ls_shell.R_factor_R_work alternates w#{{{{{{{{{É Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsinefloates_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nota0.00.0.o.0.0_refine_ls_shell.R_factor_all+-] alternateond#{{{{{{{{ {  Weighted residual factor wR for reflections that satisfy the resolution limits established by _refine_ls_shell.d_res_high and _refine_ls_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. ( sum|w |Y~obs~ - Y~calc~|^2^| )^1/2^ wR = ( ---------------------------- ) ( sum|w Y~obs~^2^| ) Y~obs~ = the observed amplitude specified by _refine.ls_structure_factor_coef Y~calc~ = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight sum is taken over the specified reflectionsfloatds_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_refine_ls_shell.R_factor_obsumb alternate#"{#{${%{&{'{({){*{L The class of atoms treated similarly for occupancy refinement.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* nuyeslallproteinsolventsugar-phosphate backboneabl????#,{-{.{/{0{1{2{” A description of special aspects of the occupancy refinement for a class of atoms described in _refine_occupancy.class.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no | The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation.#4{5{6{7{8{9{:{Ë This data item uniquely identifies a refinement within an entry. _refine_occupancy.pdbx_refine_id can be used to distinguish the results of joint refinements.elinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0yes0_refine.pdbx_refine_idrefine_occupancy1zrefine_refine.pdbx_refine_id#<{={>{?{@{A{B{C{D{E{t The treatment of occupancies for a class of atoms described in _refine_occupancy.class.ucodell.uchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iqunoonfixref fixedrefined#G{H{I{J{K{L{M{³ The value of occupancy assigned to a class of atoms defined in _refine_occupancy.class. Meaningful only for atoms with fixed occupancy. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inol.1.00.00.0_sh1.01.00.0 1.00.41n??ab#O{P{Q{R{S{T{U{V{W{ The calculated value of structure-factor component A in electrons. A = |F|cos(phase)float{numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons _refln_A_calcght cif_core.dic2.0.1ion_refln.A_calc_auconversion_arbitrary#Y{Z{[{\{]{^{_{`{a{b{c{‡ The calculated value of structure-factor component A in arbitrary units. A = |F|cos(phase)wfloatemenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoss arbitrary  _refln.A_calcestconversion_arbitrary#e{f{g{h{i{j{k{l{p The measured value of structure-factor component A in electrons. A = |F|cos(phase)float_stnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  electronss_s _refln_A_meas  cif_core.dic2.0.1qua_refln.A_meas_auconversion_arbitrary#n{o{p{q{r{s{t{u{v{w{x{… The measured value of structure-factor component A in arbitrary units. A = |F|cos(phase)float{numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noht arbitraryr w _refln.A_meast sconversion_arbitrary#z{{{|{}{~{{€{{ The calculated value of structure-factor component B in electrons. B = |F|sin(phase) floatemenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enoow electrons as _refln_B_calc to cif_core.dic2.0.1ven_refln.B_calc_auconversion_arbitrary#ƒ{„{…{†{‡{ˆ{‰{Š{‹{Œ{{‡ The calculated value of structure-factor component B in arbitrary units. B = |F|sin(phase)hfloatampnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  arbitraryres _refln.B_calc conversion_arbitrary#{{‘{’{“{”{•{–{p The measured value of structure-factor component B in electrons. B = |F|sin(phase)float{numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electronsght _refln_B_meas fo cif_core.dic2.0.1 _refln.B_meas_auconversion_arbitrary#˜{™{š{›{œ{{ž{Ÿ{ {¡{¢{… The measured value of structure-factor component B in arbitrary units. B = |F|sin(phase)fiefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anope arbitrary  _refln.B_mease.lconversion_arbitrary#¤{¥{¦{§{¨{©{ª{«{H The calculated value of the structure factor in electrons.float.00numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons _refln_F_calc cif_core.dic2.0.1_refln.F_calc_auconversion_arbitrary#­{®{¯{°{±{²{³{´{µ{¶{·{] The calculated value of the structure factor in arbitrary units.ablfloatlnsnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no=  arbitrary--- _refln.F_calc conversion_arbitrary#¹{º{»{¼{½{¾{¿{À{F The measured value of the structure factor in electrons._rfloatctunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no t electronsect _refln_F_meas cif_core.dic2.0.1[0-_refln.F_meas_sigma_refln.F_meas_auassociated_esdconversion_arbitrary.0esdf#Â{Ã{Ä{Å{Æ{Ç{È{É{Ê{Ë{Ì{Í{L The measured value of the structure factor in arbitrary units.floatsimnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?'no*A arbitrary _refln.F_meas_sigma_au_refln.F_measgassociated_esdconversion_arbitrary??esd#Ï{Ð{Ñ{Ò{Ó{Ô{Õ{Ö{×{s The standard uncertainty (estimated standard deviation) of _refln.F_meas in electrons.ffloat.clnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  electrons _refln_F_sigmahe cif_core.dic2.0.1 tw _refln.F_meas_refln.F_meas_sigma_au associated_valueconversion_arbitrary#Ù{Ú{Û{Ü{Ý{Þ{ß{à{á{â{ã{| The standard uncertainty (estimated standard deviation) of _refln.F_meas_au in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no d arbitrary id_refln.F_meas_au_refln.F_meas_sigma associated_valueconversion_arbitrary#å{æ{ç{è{é{ê{ë{ì{g The calculated value of the squared structure factor in electrons squared.ffloatne_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_squared_refln_F_squared_calc  cif_core.dic2.0.1nci#î{ï{ð{ñ{ò{ó{ô{õ{ö{e The measured value of the squared structure factor in electrons squared.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no electrons_squaredcup_refln_F_squared_meastom cif_core.dic2.0.1ne_#ø{ù{ú{û{ü{ý{þ{ÿ{|† The standard uncertainty (derived from measurement) of the squared structure factor in electrons squared.abfloat{numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noelectrons_squared_refln_F_squared_sigmaul cif_core.dic2.0.1mpo#||||||| | |B The code identifying the class to which this reflection has been assigned. This code must match a value of _reflns_class.code. Reflections may be grouped into classes for a variety of purposes. For example, for modulated structures each reflection class may be defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_refln_class_code cif_core.dic2.3# | |||||||l This data item is a pointer to _exptl_crystal.id in the EXPTL_CRYSTAL category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*meayes_refln_crystal_idqua cif_core.dic2.0.1onv_exptl_crystal.idrefln{2 exptl_crystal{_exptl_crystal.id#||||||||||| |!|Í The d spacing in angstroms for this reflection. This is related to the (sin theta)/lambda value by the expression _refln.d_spacing = 2/(_refln.sint/lambda).floatn_anumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._refln_d_spacing cif_core.dic2.3t##|$|%|&|'|(|)|*|+|,|-|V The figure of merit m for this reflection. int P~alpha~ exp(i*alpha) dalpha m = -------------------------------- int P~alpha~ dalpha P~a~ = the probability that the phase angle a is correct int is taken over the range alpha = 0 to 2 pi.ThfloatvalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noha0.00.0mp.0.0#/|0|1|2|3|4|5|µ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors.d vcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*|sino_refln_include_status cif_core.dic2.3+ _refln.status][+ alternateo<-xhlef "&% (lower-case letter o for 'observed') satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low exceeds _reflns.threshold_expression satisfies _refine.ls_d_res_high satisfies _refine.ls_d_res_low does not exceed _reflns.threshold_expressionsystematically absent reflectionunreliable measurement -- not useddoes not satisfy _refine.ls_d_res_highdoes not satisfy _refine.ls_d_res_low#7|8|9|:|;|<|=|>|?|@|A|B|Þ Miller index h of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.intnumb [+-]?[0-9]+yes_refln_index_h cif_core.dic2.0.1 _refln.index_k_refln.index_l miller_index#D|E|F|G|H|I|J|K|L|M|Þ Miller index k of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category. intenumb [+-]?[0-9]+ayesc_refln_index_ktu cif_core.dic2.0.1]?|_refln.index_h_refln.index_l miller_index#O|P|Q|R|S|T|U|V|W|X|Þ Miller index l of the reflection. The values of the Miller indices in the REFLN category must correspond to the cell defined by cell lengths and cell angles in the CELL category.ueintunumb [+-]?[0-9]+.yesa_refln_index_l cif_core.dic2.0.1)([_refln.index_h_refln.index_k miller_index#Z|[|\|]|^|_|`|a|b|c|n The calculated value of the intensity in the same units as _refln.intensity_meas.float ThnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno.f_refln_intensity_calc cif_core.dic2.0.19]+#e|f|g|h|i|j|k|l|2 The measured value of the intensity.uefloatbitnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refln_intensity_meas cif_core.dic2.0.1 #n|o|p|q|r|s|t|u| The standard uncertainty (derived from measurement) of the intensity in the same units as _refln.intensity_meas.ma floatssonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_refln_intensity_sigma cif_core.dic2.0.1#w|x|y|z|{|||}|~|e Mean path length in millimetres through the crystal for this reflection._sqfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no millimetres0.00.00.0._refln_mean_path_length_tbar cif_core.dic2.3 #€||‚|ƒ|„|…|†|‡|ˆ|‰|Š|“ The calculated value of the structure factor in arbitrary units reflecting only the contribution of the solvent model..floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary_refln.rcsb_F_calc_part_solventt cif_rcsb.dic1.1m#Œ||Ž|||‘|’|“|”| The calculated value of the structure factor in arbitrary units including the contribution of the solvent model.mpofloat|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary_refln.rcsb_F_calc_with_solventi cif_rcsb.dic1.1h#–|—|˜|™|š|›|œ||ž|E The structure factor F(-h,-k,-l) of the Friedel pair. ed floatch numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?~no # |¡|¢|£|¤|‹ The standard uncertainty (derived from measurement) of the structure factor F(-h,-k,-l) of the Friedel pair. sfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#¦|§|¨|©|ª|B The structure factor F(h,k,l) of the Friedel pair. [_float}'`numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nonv#¬|­|®|¯|°|ˆ The standard uncertainty (derived from measurement) of the structure factor F(h,k,l) of the Friedel pair. floatfornumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no #²|³|´|µ|¶|× The isomorphous Hendrickson-Lattman coefficient A~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nor #¸|¹|º|»|¼|× The isomorphous Hendrickson-Lattman coefficient B~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.0float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#¾|¿|À|Á|Â|× The isomorphous Hendrickson-Lattman coefficient C~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.-float|sinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno[+#Ä|Å|Æ|Ç|È|× The isomorphous Hendrickson-Lattman coefficient D~iso~ for this reflection. Ref: Hendrickson, W. A. & Lattman, E. E. (1970). Acta Cryst. B26, 136-143.sfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nosf#Ê|Ë|Ì|Í|Î|] The intensity of the I(-h,-k,-l) partner of the Friedel pair. s_hfloatatinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#Ð|Ñ|Ò|Ó|Ô|Œ The standard uncertainty (derived from measurement) of the intensity I(-h,-k,-l) partner of the Friedel pair. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno#Ö|×|Ø|Ù|Ú|Z The intensity of the I(h,k,l) partner of the Friedel pair. ndfloateflnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enohe#Ü|Ý|Þ|ß|à|‰ The standard uncertainty (derived from measurement) of the intensity I(h,k,l) partner of the Friedel pair. floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#â|ã|ä|å|æ|g The amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).float]+.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fno_r#è|é|ê|ë|ì|‡ The the standard deviation of the amplitude difference of the Friedel pair, D(hkl) = F(hkl) - F(-h-k-l).yfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no#î|ï|ð|ñ|ò|„ The calculated structure-factor phase in degrees reflecting only the contribution of the solvent model.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegreesn#_refln.rcsb_phase_calc_part_solvent. cif_rcsb.dic1.1#ô|õ|ö|÷|ø|ù|ú|û|ü|~ The calculated structure-factor phase in degrees including the contribution of the solvent model.oafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noefdegreesg#_refln.rcsb_phase_calc_with_solvent cif_rcsb.dic1.1#þ|ÿ|}}}}}}}? The calculated structure-factor phase in degrees.nfloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]nodegreesl_refln_phase_calc0 cif_core.dic2.0.1an_#} } } } } }}}}= The measured structure-factor phase in degrees. ThfloatvalnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnohedegrees._refln_phase_measumb cif_core.dic2.0.1][0#}}}}}}}}}I Status of a reflection in the structure-refinement process.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* Thnoedincl_refln_refinement_status cif_core.dic2.0.1e cinclexclextnincluded in ls processexcluded from ls processexcluded due to extinction#}}}} }!}"}#}$}%}&}r This data item is a pointer to _reflns_scale.group_code in the REFLNS_SCALE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yes_refln_scale_group_code( cif_core.dic2.0.1][0_reflns_scale.group_coderefln|3| reflns_scale_reflns_scale.group_code#(})}*}+},}-}.}/}0}1}2}3}4}f The (sin theta)/lambda value in reciprocal angstroms for this reflection.float]?|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noreciprocal_angstroms0.00.0.0.0_refln_sint/lambda cif_core.dic2.0.1 #6}7}8}9}:};}<}=}>}?}@}µ Classification of a reflection so as to indicate its status with respect to inclusion in the refinement and the calculation of R factors. ucoded uuchareri)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*turno(h_refln_observed_status cif_core.dic2.0.1?((o<-xhlf+eg "&%. satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, unobserved by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliablesystematically absent reflectionunreliable measurement -- not useddoes not satisfy _refine.ls_d_res_highdoes not satisfy _refine.ls_d_res_low satisfies _refine.ls_d_res_high, satisfies _refine.ls_d_res_low, observed by _reflns.observed_criterion, not flagged as systematically absent, not flagged as unreliable, excluded from refinement so as to be included in the calculation of a 'free' R factor0#B}C}D}E}F}G}H}I}J}K}Í The symmetry reinforcement factor corresponding to the number of times the reflection indices are generated identically from the space-group symmetry operations.70)int numb [+-]?[0-9]+1no481148481]?|_refln_symmetry_epsilon) cif_core.dic2.0.1#M}N}O}P}Q}R}S}T}U}V}á The number of symmetry-equivalent reflections. The equivalent reflections have the same structure-factor magnitudes because of the space-group symmetry and the Friedel relationship.|intnumb [+-]?[0-9]+no481148481_refln_symmetry_multiplicity cif_core.dic2.0.1y (#X}Y}Z}[}\}]}^}_}`}a}ñ The mean wavelength in angstroms of radiation used to measure this reflection. This is an important parameter for data collected using energy-dispersive detectors or the Laue method.ty floatl) numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(no?| angstroms)([0.00.0[+.0.0_refln_wavelength| cif_core.dic2.0.1#c}d}e}f}g}h}i}j}k}l}m}} This data item is a pointer to _diffrn_radiation.wavelength_id in the DIFFRN_RADIATION category.0-9codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_refln_wavelength_id cif_core.dic2.0.1_diffrn_radiation_wavelength.idrefln1diffrn_radiation_wavelengthf_diffrn_radiation_wavelength.id #o}p}q}r}s}t}u}v}w}x}y}z}{}E The measured value of the intensity in arbitrary units.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anoon arbitrary di_refln_sys_abs.sigmaIhe associated_esd= esd-#}}~}}€}}‚}ƒ}„}…}ù The ratio of _refln_sys_abs.I to _refln_sys_abs.sigmaI. Used to evaluate whether a reflection that should be systematically absent according to the designated space group is in fact absent. mofloatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no#‡}ˆ}‰}Š}‹}õ Miller index h of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.intnumb [+-]?[0-9]++yes+_refln_sys_abs.index_k_refln_sys_abs.index_l miller_index#}Ž}}}‘}’}“}õ Miller index k of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.eslintfnumb [+-]?[0-9]+eyes_refln_sys_abs.index_h_refln_sys_abs.index_l miller_index#•}–}—}˜}™}š}›}õ Miller index l of the reflection. The values of the Miller indices in the REFLN_SYS_ABS category must correspond to the cell defined by cell lengths and cell angles in the CELL category.}intnumb [+-]?[0-9]+yes_refln_sys_abs.index_h_refln_sys_abs.index_k miller_index#}ž}Ÿ} }¡}¢}£}| The standard uncertainty (estimated standard deviation) of _refln_sys_abs.I in arbitrary units.floatd fnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no arbitrary_refln_sys_abs.Iassociated_value#¥}¦}§}¨}©}ª}«}¬}ƒ The value of the overall isotropic displacement parameter estimated from the slope of the Wilson plot.cfloat][0numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noalangstroms_squared}#®}¯}°}±}²}³}w The proportion of Friedel-related reflections present in the number of 'independent' reflections specified by the item _reflns.number_all. This proportion is calculated as the ratio: [N(Crystal class) - N(Laue symmetry)] / N(Laue symmetry) where, working from the DIFFRN_REFLN list, N(Crystal class) is the number of reflections obtained on averaging under the symmetry of the crystal class N(Laue symmetry) is the number of reflections obtained on averaging under the Laue symmetry. Examples: (a) For centrosymmetric structures, the value of _reflns.Friedel_coverage is necessarily equal to 0.0, as the crystal class is identical to the Laue symmetry. (b) For whole-sphere data for a crystal in the space group P1, _reflns.Friedel_coverage is equal to 1.0, as no reflection h k l is equivalent to -h -k -l in the crystal class and all Friedel pairs {h k l; -h -k -l} have been measured. (c) For whole-sphere data in space group Pmm2, _reflns.Friedel_coverage will be < 1.0 because although reflections h k l and -h -k -l are not equivalent when h k l indices are nonzero, they are when l=0. (d) For a crystal in space group Pmm2, measurements of the two inequivalent octants h >= 0, k >=0, l lead to the same value as in (c), whereas measurements of the two equivalent octants h >= 0, k, l >= 0 will lead to a zero value for _reflns.Friedel_coverage. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noed0.00.01.0, 0.01.01.0 _reflns_Friedel_coverage cif_core.dic2.3 #µ}¶}·}¸}¹}º}»}¼}½}¾}Í A description of the method by which a subset of reflections was selected for exclusion from refinement so as to be used in the calculation of a 'free' R factor.rcetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dicnoerv The data set was sorted with l varying most rapidly and h varying least rapidly. Every 10th reflection in this sorted list was excluded from refinement and included in the calculation of a 'free' R factor.#À}Á}Â}Ã}Ä}Å}Æ}“ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionafloatumbnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?|nogs0.00.0.0.0#È}É}Ê}Ë}Ì}Í}Î}â Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodi0.00.0_a.0.0#Ð}Ñ}Ò}Ó}Ô}Õ}Ö}Œ The smallest value for the interplanar spacings for the reflection data. This is called the highest resolution.floaton numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnofa angstroms ab0.00.0oa.0.0_reflns_d_resolution_high][0 cif_core.dic2.0.1-9]#Ø}Ù}Ú}Û}Ü}Ý}Þ}ß}à}á}â}Š The largest value for the interplanar spacings for the reflection data. This is called the lowest resolution.orfloatponnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? note angstromsnt0.00.0.0.0_reflns_d_resolution_low cif_core.dic2.0.1#ä}å}æ}ç}è}é}ê}ë}ì}í}î}_ A description of special aspects of the data-reduction procedures. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noed‡ Merging and scaling based on only those reflections with I > sig(I).f#ð}ñ}ò}ó}ô}õ}ö}i The method used for data reduction. Note that this is not the computer program used, which is described in the SOFTWARE category, but the method itself. This data item should be used to describe significant methodological options used within the data-reduction programs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*}noœ Profile fitting by method of Kabsch (1987). Scaling used spherical harmonic coefficients.#ø}ù}ú}û}ü}ý}þ} A description of reflection data not covered by other data names. This should include details of the Friedel pairs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_reflns_special_details  cif_core.dic2.0.1pic#~~~~~~~~M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idreflns1entry  _entry.idpor# ~ ~ ~ ~ ~~~~~~š Maximum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_max. intonumb [+-]?[0-9]+tno _reflns_limit_h_maxh cif_core.dic2.0.1on #~~~~~~~~š Minimum value of the Miller index h for the reflection data. This need not have the same value as _diffrn_reflns.limit_h_min. _intdnumb [+-]?[0-9]+ noar_reflns_limit_h_miny cif_core.dic2.0.1s i#~~~ ~!~"~#~$~š Maximum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_max.s int numb [+-]?[0-9]+ nore_reflns_limit_k_max  cif_core.dic2.0.1Pmm#&~'~(~)~*~+~,~-~š Minimum value of the Miller index k for the reflection data. This need not have the same value as _diffrn_reflns.limit_k_min.meint numb [+-]?[0-9]+anots_reflns_limit_k_minh cif_core.dic2.0.1 as#/~0~1~2~3~4~5~6~š Maximum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_max.int numb [+-]?[0-9]+nos__reflns_limit_l_max_ cif_core.dic2.0.1}#8~9~:~;~<~=~>~?~š Minimum value of the Miller index l for the reflection data. This need not have the same value as _diffrn_reflns.limit_l_min. int numb [+-]?[0-9]+no_reflns_limit_l_min" cif_core.dic2.0.1dic#A~B~C~D~E~F~G~H~I The total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used. The item _reflns.details describes the reflection data.intnumb [+-]?[0-9]+no00.0Re_reflns_number_total cif_core.dic2.0.1 #J~K~L~M~N~O~P~Q~R~S~ The number of reflections in the REFLN list (not the DIFFRN_REFLN list) that are significantly intense, satisfying the criterion specified by _reflns.threshold_expression. This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details.intnumb [+-]?[0-9]+no000. _reflns_number_gtfor cif_core.dic2.3 #U~V~W~X~Y~Z~[~\~]~^~4 The number of reflections in the REFLN list (not the DIFFRN_REFLN list) classified as observed (see _reflns.observed_criterion). This number may contain Friedel-equivalent reflections according to the nature of the structure and the procedures used.intenumb [+-]?[0-9]+ no 00ef.0 _reflns_number_observeda cif_core.dic2.0.1~j~#`~a~b~c~d~e~f~g~h~i~¸ The criterion used to classify a reflection as 'observed'. This criterion is usually expressed in terms of a sigma(I) or sigma(F) threshold.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* fono _reflns_observed_criterionca cif_core.dic2.0.1"" _reflns.observed_criterion_sigma_F_reflns.observed_criterion_sigma_I_reflns.observed_criterion_I_min_reflns.observed_criterion_I_max_reflns.observed_criterion_F_min_reflns.observed_criterion_F_max alternatealternatealternatealternatealternatealternate >2sigma(I)#k~l~m~n~o~p~q~r~s~t~u~v~† The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of F.?[floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nno _reflns.observed_criterion_reflns.observed_criterion_I_max alternateconvention#x~y~z~{~|~}~~~… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of F. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ono>  _reflns.observed_criterion_reflns.observed_criterion_I_min alternateconvention#€~~‚~ƒ~„~…~†~† The criterion used to classify a reflection as 'observed' expressed as an upper limit for the value of I. floata inumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inoat _reflns.observed_criterion_reflns.observed_criterion_F_max:" alternateconvention]#ˆ~‰~Š~‹~Œ~~Ž~… The criterion used to classify a reflection as 'observed' expressed as a lower limit for the value of I.}floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnoot _reflns.observed_criterion_reflns.observed_criterion_F_minde alternateconventionr#~‘~’~“~”~•~–~ˆ The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(F).float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_reflns.observed_criterion_reflns.observed_criterion_sigma_I alternateconvention#˜~™~š~›~œ~~ž~ˆ The criterion used to classify a reflection as 'observed' expressed as a multiple of the value of sigma(I).floatsamnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no"_reflns.observed_criterion_reflns.observed_criterion_sigma_F alternateconvention# ~¡~¢~£~¤~¥~¦~> The R value for merging all intensities in this data set.vefloatue numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?rnoef#¨~©~ª~«~¬~a The R value for merging intensities satisfying the observed criteria in this data set.ex floatlecnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano_reflns.ndb_Rmerge_I_obs cif_rcsb.dic1.1_#®~¯~°~±~²~³~´~µ~ The precision-indicating merging R factor value Rpim, for merging all intensities in this data set. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.flnfloat. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nore#·~¸~¹~º~»~3 The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in this data set. sum~i~ [N~i~/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rrim = ---------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135.cfloat nanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cno #½~¾~¿~À~Á~% R Sym value in percent.0float. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_reflns.ndb_Rsym_value cif_rcsb.dic1.12.0#Ã~Ä~Å~Æ~Ç~È~É~Ê~Ë~Ì~* Overall Chi-squared statistic. floatbernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoe _reflns.rcsb_chi_squared cif_rcsb.dic1.1-#Î~Ï~Ð~Ñ~Ò~Ó~Ô~Õ~ß The optical resolution of the data set, d(opt), is the expected minimum distance between two resolved peaks in an electron-density map. d(opt) = {2[sigma(Patt)2^ + sigma(sph)2^]}1/2^ sigma(Patt) = standard deviation of the Gaussian function fitted to the Patterson origin peak sigma(sph) = standard deviation of the Gaussian function fitted to the origin peak of the spherical interference function, representing the Fourier transform of a sphere with radius 1/dmin dmin = nominal resolution (_reflns.d_resolution_high) Ref: Vaguine, A. A., Richelle, J. & Wodak, S. J. (1999). Acta Cryst. D55, 191-205. (see also http://www.ysbl.york.ac.uk/~alexei/sfcheck.html) Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. floatflenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#×~Ø~Ù~Ú~Û~ The highest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno'  angstromspre0.00.0mi.0.0_reflns.rcsb_d_res_high_optb cif_rcsb.dic1.1[1.2[#Ý~Þ~ß~à~á~â~ã~ä~å~æ~ç~è~é~ The lowest optical resolution for this reflection data set as determined by computational method _reflns.pdbx_d_res_opt_method. crfloatto numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?vno  angstroms0.00.0((.0.0_reflns.rcsb_d_res_low_opt[+ cif_rcsb.dic1.120.5#ë~ì~í~î~ï~ð~ñ~ò~ó~ô~õ~ö~÷~² The computational method used to determine the optical resolution limits _reflns.pdbx_d_res_high_opt and _reflns.pdbx_d_res_low_opt.lotextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*]?|no[0_reflns.rcsb_d_res_opt_method)?c cif_rcsb.dic1.1.SFCHECKi#ù~ú~û~ü~ý~þ~ÿ~^ The ratio of the average intensity to the average uncertainty, /. o floatflenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no _reflns.ndb_netI_over_av_sigmaI- cif_rcsb.dic1.1e#   t The mean of the ratio of the intensities to their standard uncertainties, .floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enos _reflns.ndb_netI_over_sigmaI cif_rcsb.dic1.1# C Total number of measured reflections. intnumb [+-]?[0-9]+no23000140000??#5 Overall redundancy for this data set (%).float~numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_reflns.ndb_redundancy cif_rcsb.dic1.1t# !"#$%H Resolution (angstrom) for reflections with / = 2.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#'()*+,G Resolution (angstroms) for reflections with = 2. float | numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no  angstromsum~#./0123C Number of reflections rejected in scaling operations. intnnumb [+-]?[0-9]+ino _reflns.rcsb_scaling_rejects cif_rcsb.dic1.1o#56789:;<G The percentage of geometrically possible reflections represented by reflections that satisfy the resolution limits established by _reflns.d_resolution_high and _reflns.d_resolution_low and the observation limit established by _reflns.observed_criterion.]floatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0#>?@ABCDD The threshold, usually based on multiples of u(I), u(F^2^) or u(F), that serves to identify significantly intense reflections, the number of which is given by _reflns.number_gt. These reflections are used in the calculation of _refine.ls_R_factor_gt.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no i_reflns_threshold_expression cif_core.dic2.3 _reflns.observed_criterionsu alternate I>2u(I)n#FGHIJKLMNOPQ³ For each reflection class, the residual factor R(F^2^) calculated on the squared amplitudes of the observed and calculated structure factors for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. sum | F(obs)^2^ - F(calc)^2^ | R(Fsqd) = ------------------------------- sum F(obs)^2^ F(obs)^2^ = squares of the observed structure-factor amplitudes F(calc)^2^ = squares of the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.float?((numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?fnohi0.00.0f_0.0._reflns_class_R_Fsqd_factor cif_core.dic2.3#STUVWXYZ[\æ For each reflection class, the residual factor R(I) for the reflections judged significantly intense (i.e. satisfying the threshold specified by _reflns.threshold_expression) and included in the refinement. This is most often calculated in Rietveld refinements against powder data, where it is referred to as R~B~ or R~Bragg~. sum | I(obs) - I(calc) | R(I) = ------------------------ sum | I(obs) | I(obs) = the net observed intensities I(calc) = the net calculated intensities and the sum is taken over the reflections of this class.. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lnock0.00.0We0.0._reflns_class_R_I_factor cif_core.dic2.3#^_`abcdefgÛ For each reflection class, the residual factor for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class. floatas numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0?|0.0._reflns_class_R_factor_all?v cif_core.dic2.3#ijklmnopqr For each reflection class, the residual factor for significantly intense reflections (see _reflns.threshold_expression) included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. This is the conventional R factor. See also the definition of _reflns_class.wR_factor_all. sum | F(obs) - F(calc) | R = ------------------------ sum | F(obs) | F(obs) = the observed structure-factor amplitudes F(calc) = the calculated structure-factor amplitudes and the sum is taken over the reflections of this class.-float)([numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nosb0.00.00.0._reflns_class_R_factor_gt cif_core.dic2.3#tuvwxyz{|}> The code identifying a certain reflection class.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_reflns_class_codeaI cif_core.dic2.31m1s2???#€‚ƒ„…†‡ˆÖ For each reflection class, the smallest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the highest resolution.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tno angstroms0.00.0-90.0._reflns_class_d_res_high cif_core.dic2.3#Š‹ŒŽ‘’“”Ô For each reflection class, the largest value in angstroms for the interplanar spacings for the reflections used in the refinement. This is called the lowest resolution.float-9]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms0.00.00.0._reflns_class_d_res_low cif_core.dic2.3 #–—˜™š›œžŸ 3 Description of each reflection class.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_reflns_class_description  cif_core.dic2.3e"m=1 first order satellitesH0L0 common projection reflections??#¢£¤¥¦§¨©ª«€ For each reflection class, the number of significantly intense reflections (see _reflns.threshold_expression) in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel- equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details.intnumb [+-]?[0-9]+no00Th0.su_reflns_class_number_gt, cif_core.dic2.3,#­®¯°±²³´µ¶= For each reflection class, the total number of reflections in the REFLN list (not the DIFFRN_REFLN list). This may include Friedel-equivalent reflections (i.e. those which are symmetry-equivalent under the Laue symmetry but inequivalent under the crystal class) according to the nature of the structure and the procedures used. Any special characteristics of the reflections included in the REFLN list should be described using the item _reflns.details. sqinttnumb [+-]?[0-9]+ano 00re0.he_reflns_class_number_total  cif_core.dic2.3s#¸¹º»¼½¾¿ÀÁn For each reflection class, the weighted residual factors for all reflections included in the refinement. The reflections also satisfy the resolution limits established by _reflns_class.d_res_high and _reflns_class.d_res_low. See also _reflns_class.R_factor_ definitions. ( sum w [ Y(obs) - Y(calc) ]^2^ )^1/2^ wR = ( ------------------------------ ) ( sum w Y(obs)^2^ ) Y(obs) = the observed amplitude specified by _refine.ls_structure_factor_coef Y(calc) = the calculated amplitude specified by _refine.ls_structure_factor_coef w = the least-squares weight and the sum is taken over the reflections of this class.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no 0.00.0d 0.0._reflns_class_wR_factor_all  cif_core.dic2.3e#ÃÄÅÆÇÈÉÊËÌ@ The code identifying a scale _reflns_scale.meas_F, _reflns_scale.meas_F_squared or _reflns_scale.meas_intensity. These are linked to the REFLN list by the _refln.scale_group_code. These codes need not correspond to those in the DIFFRN_SCALE list.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yesa_reflns_scale_group_code cif_core.dic2.0.19]+_refln.scale_group_code12c1c2????#ÎÏÐÑÒÓÔÕÖר? A scale associated with _reflns_scale.group_code. floatflenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino 0.00.0le.0.0_reflns_scale_meas_F cif_core.dic2.0.1ns_#ÚÛÜÝÞßàáâã? A scale associated with _reflns_scale.group_code. float= -numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? norv0.00.0r .0.0_reflns_scale_meas_F_squared cif_core.dic2.0.1 #åæçèéêëìíî? A scale associated with _reflns_scale.group_code..floatns_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_scale_meas_intensity cif_core.dic2.0.1 #ðñòóôõö÷øù‘ Residual factor Rmerge for all reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection)([floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no000.00.00..0.0_reflns_shell_Rmerge_F_allre cif_core.dic2.0.1#ûüýþÿ€€€€€q The value of Rmerge(F) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | F~j~ - | ) Rmerge(F) = -------------------------------- sum~i~ ( sum~j~ ) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.float?((numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?sno0.00.00.0._reflns_shell_Rmerge_F_gt cif_core.dic2.3_reflns_shell.Rmerge_F_obs alternate#€€€ € € € € €€€€€ä Residual factor Rmerge for reflections that satisfy the resolution limits established by _reflns_shell.d_res_high and _reflns_shell.d_res_low and the observation criterion established by _reflns.observed_criterion. sum~i~(sum~j~|F~j~ - |) Rmerge(F) = -------------------------- sum~i~(sum~j~) F~j~ = the amplitude of the jth observation of reflection i = the mean of the amplitudes of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell_Rmerge_F_obs cif_core.dic2.0.1#€€€€€€€€€€ The value of Rmerge(I) for all reflections in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection float]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no0.00.0.0.0_reflns_shell_Rmerge_I_all cif_core.dic2.0.1#€€ €!€"€#€$€%€&€'€r The value of Rmerge(I) for significantly intense reflections (see _reflns.threshold_expression) in a given shell. sum~i~ ( sum~j~ | I~j~ - | ) Rmerge(I) = -------------------------------- sum~i~ ( sum~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.00.0._reflns_shell_Rmerge_I_gttio cif_core.dic2.3f_reflns_shell.Rmerge_I_obsec alternate th#)€*€+€,€-€.€/€0€1€2€3€4€b The value of Rmerge(I) for reflections classified as 'observed' (see _reflns.observed_criterion) in a given shell. sum~i~(sum~j~|I~j~ - |) Rmerge(I) = -------------------------- sum~i~(sum~j~) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflectionfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell_Rmerge_I_obs cif_core.dic2.0.1#6€7€8€9€:€;€<€=€>€?€² The smallest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the highest resolution. lfloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?oyesI angstroms0.00.0ar.0.0_reflns_shell_d_res_high cif_core.dic2.0.1ns_#A€B€C€D€E€F€G€H€I€J€K€° The highest value in angstroms for the interplanar spacings for the reflections in this shell. This is called the lowest resolution.floatrounumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no[+ angstroms0.00.000.0.0_reflns_shell_d_res_lowF cif_core.dic2.0.1ns_#M€N€O€P€Q€R€S€T€U€V€W€Ô The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.floatrefnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no!_reflns_shell_meanI_over_sigI_all cif_core.dic2.0.1#Y€Z€[€\€]€^€_€`€A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell. floatidunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno b _reflns_shell_meanI_over_sigI_gt cif_core.dic2.3 _reflns_shell.meanI_over_uI_gtj~replaces#b€c€d€e€f€g€h€i€j€k€7 The ratio of the mean of the intensities of the reflections classified as 'observed' (see _reflns.observed_criterion) in this shell to the mean of the standard uncertainties of the intensities of the 'observed' reflections in this shell.|float9]+numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nos_!_reflns_shell_meanI_over_sigI_obs cif_core.dic2.0.1#m€n€o€p€q€r€s€t€Ô The ratio of the mean of the intensities of all reflections in this shell to the mean of the standard uncertainties of the intensities of all reflections in this shell.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?=notu_reflns_shell_meanI_over_uI_all  cif_core.dic2.3 !_reflns_shell.meanI_over_sigI_all  replacedby r#v€w€x€y€z€{€|€}€~€€A The ratio of the mean of the intensities of the significantly intense reflections (see _reflns.threshold_expression) in this shell to the mean of the standard uncertainties of the intensities of the significantly intense reflections in this shell.€float€numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no f_reflns_shell_meanI_over_uI_gtsf cif_core.dic2.3  !_reflns_shell.meanI_over_sigI_gt_reflns_shell.meanI_over_sigI_obsll. alternatealternatecr#€‚€ƒ€„€…€†€‡€ˆ€‰€Š€U The total number of reflections measured for this shell. int numb [+-]?[0-9]+nnoti!_reflns_shell_number_measured_alle a cif_core.dic2.0.1 #Œ€€Ž€€€‘€’€“€— The number of significantly intense reflections (see _reflns.threshold_expression) measured for this shell.intnumb [+-]?[0-9]+nore000.0. _reflns_shell_number_measured_gt cif_core.dic2.3!_reflns_shell.number_measured_obs alternate#•€–€—€˜€™€š€›€œ€€ž€Ÿ€ € The number of reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.nintinumb [+-]?[0-9]+mno i!_reflns_shell_number_measured_obs  cif_core.dic2.0.1 #¢€£€¤€¥€¦€§€¨€©€f The number of unique reflections it is possible to measure in this shell.int0numb [+-]?[0-9]+ano00.0_reflns_shell_number_possible cif_core.dic2.0.1#«€¬€­€®€¯€°€±€²€³€´€~ The total number of measured reflections which are symmetry- unique after merging for this shell. intRnumb [+-]?[0-9]+-no- _reflns_shell_number_unique_all  cif_core.dic2.0.1 =#¶€·€¸€¹€º€»€¼€½€î The total number of significantly intense reflections (see _reflns.threshold_expression) resulting from merging measured symmetry-equivalent reflections for this resolution shell.?intnumb [+-]?[0-9]+no00Rm0._reflns_shell_number_unique_gtef cif_core.dic2.3_reflns_shell.number_unique_obs alternate€#¿€À€Á€Â€Ã€Ä€Å€Æ€Ç€È€É€Ê€Æ The total number of measured reflections classified as 'observed' (see _reflns.observed_criterion) which are symmetry-unique after merging for this shell.--int numb [+-]?[0-9]+sno _reflns_shell_number_unique_obsh cif_core.dic2.0.1 #̀̀΀πЀрҀӀ The precision-indicating merging R factor value Rpim, for merging all intensities in a given shell. sum~i~ [1/(N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rpim = -------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. Thfloatue numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enos #Հր׀؀ـ9 The redundancy-independent merging R factor value Rrim, also denoted Rmeas, for merging all intensities in a given shell. sum~i~ [N~i~ /( N~i~ - 1)]1/2^ sum~j~ | I~j~ - | Rrim = -------------------------------------------------------- sum~i~ ( sum~j~ I~j~ ) I~j~ = the intensity of the jth observation of reflection i = the mean of the intensities of all observations of reflection i N~i~ = the redundancy (the number of times reflection i has been measured). sum~i~ is taken over all reflections sum~j~ is taken over all observations of each reflection. Ref: Diederichs, K. & Karplus, P. A. (1997). Nature Struct. Biol. 4, 269-275. Weiss, M. S. & Hilgenfeld, R. (1997). J. Appl. Cryst. 30, 203-205. Weiss, M. S. (2001). J. Appl. Cryst. 34, 130-135. ifloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#ۀ܀݀ހ߀% R sym value in percent.uI_floateplnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0.0.0_reflns_shell.ndb_Rsym_value cif_rcsb.dic1.1n#á€â€ã€ä€å€æ€ç€è€é€ê€: Chi-squared statistic for this resolution shell. 'floatlecnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?|no[0_reflns_shell.rcsb_chi_squared? cif_rcsb.dic1.1l#ì€í€î€ï€ð€ñ€ò€ó€é The mean of the ratio of the intensities to their standard uncertainties of all reflections in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_all = itifloatlecnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#õ€ö€÷€ø€ù€ The mean of the ratio of the intensities to their standard uncertainties of observed reflections (see _reflns.observed_criterion) in the resolution shell. _reflns_shell.pdbx_netI_over_sigmaI_obs = rfloatee numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?unoes#û€ü€ý€þ€ÿ€) Redundancy for the current shell.([efloat)? numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?noef_reflns_shell.ndb_redundancy cif_rcsb.dic1.1#¹ The number of rejected reflections in the resolution shell. Reflections may be rejected from scaling by setting the observation criterion, _reflns.observed_criterion. ns_intrnumb [+-]?[0-9]+eno# ‰ The percentage of geometrically possible reflections represented by all reflections measured for this shell. floatshenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0er.0.0"_reflns_shell_percent_possible_alls_ cif_core.dic2.0.1#Ü The percentage of geometrically possible reflections represented by significantly intense reflections (see _reflns.threshold_expression) measured for this shell.float_nunumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no0.00.0100.00.0100.0100.0!_reflns_shell_percent_possible_gt cif_core.dic2.3 "_reflns_shell.percent_possible_obsre alternate t# !"#$%&Å The percentage of geometrically possible reflections represented by reflections classified as 'observed' (see _reflns.observed_criterion) for this shell.al floatsurnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? notR0.00.0.0.0"_reflns_shell_percent_possible_obse_ cif_core.dic2.0.1.0.#()*+,-./01b This data item is a pointer to _citation.id in the CITATION category.s.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*etrnont _citation.idsoftware1 citation _citation.id#3456789:;<_ The classification of the program according to its major function.uline€uchar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes  data collectiondata reductionphasingmodel buildingrefinementvalidationothere???????u#>?@ABCD8 The compiler used to compile the software.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noConvex FortrangccDEC C ???i#FGHIJKLG The version of the compiler used to compile the software.-linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no  3.12.1 alpha??er#NOPQRST The recognized contact author of the software. This could be the original author, someone who has modified the code or someone who maintains the code. It should be the person most commonly associated with the code.99linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*snoHi T. Alwyn JonesAxel Brunger ?? #VWXYZ[\d The e-mail address of the person specified in _software.contact_author.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nobourne@sdsc.edue#^_`abcd1 The date the software was released.I~jlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*-no  1991-10-011990-04-30??~j#fghijklG Any prerequisite software required to run _software.name.nlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no PDBlib class library#nopqrst* Description of the software. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no3-'Uses method of restrained least squares #vwxyz{|; The hardware upon which the software was run.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noR Sun Sparc 10 model 41Dec Alpha 3000 model 500SSilicon Graphics ElanCompaq PC 486/66+????#~€‚ƒ„Y The major computing language in which the software is coded.ulineuchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noec  AdaassemblerAwkBasicC++C/C++CcshFortranFortran_77Fortran 77Fortran 90JavaJava & FortrankshPascalPerlPythonshTclOther?????????????????????#†‡ˆ‰Š‹Œk The URL for an Internet address at which details of the software can be found.clinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[no6$http://rosebud.sdsc.edu/projects/pb/IUCr/software.htmlftp://ftp.sdsc.edu/pub/sdsc/biology/??#Ž‘’“”O Any noteworthy modifications to the base software, if applicable.nlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rnooa"Added support for space group F4320-#–—˜™š›œ' The name of the software.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*umbyes('(0*)_pdbx_feature_entry.feature_software_id_pdbx_feature_domain.feature_software_id_pdbx_feature_sequence_range.feature_software_id_pdbx_feature_assembly.feature_software_id_pdbx_feature_monomer.feature_software_idMerlotOXengenX-plor????#žŸ ¡¢£¤¥\ The name of the operating system under which the software runs.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no UltrixOpenVMSDOSWindows 95Windows NTIrixHPUXDEC Unix????????#§¨©ª«¬­_ The version of the operating system under which the software runs.btextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no3.14.2.1??#¯°±²³´µ2 An ordinal index for this category int_numb [+-]?[0-9]+ayesh12 ??#·¸¹º»¼½c The classification of the software according to the most common types.uline.peuchare_o/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noprogramlibrarypackagefilterjiffyotherp?vA6< individual program with limited functionality used by a program at load time collections of programs with multiple functionality filters input and output streams short, simple program all other kinds of software#¿ÀÁÂÃÄÅ* The version of the software.IOlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*`no-zv1.0beta3.1-2unknown????#ÇÈÉÊËÌÍ­ The number as assigned in International Tables for Crystallography Vol. A, specifying the proper affine class (i.e. the orientation-preserving affine class) of space groups (crystallographic space-group type) to which the space group belongs. This number defines the space-group type but not the coordinate system in which it is expressed.intnumb [+-]?[0-9]+no112301230230_space_group_IT_number u cif_core.dic2.3_symmetry.Int_Tables_number( alternate@#$#ÏÐÑÒÓÔÕÖרÙÚô The name of the system of geometric crystal classes of space groups (crystal system) to which the space group belongs. Note that rhombohedral space groups belong to the trigonal system.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_space_group_crystal_system cif_core.dic2.3_symmetry.cell_setting alternate   triclinicmonoclinicorthorhombictetragonaltrigonalhexagonalcubicn??????? #ÜÝÞßàáâãäåæçI This is the unique identifier for the SPACE_GROUP category.oHicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_space_group_id cif_core.dic2.3#éêëìíîïð% _space_group.name_H-M_alt allows any Hermann-Mauguin symbol to be given. The way in which this item is used is determined by the user and in general is not intended to be interpreted by computer. It may, for example, be used to give one of the extended Hermann-Mauguin symbols given in Table 4.3.2.1 of International Tables for Crystallography Vol. A (2002) or a Hermann-Mauguin symbol for a conventional or unconventional setting. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. Subscripts should appear without special symbols. Bars should be given as negative signs before the numbers to which they apply. The commonly used Hermann-Mauguin symbol determines the space- group type uniquely but a given space-group type may be described by more than one Hermann-Mauguin symbol. The space- group type is best described using _space_group.IT_number. The Hermann-Mauguin symbol may contain information on the choice of basis, but not on the choice of origin. To define the setting uniquely, use _space_group.name_Hall or list the symmetry operations. PClinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_space_group_name_H-M_alt cif_core.dic2.3_symmetry.space_group_name_H-MTh alternate laò loop_ _space_group.name_H-M_alt 'C m c m' 'C 2/c 2/m 21/m' 'A m a m'em%three examples for space group No. 63ran#òóôõö÷øùúûüýæ Space-group symbol defined by Hall. Each component of the space-group name is separated by a space or an underscore. The use of a space is strongly recommended. The underscore is only retained because it was used in old CIFs. It should not be used in new CIFs. _space_group.name_Hall uniquely defines the space group and its reference to a particular coordinate system. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981), A37, 921. [See also International Tables for Crystallography Vol. B (2001), Chapter 1.4, Appendix 1.4.2.]linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noor_space_group_name_Hall cif_core.dic2.3_symmetry.space_group_name_Hall alternate P 2c -2ac-I 4bd 2ab 3equivalent to Pca21equivalent to Ia3d th#ÿ‚‚‚‚‚‚‚‚‚ ‚ ‚n An arbitrary identifier that uniquely labels each symmetry operation in the list.bxcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*re_yes_space_group_symop_idor cif_core.dic2.3_symmetry_equiv.id alternate# ‚ ‚‚‚‚‚‚‚‚‚¼ A parsable string giving one of the symmetry operations of the space group in algebraic form. If W is a matrix representation of the rotational part of the symmetry operation defined by the positions and signs of x, y and z, and w is a column of translations defined by the fractions, an equivalent position X' is generated from a given position X by the equation X' = WX + w (Note: X is used to represent bold_italics_x in International Tables for Crystallography Vol. A, Part 5) When a list of symmetry operations is given, it must contain a complete set of coordinate representatives which generates all the operations of the space group by the addition of all primitive translations of the space group. Such representatives are to be found as the coordinates of the general-equivalent position in International Tables for Crystallography Vol. A (2002), to which it is necessary to add any centring translations shown above the general-equivalent position. That is to say, it is necessary to list explicity all the symmetry operations required to generate all the atoms in the unit cell defined by the setting used.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*anoe  _space_group_symop_operation_xyz cif_core.dic2.3 _symmetry_equiv.pos_as_xyznc alternate  x,1/2-y,1/2+z fi† glide reflection through the plane (x,1/4,z), with glide vector 1/2 cre#‚‚‚‚‚‚‚‚‚ ‚!‚"‚² This must match a particular value of _space_group.id, allowing the symmetry operation to be identified with a particular space group.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_space_group_symop_sg_id cif_core.dic2.3#$‚%‚&‚'‚(‚)‚*‚+‚M This data item is a pointer to _entry.id in the ENTRY category. grcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e gyes  _entry.id Thstructne1ce-entryt n _entry.id th#-‚.‚/‚0‚1‚2‚3‚4‚5‚6‚ An automatically generated descriptor for an NDB structure or the unstructured content of the PDB COMPND record.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_struct.ndb_descriptor cif_rcsb.dic1.1y@ 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)-3' ? to#8‚9‚:‚;‚<‚=‚>‚?‚@‚A‚d Estimated formula mass in daltons of the deposited structure assembly.floatorenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no1.01.0co.1.0#C‚D‚E‚F‚G‚H‚I‚C Method used to determine _struct.pdbx_formula_weight.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no MASS SPECCALCULATION??-z#K‚L‚M‚N‚O‚P‚Q‚e Text description of the methodology which produced this model structure.grotextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* wano t_struct.rcsb_model_details  cif_rcsb.dic1.1ng This model was produced from a 10 nanosecond Amber/MD simulation starting from PDB structure ID 1ABC.t? #S‚T‚U‚V‚W‚X‚Y‚Z‚[‚\‚; A description of the type of structure model.nlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mnoatMINIMIZED AVERAGEace?der#^‚_‚`‚a‚b‚c‚d‚á A title for the data block. The author should attempt to convey the essence of the structure archived in the CIF in the title, and to distinguish this structural result from others.ommtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*uninoa ')5'-D(*(I)CP*CP*GP*G)-3T4 lysozyme mutant - S32Ahen egg white lysozyme at -30 degrees Cquail egg white lysozyme at 2 atmospheresb????#f‚g‚h‚i‚j‚k‚l‚u A description of special aspects of this portion of the contents of the asymmetric unit. PCtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noÌ The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.#n‚o‚p‚q‚r‚s‚t‚O This data item is a pointer to _entity.id in the ENTITY category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesd _entity.idis struct_asymu1 entityse _entity.id s#v‚w‚x‚y‚z‚{‚|‚}‚~‚‚Ü The value of _struct_asym.id must uniquely identify a record in the STRUCT_ASYM list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ineyesr %%((!.+_atom_site.label_asym_id_struct_biol_gen.asym_id_struct_ncs_dom_lim.beg_label_asym_id_struct_ncs_dom_lim.end_label_asym_id_pdbx_poly_seq_scheme.asym_id_pdbx_refine_tls_group.beg_label_asym_id_pdbx_refine_tls_group.end_label_asym_id_refine_ls_restr_ncs.pdbx_asym_id_pdbx_struct_asym_gen.asym_id_pdbx_coordinate_model.asym_id_pdbx_unobs_or_zero_occ_residues.label_asym_id_pdbx_unobs_or_zero_occ_atoms.label_asym_id1A2B3abe??? #‚‚‚ƒ‚„‚…‚†‚‡‚ˆ‚q A flag indicating that this entity was originally labeled with a blank PDB chain id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no(_struct_asym.rcsb_blank_PDB_chainid_flag cif_rcsb.dic1.1tYNerYesNo #Š‚‹‚Œ‚‚Ž‚‚‚‘‚’‚“‚N This data item indicates whether the structural elements are modified. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noge_struct_asym.ndb_modifiedy t cif_rcsb.dic1.1 y = #•‚–‚—‚˜‚™‚š‚›‚œ‚‚ž‚F A description of special aspects of the biological unit. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* noerÌ The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit.# ‚¡‚¢‚£‚¤‚¥‚¦‚Ü The value of _struct_biol.id must uniquely identify a record in the STRUCT_BIOL list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yese "_struct_biol_gen.biol_id_struct_biol_keywords.biol_id_struct_biol_view.biol_id_struct_ref.biol_id_pdbx_entity_assembly.biol_id_struct_biol.pdbx_parent_biol_id_pdbx_feature_assembly.assembly_id#¨‚©‚ª‚«‚¬‚­‚K A description of the structural aggregation in this assembly.rlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*gno_sMONOMERDIMERTRIMERTETRAMERHEXAMERMORE??????#¯‚°‚±‚²‚³‚´‚µ‚G The method or experiment used to determine this assembly.-textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no&AUTHOR PROVIDED', 'LCMS', 'PISA', 'PQS?#·‚¸‚¹‚º‚»‚¼‚½‚[ Estimated formula mass in daltons of the biological assembly.efloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?notr1.01.0.1.0#¿‚À‚Á‚‚ÂĂłH Method used to determine _struct_biol.pdbx_formula_weight.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*tno  MASS SPECCALCULATION??oa#ǂȂɂʂ˂̂͂„ An identifier for the parent biological assembly if this biological unit is part of a complex assembly.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _struct_biol.rcsb_parent_biol_id cif_rcsb.dic1.1_struct_biol.idE123??? struct_biol1 struct_biol_struct_biol.id#ςЂт҂ӂԂՂւׂ؂قڂۂ܂݂h This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.1nyesi_struct_asym.idostruct_biol_gen/1tio struct_asymB_struct_asym.id#ß‚à‚á‚â‚ã‚ä‚傿‚ç‚è‚h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Gyes_struct_biol.idstruct_biol_gen2 struct_biol_struct_biol.id#ê‚ë‚ì‚í‚î‚ï‚ð‚ñ‚ò‚ó‚… A description of special aspects of the symmetry generation of this portion of the biological structure.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand.#õ‚ö‚÷‚ø‚ù‚ú‚û‚ˆ An ordering index used to reproduce the presentation of chain order in the original PDB format data files.int numb [+-]?[0-9]+fnori_struct_biol_gen.rcsb_pdb_order  cif_rcsb.dic1.13123d??? #ý‚þ‚ÿ‚ƒƒƒƒƒƒƒv This item expresses category _struct_biol_gen.symmetry on an X, Y and Z basis. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no,_struct_biol_gen.ndb_full_symmetry_operation cif_rcsb.dic1.1E -X, Y+1/2, -Z#ƒ ƒ ƒ ƒ ƒ ƒƒƒƒƒÌ Describes the symmetry operation that should be applied to the atom set specified by _struct_biol_gen.asym_id to generate a portion of the biological structure.symopidechar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?hatyesn.47_645 "!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y+-]#ƒƒƒƒƒƒƒh This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*byesy_struct_biol.iddstruct_biol_keywords1o_o struct_biols_struct_biol.ido#ƒƒƒƒƒ ƒ!ƒ"ƒ#ƒ$ƒ9 Keywords describing this biological entity.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeswantibodyantigenenzymecytokinetRNA?????a-z#&ƒ'ƒ(ƒ)ƒ*ƒ+ƒ,ƒh This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyes _struct_biol.id struct_biol_view1][  struct_biol'_struct_biol.id]#.ƒ/ƒ0ƒ1ƒ2ƒ3ƒ4ƒ5ƒ6ƒ7ƒ¦ A description of special aspects of this view of the biological structure. This data item can be used as a figure legend.altextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*0-9noÑ The enzyme has been oriented with the molecular twofold axis aligned with the horizontal axis of the figure. is#9ƒ:ƒ;ƒ<ƒ=ƒ>ƒ?ƒæ The value of _struct_biol_view.id must uniquely identify a record in the STRUCT_BIOL_VIEW list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yyes Figure 1unliganded enzymeview down enzyme active sitehat??? #AƒBƒCƒDƒEƒFƒGƒ( The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#IƒJƒKƒLƒMƒNƒ( The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float.01numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#PƒQƒRƒSƒTƒUƒ( The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#WƒXƒYƒZƒ[ƒ\ƒ( The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floattegnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrixol#^ƒ_ƒ`ƒaƒbƒcƒ( The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#eƒfƒgƒhƒiƒjƒ( The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float][_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ynoramatrixf_#lƒmƒnƒoƒpƒqƒ( The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no matrixem#sƒtƒuƒvƒwƒxƒ( The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix #zƒ{ƒ|ƒ}ƒ~ƒƒ( The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_BIOL_GEN category to give a view useful for describing the structure. The conventions used in the rotation are described in _struct_biol_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no matrixfo#ƒ‚ƒƒƒ„ƒ…ƒ†ƒå A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no imm_atom_site_auth_label_atom_site.auth_asym_id{ struct_conf01 atom_site_atom_site.auth_asym_ide#ˆƒ‰ƒŠƒ‹ƒŒƒƒŽƒƒƒ‘ƒ’ƒå A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.T_Bcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnoe mm_atom_site_auth_labeln_atom_site.auth_comp_id  struct_confd1  atom_site _atom_site.auth_comp_id #”ƒ•ƒ–ƒ—ƒ˜ƒ™ƒšƒ›ƒœƒƒžƒä A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he nod mm_atom_site_auth_label _atom_site.auth_seq_ides struct_confa1ent atom_site _atom_site.auth_seq_idry# ƒ¡ƒ¢ƒ£ƒ¤ƒ¥ƒ¦ƒ§ƒ¨ƒ©ƒªƒæ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_asym_id struct_conf1ƒ atom_site_atom_site.label_asym_id#¬ƒ­ƒ®ƒ¯ƒ°ƒ±ƒ²ƒ³ƒ´ƒµƒ¶ƒæ A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.. ucode uchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eoryesemm_atom_site_labelte_atom_site.label_comp_id struct_conf31|z| atom_site_atom_site.label_comp_id#¸ƒ¹ƒºƒ»ƒ¼ƒ½ƒ¾ƒ¿ƒÀƒÁƒÂƒå A component of the identifier for the residue at which the conformation segment begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.fieint numb [+-]?[0-9]+eyese_atom_site.label_seq_idh struct_confr1he  atom_sitein _atom_site.label_seq_id #ăŃƃǃȃɃʃ˃̃̓r This data item is a pointer to _struct_conf_type.id in the STRUCT_CONF_TYPE category.((ucode[0-uchar)([)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_conf_type.id struct_conf3struct_conf_type_struct_conf_type.id#σЃу҃ӃԃՃփ׃؃N A description of special aspects of the conformation assignment.tetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ntinon #ڃۃ܃݃ރã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id struct_conf 2 [2 atom_sitehe _atom_site.auth_asym_idt#àƒáƒâƒãƒäƒåƒæƒçƒèƒéƒêƒã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no|3mm_atom_site_auth_label_atom_site.auth_comp_id| struct_conf[2)]) atom_site)?y_atom_site.auth_comp_id#ìƒíƒîƒïƒðƒñƒòƒóƒôƒõƒöƒâ A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.crcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*areno imm_atom_site_auth_labeli_atom_site.auth_seq_id'| struct_conf 212  atom_site _atom_site.auth_seq_id= #øƒùƒúƒûƒüƒýƒþƒÿƒ„„„ä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesemm_atom_site_labelOM_atom_site.label_asym_id struct_confU2EN  atom_sitea v_atom_site.label_asym_id#„„„„„ „ „ „ „ „„ä A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.ucode([euchar)?)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ƒyesmm_atom_site_label_atom_site.label_comp_id struct_conf2 atom_site_atom_site.label_comp_id#„„„„„„„„„„„ã A component of the identifier for the residue at which the conformation segment ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. int numb [+-]?[0-9]+tyesn_atom_site.label_seq_id  struct_conf 2  atom_site33|_atom_site.label_seq_idb#„„„„ „!„"„#„$„%„Ü The value of _struct_conf.id must uniquely identify a record in the STRUCT_CONF list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*n tyes #'„(„)„*„+„k This item is a place holder for the helix class used in the PDB HELIX record.mlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _struct_conf.ndb_helix_class_pdb cif_rcsb.dic1.1 #-„.„/„0„1„2„3„4„i A placeholder for the helix identifier of the PDB HELIX record.][_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*autno_struct_conf.pdb_id  cif_rcsb.dic1.1 #6„7„8„9„:„;„<„=„k A placeholder for the lengths of the helix of the PDB HELIX record.iinthnumb [+-]?[0-9]+nnoeg_struct_conf.ndb_lengthi cif_rcsb.dic1.1a#?„@„A„B„C„D„E„F„u A component of the identifier for the residue at which the conformation segment starts. _sicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no'_struct_conf.ndb_beg_label_ins_code_pdb cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code struct_confi1ich atom_site _atom_site.pdbx_PDB_ins_code#H„I„J„K„L„M„N„O„P„Q„R„S„T„s A component of the identifier for the residue at which the conformation segment ends. ucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no'_struct_conf.ndb_end_label_ins_code_pdb cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code struct_conf2  atom_sitethe_atom_site.pdbx_PDB_ins_code#V„W„X„Y„Z„[„\„]„^„_„`„a„b„A The criteria used to assign this conformation type.)/\textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_sinoomauthor judgementphi=54-74, psi=30-50??#d„e„f„g„h„i„j„Þ The descriptor that categorizes the type of the conformation of the backbone of the polymer (whether protein or nucleic acid). Explicit values for the torsion angles that define each conformation are not given here, but it is expected that the author would provide such information in either the _struct_conf_type.criteria or _struct_conf_type.reference data items, or both.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ƒyes_struct_conf.conf_type_idis )   HELX_PHELX_OT_PHELX_RH_PHELX_RH_OT_PHELX_RH_AL_PHELX_RH_GA_PHELX_RH_OM_PHELX_RH_PI_PHELX_RH_27_PHELX_RH_3T_PHELX_RH_PP_PHELX_LH_PHELX_LH_OT_PHELX_LH_AL_PHELX_LH_GA_PHELX_LH_OM_PHELX_LH_PI_PHELX_LH_27_PHELX_LH_3T_PHELX_LH_PP_PHELX_NHELX_OT_NHELX_RH_NHELX_RH_OT_NHELX_RH_A_NHELX_RH_B_NHELX_RH_Z_NHELX_LH_NHELX_LH_OT_NHELX_LH_A_NHELX_LH_B_NHELX_LH_Z_NTURN_PTURN_OT_PTURN_TY1_PTURN_TY1P_PTURN_TY2_PTURN_TY2P_PTURN_TY3_PTURN_TY3P_PSTRN-9)y—w—""" !(v–!!! '~¾|¾###{½"""&‰ helix with handedness and type not specified (protein) helix with handedness and type that do not conform to an accepted category (protein) right-handed helix with type not specified (protein) right-handed helix with type that does not conform to an accepted category (protein)right-handed alpha helix (protein)right-handed gamma helix (protein)right-handed omega helix (protein)right-handed pi helix (protein)right-handed 2-7 helix (protein)right-handed 3-10 helix (protein)right-handed polyproline helix (protein) left-handed helix with type not specified (protein) left-handed helix with type that does not conform to an accepted category (protein)left-handed alpha helix (protein)left-handed gamma helix (protein)left-handed omega helix (protein)left-handed pi helix (protein)left-handed 2-7 helix (protein)left-handed 3-10 helix (protein)left-handed polyproline helix (protein) helix with handedness and type not specified (nucleic acid) helix with handedness and type that do not conform to an accepted category (nucleic acid) right-handed helix with type not specified (nucleic acid) right-handed helix with type that does not conform to an accepted category (nucleic acid)right-handed A helix (nucleic acid)right-handed B helix (nucleic acid)right-handed Z helix (nucleic acid) left-handed helix with type not specified (nucleic acid) left-handed helix with type that does not conform to an accepted category (nucleic acid)left-handed A helix (nucleic acid)left-handed B helix (nucleic acid)left-handed Z helix (nucleic acid)turn with type not specified (protein) turn with type that does not conform to an accepted category (protein)type I turn (protein)type I prime turn (protein)type II turn (protein)type II prime turn (protein)type III turn (protein)type III prime turn (protein)beta strand (protein)#l„m„n„o„p„q„r„s„€ A literature reference that defines the criteria used to assign this conformation type and subtype.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*esinoch#u„v„w„x„y„r This data item is a pointer to _struct_conn_type.id in the STRUCT_CONN_TYPE category.f ucodeuchar33|)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*„yes_struct_conn_type.id struct_conn4struct_conn_type_struct_conn_type.id#{„|„}„~„„€„„‚„ƒ„„„A A description of special aspects of the connection.idetextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*n tnos ,disulfide bridge C-S-S-C is highly distorted#†„‡„ˆ„‰„Š„‹„Œ„Ü The value of _struct_conn.id must uniquely identify a record in the STRUCT_CONN list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes#Ž„„„‘„’„° A placeholder for the PDB id in the case the category is used to hold the information of the MODRES record of a PDB file.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_struct_conn.ndb_PDB_id cif_rcsb.dic1.1 1ABC#”„•„–„—„˜„™„š„›„œ„„- Distance value for this contact.„float„numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no angstroms#Ÿ„ „¡„¢„£„¤„Û A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*„no%_struct_conn.ndb_ptnr1_label_ins_code„ cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_code12mp??de struct_conni1ich atom_site _atom_site.pdbx_PDB_ins_code#¦„§„¨„©„ª„«„¬„­„®„¯„°„±„²„³„´„Õ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nocr#_struct_conn.ndb_ptnr1_auth_alt_loce cif_rcsb.dic1.1_atom_site.pdbx_auth_alt_id?AB-]??om struct_connj1hi= atom_site_atom_site.pdbx_auth_alt_id#¶„·„¸„¹„º„»„¼„½„¾„¿„À„Á„„ÄĄÑ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noor$_struct_conn.ndb_ptnr1_label_alt_loc cif_rcsb.dic1.1ymm_atom_site_labelf__atom_site.label_alt_id ABot??od struct_conn1][_ atom_site!@#_atom_site.label_alt_id#ƄDŽȄɄʄ˄̄̈́΄τЄф҄ӄԄՄ} A placeholder for the standard residue name found in the MODRES record of a PDB file.ELXcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*AL_noA_'_struct_conn.ndb_ptnr1_standard_comp_id_ cif_rcsb.dic1.1XATCGGLYALAMETH_Z???????L#ׄ؄لڄۄ܄݄ބ߄à„Ï A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*hannod %_struct_conn.ndb_ptnr2_label_ins_code  cif_rcsb.dic1.1o_atom_site.pdbx_PDB_ins_code12-h??th struct_conn 2  atom_site _atom_site.pdbx_PDB_ins_code#â„ã„ä„儿„ç„è„é„ê„ë„ì„í„î„ï„ð„Õ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no #_struct_conn.ndb_ptnr2_auth_alt_loc  cif_rcsb.dic1.1x_atom_site.pdbx_auth_alt_id AB ?? t struct_conno2in) atom_site he_atom_site.pdbx_auth_alt_idx#ò„ó„ô„õ„ö„÷„ø„ù„ú„û„ü„ý„þ„ÿ„…Ñ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.ypecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*egonoc $_struct_conn.ndb_ptnr2_label_alt_loc cif_rcsb.dic1.1hmm_atom_site_labelot_atom_site.label_alt_id ABnu??  struct_conn 2igh atom_siteth _atom_site.label_alt_id #………………… … … … … ……………Ï A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* noto%_struct_conn.ndb_ptnr3_label_ins_code  cif_rcsb.dic1.1e_atom_site.pdbx_PDB_ins_code12ic??de struct_conna3wit atom_siteied_atom_site.pdbx_PDB_ins_code#………………………………… …!…Õ A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.pdbx_auth_alt_id in the ATOM_SITE category.„codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* note#_struct_conn.ndb_ptnr3_auth_alt_locu cif_rcsb.dic1.1i_atom_site.pdbx_auth_alt_idAB??[  struct_conn'3=*A atom_site_atom_site.pdbx_auth_alt_id##…$…%…&…'…(…)…*…+…,…-….…/…0…1…Ñ A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category..idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*onnno#_struct_conn.ndb_ptnr3_auth_asym_id cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_asym_idABC ???s struct_connh3ion atom_site_atom_site.auth_asym_id"#3…4…5…6…7…8…9…:…;…<…=…>…?…@…A…B…Ñ A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.CT_atcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*y uno #_struct_conn.ndb_ptnr3_auth_atom_idr cif_rcsb.dic1.1#mm_atom_site_auth_label_atom_site.auth_atom_idO5* struct_conn3 atom_site_atom_site.auth_atom_id#D…E…F…G…H…I…J…K…L…M…N…O…P…Q…R…S…Ð A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#_struct_conn.ndb_ptnr3_auth_comp_id cif_rcsb.dic1.1 mm_atom_site_auth_labeln_atom_site.auth_comp_idATCGGLYALAMET)([??????? struct_connm3„ atom_site„_atom_site.auth_comp_id#U…V…W…X…Y…Z…[…\…]…^…_…`…a…b…c…d…Ð A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*belno"_struct_conn.ndb_ptnr3_auth_seq_idto cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_seq_id12  struct_conn_3 atom_site„_atom_site.auth_seq_id#f…g…h…i…j…k…l…m…n…o…p…q…r…s…t…u…Ñ A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_alt_id in the ATOM_SITE category.}'`codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*lt_no$_struct_conn.ndb_ptnr3_label_alt_loc cif_rcsb.dic1.1]mm_atom_site_labelru_atom_site.label_alt_idmAB??x_ struct_conn3„ atom_site_atom_site.label_alt_id#w…x…y…z…{…|…}…~……€……‚…ƒ…„………†…Ò A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*csbno$_struct_conn.ndb_ptnr3_label_asym_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_asym_idABC???t struct_conn3„ atom_site_atom_site.label_asym_id#ˆ…‰…Š…‹…Œ……Ž………‘…’…“…”…•…–…—…Ò A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$_struct_conn.ndb_ptnr3_label_atom_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_atom_idO5* struct_connh3ier atom_site th_atom_site.label_atom_id#™…š…›…œ……ž…Ÿ… …¡…¢…£…¤…¥…¦…§…¨…Ñ A component of the identifier for partner 3 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. truucodeuchartom)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*„no$_struct_conn.ndb_ptnr3_label_comp_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idATCGGLYALAMETifi???????s struct_conn.3a i atom_siteto _atom_site.label_comp_id#ª…«…¬…­…®…¯…°…±…²…³…´…µ…¶…·…¸…¹…Ñ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+no#_struct_conn.ndb_ptnr3_label_seq_id cif_rcsb.dic1.1_atom_site.label_seq_id 12 c struct_connf3r 2 atom_site _atom_site.label_seq_ida#»…¼…½…¾…¿…À…Á…Â…Ã…Ä…Å…Æ…Ç…È…É…Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.n codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id struct_conn1 atom_site…_atom_site.auth_asym_ido#Ë…Ì…Í…Î…Ï…Ð…Ñ…Ò…Ó…Ô…Õ…Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.toatcodeB_char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_labelp_atom_site.auth_atom_id struct_conn1 atom_site_atom_site.auth_atom_id#ׅ؅مڅۅ܅݅ޅ߅à…á…Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.trcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atonox_mm_atom_site_auth_label_atom_site.auth_comp_id' struct_conn1 atom_sitee.p_atom_site.auth_comp_id#ã…ä…å…æ…ç…è…é…ê…ë…ì…í…Õ A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nonnmm_atom_site_auth_label_atom_site.auth_seq_id struct_conna1 atom_sitesym_atom_site.auth_seq_id#ï…ð…ñ…ò…ó…ô…õ…ö…÷…ø…ù…Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.dacodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*M_Snorymm_atom_site_label_atom_site.label_alt_id'#û…ü…ý…þ…ÿ…††× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesomm_atom_site_labelfo_atom_site.label_asym_id struct_conni1dat atom_siteer _atom_site.label_asym_id#†††††† † † † † †Û A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.uatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_label_atom_site.label_atom_id struct_conn1 atom_site…_atom_site.label_atom_id#†††††††††††× A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.aucode_laucharato)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*truyesmm_atom_site_label_atom_site.label_comp_id struct_conn1 atom_site_atom_site.label_comp_id#††††† †!†"†#†$†%†Ö A component of the identifier for partner 1 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intrnumb [+-]?[0-9]+cyes__atom_site.label_seq_ida struct_conn1_si atom_site_atom_site.label_seq_id#'†(†)†*†+†,†-†.†/†0†n The chemical or structural role of the first partner in the structure connection.poulinedenucharrtn/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ano adonoracceptornegativepositivemetalmetal coordination??????[_#2†3†4†5†6†7†8†Õ Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr1_label* to generate the first partner in the structure connection.…symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?no .47_645t"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y #:†;†<†=†>†?†@†Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_asym_id struct_conn2  atom_sitepon_atom_site.auth_asym_ide#B†C†D†E†F†G†H†I†J†K†L†Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.toatcodeomchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label._atom_site.auth_atom_id  struct_connl2_id atom_site…_atom_site.auth_atom_id#N†O†P†Q†R†S†T†U†V†W†X†Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*.1notomm_atom_site_auth_labelc_atom_site.auth_comp_id struct_connm2 atom_sitebel_atom_site.auth_comp_id#Z†[†\†]†^†_†`†a†b†c†d†Õ A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.harcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m_anoutmm_atom_site_auth_label__atom_site.auth_seq_id struct_connm2 atom_siteth__atom_site.auth_seq_id#f†g†h†i†j†k†l†m†n†o†p†Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nom_mm_atom_site_labelto_atom_site.label_alt_idu#r†s†t†u†v†w†x†× A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.ecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label<>_atom_site.label_asym_id struct_conn2ite atom_site_atom_site.label_asym_id#z†{†|†}†~††€††‚†ƒ†„†Û A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.eatcodee.char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*odenoarmm_atom_site_label'`_atom_site.label_atom_id struct_conn_2_la atom_site_si_atom_site.label_atom_id#††‡†ˆ†‰†Š†‹†Œ††Ž†††× A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.oucodealtuchar )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label@#_atom_site.label_comp_id struct_conne2 atom_sitebel_atom_site.label_comp_id#’†“†”†•†–†—†˜†™†š†›†œ†Ö A component of the identifier for partner 2 of the structure connection. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.arint_numb [+-]?[0-9]+*yes_atom_site.label_seq_idb struct_conni2asy atom_sitet_c_atom_site.label_seq_idt#ž†Ÿ† †¡†¢†£†¤†¥†¦†§†o The chemical or structural role of the second partner in the structure connection. uline couchar /[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*mnon donoracceptornegativepositivemetalmetal coordination??????a-#©†ª†«†¬†­†®†¯†Ö Describes the symmetry operation that should be applied to the atom set specified by _struct_conn.ptnr2_label* to generate the second partner in the structure connection.r symopthechar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?nteno_s.47_645e"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on y+-]#±†²†³†´†µ†¶†·†: The criteria used to define the interaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*†no$O to N distance > 2.5 \%A, < 3.2 \%Aauthors judgementthe?? #¹†º†»†¼†½†¾†¿†A The chemical or structural type of the interaction.sequcodetruuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*seqyes_struct_conn.conn_type_id  covaledisulfhydrogmetalcmismatsaltbrmodrescovale_basecovale_sugarcovale_phosphate ch  *+/covalent bonddisulfide bridgehydrogen bondmetal coordinationmismatched base pairsionic interactioncovalent residue modificationcovalent modification of a nucleotide basecovalent modification of a nucleotide sugarcovalent modification of a nucleotide phosphate?#Á†Â†Ã†Ä†Å†Æ†Ç†È†d A reference that specifies the criteria used to define the interaction.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*parnoe #ʆˆ̆͆ΆM This data item is a pointer to _entry.id in the ENTRY category.appcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes _entry.idstruct_keywords1†entry _entry.id#Іц҆ӆԆՆֆ׆؆ن _atlinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_struct_keywords.ndb_keywords-9* cif_rcsb.dic1.1a  DNARNAT-RNADNA/RNARIBOZYMEPROTEIN/DNAPROTEIN/RNAPEPTIDE NUCLEIC ACIDPEPTIDE NUCLEIC ACID/DNADNA-BINDING PROTEINRNA-BINDING PROTEIN ???????????#ۆ܆݆ކ߆à†á†â†ã†ä†1 Keywords describing this structure.m_stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noserine proteaseinhibited complexhigh-resolution refinementm_???#æ†ç†è†é†ê†ë†ì†¨ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSCC_all, _struct_mon_prot.RSCC_main and _struct_mon_prot.RSCC_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nodž The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation.??#î†ï†ð†ñ†ò†ó†ô†¥ This data item describes the specifics of the calculations that generated the values given in _struct_mon_prot.RSR_all, _struct_mon_prot.RSR_main and _struct_mon_prot.RSR_side. The coefficients used to calculate the p(o) and p(c) maps should be given as well as the criterion for the inclusion of map grid points in the calculation.†textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nodž The map p(o) was calculated with coefficients 2F(o) - F(c) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, F(c) are the amplitudes calculated from the current model and alpha(c) are the phases calculated from the current model. The map p(c) was calculated in program O using a Gaussian distribution function around the atoms in the current model. Map grid points within 1.5 A of the designated atoms were included in the calculation. The map p(o) was calculated with coefficients F(o) and with phase alpha(c). F(o) are the observed structure-factor amplitudes, and alpha(c) are the phases calculated from the current model. The map p(c) was calculated with coefficients F(c) and with phases alpha(c). F(c) and alpha(c) are the structure-factor amplitudes and phases, respectively, calculated from the current model. Map grid points within a van der Waals radius of the designated atoms were included in the calculation.er?? #ö†÷†ø†ù†ú†û†ü†M This data item is a pointer to _entry.id in the ENTRY category. sicodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*†yes _entry.idstruct_mon_details1entry _entry.id#þ†ÿ†‡‡‡‡‡‡‡‡þ An ideal cis peptide bond would have an omega torsion angle of zero. This data item gives the value in degrees by which the observed torsion angle can differ from 0.0 and still be considered cis.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?unohadegrees_30.0# ‡ ‡ ‡ ‡ ‡‡‡‡ P is the phase angle of pseudorotation for five-membered rings. For ribose and deoxyribose sugars in nucleic acids (tau4 +tau1)-(tau3+tau0) P = ATAN (-------------------------) 2tau2 (sin 36+sin 72) If tau2 is <0, then P=P+180 degree (Altona & Sundaralingam, 1972). Ref: Altona, C. & Sundaralingam, M. (1972). J. Am. Chem. Soc. 94, 8205-8212.floatt snumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees"#‡‡‡‡‡‡q The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.~!@float0-9numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ino#‡‡‡‡‡„ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no p#‡ ‡!‡"‡#‡‰ The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.thafloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnoan#%‡&‡'‡(‡)‡… The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119. float annumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enopl#+‡,‡-‡.‡/‡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floatt_mnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#1‡2‡3‡4‡5‡¯ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the base moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689. float C.numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano#7‡8‡9‡:‡;‡´ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the phosphate moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floate rnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno #=‡>‡?‡@‡A‡° The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the sugar moiety of the nucleic acid monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?inomo#C‡D‡E‡F‡G‡f The value in degrees of the backbone torsion angle alpha (O3'-P-O5'-C5').tafloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no Adegrees #I‡J‡K‡L‡M‡N‡º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.RScodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*l anoe mm_atom_site_auth_label _atom_site.auth_asym_id struct_mon_nucl|1()/\{}'`~!@#$%A-Za-z0-9*|+-]*tedno gmm_atom_site_auth_labelm_atom_site.auth_comp_idastruct_mon_nucl 1sum atom_siteall_atom_site.auth_comp_idv#\‡]‡^‡_‡`‡a‡b‡c‡d‡e‡f‡¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.]*[codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*‡nomm_atom_site_auth_label_atom_site.auth_seq_idstruct_mon_nucl1 atom_site_atom_site.auth_seq_idli#h‡i‡j‡k‡l‡m‡n‡o‡p‡q‡r‡e The value in degrees of the backbone torsion angle beta (P-O5'-C5'-C4'). float = numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?bnobsdegrees #t‡u‡v‡w‡x‡y‡g The value in degrees of the sugar-base torsion angle chi1 (O4'-C1'-N1-C2).Dfloat thnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?>no adegreesh#{‡|‡}‡~‡‡€‡g The value in degrees of the sugar-base torsion angle chi2 (O4'-C1'-N9-C4).ofloatan,numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#‚‡ƒ‡„‡…‡†‡‡‡h The value in degrees of the backbone torsion angle delta (C5'-C4'-C3'-O3').float RSnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hnoacdegrees #‰‡Š‡‹‡Œ‡‡Ž‡µ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation.f hfloat wenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anollv Part of the phosphodiester backbone not in density.n #‡‘‡’‡“‡”‡•‡–‡h The value in degrees of the backbone torsion angle epsilon (C4'-C3'-O3'-P).float)?numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#˜‡™‡š‡›‡œ‡‡h The value in degrees of the backbone torsion angle gamma (O5'-C5'-C4'-C3').floatp~cnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?lno degrees #Ÿ‡ ‡¡‡¢‡£‡¤‡º A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category. tcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* thyesomm_atom_site_label _atom_site.label_alt_idsstruct_mon_nucle1n,  atom_site A._atom_site.label_alt_id #¦‡§‡¨‡©‡ª‡«‡¬‡­‡®‡¯‡°‡» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atoyeshmm_atom_site_label _atom_site.label_asym_idstruct_mon_nuclm1 p~ atom_site _atom_site.label_asym_id#²‡³‡´‡µ‡¶‡·‡¸‡¹‡º‡»‡¼‡» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category. ucodetakucharap )[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*s. yesfmm_atom_site_label _atom_site.label_comp_idstruct_mon_nucl 1  atom_siteail_atom_site.label_comp_id#¾‡¿‡À‡Á‡Â‡Ã‡Ä‡Å‡Æ‡Ç‡È‡º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+syesa_atom_site.label_seq_id struct_mon_nuclv1ver atom_site su_atom_site.label_seq_id #ʇˇ͇̇·χЇч҇Ӈq The mean value of the isotropic displacement parameter for all atoms in the monomer.atefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noca#Շևׇ؇ه The mean value of the isotropic displacement parameter for atoms in the base moiety of the nucleic acid monomer. floatrannumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no #ۇ܇݇އ߇’ The mean value of the isotropic displacement parameter for atoms in the phosphate moiety of the nucleic acid monomer.bofloatglenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?[no*[#á‡â‡ã‡ä‡å‡Ž The mean value of the isotropic displacement parameter for atoms in the sugar moiety of the nucleic acid monomer.tefloat numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?EnoRS#ç‡è‡é‡ê‡ë‡c The value in degrees of the sugar torsion angle nu0 (C4'-O4'-C1'-C2').float‡numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#í‡î‡ï‡ð‡ñ‡ò‡c The value in degrees of the sugar torsion angle nu1 (O4'-C1'-C2'-C3').#float+-]numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no_ndegreesm#ô‡õ‡ö‡÷‡ø‡ù‡c The value in degrees of the sugar torsion angle nu2 (C1'-C2'-C3'-C4'). floatin numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no degreese#û‡ü‡ý‡þ‡ÿ‡ˆc The value in degrees of the sugar torsion angle nu3 (C2'-C3'-C4'-O4').float‡numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ˆˆˆˆˆˆc The value in degrees of the sugar torsion angle nu4 (C3'-C4'-O4'-C1'). float‡numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees# ˆ ˆ ˆ ˆ ˆˆd The value in degrees of the sugar torsion angle tau0 (C4'-O4'-C1'-C2').floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ˆˆˆˆˆˆd The value in degrees of the sugar torsion angle tau1 (O4'-C1'-C2'-C3').float‡numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ˆˆˆˆˆˆd The value in degrees of the sugar torsion angle tau2 (C1'-C2'-C3'-C4').floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#ˆˆ ˆ!ˆ"ˆ#ˆd The value in degrees of the sugar torsion angle tau3 (C2'-C3'-C4'-O4').float]?|numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no degreese#%ˆ&ˆ'ˆ(ˆ)ˆ*ˆd The value in degrees of the sugar torsion angle tau4 (C3'-C4'-O4'-C1').floatgrenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nombdegrees9#,ˆ-ˆ.ˆ/ˆ0ˆ1ˆ^ The maximum amplitude of puckering. This is derived from the pseudorotation value P and the torsion angles in the ribose ring. Tau2= Taum cosP Tau3= Taum cos(P+144) Tau4= Taum cos(P+288) Tau0= Taum cos(P+ 72) Tau1= Taum cos(P+216)floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees #3ˆ4ˆ5ˆ6ˆ7ˆ8ˆe The value in degrees of the backbone torsion angle zeta (C3'-O3'-P-O5'). thfloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#:ˆ;ˆ<ˆ=ˆ>ˆ?ˆe The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noip#AˆBˆCˆDˆEˆv The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.otfloatemenumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?eno#GˆHˆIˆJˆKˆv The real-space (linear) correlation coefficient RSCC, as described by Jones et al. (1991), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - | * sum|p~calc~ - | RSCC = ------------------------------------------------- [ sum|p~obs~ - |^2^ * sum|p~calc~ - |^2^ ]^1/2^ p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSCC. < > indicates an average and the sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSCC. Ref: Jones, T. A., Zou, J.-Y., Cowan, S. W. & Kjeldgaard, M. (1991). Acta Cryst. A47, 110-119.float‡numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#MˆNˆOˆPˆQˆ€ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floatˆnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no#SˆTˆUˆVˆWˆ¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the main chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anore#YˆZˆ[ˆ\ˆ]ˆ¡ The real-space residual RSR, as described by Branden & Jones (1990), evaluated over all atoms in the side chain of the monomer. sum|p~obs~ - p~calc~| RSR = --------------------- sum|p~obs~ + p~calc~| p~obs~ = the density in an 'experimental' map p~calc~ = the density in a 'calculated' map sum is taken over the specified grid points Details of how these maps were calculated should be given in _struct_mon_details.RSR. The sums are taken over all map grid points near the relevant atoms. The radius for including grid points in the calculation should also be given in _struct_mon_details.RSR. Ref: Branden, C.-I. & Jones, T. A. (1990). Nature (London), 343, 687-689.+21floatloanumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?]no#_ˆ`ˆaˆbˆcˆ­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.]?|codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*egrnomm_atom_site_auth_label_atom_site.auth_asym_idstruct_mon_prot1 atom_site_atom_site.auth_asym_id #eˆfˆgˆhˆiˆjˆkˆlˆmˆnˆoˆ­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* suno- mm_atom_site_auth_label _atom_site.auth_comp_idnstruct_mon_prot 1 p atom_siteity_atom_site.auth_comp_id #qˆrˆsˆtˆuˆvˆwˆxˆyˆzˆ{ˆ¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*uctnolsmm_atom_site_auth_labele_atom_site.auth_seq_id. struct_mon_prot 1  atom_siteCry_atom_site.auth_seq_idoa#}ˆ~ˆˆ€ˆˆ‚ˆƒˆ„ˆ…ˆ†ˆ‡ˆ„ The value in degrees of the side-chain torsion angle chi1, for those residues containing such an angle.floatrelnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?vnomsdegrees #‰ˆŠˆ‹ˆŒˆˆŽˆ„ The value in degrees of the side-chain torsion angle chi2, for those residues containing such an angle.float1/2numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noitdegreest#ˆ‘ˆ’ˆ“ˆ”ˆ•ˆ„ The value in degrees of the side-chain torsion angle chi3, for those residues containing such an angle.floats. numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nobedegreesc#—ˆ˜ˆ™ˆšˆ›ˆœˆ„ The value in degrees of the side-chain torsion angle chi4, for those residues containing such an angle.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#žˆŸˆ ˆ¡ˆ¢ˆ£ˆ„ The value in degrees of the side-chain torsion angle chi5, for those residues containing such an angle.float---numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?<no2^degrees #¥ˆ¦ˆ§ˆ¨ˆ©ˆªˆµ A description of special aspects of the residue, its conformation, behaviour in refinement, or any other aspect that requires annotation.on_float < numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nnoleãvery poor density The side chain of this density may occupy alternative conformations, but alternative conformations were not fit in this model. This residue has a close contact with the bound inhibitor, which may account for the nonstandard conformation of the side chain.???#¬ˆ­ˆ®ˆ¯ˆ°ˆ±ˆ²ˆ­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.entcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesimm_atom_site_label g_atom_site.label_alt_idistruct_mon_protr1ted atom_site _atom_site.label_alt_idi#´ˆµˆ¶ˆ·ˆ¸ˆ¹ˆºˆ»ˆ¼ˆ½ˆ¾ˆ® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*9]+yes+mm_atom_site_label_atom_site.label_asym_idstruct_mon_prot1 atom_site_atom_site.label_asym_id#ÀˆÁˆÂˆÃˆÄˆÅˆÆˆÇˆÈˆÉˆÊˆ® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.obucode uchar p~)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesamm_atom_site_labellc_atom_site.label_comp_idstruct_mon_protf1poi atom_site _atom_site.label_comp_id#͈̈ΈψЈш҈ӈԈՈֈ­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category. Joint(numb [+-]?[0-9]+ yes _atom_site.label_seq_idstruct_mon_prot(1]?| atom_site)([_atom_site.label_seq_ida#؈وڈۈ܈݈ވ߈àˆáˆq The mean value of the isotropic displacement parameter for all atoms in the monomer.luafloatatonumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?pno #ãˆäˆåˆæˆçˆ The mean value of the isotropic displacement parameter for atoms in the main chain of the monomer. floatw tnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enota#éˆêˆëˆìˆíˆ The mean value of the isotropic displacement parameter for atoms in the side chain of the monomer. float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?+no]+#ïˆðˆñˆòˆóˆI The value in degrees of the main-chain torsion angle omega.tiffloatononumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noATdegreesy#õˆöˆ÷ˆøˆùˆúˆG The value in degrees of the main-chain torsion angle phi.ofloatsymnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nodegrees#üˆýˆþˆÿˆ‰‰G The value in degrees of the main-chain torsion angle psi.floatharnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?tnodegreesa#‰‰‰‰‰‰­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no cmm_atom_site_auth_labelr_atom_site.auth_asym_id#struct_mon_prot_cis1 atom_site_la_atom_site.auth_asym_id_# ‰ ‰ ‰ ‰‰‰‰‰‰‰‰­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*umbno((mm_atom_site_auth_label[_atom_site.auth_comp_idvstruct_mon_prot_cis 1 atom_site_atom_site.auth_comp_id#‰‰‰‰‰‰‰‰‰‰ ‰¬ A component of the identifier for the monomer. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_auth_label_atom_site.auth_seq_idstruct_mon_prot_cis1  atom_sitegre_atom_site.auth_seq_idng#"‰#‰$‰%‰&‰'‰(‰)‰*‰+‰,‰­ A component of the identifier for the monomer. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ainyesgmm_atom_site_label _atom_site.label_alt_idastruct_mon_prot_cis1 atom_site]?|_atom_site.label_alt_id)#.‰/‰0‰1‰2‰3‰4‰5‰6‰7‰8‰® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.ancodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)([yes)mm_atom_site_label_atom_site.label_asym_idstruct_mon_prot_cis1 atom_site_atom_site.label_asym_id#:‰;‰<‰=‰>‰?‰@‰A‰B‰C‰D‰® A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.?[ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yescmm_atom_site_labelcc_atom_site.label_comp_idstruct_mon_prot_cisi1alt atom_site _atom_site.label_comp_id#F‰G‰H‰I‰J‰K‰L‰M‰N‰O‰P‰­ A component of the identifier for the monomer. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idstruct_mon_prot_cis1 atom_site _atom_site.label_seq_idf#R‰S‰T‰U‰V‰W‰X‰Y‰Z‰[‰3 Pointer to _atom_site.pdbx_PDB_ins_code *codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*altno'_struct_mon_prot_cis.ndb_label_ins_code  cif_rcsb.dic1.1i_atom_site.pdbx_PDB_ins_codestruct_mon_prot_cis1 atom_site_atom_site.pdbx_PDB_ins_code#]‰^‰_‰`‰a‰b‰c‰d‰e‰f‰g‰h‰i‰3 Pointer to _atom_site.pdbx_PDB_ins_code codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no)_struct_mon_prot_cis.ndb_label_ins_code_2_id cif_rcsb.dic1.1_atom_site.pdbx_PDB_ins_codestruct_mon_prot_cis2ˆ atom_site_atom_site.pdbx_PDB_ins_code#k‰l‰m‰n‰o‰p‰q‰r‰s‰t‰u‰v‰w‰. Pointer to _atom_site.pdbx_PDB_model_numelint numb [+-]?[0-9]+tyes"_struct_mon_prot_cis.ndb_model_num;: cif_rcsb.dic1.1]_atom_site.pdbx_PDB_model_numlabstruct_mon_prot_cisl1 atom_siteotf_atom_site.pdbx_PDB_model_num#y‰z‰{‰|‰}‰~‰‰€‰‰‚‰ƒ‰„‰…‰& Pointer to _atom_site.auth_asym_id.A codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*em noer'_struct_mon_prot_cis.ndb_auth_asym_id_2  cif_rcsb.dic1.1mm_atom_site_auth_label-_atom_site.auth_asym_idistruct_mon_prot_cisu2ot( atom_site_atom_site.auth_asym_idl#‡‰ˆ‰‰‰Š‰‹‰Œ‰‰Ž‰‰‰‘‰’‰“‰”‰/ Pointer to _atom_site.auth_comp_id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*merno'_struct_mon_prot_cis.ndb_auth_comp_id_2- cif_rcsb.dic1.1emm_atom_site_auth_label_atom_site.auth_comp_idstruct_mon_prot_cis2 atom_site_atom_site.auth_comp_id#–‰—‰˜‰™‰š‰›‰œ‰‰ž‰Ÿ‰ ‰¡‰¢‰£‰- Pointer to _atom_site.auth_seq_id +)[codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ˆno&_struct_mon_prot_cis.ndb_auth_seq_id_2 cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_seq_id struct_mon_prot_cist2pla atom_sitefor_atom_site.auth_seq_idid#¥‰¦‰§‰¨‰©‰ª‰«‰¬‰­‰®‰¯‰°‰±‰²‰ ordinal index codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_mon_prot_cis.id cif_rcsb.dic1.1e#´‰µ‰¶‰·‰¸‰¹‰º‰»‰' Pointer to _atom_site.label_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no(_struct_mon_prot_cis.ndb_label_asym_id_2 cif_rcsb.dic1.1emm_atom_site_labelon_atom_site.label_asym_idstruct_mon_prot_cis[2]*[ atom_site9]+_atom_site.label_asym_id#½‰¾‰¿‰À‰Á‰Â‰Ã‰Ä‰Å‰Æ‰Ç‰È‰É‰Ê‰0 Pointer to _atom_site.label_comp_id. ucode maucharion)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*?((no?|(_struct_mon_prot_cis.ndb_label_comp_id_2 cif_rcsb.dic1.1amm_atom_site_label_atom_site.label_comp_idstruct_mon_prot_cis2 atom_site_atom_site.label_comp_id#͉̉ΉωЉщ҉ӉԉՉ։׉؉ى. Pointer to _atom_site.label_seq_id arint_numb [+-]?[0-9]+*no'_struct_mon_prot_cis.ndb_label_seq_id_2 cif_rcsb.dic1.1_atom_site.label_seq_idstruct_mon_prot_cis2e.a atom_site‰_atom_site.label_seq_id#ۉ܉݉މ߉à‰á‰â‰ã‰ä‰å‰æ‰ç‰ omega torsion angle codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no_S$_struct_mon_prot_cis.ndb_omega_angle cif_rcsb.dic1.1-#é‰ê‰ë‰ì‰í‰î‰ï‰ð‰Á A description of special aspects of the structural elements that comprise a domain in an ensemble of domains related by noncrystallographic symmetry. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*s anoo - The loop between residues 18 and 23 in this domain interacts with a symmetry-related molecule, and thus deviates significantly from the noncrystallographic threefold.#ò‰ó‰ô‰õ‰ö‰÷‰ø‰â The value of _struct_ncs_dom.id must uniquely identify a record in the STRUCT_NCS_DOM list. Note that this item need not be a number; it can be any unique identifier.-zcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*belyes_struct_ncs_dom_lim.dom_id_struct_ncs_ens_gen.dom_id_1_struct_ncs_ens_gen.dom_id_2_atom_site.pdbx_ncs_dom_id#ú‰û‰ü‰ý‰þ‰ÿ‰„ This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_ens.id'. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*+-]yes _struct_ncs_dom_lim.pdbx_ens_id_refine_ls_restr_ncs.pdbx_ens_idu_struct_ncs_ens.idstruct_ncs_dom1_sistruct_ncs_ens_struct_ncs_ens.id#ŠŠŠŠŠŠŠŠ Š Š Šw A component of the identifier for the monomer at which this segment of the domain begins. Acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)/\noA-# ŠŠŠŠŠw A component of the identifier for the monomer at which this segment of the domain begins. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* A noof#ŠŠŠŠŠæ A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*‰no#ŠŠŠŠŠw A component of the identifier for the monomer at which this segment of the domain begins. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*bx_node#Š Š!Š"Š#Šá A component of the identifier for the monomer at which this segment of the domain begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noit_struct_asym.idpstruct_ncs_dom_lim1‰ struct_asym_struct_asym.id#%Š&Š'Š(Š)Š*Š+Š,Š-Š.Šw A component of the identifier for the monomer at which this segment of the domain begins. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noit#0Š1Š2Š3Š4Šw A component of the identifier for the monomer at which this segment of the domain begins. _int\numb [+-]?[0-9]+no#6Š7Š8Š9Š:Šn This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_dom.idstruct_ncs_dom_limte3p_istruct_ncs_domde_struct_ncs_dom.id;:#<Š=Š>Š?Š@ŠAŠBŠCŠDŠEŠu A component of the identifier for the monomer at which this segment of the domain ends. e.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*‰no#GŠHŠIŠJŠKŠu A component of the identifier for the monomer at which this segment of the domain ends. if_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*th_no#MŠNŠOŠPŠQŠu A component of the identifier for the monomer at which this segment of the domain ends. odecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*esnotr#SŠTŠUŠVŠWŠt A component of the identifier for the monomer at which this segment of the domain ends.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnoot#YŠZŠ[Š\Š]Šß A component of the identifier for the monomer at which this segment of the domain ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.acodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*][_no/\_struct_asym.id]struct_ncs_dom_limtr2rot struct_asym__struct_asym.idc#_Š`ŠaŠbŠcŠdŠeŠfŠgŠhŠu A component of the identifier for the monomer at which this segment of the domain ends. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*l_sno #jŠkŠlŠmŠnŠu A component of the identifier for the monomer at which this segment of the domain ends. ‰intnumb [+-]?[0-9]+no#pŠqŠrŠsŠtŠ> Record number of the NCS domain limit assignment.int_numb [+-]?[0-9]+yesc%_struct_ncs_dom_lim.pdbx_component_id cif_rcsb.dic1.1#vŠwŠxŠyŠzŠ{Š|Š}Š This is a unique identifier for a collection NCS related domains. This references item '_struct_ncs_dom.pdbx_ens_id'. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_dom.pdbx_ens_idestruct_ncs_dom_liman3hisstruct_ncs_dom _struct_ncs_dom.pdbx_ens_ids#Š€ŠŠ‚ŠƒŠ„Š…Š†Š‡ŠˆŠ< record the refinement code number (from CCP4.)floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?no$_struct_ncs_dom_lim.pdbx_refine_code cif_rcsb.dic1.1 #ŠŠ‹ŠŒŠŠŽŠŠŠ‘Šm A text description of the selection of residues that correspond to this domain.strtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*om_nonc#“ДЕЖЗŠ? A description of special aspects of the ensemble.Stextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*noá The ensemble has a slight translation between domains 1 and 4, but overall it can accurately be described as point group 222#™ŠšŠ›ŠœŠŠžŠŸŠâ The value of _struct_ncs_ens.id must uniquely identify a record in the STRUCT_NCS_ENS list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_ens_gen.ens_id_struct_ncs_dom.pdbx_ens_id #¡Š¢Š£Š¤Š¥Š¦ŠQ The point group of the ensemble of structural elements related by one or more noncrystallographic symmetry operations. The relationships need not be precise; this data item is intended to give a rough description of the noncrystallographic symmetry relationships.is linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*Eno 3422non-proper???`#¨Š©ŠªŠ«Š¬Š­Š®Šæ The identifier for the domain that will remain unchanged by the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.x_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_dom.idstruct_ncs_ens_gen1struct_ncs_domA _struct_ncs_dom.idr #°Š±Š²Š³Š´ŠµŠ¶Š·Š¸Š¹Šó The identifier for the domain that will be transformed by application of the transformation operator. This data item is a pointer to _struct_ncs_dom.id in the STRUCT_NCS_DOM category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_dom.idstruct_ncs_ens_gen 2ompstruct_ncs_domr _struct_ncs_dom.idhi#»Š¼Š½Š¾Š¿ŠÀŠÁŠÂŠÃŠÄŠn This data item is a pointer to _struct_ncs_ens.id in the STRUCT_NCS_ENS category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*he yesw_struct_ncs_ens.idegstruct_ncs_ens_gen _3nt\struct_ncs_ens-]_struct_ncs_ens.id#ƊNJȊɊʊˊ̊͊Ίϊp This data item is a pointer to _struct_ncs_oper.id in the STRUCT_NCS_OPER category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_ncs_oper.idstruct_ncs_ens_gen4struct_ncs_oper_struct_ncs_oper.id#ъҊӊԊՊ֊׊؊يڊž A code to indicate whether this operator describes a relationship between coordinates all of which are given in the data block (in which case the value of code is 'given'), or whether the operator is used to generate new coordinates from those that are given in the data block (in which case the value of code is 'generate'). wcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nogivengenerate%A-wˆ operator relates coordinates given in the data block operator generates new coordinates from those given in the data block #܊݊ފߊàŠáŠâŠk A description of special aspects of the noncrystallographic symmetry operator.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*thino h The operation is given as a precise threefold rotation, despite the fact the best rms fit between domain 1 and domain 2 yields a rotation of 119.7 degrees and a translation of 0.13 angstroms.#äŠåŠæŠçŠèŠéŠêŠä The value of _struct_ncs_oper.id must uniquely identify a record in the STRUCT_NCS_OPER list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*Šyes_struct_ncs_ens_gen.oper_ide#ìŠíŠîŠïŠðŠñŠx The [1][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no wmatrix #óŠôŠõŠöŠ÷ŠøŠx The [1][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.float donumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nos_matrixom#úŠûŠüŠýŠþŠÿŠx The [1][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatThinumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_no/\matrix-z#‹‹‹‹‹‹x The [2][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#‹ ‹ ‹ ‹ ‹ ‹x The [2][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?hno matrixon#‹‹‹‹‹‹x The [2][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatescnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?,no}'matrixa-#‹‹‹‹‹‹x The [3][1] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatŠnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#‹‹‹ ‹!‹"‹x The [3][2] element of the 3x3 matrix component of a noncrystallographic symmetry operation.float&<>numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?cnopdmatrix#$‹%‹&‹'‹(‹)‹x The [3][3] element of the 3x3 matrix component of a noncrystallographic symmetry operation.floatpernumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?dno matrixro#+‹,‹-‹.‹/‹0‹ The [1] element of the three-element vector component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? noThvectoror#2‹3‹4‹5‹6‹7‹ The [2] element of the three-element vector component of a noncrystallographic symmetry operation.floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?not_vector#9‹:‹;‹<‹=‹>‹ The [3] element of the three-element vector component of a noncrystallographic symmetry operation. float TnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?anovector#@‹A‹B‹C‹D‹E‹h This data item is a pointer to _struct_biol.id in the STRUCT_BIOL category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no _struct_biol.id  struct_refct2id  struct_biol _struct_biol.idr#G‹H‹I‹J‹K‹L‹M‹N‹O‹P‹’ The code for this entity or biological unit or for a closely related entity or biological unit in the named database.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*hyesm1ABCABCDEFct??n #R‹S‹T‹U‹V‹W‹X‹| The name of the database containing reference information about this entity or biological unit.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesPDBCSDGenbank??? #Z‹[‹\‹]‹^‹_‹`‹Í A description of special aspects of the relationship between the entity or biological unit described in the data block and that in the referenced database entry.ue textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*&<>no@##b‹c‹d‹e‹f‹O This data item is a pointer to _entity.id in the ENTITY category.rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*iveyest _entity.id struct_ref1entity _entity.id#h‹i‹j‹k‹l‹m‹n‹o‹p‹q‹Ú The value of _struct_ref.id must uniquely identify a record in the STRUCT_REF list. Note that this item need not be a number; it can be any unique identifier. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yes _struct_ref_seq.ref_id1 #s‹t‹u‹v‹w‹x‹n Beginning index in the chemical sequence from the reference database.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*f _no_o_struct_ref.rcsb_align_begin cif_rcsb.dic1.1_12 ?? N#z‹{‹|‹}‹~‹‹€‹‹‚‹ƒ‹7 Accession code of the reference database.rcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_struct_ref.rcsb_db_accession cif_rcsb.dic1.1 P07617[1?ent#…‹†‹‡‹ˆ‹‰‹Š‹‹‹Œ‹‹Ž‹m Database chemical sequence expressed as string of one-letter amino acid codes. textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no$_struct_ref.rcsb_seq_one_letter_code cif_rcsb.dic1.1  A for alanine or adenine B for ambiguous asparagine/aspartic-acid R for arginine N for asparagine D for aspartic-acid C for cysteine or cystine or cytosine Q for glutamine E for glutamic-acid Z for ambiguous glutamine/glutamic acid G for glycine or guanine H for histidine I for isoleucine L for leucine K for lysine M for methionine F for phenylalanine P for proline S for serine T for threonine or thymine W for tryptophan Y for tyrosine V for valine U for uracil O for water X for other0#‹‘‹’‹“‹”‹•‹–‹—‹˜‹™‹ A flag to indicate the scope of the alignment between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. 'entire' indicates that alignment spans the entire length of both sequences (although point differences may occur and can be annotated using the data items in the STRUCT_REF_SEQ_DIF category). 'partial' indicates a partial alignment. The region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. This data item may also take the value '.', indicating that the reference is not to a sequence.ucodeuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nocompletepartial.alignment is completealignment is partialreference is not to a sequence.#›‹œ‹‹ž‹Ÿ‹ ‹¡‹„ A flag to indicate the presence ('yes') or absence ('no') of point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry. This data item may also take the value '.', indicating that the reference is not to a sequence.ucode‹uchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nononyesy.there are no point differencesabbreviation for "no"there are point differenceabbreviation for "yes"reference is not to a sequence&<>#£‹¤‹¥‹¦‹§‹¨‹©‹è The value of _struct_ref_seq.align_id must uniquely identify a record in the STRUCT_REF_SEQ list. Note that this item need not be a number; it can be any unique identifier.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)([yes)_struct_ref_seq_dif.align_id#«‹¬‹­‹®‹¯‹°‹r The sequence position in the referenced database entry at which the alignment begins.apintynumb [+-]?[0-9]+yes#²‹³‹´‹µ‹¶‹p The sequence position in the referenced database entry at which the alignment ends.intlnumb [+-]?[0-9]+oyes #¸‹¹‹º‹»‹¼‹I A description of special aspects of the sequence alignment.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#¾‹¿‹À‹Á‹Â‹/ The PDB code of the structure. |codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ectno_struct_ref_seq.ndb_pdb_id_code cif_rcsb.dic1.11BBP#ċŋƋNjȋɋʋˋ̋͋B Initial position in the PDB sequence segment. +=codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no&_struct_ref_seq.ndb_auth_seq_align_beg cif_rcsb.dic1.1!_pdbx_poly_seq_scheme.pdb_seq_num12??struct_ref_seq3pdbx_poly_seq_scheme!_pdbx_poly_seq_scheme.pdb_seq_numose#ϋЋыҋӋԋՋ֋׋؋ًڋۋ܋݋; Ending position in the PDB sequence segmentcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no&_struct_ref_seq.ndb_auth_seq_align_end cif_rcsb.dic1.1a!_pdbx_poly_seq_scheme.pdb_seq_numnfo12 ??histruct_ref_seq u4pdbx_poly_seq_scheme!_pdbx_poly_seq_scheme.pdb_seq_num]*#ß‹à‹á‹â‹ã‹ä‹å‹æ‹ç‹è‹é‹ê‹ë‹ì‹í‹8 Accession code of the reference database.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*p bno  _struct_ref_seq.ndb_db_accession cif_rcsb.dic1.1 P07617 t?e r#ï‹ð‹ñ‹ò‹ó‹ô‹õ‹ö‹÷‹ø‹q Initial insertion code of the sequence segment of the reference database.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*TITno.r)_struct_ref_seq.ndb_db_align_beg_ins_code}'` cif_rcsb.dic1.112nt??#ú‹û‹ü‹ý‹þ‹ÿ‹ŒŒŒŒp Ending insertion code of the sequence segment of the reference database.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* no t)_struct_ref_seq.ndb_db_align_end_ins_codeue  cif_rcsb.dic1.112??[_#ŒŒŒŒ Œ Œ Œ Œ ŒŒH Initial insertion code of the PDB sequence segment. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*encno *_struct_ref_seq.ndb_seq_align_beg_ins_code cif_rcsb.dic1.1\"_pdbx_poly_seq_scheme.pdb_ins_code12f.??instruct_ref_seq3pdbx_poly_seq_scheme"_pdbx_poly_seq_scheme.pdb_ins_code#ŒŒŒŒŒŒŒŒŒŒŒŒŒŒŒ= Ending insertion code of the sequence segment}'`codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nof_*_struct_ref_seq.ndb_seq_align_end_ins_code cif_rcsb.dic1.1"_pdbx_poly_seq_scheme.pdb_ins_code12??struct_ref_seq4pdbx_poly_seq_scheme"_pdbx_poly_seq_scheme.pdb_ins_codee-# Œ!Œ"Œ#Œ$Œ%Œ&Œ'Œ(Œ)Œ*Œ+Œ,Œ-Œ.Œ" The PDB strand/chain ID .codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*igunogi_struct_ref_seq.ndb_chain_id cif_rcsb.dic1.1a#_pdbx_poly_seq_scheme.pdb_strand_idQABe ??c-struct_ref_seqstruct_ref_seq34lypdbx_poly_seq_schemepdbx_poly_seq_scheme##_pdbx_poly_seq_scheme.pdb_strand_id_pdbx_poly_seq_scheme.pdb_strand_idS #0Œ1Œ2Œ3Œ4Œ5Œ6Œ7Œ8Œ9Œ:Œ;Œ<Œ=Œ>Œf This data item is a pointer to _struct_ref.id in the STRUCT_REF category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e oyesm_struct_ref.id struct_ref_seq e5bio struct_refib_struct_ref.id #@ŒAŒBŒCŒDŒEŒFŒGŒHŒIŒ The sequence position in the entity or biological unit described in the data block at which the alignment begins. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category. intsnumb [+-]?[0-9]+nyes__entity_poly_seq.numstruct_ref_seq 1 thentity_poly_seq _entity_poly_seq.num#KŒLŒMŒNŒOŒPŒQŒRŒSŒTŒ The sequence position in the entity or biological unit described in the data block at which the alignment ends. This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category.int numb [+-]?[0-9]+ryesn_entity_poly_seq.numstruct_ref_seqe 2of entity_poly_seq _entity_poly_seq.num#VŒWŒXŒYŒZŒ[Œ\Œ]Œ^Œ_Œu This data item is a pointer to _struct_ref_seq.align_id in the STRUCT_REF_SEQ category.%A-codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesr_struct_ref_seq.align_idstruct_ref_seq_difoi4encstruct_ref_seq"r_struct_ref_seq.align_id#aŒbŒcŒdŒeŒfŒgŒhŒiŒjŒÍ The monomer type found at this position in the referenced database entry. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ucodeideuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*%A-no-] _chem_comp.idstruct_ref_seq_difid1 chem_comp _chem_comp.id#lŒmŒnŒoŒpŒqŒrŒsŒtŒuŒâ A description of special aspects of the point differences between the sequence of the entity or biological unit described in the data block and that in the referenced database entry.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e rnoda#wŒxŒyŒzŒ{Œú The monomer type found at this position in the sequence of the entity or biological unit described in this data block. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.%?ucode^-]ucharo)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_entity_poly_seq.mon_idstruct_ref_seq_dif2entity_poly_seq _entity_poly_seq.mon_idt#}Œ~ŒŒ€ŒŒ‚ŒƒŒ„Œ…Œ†Œ- Insertion code in PDB sequence codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no$_struct_ref_seq_dif.ndb_auth_seq_num cif_rcsb.dic1.1 !_pdbx_poly_seq_scheme.pdb_seq_num +=12??struct_ref_seq_difA-3+-]pdbx_poly_seq_scheme!_pdbx_poly_seq_scheme.pdb_seq_num#ˆŒ‰ŒŠŒ‹ŒŒŒŒŽŒŒŒ‘Œ’Œ“Œ”Œ•Œ–Œ9 A synthetic integer primary key for this category.intnumb [+-]?[0-9]+yes _struct_ref_seq_dif.rcsb_ordinal cif_rcsb.dic1.1#˜Œ™ŒšŒ›ŒœŒŒžŒŸŒ The PDB ID code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*pdbno_s#_struct_ref_seq_dif.ndb_pdb_id_code cif_rcsb.dic1.1u1BBP#¡Œ¢Œ£Œ¤Œ¥Œ¦Œ§Œ¨Œ©ŒªŒ- Insertion code in PDB sequence ‹codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no$_struct_ref_seq_dif.ndb_pdb_ins_code cif_rcsb.dic1.1"_pdbx_poly_seq_scheme.pdb_ins_code12??struct_ref_seq_dif3‹pdbx_poly_seq_scheme"_pdbx_poly_seq_scheme.pdb_ins_code#¬Œ­Œ®Œ¯Œ°Œ±Œ²Œ³Œ´ŒµŒ¶Œ·Œ¸Œ¹ŒºŒ) PDB strand/chain id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nof_$_struct_ref_seq_dif.ndb_pdb_chain_id cif_rcsb.dic1.1#_pdbx_poly_seq_scheme.pdb_strand_idAB??struct_ref_seq_dif3pdbx_poly_seq_scheme#_pdbx_poly_seq_scheme.pdb_strand_id #¼Œ½Œ¾Œ¿ŒÀŒÁŒÂŒÃŒÄŒÅŒÆŒÇŒÈŒÉŒÊŒ1 Sequence database accession number.ef_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no-_struct_ref_seq_dif.ndb_seq_db_accession_code cif_rcsb.dic1.1P07617#̌͌ΌόЌьҌӌԌՌ& Sequence database name. -]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noic#_struct_ref_seq_dif.ndb_seq_db_named cif_rcsb.dic1.1SWSn#׌،ٌڌی܌݌ތߌàŒ1 Sequence database sequence number. Œcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*sernoof&_struct_ref_seq_dif.ndb_seq_db_seq_numar cif_rcsb.dic1.1#142*#âŒãŒäŒåŒæŒçŒèŒéŒêŒëŒq This data item is a pointer to _entity_poly_seq.num in the ENTITY_POLY_SEQ category..pdint-numb [+-]?[0-9]+no_entity_poly_seq.numstruct_ref_seq_dif2entity_poly_seq_entity_poly_seq.num#íŒîŒïŒðŒñŒòŒóŒôŒõŒöŒA A description of special aspects of the beta-sheet.andtextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no#øŒùŒúŒûŒüŒÞ The value of _struct_sheet.id must uniquely identify a record in the STRUCT_SHEET list. Note that this item need not be a number; it can be any unique identifier.EFcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*a-zyeso!_struct_sheet_hbond.sheet_id_struct_sheet_order.sheet_id_struct_sheet_range.sheet_id_struct_sheet_topology.sheet_id_pdbx_struct_sheet_hbond.sheet_id#þŒÿŒv The number of strands in the sheet. If a given range of residues bulges out from the strands, it is still counted as one strand. If a strand is composed of two different regions of polypeptide, it is still counted as one strand, as long as the proper hydrogen- bonding connections are made to adjacent strands.umintnumb [+-]?[0-9]+no# < A simple descriptor for the type of the sheet.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*olynon  jelly-rollRossmann foldbeta barrel???# * Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no2_struct_sheet_hbond.ndb_range_1_beg_label_ins_codest cif_rcsb.dic1.1 _atom_site.pdbx_PDB_ins_codestruct_sheet_hbondar1][_ atom_site!@#_atom_site.pdbx_PDB_ins_code#. Pointer to _atom_site.auth_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no 0_struct_sheet_hbond.ndb_range_1_beg_auth_asym_id cif_rcsb.dic1.1rmm_atom_site_auth_labele_atom_site.auth_asym_id struct_sheet_hbond 1ory atom_siteide_atom_site.auth_asym_id:#!"#$%&'()*+,-.0 Pointer to _atom_site.auth_comp_idcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no0_struct_sheet_hbond.ndb_range_1_beg_auth_comp_id cif_rcsb.dic1.1nmm_atom_site_auth_labels_atom_site.auth_comp_idistruct_sheet_hbond 1the atom_sitehat_atom_site.auth_comp_idr#0123456789:;<=2 Pointer to _atom_site.label_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* tynot 1_struct_sheet_hbond.ndb_range_1_beg_label_asym_idy o cif_rcsb.dic1.1tmm_atom_site_label _atom_site.label_asym_idstruct_sheet_hbondEM1  atom_site.%?_atom_site.label_asym_id#?@ABCDEFGHIJKL1 Pointer to _atom_site.label_comp_iducodeŒuchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no1_struct_sheet_hbond.ndb_range_1_beg_label_comp_id In cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idstruct_sheet_hbond1str atom_sitedb__atom_site.label_comp_id#NOPQRSTUVWXYZ[+ Pointer to _atom_site.pdbx_PDB_ins_code.ucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no2_struct_sheet_hbond.ndb_range_1_end_label_ins_code cif_rcsb.dic1.1g_atom_site.pdbx_PDB_ins_codestruct_sheet_hbond2[0- atom_site_atom_site.pdbx_PDB_ins_code#]^_`abcdefghi. Pointer to _atom_site.auth_comp_id. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*%A-no-]0_struct_sheet_hbond.ndb_range_1_end_auth_asym_id cif_rcsb.dic1.1mm_atom_site_auth_label_atom_site.auth_asym_idstruct_sheet_hbond2 atom_siteŒ_atom_site.auth_asym_id#klmnopqrstuvwx. Pointer to _atom_site.auth_comp_id.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*eno0_struct_sheet_hbond.ndb_range_1_end_auth_comp_id cif_rcsb.dic1.1emm_atom_site_auth_labeld_atom_site.auth_comp_idstruct_sheet_hbond2Œ atom_site_atom_site.auth_comp_id#z{|}~€‚ƒ„…†‡% Pointer to _atom_site.label_asym_id.ef_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*y_snopd1_struct_sheet_hbond.ndb_range_1_end_label_asym_idt_r cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_asym_idstruct_sheet_hbond2 atom_siteŒ_atom_site.label_asym_id#‰Š‹ŒŽ‘’“”•–% Pointer to _atom_site.label_comp_id.ucodeucharef_)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*csbno1_struct_sheet_hbond.ndb_range_1_end_label_comp_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idstruct_sheet_hbond2  atom_sitese _atom_site.label_comp_id#˜™š›œžŸ ¡¢£¤¥+ Pointer to _atom_site.pdbx_PDB_ins_code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no2_struct_sheet_hbond.ndb_range_2_beg_label_ins_codee  cif_rcsb.dic1.1e_atom_site.pdbx_PDB_ins_codestruct_sheet_hbonder3oof atom_siteef__atom_site.pdbx_PDB_ins_code#§¨©ª«¬­®¯°±²³' Pointer to _atom_site.label_asym_id.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*theno 1_struct_sheet_hbond.ndb_range_2_beg_label_asym_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_asym_idstruct_sheet_hbondq3ent atom_site_atom_site.label_asym_id#µ¶·¸¹º»¼½¾¿ÀÁÂ' Pointer to _atom_site.label_comp_id.ucodeharucharn\t)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no1_struct_sheet_hbond.ndb_range_2_beg_label_comp_id cif_rcsb.dic1.1mm_atom_site_label_atom_site.label_comp_idstruct_sheet_hbond_s3ust atom_sitey a_atom_site.label_comp_id#ÄÅÆÇÈÉÊËÌÍÎÏÐÑ' Pointer to _atom_site.label_asym_id.*codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*strnoor1_struct_sheet_hbond.ndb_range_2_end_label_asym_idolo cif_rcsb.dic1.1bmm_atom_site_label_atom_site.label_asym_idstruct_sheet_hbond4 atom_site_atom_site.label_asym_id#ÓÔÕÖרÙÚÛÜÝÞßà' Pointer to _atom_site.label_comp_id.iucode twucharegi)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tednora1_struct_sheet_hbond.ndb_range_2_end_label_comp_idcon cif_rcsb.dic1.1tmm_atom_site_label_atom_site.label_comp_idstruct_sheet_hbond4 atom_site_atom_site.label_comp_id#âãäåæçèéêëìíîï2 Place holder for PDB insertion code.-]codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no?2_struct_sheet_hbond.ndb_range_2_end_label_ins_code cif_rcsb.dic1.1#ñòóôõö÷ø" A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*nomm_atom_site_auth_label _atom_site.auth_atom_idtstruct_sheet_hbond1 atom_site)/\_atom_site.auth_atom_id#úûüýþÿŽŽŽŽŽ! A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.uthcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*-9*nomm_atom_site_auth_labelb_atom_site.auth_seq_ididstruct_sheet_hbond1 atom_site_la_atom_site.auth_seq_idmp#ŽŽŽ Ž Ž Ž Ž ŽŽŽŽ# A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.iatcodef_char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*e.lyesdmm_atom_site_labelEM_atom_site.label_atom_idstruct_sheet_hbondsy1 atom_site_atom_site.label_atom_id#ŽŽŽŽŽŽŽŽŽŽŽ" A component of the identifier for the residue for the first partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.omintnumb [+-]?[0-9]+yes_atom_site.label_seq_idstruct_sheet_hbond1 atom_site_atom_site.label_seq_id#ŽŽ Ž!Ž"Ž#Ž$Ž%Ž&Ž'Ž! A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* no tmm_atom_site_auth_label_atom_site.auth_atom_id_struct_sheet_hbond-z2%A- atom_site_atom_site.auth_atom_id_#)Ž*Ž+Ž,Ž-Ž.Ž/Ž0Ž1Ž2Ž3Ž  A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*_hbnongmm_atom_site_auth_label__atom_site.auth_seq_id_astruct_sheet_hbond2e.a atom_site_atom_site.auth_seq_id#5Ž6Ž7Ž8Ž9Ž:Ž;Ž<Ž=Ž>Ž?Ž" A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.teatcodechar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yestmm_atom_site_labelel_atom_site.label_atom_idstruct_sheet_hbond2 atom_site_atom_site.label_atom_id#AŽBŽCŽDŽEŽFŽGŽHŽIŽJŽKŽ! A component of the identifier for the residue for the first partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idstruct_sheet_hbond2 P atom_siteite_atom_site.label_seq_ide#MŽNŽOŽPŽQŽRŽSŽTŽUŽVŽ# A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.atcodentchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*][_no/\mm_atom_site_auth_label_atom_site.auth_atom_idbstruct_sheet_hbondas3 atom_site_atom_site.auth_atom_idb#XŽYŽZŽ[Ž\Ž]Ž^Ž_Ž`ŽaŽbŽ" A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.d.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m_anoabmm_atom_site_auth_labelm_atom_site.auth_seq_id_sstruct_sheet_hbondit3 atom_sitecom_atom_site.auth_seq_id#dŽeŽfŽgŽhŽiŽjŽkŽlŽmŽnŽ$ A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.atcodeitchar-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label_atom_site.label_atom_idstruct_sheet_hbond3 atom_siter t_atom_site.label_atom_id#pŽqŽrŽsŽtŽuŽvŽwŽxŽyŽzŽ# A component of the identifier for the residue for the second partner of the first hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes _atom_site.label_seq_idnstruct_sheet_hbond3 atom_site}'`_atom_site.label_seq_id#|Ž}Ž~ŽŽ€ŽŽ‚ŽƒŽ„Ž…Ž" A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category.Thatcodes char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ITEnomm_atom_site_auth_label_atom_site.auth_atom_id?struct_sheet_hbond4 atom_site_la_atom_site.auth_atom_idm#‡ŽˆŽ‰ŽŠŽ‹ŽŒŽŽŽŽŽŽ‘Ž! A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category. Thcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* ATnotemm_atom_site_auth_labelr_atom_site.auth_seq_id@#struct_sheet_hbond4 atom_site_la_atom_site.auth_seq_idq_#“Ž”Ž•Ž–Ž—Ž˜Ž™ŽšŽ›ŽœŽŽ# A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_atom_id in the ATOM_SITE category.hatcodes char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*SITyesimm_atom_site_labelar_atom_site.label_atom_idstruct_sheet_hbond4 atom_sitelab_atom_site.label_atom_id#ŸŽ Ž¡Ž¢Ž£Ž¤Ž¥Ž¦Ž§Ž¨Ž©Ž" A component of the identifier for the residue for the second partner of the last hydrogen bond between two residue ranges in a sheet. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.Thintmnumb [+-]?[0-9]+eyes _atom_site.label_seq_idtstruct_sheet_hbond4 atom_site_atom_site.label_seq_idq#«Ž¬Ž­Ž®Ž¯Ž°Ž±Ž²Ž³Ž´Žv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.encodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*of yesd_struct_sheet_range.id rstruct_sheet_hbondsh6 struct_sheet_range a_struct_sheet_range.idom#¶Ž·Ž¸Ž¹ŽºŽ»Ž¼Ž½Ž¾Ž¿Žv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idstruct_sheet_hbond7Žstruct_sheet_range _struct_sheet_range.idif#ÁŽÂŽÃŽÄŽÅŽÆŽÇŽÈŽÉŽÊŽj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ongyesa_struct_sheet.idstruct_sheet_hbond_a5tru struct_sheet_struct_sheet.id#ÌŽÍŽÎŽÏŽÐŽÑŽÒŽÓŽÔŽÕŽ„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first.inttnumb [+-]?[0-9]+dnoin#׎؎َڎێv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*tomyes_struct_sheet_range.idstruct_sheet_order2struct_sheet_range_struct_sheet_range.id#ݎގߎàŽáŽâŽãŽäŽåŽæŽv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.o codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idstruct_sheet_orderel3struct_sheet_range_struct_sheet_range.id#èŽéŽêŽëŽìŽíŽîŽïŽðŽñކ A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another.irucodeonducharres)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nota parallelanti-parallelaut??he#óŽôŽõŽöŽ÷ŽøŽùŽj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet.idstruct_sheet_order1 struct_sheet_struct_sheet.id#ûŽüŽýŽþŽÿŽá A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.om_codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ditnomm_atom_site_auth_labelo_atom_site.auth_asym_idstruct_sheet_range1 atom_site_atom_site.auth_asym_id# á A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.][ codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*itenomm_atom_site_auth_label_atom_site.auth_comp_idstruct_sheet_range1_si atom_site_atom_site.auth_comp_id#à A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*]+nos mm_atom_site_auth_labeln_atom_site.auth_seq_idstruct_sheet_range'`1ato atom_siteid_atom_site.auth_seq_id# !"#$%&'(Û A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes"mm_atom_site_label-9_atom_site.label_asym_idstruct_sheet_range1e.a atom_site_atom_site.label_asym_id#*+,-./01234× A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _chem_comp.id in the CHEM_COMP category. ucode uchar Th)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*id yes mm_atom_site_labelry_atom_site.label_comp_idstruct_sheet_range@#1-9* atom_siteote_atom_site.label_comp_id#6789:;<=>?@á A component of the identifier for the residue at which the beta-sheet range begins. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.theintgnumb [+-]?[0-9]+gyes _atom_site.label_seq_id struct_sheet_rangete1m_s atom_site in_atom_site.label_seq_ida#BCDEFGHIJKà A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category. codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*er nosimm_atom_site_auth_label _atom_site.auth_asym_idbstruct_sheet_rangeng2  atom_site _atom_site.auth_asym_id #MNOPQRSTUVWß A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*ntenoctmm_atom_site_auth_label _atom_site.auth_comp_idrstruct_sheet_rangear2][_ atom_site!@#_atom_site.auth_comp_idd#YZ[\]^_`abcÞ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.STcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*)/\noA-mm_atom_site_auth_label_atom_site.auth_seq_idstruct_sheet_range2 atom_siteran_atom_site.auth_seq_ide.#efghijklmnoÙ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _struct_asym.id in the STRUCT_ASYM category.heecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*stryesdmm_atom_site_label_atom_site.label_asym_idstruct_sheet_range2 atom_site_atom_site.label_asym_id#qrstuvwxyz{Õ A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _chem_comp.id in the CHEM_COMP category.temucode touchart_r)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*catyesmm_atom_site_label_atom_site.label_comp_idstruct_sheet_range2ct_ atom_site_atom_site.label_comp_id#}~€‚ƒ„…†‡ß A component of the identifier for the residue at which the beta-sheet range ends. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.:int`numb [+-]?[0-9]+yes_atom_site.label_seq_idstruct_sheet_range2 atom_sitee_atom_site.label_seq_id#‰Š‹ŒŽ‘’ú The value of _struct_sheet_range.id must uniquely identify a range in a given sheet in the STRUCT_SHEET_RANGE list. Note that this item need not be a number; it can be any unique identifier.elcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes!!##_struct_sheet_hbond.range_id_1_struct_sheet_hbond.range_id_2_struct_sheet_order.range_id_1_struct_sheet_order.range_id_2_struct_sheet_topology.range_id_1_struct_sheet_topology.range_id_2_pdbx_struct_sheet_hbond.range_id_1_pdbx_struct_sheet_hbond.range_id_2#”•–—˜™ A component of the identifier for the residue at which the beta sheet range begins. Insertion code.nencodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t rnos.._struct_sheet_range.ndb_beg_label_ins_code_pdbsi cif_rcsb.dic1.1 _atom_site.pdbx_PDB_ins_codestruct_sheet_range[_1)/\ atom_site-9*_atom_site.pdbx_PDB_ins_code#›œžŸ ¡¢£¤¥¦§~ A component of the identifier for the residue at which the beta sheet range ends. Insertion code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t wno ._struct_sheet_range.ndb_end_label_ins_code_pdbhi cif_rcsb.dic1.1o_atom_site.pdbx_PDB_ins_codestruct_sheet_range[ 2ode atom_site_atom_site.pdbx_PDB_ins_code#©ª«¬­®¯°±²³´µj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* yesp_struct_sheet.idstruct_sheet_rangehe3  struct_sheet_struct_sheet.id#·¸¹º»¼½¾¿ÀÙ Describes the symmetry operation that should be applied to the residues delimited by the start and end designators in order to generate the appropriate strand in this sheet.symopchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?no#ÂÃÄÅÆ„ Designates the relative position in the sheet, plus or minus, of the second residue range to the first.intznumb [+-]?[0-9]+note#ÈÉÊËÌv This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*t wyes _struct_sheet_range.idegstruct_sheet_topologya i2poistruct_sheet_rangehe_struct_sheet_range.idgo#ÎÏÐÑÒÓÔÕÖ×v This data item is a pointer to _struct_sheet_range.id in the STRUCT_SHEET_RANGE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet_range.idstruct_sheet_topologyomp3thestruct_sheet_rangee _struct_sheet_range.idta#ÙÚÛÜÝÞßàá↠A flag to indicate whether the two designated residue ranges are parallel or antiparallel to one another.ucodee.luchar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no parallelanti-parallel??#äåæçèéêj This data item is a pointer to _struct_sheet.id in the STRUCT_SHEET category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_struct_sheet.idstruct_sheet_topologysym1 struct_sheet_struct_sheet.id#ìíîïðñòóôõ; A description of special aspects of the site.ptextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*ngeno #÷øùúûÜ The value of _struct_site.id must uniquely identify a record in the STRUCT_SITE list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_site_gen.site_id_struct_site_keywords.site_id_struct_site_view.site_idsi#ýþÿ( Number of residues in the site.int_numb [+-]?[0-9]+*no_struct_site.rcsb_num_residuesl cif_rcsb.dic1.1# º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_asym_id in the ATOM_SITE category.hecodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*m.ino mm_atom_site_auth_labely_atom_site.auth_asym_idstruct_site_gen`1a-z atom_site_atom_site.auth_asym_id# º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_atom_id in the ATOM_SITE category. watcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*a pno_cmm_atom_site_auth_label _atom_site.auth_atom_idstruct_site_genr1][_ atom_site!@#_atom_site.auth_atom_id# !"#º A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_comp_id in the ATOM_SITE category.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*. no mm_atom_site_auth_labelt_atom_site.auth_comp_idestruct_site_genT1y.: atom_site_atom_site.auth_comp_id#%&'()*+,-./¹ A component of the identifier for participants in the site. This data item is a pointer to _atom_site.auth_seq_id in the ATOM_SITE category.iqucodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*RANno mm_atom_site_auth_labelm_atom_site.auth_seq_idbestruct_site_gen 1fie atom_site_atom_site.auth_seq_id/\#123456789:;€ A description of special aspects of the symmetry generation of this portion of the structural site.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no1 The zinc atom lies on a special position; application of symmetry elements to generate the insulin hexamer will generate excess zinc atoms, which must be removed by hand.t r#=>?@ABCä The value of _struct_site_gen.id must uniquely identify a record in the STRUCT_SITE_GEN list. Note that this item need not be a number; it can be any unique identifier.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yese#EFGHIº A component of the identifier for participants in the site. This data item is a pointer to _atom_sites_alt.id in the ATOM_SITES_ALT category.decodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*nomm_atom_site_label_atom_site.label_alt_idstruct_site_gend1is  atom_siteuct_atom_site.label_alt_id #KLMNOPQRSTU» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_asym_id in the ATOM_SITE category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*atiyesumm_atom_site_label _atom_site.label_asym_idstruct_site_gent1  atom_siteo g_atom_site.label_asym_id#WXYZ[\]^_`a¿ A component of the identifier for participants in the site. This data item is a pointer to _chem_comp_atom.atom_id in the CHEM_COMP_ATOM category.ratcode char-[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesmm_atom_site_label_atom_site.label_atom_idstruct_site_gen1 atom_site_atom_site.label_atom_id#cdefghijklm» A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_comp_id in the ATOM_SITE category.eucodect_uchardgo)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yesmm_atom_site_label_atom_site.label_comp_idstruct_site_gen1  atom_sitetem_atom_site.label_comp_id#opqrstuvwxyº A component of the identifier for participants in the site. This data item is a pointer to _atom_site.label_seq_id in the ATOM_SITE category.intnumb [+-]?[0-9]+yes_atom_site.label_seq_idstruct_site_gen 1ndi atom_sitetwo_atom_site.label_seq_id #{|}~€‚ƒ„ PDB insertion code.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no#_struct_site_gen.ndb_label_ins_code cif_rcsb.dic1.1#†‡ˆ‰Š‹Œ( Number of residues in the site.intnumb [+-]?[0-9]+no_s_struct_site_gen.ndb_num_res cif_rcsb.dic1.1e#‘’“”•–h This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes_struct_site.idstruct_site_gen2 struct_site_struct_site.id#˜™š›œžŸ ¡» Describes the symmetry operation that should be applied to the atom set specified by _struct_site_gen.label* to generate a portion of the site.symopgenchar9([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?no.47_645"!no symmetry or translation to site4th symmetry operation applied7th symm. posn.; +a on x; -b on yer #£¤¥¦§¨©h This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*eyes _struct_site.id struct_site_keywords1is  struct_sites_struct_site.id #«¬­®¯°±²³´, Keywords describing this site.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yes active sitebinding pocketCa coordination???#¶·¸¹º»¼† A description of special aspects of this view of the site. This data item can be used as a figure legend.[ textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*_lanoÚ The active site has been oriented with the specificity pocket on the right and the active site machinery on the left.#¾¿ÀÁÂÃÄæ The value of _struct_site_view.id must uniquely identify a record in the STRUCT_SITE_VIEW list. Note that this item need not be a number; it can be any unique identifier._slinechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*yesFigure 1unliganded enzymeview down enzyme active site???#ÆÇÈÉÊËÌ' The [1][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| floatpornumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?@noa-matrix#ÎÏÐÑÒÓ' The [1][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|efloatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#ÕÖרÙÚ' The [1][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z| floatnennumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?onoatmatrixas#ÜÝÞßàá' The [2][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|9floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrixit#ãäåæçè' The [2][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?enor matrixn #êëìíîï' The [2][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?mnoidmatrixe.#ñòóôõö' The [3][1] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatnumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no matrixfi#øùúûüý' The [3][2] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category to an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|floatte_numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?nomatrix#ÿ‘‘‘‘‘$ The [3][3] element of the matrix used to rotate the subset of the Cartesian coordinates in the ATOM_SITE category identified in the STRUCT_SITE_GEN category an orientation useful for visualizing the site. The conventions used in the rotation are described in _struct_site_view.details. |x'| |11 12 13| |x| |y'|~reoriented Cartesian~ = |21 22 23| |y|~Cartesian~ |z'| |31 32 33| |z|float numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? no matrixpo#‘‘‘ ‘ ‘ ‘h This data item is a pointer to _struct_site.id in the STRUCT_SITE category.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* yeso_struct_site.idIstruct_site_view1t t struct_sitee_struct_site.idy# ‘‘‘‘‘‘‘‘‘‘l Space-group number from International Tables for Crystallography Vol. A (2002).intnumb [+-]?[0-9]+no_symmetry_Int_Tables_number cif_core.dic2.0.1 Th#‘‘‘‘‘‘‘‘> The cell settings for this space-group symmetry. ucodevisucharsit)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]* nocr_symmetry_cell_settingil cif_core.dic2.0.1   triclinicmonoclinicorthorhombictetragonalrhombohedraltrigonalhexagonalcubic ????????#!‘"‘#‘$‘%‘&‘'‘(‘)‘*‘M This data item is a pointer to _entry.id in the ENTRY category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[2]yes  _entry.ido rsymmetry1 entryrte _entry.idin #,‘-‘.‘/‘0‘1‘2‘3‘4‘5‘Ž Used for PDB space group: Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no'_symmetry.ndb_full_space_group_name_H-M cif_rcsb.dic1.1  Example: 'C 1 2 1' (instead of C 2) 'P 1 2 1' (instead of P 2) 'P 1 21 1' (instead of P 21) 'P 1 1 21' (instead of P 21 -unique C axis) 'H 3' (instead of R 3 -hexagonal) 'H 3 2' (instead of R 3 2 -hexagonal) r#7‘8‘9‘:‘;‘<‘=‘>‘?‘@‘ç Hermann-Mauguin space-group symbol. Note that the Hermann-Mauguin symbol does not necessarily contain complete information about the symmetry and the space-group origin. If used, always supply the FULL symbol from International Tables for Crystallography Vol. A (2002) and indicate the origin and the setting if it is not implicit. If there is any doubt that the equivalent positions can be uniquely deduced from this symbol, specify the _symmetry_equiv.pos_as_xyz or _symmetry.space_group_name_Hall data items as well. Leave spaces between symbols referring to different axes. linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*rnoCa_symmetry_space_group_name_H-M  cif_core.dic2.0.1  P 1 21/m 1P 2/n 2/n 2/n (origin at -1)R -3 2/m-9???0#B‘C‘D‘E‘F‘G‘H‘I‘J‘K‘8 Space-group symbol as described by Hall (1981). This symbol gives the space-group setting explicitly. Leave spaces between the separate components of the symbol. Ref: Hall, S. R. (1981). Acta Cryst. A37, 517-525; erratum (1981) A37, 921.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*dnon _symmetry_space_group_name_Hall  cif_core.dic2.0.111  -P 2ac 2n-R 3 2"P 61 2 2 (0 0 -1)an~???a#M‘N‘O‘P‘Q‘R‘S‘T‘U‘V‘æ The value of _symmetry_equiv.id must uniquely identify a record in the SYMMETRY_EQUIV category. Note that this item need not be a number; it can be any unique identifier.ntcodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*cooyes _symmetry_equiv_pos_site_idn cif_core.dic2.0.1EN #X‘Y‘Z‘[‘\‘]‘^‘_‘­ Symmetry-equivalent position in the 'xyz' representation. Except for the space group P1, these data will be repeated in a loop. The format of the data item is as per International Tables for Crystallography Vol. A (2002). All equivalent positions should be entered, including those for lattice centring and a centre of symmetry, if present.linechar/[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*3nont_symmetry_equiv_pos_as_xyzsu cif_core.dic2.0.1ian -y+x,-y,1/3+zTOM#a‘b‘c‘d‘e‘f‘g‘h‘i‘j‘© The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.tesfloat 23numbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?ano angstroms0-9_valence_param_B cif_core.dic2.3]#l‘m‘n‘o‘p‘q‘r‘s‘t‘ª The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.gofloat innumbC-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)? nong angstromsnve_valence_param_Roon  cif_core.dic2.3 #v‘w‘x‘y‘z‘{‘|‘}‘~‘Œ The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*‘yes_valence_param_atom_1 cif_core.dic2.3#€‘‘‚‘ƒ‘„‘…‘†‘‡‘„ The valence (formal charge) of the first atom whose bond-valence parameters are given in this category.int numb [+-]?[0-9]+vyesd_valence_param_atom_1_valenceesc cif_core.dic2.3i#‰‘Š‘‹‘Œ‘‘Ž‘‘‘ The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category.)? codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*yes_valence_param_atom_2 cif_core.dic2.3#’‘“‘”‘•‘–‘—‘˜‘™‘… The valence (formal charge) of the second atom whose bond-valence parameters are given in this category.intsnumb [+-]?[0-9]+yes_valence_param_atom_2_valence cif_core.dic2.3#›‘œ‘‘ž‘Ÿ‘ ‘¡‘¢‘D Details of or comments on the bond-valence parameters.textchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*no_valence_param_details cif_core.dic2.3#¤‘¥‘¦‘§‘¨‘©‘ª‘«‘h An identifier for the valence parameters of a bond between the given atoms.codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*noni_valence_param_idtra cif_core.dic2.3n#­‘®‘¯‘°‘±‘²‘³‘´‘Æ An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of _valence_ref.id which it must match.9*codechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*no_valence_param_ref_id‘ cif_core.dic2.3#¶‘·‘¸‘¹‘º‘»‘¼‘½‘‡ An identifier for items in this category. Parent of _valence_param.ref_id, which must have the same value.scodechar)[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*e Cyes _valence_ref_id' cif_core.dic2.3n#¿‘À‘Á‘‘ÑđőƑ Literature reference from which the valence parameters identified by _valence_param.id were taken.ttextchar1[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]* ofno _valence_ref_referenceP  cif_core.dic2.3H#ȑɑʑˑ̑͑Αϑ³ The collection of x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.HÑ‘Ø The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to a Cartesian (orthogonal angstrom) coordinate system.Ó‘M The collection of alpha, beta, and gamma angles of a unit cell. isÕ‘ The collection of estimated standard deviations of the alpha, beta, and gamma angles of a unit cell. בH The collection of a, b, and c axis lengths of a unit cell.Ù‘| The collection of estimated standard deviations of the a, b, and c axis lengths of a unit cell.Û‘… The collection of x, y, and z components of a position specified with reference to unit cell directions.Ý‘¹ The collection of estimated standard deviations of the x, y, and z components of a position specified with reference to unit cell directions. ß‘5 The collection of elements of a matrix. á‘j The collection of h, k, and l components of the Miller index of a reflection. ã‘¶ The collection of asym id, atom id, comp id and seq id components of an author's alternative specification for a macromolecular atom site.R å‘“ The collection of alt id, asym id, atom id, comp id and seq id components of the label for a macromolecular atom site.ç‘5 The collection of elements of a vector.dené‘ß Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category.vnoti _atom_site.idsen1 loop_ _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.auth_seq_id _atom_site.id ATOM N N VAL A 11 . 25.369 30.691 11.795 1.00 17.93 . 11 1 ATOM C CA VAL A 11 . 25.970 31.965 12.332 1.00 17.75 . 11 2 ATOM C C VAL A 11 . 25.569 32.010 13.808 1.00 17.83 . 11 3 ATOM O O VAL A 11 . 24.735 31.190 14.167 1.00 17.53 . 11 4 ATOM C CB VAL A 11 . 25.379 33.146 11.540 1.00 17.66 . 11 5 ATOM C CG1 VAL A 11 . 25.584 33.034 10.030 1.00 18.86 . 11 6 ATOM C CG2 VAL A 11 . 23.933 33.309 11.872 1.00 17.12 . 11 7 ATOM N N THR A 12 . 26.095 32.930 14.590 1.00 18.97 4 12 8 ATOM C CA THR A 12 . 25.734 32.995 16.032 1.00 19.80 4 12 9 ATOM C C THR A 12 . 24.695 34.106 16.113 1.00 20.92 4 12 10 ATOM O O THR A 12 . 24.869 35.118 15.421 1.00 21.84 4 12 11 ATOM C CB THR A 12 . 26.911 33.346 17.018 1.00 20.51 4 12 12 ATOM O OG1 THR A 12 3 27.946 33.921 16.183 0.50 20.29 4 12 13 ATOM O OG1 THR A 12 4 27.769 32.142 17.103 0.50 20.59 4 12 14 ATOM C CG2 THR A 12 3 27.418 32.181 17.878 0.50 20.47 4 12 15 ATOM C CG2 THR A 12 4 26.489 33.778 18.426 0.50 20.00 4 12 16 ATOM N N ILE A 13 . 23.664 33.855 16.884 1.00 22.08 . 13 17 ATOM C CA ILE A 13 . 22.623 34.850 17.093 1.00 23.44 . 13 18 ATOM C C ILE A 13 . 22.657 35.113 18.610 1.00 25.77 . 13 19 ATOM O O ILE A 13 . 23.123 34.250 19.406 1.00 26.28 . 13 20 ATOM C CB ILE A 13 . 21.236 34.463 16.492 1.00 22.67 . 13 21 ATOM C CG1 ILE A 13 . 20.478 33.469 17.371 1.00 22.14 . 13 22 ATOM C CG2 ILE A 13 . 21.357 33.986 15.016 1.00 21.75 . 13 23 # - - - - data truncated for brevity - - - - HETATM C C1 APS C . 1 4.171 29.012 7.116 0.58 17.27 1 300 101 HETATM C C2 APS C . 1 4.949 27.758 6.793 0.58 16.95 1 300 102 HETATM O O3 APS C . 1 4.800 26.678 7.393 0.58 16.85 1 300 103 HETATM N N4 APS C . 1 5.930 27.841 5.869 0.58 16.43 1 300 104 # - - - - data truncated for brevity - - - - ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupatom_group)/\ 1234567891011m_a atom_site:atom_sites_alt:1atom_site:atom_sites_footnote:2atom_site:atom_type:3atom_site:chem_comp:4atom_site:chem_comp_atom:5atom_site:chemical_conn_atom:6atom_site:entity:7atom_site:entity_poly_seq:8atom_site:pdbx_refine_tls:9atom_site:struct_asym:10atom_site:struct_ncs_dom:11 ........... ...........ë‘ì‘í‘î‘ï‘ð‘ñ‘ò‘ó‘ô‘ Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used.no_atom_site_anisotrop.id loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] 1 O 8642 4866 7299 -342 -258 -1427 2 C 5174 4871 6243 -1885 -2051 -1377 3 C 6202 5020 4395 -1130 -556 -632 4 O 4224 4700 5046 1105 -161 345 5 C 8684 4688 4171 -1850 -433 -292 6 O 11226 5255 3532 -341 2685 1328 7 C 10214 2428 5614 -2610 -1940 902 8 C 4590 3488 5827 751 -770 986 9 N 5014 4434 3447 -17 -1593 539 # ---- abbreviated ---- Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. inclusive_groupatom_group‘12atom_site_anisotrop:atom_site:1atom_site_anisotrop:atom_type:2.. ..r ö‘÷‘ø‘ù‘ú‘û‘ü‘ý‘þ‘ÿ‘¾ Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites.no_atom_sites.entry_idâ _atom_sites.entry_id '5HVP' _atom_sites.Cartn_transform_axes 'c along z, astar along x, b along y' _atom_sites.Cartn_transf_matrix[1][1] 58.39 _atom_sites.Cartn_transf_matrix[1][2] 0.00 _atom_sites.Cartn_transf_matrix[1][3] 0.00 _atom_sites.Cartn_transf_matrix[2][1] 0.00 _atom_sites.Cartn_transf_matrix[2][2] 86.70 _atom_sites.Cartn_transf_matrix[2][3] 0.00 _atom_sites.Cartn_transf_matrix[3][1] 0.00 _atom_sites.Cartn_transf_matrix[3][2] 0.00 _atom_sites.Cartn_transf_matrix[3][3] 46.27 _atom_sites.Cartn_transf_vector[1] 0.00 _atom_sites.Cartn_transf_vector[2] 0.00 _atom_sites.Cartn_transf_vector[3] 0.00‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.h  inclusive_groupatom_groupan 1al atom_sites:entry:1m...’’’’’’’’ ’ ’ Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block.no_atom_sites_alt.idThš loop_ _atom_sites_alt.id _atom_sites_alt.details . ; Atom sites with the alternative ID set to null are not modeled in alternative conformations ; 1 ; Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor. ; 2 ; Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor. ; 3 ; Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ; 4 ; Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 4 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50. ;ar‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.at inclusive_groupatom_group  ’ ’’’’’Å Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs..73no 1_atom_sites_alt_ens.id  loop_ _atom_sites_alt_ens.id _atom_sites_alt_ens.details 'Ensemble 1-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 1-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-A' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ; 'Ensemble 2-B' ; The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation. ;‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.mi inclusive_groupatom_group_si’’’’’’­ Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure.‘no_atom_sites_alt_gen.ens_id_atom_sites_alt_gen.alt_id\ loop_ _atom_sites_alt_gen.ens_id _atom_sites_alt_gen.alt_id 'Ensemble 1-A' . 'Ensemble 1-A' 1 'Ensemble 1-A' 3 'Ensemble 1-B' . 'Ensemble 1-B' 1 'Ensemble 1-B' 4 'Ensemble 2-A' . 'Ensemble 2-A' 2 'Ensemble 2-A' 3 'Ensemble 2-B' . 'Ensemble 2-B' 2 'Ensemble 2-B' 4‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.an inclusive_groupatom_grouprop12at#'atom_sites_alt_gen:atom_sites_alt:1atom_sites_alt_gen:atom_sites_alt_ens:2C .. ..20’’’’’’ ’!’"’#’‘ Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites.132noC _atom_sites_footnote.id9B loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*. ; 2 ; Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 3 ; The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*. ; 4 ; Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor. ; 5 ; The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor. ;si‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupatom_groupry %’&’'’(’)’*’Ä Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors.no _atom_type.symbolTOMÄÉ loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.scat_Cromer_Mann_a1 _atom_type.scat_Cromer_Mann_a2 _atom_type.scat_Cromer_Mann_a3 _atom_type.scat_Cromer_Mann_a4 _atom_type.scat_Cromer_Mann_b1 _atom_type.scat_Cromer_Mann_b2 _atom_type.scat_Cromer_Mann_b3 _atom_type.scat_Cromer_Mann_b4 _atom_type.scat_Cromer_Mann_c C 0 2.31000 20.8439 1.02000 10.2075 1.58860 0.568700 0.865000 51.6512 0.21560 N 0 12.2126 0.005700 3.13220 9.89330 2.01250 28.9975 1.16630 0.582600 -11.529 O 0 3.04850 13.2771 2.28680 5.70110 1.54630 0.323900 0.867000 32.9089 0.250800 S 0 6.90530 1.46790 5.20340 22.2151 1.43790 0.253600 1.58630 56.1720 0.866900 CL -1 18.2915 0.006600 7.20840 1.17170 6.53370 19.5424 2.33860 60.4486 -16.378 loop_ _atom_type.symbol _atom_type.oxidation_number _atom_type.number_in_cell _atom_type.scat_dispersion_real _atom_type.scat_dispersion_imag _atom_type.scat_source C 0 72 .017 .009 International_Tables_Vol_IV_Table_2.2B H 0 100 0 0 International_Tables_Vol_IV_Table_2.2B O 0 12 .047 .032 International_Tables_Vol_IV_Table_2.2B N 0 4 .029 .018 International_Tables_Vol_IV_Table_2.2Btes‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].te inclusive_groupatom_groupnhi,’-’.’/’0’1’² Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block.noxa_audit.revision_idy í _audit.revision_id 1 _audit.creation_date '1992-12-08' _audit.creation_method ; Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records ; _audit.update_record ; 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh ; _audit.creation_date 1991-03-20 _audit.creation_method from_xtal_archive_file_using_CIFIO _audit.update_record ; 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report. ;‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].ic inclusive_groupaudit_groups 3’4’5’6’7’8’z Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block.itnoat_audit_author.pdbx_ordinalseR loop_ _audit_author.pdbx_ordinal _audit_author.name _audit_author.address 1 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 2 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 3 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 4 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ;pu‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. i inclusive_groupaudit_grouplu:’;’<’=’>’?’Æ Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant.urnond_audit_conform.dict_name_audit_conform.dict_versioniÁ _audit_conform.dict_name cif_core.dic _audit_conform.dict_version 2.3.1 _audit_conform.dict_location ftp://ftp.iucr.org/pub/cif_core.2.3.1.dicmatH Example 1 - any file conforming to the current CIF core dictionary. inclusive_groupaudit_groupA’B’C’D’E’F’Î Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block.e no _audit_contact_author.name2-— _audit_contact_author.name 'Fitzgerald, Paula M.D.' _audit_contact_author.address ; Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; _audit_contact_author.phone '1(908)5945510' _audit_contact_author.fax '1(908)5946645' _audit_contact_author.email 'paula_fitzgerald@merck.com' ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.es inclusive_groupaudit_groupotH’I’J’K’L’M’‘ Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. noiv_audit_link.block_code_audit_link.block_descriptioniÛü loop_ _audit_link.block_code _audit_link.block_description . 'discursive text of paper with two structures' morA_(1) 'structure 1 of 2' morA_(2) 'structure 2 of 2' loop_ _audit_link.block_code _audit_link.block_description . 'publication details' KSE_COM 'experimental data common to ref./mod. structures' KSE_REF 'reference structure' KSE_MOD 'modulated structure'i~y Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~.l inclusive_groupaudit_groupotO’P’Q’R’S’T’w Data items in the CELL category record details about the crystallographic cell parameters.sno t_cell.entry_idla3ô _cell.entry_id '5HVP' _cell.length_a 58.39 _cell.length_a_esd 0.05 _cell.length_b 86.70 _cell.length_b_esd 0.12 _cell.length_c 46.27 _cell.length_c_esd 0.06 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 _cell.volume 234237 _cell.details ; The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean. ; _cell.length_a 5.959 _cell.length_a_esd 0.001 _cell.length_b 14.956 _cell.length_b_esd 0.001 _cell.length_c 19.737 _cell.length_c_esd 0.003 _cell.angle_alpha 90.0 _cell.angle_beta 90.0 _cell.angle_gamma 90.0 _cell.volume 1759.0 _cell.volume_esd 0.30‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].at inclusive_groupcell_group.sc1sio cell:entry:1.spe.g V’W’X’Y’Z’[’\’]’^’_’– Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters._2no _cell_measurement.entry_idab¹ _cell_measurement.entry_id '5HVP' _cell_measurement.temp 293 _cell_measurement.temp_esd 3 _cell_measurement.theta_min 11 _cell_measurement.theta_max 31 _cell_measurement.wavelength 1.54 _cell_measurement.temp 293 _cell_measurement.reflns_used 25 _cell_measurement.theta_min 25 _cell_measurement.theta_max 31 ‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].rd inclusive_groupcell_group 1on cell_measurement:entry:1..a’b’c’d’e’f’g’h’i’j’6 Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data.m nor _cell_measurement_refln.index_h_cell_measurement_refln.index_k_cell_measurement_refln.index_lfroÛ loop_ _cell_measurement_refln.index_h _cell_measurement_refln.index_k _cell_measurement_refln.index_l _cell_measurement_refln.theta -2 4 1 8.67 0 3 2 9.45 3 0 2 9.46 -3 4 1 8.93 -2 1 -2 7.53 10 0 0 23.77 0 10 0 23.78 -5 4 1 11.14 # - - - - data truncated for brevity - - - - u Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished).zer inclusive_groupcell_group C4l’m’n’o’p’q’˜ Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components.noRe _chem_comp.id ë loop_ _chem_comp.id _chem_comp.model_source _chem_comp.name phe '1987 Protin/Prolsq Ideals file' phenylalanine val '1987 Protin/Prolsq Ideals file' alanine # - - - - data truncated for brevity - - - -0‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.P.inclusive_groupchem_comp_groupers’t’u’v’w’x’t Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both.no_chem_comp_angle.comp_id_chem_comp_angle.atom_id_1_chem_comp_angle.atom_id_2_chem_comp_angle.atom_id_3 wå loop_ _chem_comp_angle.comp_id _chem_comp_angle.atom_id_1 _chem_comp_angle.atom_id_2 _chem_comp_angle.atom_id_3 _chem_comp_angle.value_angle _chem_comp_angle.value_dist phe N CA C xxx.xx x.xx phe CA C O xxx.xx x.xx phe CB CA C xxx.xx x.xx phe CB CA N xxx.xx x.xx phe CA CB CG xxx.xx x.xx phe CB CG CD1 xxx.xx x.xx phe CB CG CD2 xxx.xx x.xx phe CD1 CG CD2 xxx.xx x.xx phe CG CD1 CE1 xxx.xx x.xx phe CD1 CE1 CZ xxx.xx x.xx phe CE1 CZ CE2 xxx.xx x.xx phe CZ CE2 CD2 xxx.xx x.xx phe CG CD2 CE2 xxx.xx x.xx val N CA C xxx.xx x.xx val CA C O xxx.xx x.xx val CB CA C xxx.xx x.xx val CB CA N xxx.xx x.xx val CA CB CG1 xxx.xx x.xx val CA CB CG2 xxx.xx x.xx val CG1 CB CG2 xxx.xx x.xx00,‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupchem_comp_group.e123e chem_comp_angle:chem_comp_atom:1chem_comp_angle:chem_comp_atom:2chem_comp_angle:chem_comp_atom:3...d...Vz’{’|’}’~’’€’’‚’ƒ’Š Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories.apnoo _chem_comp_atom.comp_id_chem_comp_atom.atom_id m· loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.substruct_code _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z phe N N main 1.20134 0.84658 0.00000 phe CA C main 0.00000 0.00000 0.00000 phe C C main -1.25029 0.88107 0.00000 phe O O main -2.18525 0.66029 -0.78409 phe CB C side 0.00662 -1.03603 1.11081 phe CG C side 0.03254 -0.49711 2.50951 phe CD1 C side -1.15813 -0.12084 3.13467 phe CE1 C side -1.15720 0.38038 4.42732 phe CZ C side 0.05385 0.51332 5.11032 phe CE2 C side 1.26137 0.11613 4.50975 phe CD2 C side 1.23668 -0.38351 3.20288 val N N main 1.20134 0.84658 0.00000 val CA C main 0.00000 0.00000 0.00000 val C C main -1.25029 0.88107 0.00000 val O O main -2.18525 0.66029 -0.78409 val CB C side 0.05260 -0.99339 1.17429 val CG1 C side -0.13288 -0.31545 2.52668 val CG2 C side -0.94265 -2.12930 0.99811 ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 2inclusive_groupchem_comp_groupam12inchem_comp_atom:atom_type:1chem_comp_atom:chem_comp:2..re.. …’†’‡’ˆ’‰’Š’‹’Œ’’Ž’ Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. no _chem_comp_bond.comp_id_chem_comp_bond.atom_id_1_chem_comp_bond.atom_id_2 < loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order phe N CA sing phe CA C sing phe C O doub phe CB CA sing phe CB CG sing phe CG CD1 arom phe CD1 CE1 arom phe CE1 CZ arom phe CZ CE2 arom phe CE2 CD2 arom phe CD2 CG arom val N CA sing val CA C sing val C O doub val CB CA sing val CB CG1 sing val CB CG2 sing‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.meinclusive_groupchem_comp_groupam12chem_comp_bond:chem_comp_atom:1chem_comp_bond:chem_comp_atom:2.e.. .. _’‘’’’“’”’•’–’—’˜’™’ý Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category. nour_chem_comp_chir.comp_id_chem_comp_chir.idhet² loop_ _chem_comp_chir.comp_id _chem_comp_chir.id _chem_comp_chir.atom_id phe phe1 CA val val1 CA # - - - - data truncated for brevity - - - -n ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.inclusive_groupchem_comp_group12chem_comp_chir:chem_comp:1chem_comp_chir:chem_comp_atom:2..Da..e ›’œ’’ž’Ÿ’ ’¡’¢’£’¤’” Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component.nobe_chem_comp_chir_atom.chir_id_chem_comp_chir_atom.atom_id_chem_comp_chir_atom.comp_idÿ loop_ _chem_comp_chir_atom.comp_id _chem_comp_chir_atom.chir_id _chem_comp_chir_atom.atom_id phe 1 N phe 1 C phe 1 CB val 1 N val 1 C val 1 CB # - - - - data truncated for brevity - - - - ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.7.inclusive_groupchem_comp_group 123 $$chem_comp_chir_atom:chem_comp:1chem_comp_chir_atom:chem_comp_atom:2chem_comp_chir_atom:chem_comp_chir:3t...-...~¦’§’¨’©’ª’«’¬’­’®’¯’€ Data items in the CHEM_COMP_LINK category give details about the links between chemical components.noOM_chem_comp_link.link_idainclusive_groupchem_link_groupts123echem_comp_link:chem_comp:1chem_comp_link:chem_comp:2chem_comp_link:chem_link:3 ...e...O±’²’³’´’µ’¶’·’¸’Þ Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category.eanohe_chem_comp_plane.comp_id_chem_comp_plane.idaO loop_ _chem_comp_plane.comp_id _chem_comp_plane.id phe phe1o‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.m_inclusive_groupchem_comp_group1chem_comp_plane:chem_comp:1 .ems.HEMº’»’¼’½’¾’¿’À’Á’Â’Ã’ˆ Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component.noge_chem_comp_plane_atom.plane_id_chem_comp_plane_atom.atom_id_chem_comp_plane_atom.comp_id loop_ _chem_comp_plane_atom.plane_id _chem_comp_plane_atom.comp_id _chem_comp_plane_atom.atom_id phe1 phe CB phe1 phe CG phe1 phe CD1 phe1 phe CE1 phe1 phe CZ phe1 phe CE2 phe1 phe CD2 _c‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.e inclusive_groupchem_comp_groupB 123  %&chem_comp_plane_atom:chem_comp:1chem_comp_plane_atom:chem_comp_atom:2chem_comp_plane_atom:chem_comp_plane:3x...G...xÅ’Æ’Ç’È’É’Ê’Ë’Ì’Í’Î’  Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category.no _chem_comp_tor.comp_id_chem_comp_tor.idBÌ loop_ _chem_comp_tor.comp_id _chem_comp_tor.id _chem_comp_tor.atom_id_1 _chem_comp_tor.atom_id_2 _chem_comp_tor.atom_id_3 _chem_comp_tor.atom_id_4 phe phe_chi1 N CA CB CG phe phe_chi2 CA CB CG CD1 phe phe_ring1 CB CG CD1 CE1 phe phe_ring2 CB CG CD2 CE2 phe phe_ring3 CG CD1 CE1 CZ phe phe_ring4 CD1 CE1 CZ CE2 phe phe_ring5 CE1 CZ CE2 CD2‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupchem_comp_groupen1234chem_comp_tor:chem_comp_atom:1chem_comp_tor:chem_comp_atom:2chem_comp_tor:chem_comp_atom:3chem_comp_tor:chem_comp_atom:4........ВђҒӒԒՒ֒גْؒL Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.no _chem_comp_tor_value.tor_id_chem_comp_tor_value.comp_id0Ü loop_ _chem_comp_tor_value.tor_id _chem_comp_tor_value.comp_id _chem_comp_tor_value.angle _chem_comp_tor_value.dist phe_chi1 phe -60.0 2.88 phe_chi1 phe 180.0 3.72 phe_chi1 phe 60.0 2.88 phe_chi2 phe 90.0 3.34 phe_chi2 phe -90.0 3.34 phe_ring1 phe 180.0 3.75 phe_ring2 phe 180.0 3.75 phe_ring3 phe 0.0 2.80 phe_ring4 phe 0.0 2.80 phe_ring5 phe 0.0 2.80‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. -inclusive_groupchem_comp_group 1252$#chem_comp_tor_value:chem_comp_atom:1chem_comp_tor_value:chem_comp_tor:2a..e ..31Û’Ü’Ý’Þ’ß’à’á’â’ã’ä’{ Data items in the CHEM_LINK category give details about the links between chemical components.PnoHV _chem_link.idsivinclusive_groupchem_link_groupæ’ç’è’é’Š Data items in the CHEM_LINK_ANGLE category record details about angles in a link between chemical components. cnoco_chem_link_angle.link_id_chem_link_angle.atom_id_1_chem_link_angle.atom_id_2_chem_link_angle.atom_id_3fi  loop_ _chem_link_angle.link_id _chem_link_angle.value_angle _chem_link_angle.value_angle_esd _chem_link_angle.atom_id_1 _chem_link_angle.atom_1_comp_id _chem_link_angle.atom_id_2 _chem_link_angle.atom_2_comp_id _chem_link_angle.atom_id_3 _chem_link_angle.atom_3_comp_id PEPTIDE 111.2 2.8 N 1 CA 1 C 1 PEPTIDE 120.8 1.7 CA 1 C 1 O 1 PEPTIDE 116.2 2.0 CA 1 C 1 N 2 PEPTIDE 123.0 1.6 O 1 C 1 N 2 PEPTIDE 121.7 1.8 C 1 N 2 CA 2 n Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory.inclusive_groupchem_link_group1chem_link_angle:chem_link:1o.omp.m_cë’ì’í’î’ï’ð’ñ’ò’ó’ô’™ Data items in the CHEM_LINK_BOND category record details about bonds in a link between components in the chemical structure.es noca_chem_link_bond.link_id_chem_link_bond.atom_id_1_chem_link_bond.atom_id_2_CO† loop_ _chem_link_bond.link_id _chem_link_bond.value_dist _chem_link_bond.value_dist_esd _chem_link_bond.atom_id_1 _chem_link_bond.atom_1_comp_id _chem_link_bond.atom_id_2 _chem_link_bond.atom_2_comp_id PEPTIDE 1.458 0.019 N 1 CA 1 PEPTIDE 1.525 0.021 CA 1 C 1 PEPTIDE 1.329 0.014 C 1 N 2 PEPTIDE 1.231 0.020 C 1 O 1urn Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory.a inclusive_groupchem_link_group1chem_link_bond:chem_link:1hi._co.tomö’÷’ø’ù’ú’û’ü’ý’þ’ÿ’ Data items in the CHEM_LINK_CHIR category provide details about the chiral centres in a link between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category.nnond_chem_link_chir.link_id_chem_link_chir.id coinclusive_groupchem_link_group1_grchem_link_chir:chem_link:1..hem““““““““± Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components.COMnoeg_chem_link_chir_atom.chir_id_chem_link_chir_atom.atom_idinclusive_groupchem_link_groupk.1$chem_link_chir_atom:chem_link_chir:1.. “ “ “ “““““þ Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category.nenoto_chem_link_plane.link_id_chem_link_plane.idMinclusive_groupchem_link_group1chechem_link_plane:chem_link:1e.._ ““““““““– Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components.nogr_chem_link_plane_atom.plane_id_chem_link_plane_atom.atom_idinclusive_groupchem_link_group1&chem_link_plane_atom:chem_link_plane:1Da.in .COM““““ “!“"“#“2 Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category. noph_chem_link_tor.link_id_chem_link_tor.id inclusive_groupchem_link_group1Exachem_link_tor:chem_link:1and.ry .or %“&“'“(“)“*“+“,“L Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.nogo_chem_link_tor_value.tor_id inclusive_groupchem_link_groupen1sio#chem_link_tor_value:chem_link_tor:1o. va.tar.“/“0“1“2“3“4“5“· Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. no C_chemical.entry_id4 ‰ _chemical.entry_id '9597gaus' _chemical.name_systematic trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0) { Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767].inclusive_groupchemical_groupm_c1hemchemical:entry:1.mp_.m_c7“8“9“:“;“<“=“>“?“@“ Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity.atnos _chemical_conn_atom.numbercoè loop_ _chemical_conn_atom.number _chemical_conn_atom.type_symbol _chemical_conn_atom.display_x _chemical_conn_atom.display_y _chemical_conn_atom.NCA _chemical_conn_atom.NH 1 S .39 .81 1 0 2 S .39 .96 2 0 3 N .14 .88 3 0 4 C .33 .88 3 0 5 C .11 .96 2 2 6 C .03 .96 2 2 7 C .03 .80 2 2 8 C .11 .80 2 2 9 S .54 .81 1 0 10 S .54 .96 2 0 11 N .80 .88 3 0 12 C .60 .88 3 0 13 C .84 .96 2 2 14 C .91 .96 2 2 15 C .91 .80 2 2 16 C .84 .80 2 2Ž Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953].leinclusive_groupchemical_group _c1angchemical_conn_atom:atom_type:1_1. .nk_B“C“D“E“F“G“H“I“J“K“ Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms.no_chemical_conn_bond.atom_1_chemical_conn_bond.atom_2M loop_ _chemical_conn_bond.atom_1 _chemical_conn_bond.atom_2 _chemical_conn_bond.type 4 1 doub 4 3 sing 4 2 sing 5 3 sing 6 5 sing 7 6 sing 8 7 sing 8 3 sing 10 2 sing 12 9 doub 12 11 sing 12 10 sing 13 11 sing 14 13 sing 15 14 sing 16 15 sing 16 11 sing 17 5 sing 18 5 sing 19 6 sing 20 6 sing 21 7 sing 22 7 sing 23 8 sing 24 8 sing 25 13 sing 26 13 sing 27 14 sing 28 14 sing 29 15 sing 30 15 sing 31 16 sing 32 16 singBuiŽ Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953].clinclusive_groupchemical_group12bo''chemical_conn_bond:chemical_conn_atom:1chemical_conn_bond:chemical_conn_atom:2....DaM“N“O“P“Q“R“S“T“U“V“ Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and _chemical_formula.sum. For the data item _chemical_formula.moiety, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see _chemical_formula.moiety). (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for _chemical_formula.moiety formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in _chemical_formula.structural, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum.no_chemical_formula.entry_idË _chemical_formula.entry_id 'TOZ' _chemical_formula.moiety 'C18 H25 N O3' _chemical_formula.sum 'C18 H25 N O3' _chemical_formula.weight 303.40sx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277].inclusive_groupchemical_grouptor1chemical_formula:entry:1..X“Y“Z“[“\“]“^“_“`“a“® Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block.CInote _citation.idW loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details primary yes ; Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution. ; US 'J. Biol. Chem.' 265 . 14209 14219 1990 HBCHA3 0021-9258 071 . . . ; The publication that directly relates to this coordinate set. ; 2 no ; Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1. ; UK 'Nature' 337 . 615 619 1989 NATUAS 0028-0836 006 . . . ; Determination of the structure of the unliganded enzyme. ; 3 no ; Crystallization of the aspartylprotease from human immunodeficiency virus, HIV-1. ; US 'J. Biol. Chem.' 264 . 1919 1921 1989 HBCHA3 0021-9258 071 . . . ; Crystallization of the unliganded enzyme. ; 4 no ; Human immunodeficiency virus protease. Bacterial expression and characterization of the purified aspartic protease. ; US 'J. Biol. Chem.' 264 . 2307 2312 1989 HBCHA3 0021-9258 071 . . . ; Expression and purification of the enzyme. ;o‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupcitation_groupc“d“e“f“g“h“« Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list._noNH_citation_author.citation_id_citation_author.name_citation_author.ordinal . loop_ _citation_author.citation_id _citation_author.ordinal _citation_author.name primary 1 'Fitzgerald, P.M.D.' primary 2 'McKeever, B.M.' primary 3 'Van Middlesworth, J.F.' primary 4 'Springer, J.P.' primary 5 'Heimbach, J.C.' primary 6 'Leu, C.-T.' primary 7 'Herber, W.K.' primary 8 'Dixon, R.A.F.' primary 9 'Darke, P.L.' 2 1 'Navia, M.A.' 2 2 'Fitzgerald, P.M.D.' 2 3 'McKeever, B.M.' 2 4 'Leu, C.-T.' 2 5 'Heimbach, J.C.' 2 6 'Herber, W.K.' 2 7 'Sigal, I.S.' 2 8 'Darke, P.L.' 2 9 'Springer, J.P.' 3 1 'McKeever, B.M.' 3 2 'Navia, M.A.' 3 3 'Fitzgerald, P.M.D.' 3 4 'Springer, J.P.' 3 5 'Leu, C.-T.' 3 6 'Heimbach, J.C.' 3 7 'Herber, W.K.' 3 8 'Sigal, I.S.' 3 9 'Darke, P.L.' 4 1 'Darke, P.L.' 4 2 'Leu, C.-T.' 4 3 'Davis, L.J.' 4 4 'Heimbach, J.C.' 4 5 'Diehl, R.E.' 4 6 'Hill, W.S.' 4 7 'Dixon, R.A.F.' 4 8 'Sigal, I.S.'r ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ifinclusive_groupcitation_groupthe1 thcitation_author:citation:1na. .f tj“k“l“m“n“o“p“q“r“s“¾ Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list. no _citation_editor.citation_id_citation_editor.name sÆ loop_ _citation_editor.citation_id _citation_editor.name 5 'McKeever, B.M.' 5 'Navia, M.A.' 5 'Fitzgerald, P.M.D.' 5 'Springer, J.P.' & Example 1 - hypothetical example. inclusive_groupcitation_group 1 citation_editor:citation:1 2. s.1 u“v“w“x“y“z“{“|“}“~“´ Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead.nol__computing.entry_idn¹ _computing.data_collection 'CAD-4 (Enraf-Nonius, 1989)' _computing.cell_refinement 'CAD-4 (Enraf-Nonius, 1989)' _computing.data_reduction 'CFEO (Solans, 1978)' _computing.structure_solution 'SHELXS86 (Sheldrick, 1990)' _computing.structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing.molecular_graphics 'ORTEPII (Johnson, 1976)' _computing.publication_material 'PARST (Nardelli, 1983)'rmup Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417].inclusive_groupcomputing_grouphe1tiocomputing:entry:1 .hem.ula€““‚“ƒ“„“…“†“‡“ˆ“‰“Ê Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs. mnoni_database.entry_idleinclusive_groupcompliance_groupa1 budatabase:entry:1. th. ‹“Œ““Ž“““‘“’“´ Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created.no _database_2.database_id_database_2.database_codec _database_2.database_id 'PDB' _database_2.database_code '5HVP'h‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. oinclusive_groupdatabase_groupoth”“•“–“—“˜“™“¡ Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. no_database_PDB_caveat.ida± loop_ _database_PDB_caveat.id _database_PDB_caveat.text 1 ; THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS ; 2 ; UNCORRECTABLE AT THIS TIME ;& Example 1 - hypothetical example. inclusive_groupdatabase_grouppdb_group i›“œ““ž“Ÿ“ “— The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.ino __database_PDB_matrix.entry_idn.j inclusive_groupdatabase_grouppdb_groupoo1er database_PDB_matrix:entry:1a.ils.ima¢“£“¤“¥“¦“§“¨“©“  Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. NOTE: These remark records in this category are not uniformly annotated by the PDB and may not be consistent with nomenclature or labeling used in the entry. no 4_database_PDB_remark.idyÛ loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0) ; 4 ; THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE THE CHAIN INDICATORS *A* AND *B*. ; # - - - - data truncated for brevity - - - - ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP..' inclusive_groupdatabase_grouppdb_groupmb«“¬“­“®“¯“°“j Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.y nor _database_PDB_rev.num co loop_ _database_PDB_rev.num _database_PDB_rev.author_name _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.mod_type 1 'Fitzgerald, Paula M.D' 1991-10-15 1990-04-30 'full release' 0‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupdatabase_grouppdb_groupam²“³“´“µ“¶“·“s Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source.no  _database_PDB_rev_record.rev_num_database_PDB_rev_record.type E loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.type _database_PDB_rev_record.details 1 CONECT ; Error fix - incorrect connection between atoms 2312 and 2317 ; 2 MATRIX 'For consistency with 1995-08-04 style-guide' 3 ORIGX 'Based on new data from author'ld & Example 1 - hypothetical example..e inclusive_groupdatabase_grouppdb_groupCA1f-N*database_PDB_rev_record:database_PDB_rev:1'C.af-.989¹“º“»“¼“½“¾“¿“À“Á““ The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file.nohe_database_PDB_tvect.iden inclusive_groupdatabase_grouppdb_groupēœƓǓ Data items in the DIFFRN category record details about the diffraction data and their measurement. noer _diffrn.idncÚ÷ _diffrn.id 'Set1' _diffrn.ambient_temp 293(3) _diffrn.ambient_environment ; Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air ; _diffrn.crystal_support ; 0.7 mm glass capillary, sealed with dental wax ; _diffrn.crystal_treatment ; Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection ; _diffrn.id 'd1' _diffrn.details ; \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan. ; _diffrn.ambient_temp 293t n‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. inclusive_groupdiffrn_group 1PDBdiffrn:exptl_crystal:1e . .ɓʓ˓͓̓ΓϓГѓғŠ Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed.no_diffrn_attenuator.code O _diffrn_attenuator.code 1 _diffrn_attenuator.scale 16.976ax Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_groupwԓՓ֓דؓٓÉ Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation.cavno _diffrn_detector.diffrn_idN œ _diffrn_detector.diffrn_id 'd1' _diffrn_detector.detector 'multiwire' _diffrn_detector.type 'Siemens'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ac inclusive_groupdiffrn_groupi1es diffrn_detector:diffrn:1. .ankۓܓݓޓߓà“á“â“ã“ä“ Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured._noro_diffrn_measurement.diffrn_idmatÁ _diffrn_measurement.diffrn_id 'd1' _diffrn_measurement.device '3-circle camera' _diffrn_measurement.device_type 'Supper model x' _diffrn_measurement.device_details 'none' _diffrn_measurement.method 'omega scan' _diffrn_measurement.details ; 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees ; _diffrn_measurement.diffrn_id 's1' _diffrn_measurement.device_type 'Philips PW1100/20 diffractometer' _diffrn_measurement.method \q/2\qas‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].  inclusive_groupdiffrn_group1_PDdiffrn_measurement:diffrn:1_.PDB.d æ“ç“è“é“ê“ë“ì“í“î“ Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data.no.G_diffrn_orient_matrix.diffrn_id „ _diffrn_orient_matrix.diffrn_id set1 _diffrn_orient_matrix.type ; reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles ; _diffrn_orient_matrix.UB[1][1] -0.071479 _diffrn_orient_matrix.UB[1][2] 0.020208 _diffrn_orient_matrix.UB[1][3] 0.039076 _diffrn_orient_matrix.UB[2][1] 0.035372 _diffrn_orient_matrix.UB[2][2] 0.056209 _diffrn_orient_matrix.UB[2][3] 0.078324 _diffrn_orient_matrix.UB[3][1] -0.007470 _diffrn_orient_matrix.UB[3][2] 0.067854 _diffrn_orient_matrix.UB[3][3] -0.017832d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_groupE1 diffrn_orient_matrix:diffrn:1 ..0).AGGñ“ò“ó“ô“õ“ö“÷“ø“ù“ú“Ú Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities.nole_diffrn_orient_refln.diffrn_id_diffrn_orient_refln.index_h_diffrn_orient_refln.index_k_diffrn_orient_refln.index_lØ _diffrn_orient_refln.diffrn_id myset1 _diffrn_orient_refln.index_h 2 _diffrn_orient_refln.index_k 0 _diffrn_orient_refln.index_l 2 _diffrn_orient_refln.angle_chi -28.45 _diffrn_orient_refln.angle_kappa -11.32 _diffrn_orient_refln.angle_omega 5.33 _diffrn_orient_refln.angle_phi 101.78 _diffrn_orient_refln.angle_psi 0.00 _diffrn_orient_refln.angle_theta 10.66 # ... data abbreviated ...d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_groupd1DB_diffrn_orient_refln:diffrn:1.s .aseü“ý“þ“ÿ“””””””U Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. REVnote_diffrn_radiation.diffrn_ida‹ _diffrn_radiation.diffrn_id 'set1' _diffrn_radiation.collimation '0.3 mm double pinhole' _diffrn_radiation.monochromator 'graphite' _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.wavelength_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.type 'Cu K\a' _diffrn_radiation.monochromator 'graphite'.‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].n  inclusive_groupdiffrn_groupa12he.diffrn_radiation:diffrn:1diffrn_radiation:diffrn_radiation_wavelength:2N..se..d:”” ” ” ” ” ””””9 Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam.rmanohe_diffrn_radiation_wavelength.id ° _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 1.54 _diffrn_radiation_wavelength.wt 1.0‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupdiffrn_groupu””””””" Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by _diffrn_refln.diffrn_id. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by _diffrn_reflns.diffrn_id.(1noan_diffrn_refln.diffrn_id_diffrn_refln.idd€ _diffrn_refln.diffrn_id set1 _diffrn_refln.id 1102 _diffrn_refln.wavelength_id Cu1fixed _diffrn_refln.angle_chi 32.21 _diffrn_refln.angle_kappa 20.12 _diffrn_refln.angle_omega 11.54 _diffrn_refln.angle_phi 176.02 _diffrn_refln.angle_psi 0.00 _diffrn_refln.angle_theta 23.08 _diffrn_refln.attenuator_code 'Ni.005' _diffrn_refln.counts_bg_1 22 _diffrn_refln.counts_bg_2 25 _diffrn_refln.counts_net 3450 _diffrn_refln.counts_peak 321 _diffrn_refln.counts_total 3499 _diffrn_refln.detect_slit_horiz 0.04 _diffrn_refln.detect_slit_vert 0.02 _diffrn_refln.elapsed_time 1.00 _diffrn_refln.index_h 4 _diffrn_refln.index_k 0 _diffrn_refln.index_l 2 _diffrn_refln.intensity_net 202.56 _diffrn_refln.intensity_sigma 2.18 _diffrn_refln.scale_group_code A24 _diffrn_refln.scan_mode om _diffrn_refln.scan_mode_backgd mo _diffrn_refln.scan_rate 1.2 _diffrn_refln.scan_time_backgd 900.00 _diffrn_refln.scan_width 1.0 _diffrn_refln.sint_over_lambda 0.25426 _diffrn_refln.standard_code 1 _diffrn_refln.wavelength 1.54184‰ Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102.tur inclusive_groupdiffrn_group12345_gr *!$diffrn_refln:diffrn:1diffrn_refln:diffrn_attenuator:2diffrn_refln:diffrn_radiation_wavelength:3diffrn_refln:diffrn_scale_group:4diffrn_refln:diffrn_standard_refln:5..... .....ed ””””””” ”!”"”¼ Data items in the DIFFRN_REFLNS category record details about the set of intensities measured in the diffraction experiment. The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in a diffraction data set.nos _diffrn_reflns.diffrn_id inclusive_groupdiffrn_group 1angdiffrn_reflns:diffrn:1fr.men.id $”%”&”'”(”)”*”+”² Data items in the DIFFRN_REFLNS_CLASS category record details about the classes of reflections measured in the diffraction experiment. no _diffrn_reflns_class.codetry} loop_ _diffrn_reflns_class.number _diffrn_reflns_class.d_res_high _diffrn_reflns_class.d_res_low _diffrn_reflns_class.av_R_eq _diffrn_reflns_class.code _diffrn_reflns_class.description 1580 0.551 6.136 0.015 'Main' 'm=0; main reflections' 1045 0.551 6.136 0.010 'Sat1' 'm=1; first-order satellites' ¡ Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~. Each reflection class is defined by the number m=sum|m~i~|, where the m~i~ are the integer coefficients that, in addition to h,k,l, index the corresponding diffraction vector in the basis defined for the reciprocal lattice.ori inclusive_groupdiffrn_groupd-”.”/”0”1”2”j Data items in the DIFFRN_SCALE_GROUP category record details of the scaling factors applied to place all intensities in the reflection lists on a common scale. Scaling groups might, for example, correspond to each film in a multi-film data set or each crystal in a multi-crystal data set.C5no4._diffrn_scale_group.codeR _diffrn_scale_group.code A24 _diffrn_scale_group.I_net 1.021d Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. inclusive_groupdiffrn_group 4”5”6”7”8”9”“ Data items in the DIFFRN_SOURCE category record details of the source of radiation used in the diffraction experiment.inofr_diffrn_source.diffrn_id _diffrn_source.diffrn_id 's1' _diffrn_source.source 'rotating anode' _diffrn_source.type 'Rigaku RU-200' _diffrn_source.power 50 _diffrn_source.current 180 _diffrn_source.size '8mm x 0.4 mm broad-focus' ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.if inclusive_groupdiffrn_group 1ta diffrn_source:diffrn:1xa.bas.-4 ;”<”=”>”?”@”A”B”C”D”g Data items in the DIFFRN_STANDARD_REFLN category record details about the reflections treated as standards during the measurement of a set of diffraction intensities. Note that these are the individual standard reflections, not the results of the analysis of the standard reflections.onoza _diffrn_standard_refln.diffrn_id_diffrn_standard_refln.codeañ loop_ _diffrn_standard_refln.diffrn_id _diffrn_standard_refln.code _diffrn_standard_refln.index_h _diffrn_standard_refln.index_k _diffrn_standard_refln.index_l s1 1 3 2 4 s1 1 1 9 1 s1 1 3 0 10holx Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_groupi1ngtdiffrn_standard_refln:diffrn:1 .'Cu. _dF”G”H”I”J”K”L”M”N”O”‚ Data items in the DIFFRN_STANDARDS category record details about the set of standard reflections used to monitor intensity stability during the measurement of diffraction intensities. Note that these records describe properties common to the set of standard reflections, not the standard reflections themselves.no_diffrn_standards.diffrn_id­ _diffrn_standards.diffrn_id 's1' _diffrn_standards.number 3 _diffrn_standards.interval_time 120 _diffrn_standards.decay_% 0urex Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupdiffrn_group 1diffrn_standards:diffrn:1_wa.id . Q”R”S”T”U”V”W”X”Y”Z”p Data items in the EM_2D_CRYSTAL_GROW category record details of growth conditions for 2d crystal samples.nole_em_2d_crystal_grow.idnd _em_2d_crystal_grow.id 1 _em_2d_crystal_grow.method . _em_2d_crystal_grow.apparatus . _em_2d_crystal_grow.atmosphere 'room air' _em_2d_crystal_grow.pH 5.2 _em_2d_crystal_grow.temp 18 _em_2d_crystal_grow.time . _em_2d_crystal_grow.buffer_id 2 _em_2d_crystal_grow.details 'on grid' _em_2d_crystal_grow.number_2d_crystals 129 _em_2d_crystal_grow.mean_2d_crystal_size . _em_2d_crystal_grow.citation_id 2. ~ Example 1 - based on PDB entry 1AT9 and laboratory records for the structure corresponding to PDB entry 1DYLrtinclusive_groupem_groupa12ieem_2d_crystal_grow:citation:1em_2d_crystal_grow:em_buffer:2i.._r..\”]”^”_”`”a”b”c”d”e”» Data items in the EM_2D_PROJECTION_SELECTION category record details of images from scanned micrographs and the number of particles selected from a scanned set of micrographs.ano11$_em_2d_projection_selection.entry_idP _em_2d_projection_selection.entry_id 1 _em_2d_projection_selection.num_particles 5267 _em_2d_projection_selection.software_name 1 _em_2d_projection_selection.method 'INTERACTIVE' _em_2d_projection_selection.details . _em_2d_projection_selection.citation_id 1~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_group 12 %"em_2d_projection_selection:citation:1em_2d_projection_selection:entry:2 ...i.. g”h”i”j”k”l”m”n”o”p”¡ Data items in the 3D_FITTING category record details of the method of fitting atomic coordinates from a PDB file into a 3d-em volume map file _dino.s_em_3d_fitting.id_em_3d_fitting.entry_id _em_3d_fitting.id 1 _em_3d_fitting.entry_id 1DYL _em_3d_fitting.method AUTOMATIC _em_3d_fitting.target_criteria R-FACTOR _em_3d_fitting.software_name 1 _em_3d_fitting.overall_b_value . _em_3d_fitting.ref_space REAL _em_3d_fitting.ref_protocol 'RIGID BODY REFINEMENT' _em_3d_fitting.details ; THE CRYSTAL STRUCTURE OF THE CAPSID PROTEIN FROM CHOI ET AL (1997) PROTEINS 3 27:345-359 (SUBUNIT A OF PDB FILE 1VCQ) WAS PLACED INTO THE CRYO-EM DENSITY MAP. THE CAPSID PROTEIN WAS FIRST MANUALLY POSITIONED INTO THE CRYO-EM DENSITY CORRESPONDING TO POSITIONS OF THE FOUR INDEPENDENT MONOMER DENSITIES BETWEEN THE INNER LEAFLET OF THE BILAYER AND THE RNA. THESE POSITIONS WERE THEN REFINED BY RIGID BODY REFINEMENT IN REAL SPACE WITH THE PROGRAM EMFIT (CHENG ET AL. 1995, CELL 80, 621-630). THE QUALITY OF THE FIT CAN BE SEEN FROM THE MAP DENSITY WITHIN THE PROTEIN. ALL 4563 ATOMS ARE IN DENSITY OF AT LEAST 4 SIGMA (96.73) ABOVE THE AVERAGE (512.04), 1167 ATOMS ARE IN DENSITY BETWEEN 4 AND 5 SIGMA, 3174 ATOMS ARE IN DENSITY BETWEEN 5 AND 6 SIGMA, AND 222 ATOMS ARE IN DENSTY OF 6 SIGMA OR ABOVE. THE VARIATION IN DENSITY OVER THE FITTED PROTEIN CAN BE VISUALIZED WITH THE PSEUDO TEMPERATURE FACTOR. THE DENSITY VALUE AT EACH ATOM IS GIVEN IN THE 8TH COLUM (USUALLY THE OCCUPANCY) AS THE NUMBER OF STANDARD DEVIATION ABOVE BACKGROUND. COLUMN NINE (USUALLY THE TEMPERATURE FACTOR) CONTAINS THE VALUE OF THE RELATIVE DENSITY WITHIN THE FITTED PROTEIN SCALED LINEARLY SO THAT THE MINIMUM DENSITY IS 100.0 AND THE MAXIMUM DENSITY IS 1.0. THE ATOMS THAT LIE IN THE LOWER DENSITY REGIONS WILL HAVE THE HIGHEST PSEUDO TEMPERATURE FACTORS. ;m~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLdiem_groupinclusive_groupe1 em_3d_fitting:entry:1ice..sivr”s”t”u”v”w”x”y”z”{” Data items in the 3D_FITTING_LIST category lists the methods of fitting atomic coordinates from a PDB file into a 3d-em volume map file noin!_em_3d_fitting_list.id_em_3d_fitting_list.3d_fitting_id É _em_3d_fitting_list.id 1 _em_3d_fitting_list.3d_fitting_id l _em_3d_fitting_list.pdb_entry_id 1VCQ _em_3d_fitting_list.pdb_chain_id .~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLetinclusive_groupem_group 14N)"em_3d_fitting_list:em_3d_fitting:1gr.”.”}”~””€””‚”ƒ”„”…”†”{ Data items in the EM_3D_RECONSTRUCTION category record details of the 3D reconstruction procedure from 2D projections.eno_em_3d_reconstruction.entry_id_em_3d_reconstruction.idff _em_3d_reconstruction.entry_id 1DYL _em_3d_reconstruction.id 1 _em_3d_reconstruction.method 'CROSS-COMMON LINES' _em_3d_reconstruction.citation_id 1 _em_3d_reconstruction.details . _em_3d_reconstruction.resolution 9 _em_3d_reconstruction.resolution_method . _em_3d_reconstruction.ctf_correction_method . _em_3d_reconstruction.nominal_pixel_size 2.64 _em_3d_reconstruction.actual_pixel_size 2.52} Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLfleinclusive_groupem_groupt12 em_3d_reconstruction:citation:1em_3d_reconstruction:entry:2 .. t..stˆ”‰”Š”‹”Œ””Ž”””‘”• Data items in the EM_ASSEMBLY category record details about the type of complex assembly that describes the nature of the sample studied.rd_norn_em_assembly.id_em_assembly.entry_id _em_assembly.id 1 _em_assembly.entry_id 1DYL _em_assembly.name virus _em_assembly.aggregation_state PARTICLE _em_assembly.composition virus _em_assembly.num_components 1 _em_assembly.mol_wt_exp . _em_assembly.mol_wt_theo . _em_assembly.mol_wt_method . _em_assembly.details .} Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_groupe1 usem_assembly:entry:1 . s.dur“”””•”–”—”˜”™”š”›”œ”N Data items in the BUFFER category record details of the sample buffer. annoct _em_buffer.idd rinclusive_groupem_groupž”Ÿ” ”¡”# Constituents of buffer in sample tnomb_em_buffer_components.buffer_id_em_buffer_components.idfKloop_ _em_buffer_components.buffer_id _em_buffer_components.id _em_buffer_components.name _em_buffer_components.volume _em_buffer_components.conc _em_buffer_components.details 1 1 'NaCl' '0.200 ' '4 ' . 1 2 'Acetic Acid' '0.047 ' '100' . 1 3 'water' '0.700 ' 'neat' . Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLinclusive_groupem_groupm1al_ em_buffer_components:em_buffer:1.od .. £”¤”¥”¦”§”¨”©”ª”«”¬”V Data items in the EM_DETECTOR category record details of the image detector type.mpno _em_detector.entry_id_em_detector.id _em_detector.entry_id 1DYL _em_detector.id 1 _em_detector.details . _em_detector.type 'KODAK SO163 FILM' _em_detector.detective_quantum_efficiency .la~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLieinclusive_groupem_groupt1d_cem_detector:entry:1.._r.®”¯”°”±”²”³”´”µ”¶”·”ž Data items in the EM_ELECTRON_DIFFRACTION category record details about the electron diffraction data from the electron crystallography experiment.ronod !_em_electron_diffraction.id_em_electron_diffraction.entry_id _em_electron_diffraction.entry_id 1TUB _em_electron_diffraction.id 1 _em_electron_diffraction.num_structure_factors 12000 _em_electron_diffraction.num_diff_patterns . _em_electron_diffraction.details .~ Example 1 - based on PDB entry 1TUB and laboratory records for the structure corresponding to PDB entry 1TUB inclusive_groupem_groupg1ntrem_electron_diffraction:entry:1r..¹”º”»”¼”½”¾”¿”À”Á””œ data items in the em_electron_diffraction_pattern category record details about the pattern information from the electron diffraction experiment.node#)_em_electron_diffraction_pattern.id_em_electron_diffraction_pattern.entry_idD _em_electron_diffraction_pattern.entry_id 1TUB _em_electron_diffraction_pattern.id 1 _em_electron_diffraction_pattern.num_patterns_by_tilt_angle 1 _em_electron_diffraction_pattern.num_images_by_tilt_angle 4 _em_electron_diffraction_pattern.tilt_angle .~ example 1 - based on pdb entry 1tub and laboratory records for the structure corresponding to pdb entry 1tub 'inclusive_groupem_groupt1ils'em_electron_diffraction_pattern:entry:1O.SID. ĔŔƔǔȔɔʔ˔͔̔˜ data items in the em_electron_diffraction_phase category record details about the phase information from the electron diffraction experiment.no !'_em_electron_diffraction_phase.id_em_electron_diffraction_phase.entry_idØ _em_electron_diffraction_phase.entry_id 1TUB _em_electron_diffraction_phase.id 1 _em_electron_diffraction_phase.d_res_high 4.0 _em_electron_diffraction_phase.residual . _em_electron_diffraction_phase.highest_resolution_shell_error . _em_electron_diffraction_phase.overall_error . _em_electron_diffraction_phase.rejection_criteria_error .~ example 1 - based on pdb entry 1tub and laboratory records for the structure corresponding to pdb entry 1tubE inclusive_groupem_groupV1IN %em_electron_diffraction_phase:entry:1TEI.VIS.ITHϔДєҔӔԔՔ֔הؔo Data items in the EM_ENTITY_ASSEMBLY category record details about each component of the complex.AnoAT_em_entity_assembly.id_em_entity_assembly.assembly_idPER† _em_entity_assembly.id 1 _em_entity_assembly.assembly_id 1 _em_entity_assembly.type VIRUSMI{ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_groupM1FAC em_entity_assembly:em_assembly:1.. 1 ڔ۔ܔݔޔߔà”á”â”ã”y Data items in the EM_ENTITY_ASSEMBLY_LIST category record details of the structural elements in each component.ry:no+"_em_entity_assembly_list.entity_assembly_id_em_entity_assembly_list.id_em_entity_assembly_list.entity_idï loop_ _em_entity_assembly_list.entity_assembly_id _em_entity_assembly_list.id _em_entity_assembly_list.entity_id _em_entity_assembly_list.oligomeric_details _em_entity_assembly_list.number_of_copies 1 1 1 'DIMER' 2  Example 1 - microtubule inclusive_groupem_groupd1d  em_entity_assembly_list:entity:1.id . 唿”ç”è”é”ê”ë”ì”í”î” Data items in the EM_EULER_ANGLE_DISTRIBUTION category record details of assignment of Euler angles for projection sets of particles._linoit%_em_euler_angle_distribution.id_em_euler_angle_distribution.entry_id– _em_euler_angle_distribution.entry_id 1DYL _em_euler_angle_distribution.id 1 _em_euler_angle_distribution.details . _em_euler_angle_distribution.alpha . _em_euler_angle_distribution.beta . _em_euler_angle_distribution.gamma .3d} Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_groups1eth#em_euler_angle_distribution:entry:1r.tho._emð”ñ”ò”ó”ô”õ”ö”÷”ø”ù”g Data items in the EM_EXPERIMENT category provide high-level classification of the EM experiment. no _em_experiment.entry_idd® _em_experiment.entry_id 1EG0 _em_experiment.reconstruction_method "SINGLE PARTICLE" _em_experiment.specimen_type "VITREOUS ICE (CRYO EM)"& Example 1 - based on PDB entry 1EG0 inclusive_groupem_groupe1BLYem_experiment:entry:1abo.pe .x aû”ü”ý”þ”ÿ”•••••‘ Data items in the EM_ICOS_VIRUS_SHELLS category record details of the viral shell number, diameter of each shell and triangulation number._emnona%_em_icos_virus_shells.virus_entity_id_em_icos_virus_shells.idem_® loop_ _em_icos_virus_shells.virus_entity_id _em_icos_virus_shells.id _em_icos_virus_shells.shell_diameter _em_icos_virus_shells.triangulation_num 1 1 400 4 z Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_groupe1 &em_icos_virus_shells:em_virus_entity:1us.m_a.ntr••• • • • • •••Ÿ Data items in the EM_IMAGE_SCANS category record details of the image scanning device (microdensitometer) and parameters for digitization of the image.lnope_em_image_scans.entry_id_em_image_scans.idÑ _em_image_scans.entry_id 1DYL _em_image_scans.id 2 _em_image_scans.number_digital_images 48 _em_image_scans.details . _em_image_scans.scanner_model . _em_image_scans.sampling_size . _em_image_scans.od_range . _em_image_scans.quant_bit_size . _em_image_scans.citation_id 1 .~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLLinclusive_groupem_groupm12em_image_scans:citation:1em_image_scans:entry:2 ....••••••••••† Data items in the EM_IMAGING category record details about the parameters used in imaging the sample in the electron microscope.teno_i_em_imaging.entry_id_em_imaging.idd ² _em_imaging.entry_id 1DYL _em_imaging.id 1 _em_imaging.sample_support_id 1 _em_imaging.microscope_model 'FEI/PHILIPS CM200 FEG' _em_imaging.specimen_holder_type 'cryotransfer' _em_imaging.specimen_holder_model 'gatan 626-0300' _em_imaging.details . _em_imaging.date 1998-15-06 _em_imaging.accelerating_voltage 200 _em_imaging.illumination_mode 'bright field' _em_imaging.mode 'low dose' _em_imaging.nominal_cs 2.0 _em_imaging.nominal_defocus_min 975 _em_imaging.nominal_defocus_max 7600 _em_imaging.tilt_angle_min 0 _em_imaging.tilt_angle_max 0 _em_imaging.nominal_magnification 50000 _em_imaging.calibrated_magnification . _em_imaging.electron_source 'FEG' _em_imaging.electron_dose . _em_imaging.energy_filter . _em_imaging.energy_window . _em_imaging.citation_id 1 _em_imaging.temperature 95 _em_imaging.detector_distance . _em_imaging.recording_temperature_minimum . _em_imaging.recording_temperature_maximum .~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLinclusive_groupem_groupf12345 reem_imaging:citation:1em_imaging:em_detector:2em_imaging:em_image_scans:3em_imaging:em_sample_support:4em_imaging:entry:5.....att.....lec•••• •!•"•#•$•%•ƒ Data items in the EM_SAMPLE_PREPARATION category record details of sample conditions prior to loading onto grid support._non__em_sample_preparation.id_em_sample_preparation.entry_id€ _em_sample_preparation.entry_id 1DYL _em_sample_preparation.id 1 _em_sample_preparation.ph 7.6 _em_sample_preparation.buffer_id 1 _em_sample_preparation.sample_concentration 5 _em_sample_preparation.2d_crystal_grow_id . _em_sample_preparation.support_id 1~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLinclusive_groupem_groupi123a!)em_sample_preparation:em_buffer:1em_sample_preparation:em_sample_support:2em_sample_preparation:entry:3a... ... '•(•)•*•+•,•-•.•/•0•± Data items in the EM_SAMPLE_SUPPORT category record details of the electron microscope grid type, grid support film and pretreatment of whole before sample is appliedll_no _em_sample_support.iddif˜ _em_sample_support.id 1 _em_sample_support.film_material 'HOLEY CARBON' _em_sample_support.method . _em_sample_support.grid_material COPPER _em_sample_support.grid_mesh_size 400 _em_sample_support.grid_type MESH _em_sample_support.pretreatment 'GLOW DISCHARGE' _em_sample_support.details . _em_sample_support.citation_id 2~ Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLasinclusive_groupem_groupe1 em_sample_support:citation:1._id.1 2•3•4•5•6•7•8•9•:•;•‚ Data items in the EM_SINGLE_PARTICLE_ENTITY category provide the details of the symmetry for a single particle entity type.ivnogr#_em_single_particle_entity.entry_ideei _em_single_particle_entity.entry_id 1EG0 _em_single_particle_entity.symmetry_type "ASYMMETRIC" _em_single_particle_entity.entry_id 2ZLE _em_single_particle_entity.symmetry_type "MIXED SYMMETRY"po&% Example 1 - based on PDB entry 1EG0 Example 2 - based on PDB entry 2ZLEtinclusive_groupem_groupl1tit!em_single_particle_entity:entry:1mbl.tit.y_i=•>•?•@•A•B•C•D•E•F•Z Data items in the EM_VIRUS_ENTITY category record details of the icosahedral virus.pino 1#_em_virus_entity.id_em_virus_entity.entity_assembly_idiv€ loop_ _em_virus_entity.id _em_virus_entity.virus_host_category _em_virus_entity.virus_host_species _em_virus_entity.virus_type _em_virus_entity.virus_isolate _em_virus_entity.ictvdb_id _em_virus_entity.entity_assembly_id _em_virus_entity.enveloped _em_virus_entity.empty 1 'VERTERBRATES' 'HOMO SAPIENS' 'VIRUS' 'STRAIN' '00.073.0.01.023' 1 'YES' 'NO'z Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYL inclusive_groupem_groupe1tio$em_virus_entity:em_entity_assembly:1.le_.ionH•I•J•K•L•M•N•O•P•Q•Á Data items in the EM_VITRIFICATION category record details about the method and cryogen used in rapid freezing of the sample on the grid prior to its insertion in the electron microscope noco_em_vitrification.id_em_vitrification.entry_idpe' _em_vitrification.entry_id 1DYL _em_vitrification.id 1 _em_vitrification.sample_preparation_id 1 _em_vitrification.cryogen_name "ETHANE" _em_vitrification.humidity 90 _em_vitrification.temp 95 _em_vitrification.instrument . _em_vitrification.method "PLUNGE VITRIFICATION" _em_vitrification.time_resolved_state . _em_vitrification.citation_id 1 _em_vitrification.details ; SAMPLES WERE PREPARED AS THIN LAYERS OF VITREOUS ICE AND MAINTAINED AT NEAR LIQUID NITROGEN TEMPERATURE IN THE ELECTRON MICROSCOPE WITH A GATAN 626-0300 CRYOTRANSFER HOLDER. ;f} Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLinclusive_groupem_groupr123_(em_vitrification:citation:1em_vitrification:em_sample_preparation:2em_vitrification:entry:3 ......oS•T•U•V•W•X•Y•Z•[•\•½ Data items in the ENTITY category record details (such as chemical composition, name and source) about the molecular entities that are present in the crystallographic structure. Items in the various ENTITY subcategories provide a full chemical description of these molecular entities. Entities are of three types: polymer, non-polymer and water. Note that the water category includes only water; ordered solvent such as sulfate ion or acetone would be described as individual non-polymer entities. The ENTITY category is specific to macromolecular CIF applications and replaces the function of the CHEMICAL category in the CIF core. It is important to remember that the ENTITY data are not the result of the crystallographic experiment; those results are represented by the ATOM_SITE data items. ENTITY data items describe the chemistry of the molecules under investigation and can most usefully be thought of as the ideal groups to which the structure is restrained or constrained during refinement. It is also important to remember that entities do not correspond directly to the enumeration of the contents of the asymmetric unit. Entities are described only once, even in those structures that contain multiple observations of an entity. The STRUCT_ASYM data items, which reference the entity list, describe and label the contents of the asymmetric unit.em_noec _entity.id 'c loop_ _entity.id _entity.type _entity.formula_weight _entity.details 1 polymer 10916 ; The enzymatically competent form of HIV protease is a dimer. This entity corresponds to one monomer of an active dimer. ; 2 non-polymer '762' . 3 water 18 . _‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. _ inclusive_groupentity_group 1ingentity:entity:1 ._em.ele^•_•`•a•b•c•d•e•f•g•b Data items in the ENTITY_KEYWORDS category specify keywords relevant to the molecular entities. Note that this list of keywords is separate from the list that is used for the STRUCT_BIOL data items and is intended to provide only the information that one would know about the molecular entity *if one did not know its structure*. Hence polypeptides are simply polypeptides, not cytokines or beta-alpha-barrels, and polyribonucleic acids are simply poly-RNA, not transfer- RNA.no_entity_keywords.entity_id..z loop_ _entity_keywords.entity_id _entity_keywords.text 2 'natural product, inhibitor, reduced peptide'co‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.at inclusive_groupentity_groupa1tryentity_keywords:entity:1.rep.d i•j•k•l•m•n•o•p•q•r•r Data items in the ENTITY_LINK category give details about the links between entities. no_s_entity_link.link_idinclusive_groupchem_link_groupn.12345entity_link:chem_link:1entity_link:entity:2entity_link:entity:3entity_link:entity_poly_seq:4entity_link:entity_poly_seq:5ncl..........mplt•u•v•w•x•y•z•{•c Data items in the ENTITY_NAME_COM category record the common name or names associated with the entity. In some cases, the entity name may not be the same as the name of the biological structure. For example, haemoglobin alpha chain would be the entity common name, not haemoglobin.ino_entity_name_com.entity_id ß loop_ _entity_name_com.entity_id _entity_name_com.name 1 'HIV-1 protease monomer' 1 'HIV-1 PR monomer' 2 'acetyl-pepstatin' 2 'acetyl-Ile-Val-Asp-Statine-Ala-Ile-Statine' 3 'water'E‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 2 inclusive_groupentity_groupy1 laentity_name_com:entity:1.str.rre}•~••€••‚•ƒ•„•…•†•N Data items in the ENTITY_NAME_SYS category record the systematic name or names associated with the entity and the system that was used to construct the systematic name. In some cases, the entity name may not be the same as the name of the biological structure.nong_entity_name_sys.entity_id ˜ loop_ _entity_name_sys.entity_id _entity_name_sys.name 1 'EC 3.4.23.16' 2 'acetyl-Ile-Val-Asp-Sta-Ala-Ile-Sta' 3 water‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupentity_groupl1titentity_name_sys:entity:1..ˆ•‰•Š•‹•Œ••Ž•••‘•Õ Data items in the ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features._vino.v_entity_poly.entity_id_eÛ loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_chirality _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.type_details 1 polypeptide(L) no no no .'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.on inclusive_groupentity_groupl1upeentity_poly:entity:1.ent.tit“•”•••–•—•˜•™•š•›•œ•• Data items in the ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. Allowance is made for the possibility of microheterogeneity in a sample by allowing a given sequence number to be correlated with more than one monomer ID. The corresponding ATOM_SITE entries should reflect this heterogeneity.1 nofi_entity_poly_seq.entity_id_entity_poly_seq.num_entity_poly_seq.mon_id _eÏ loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEU 1 6 TRP 1 7 GLN 1 8 ARG 1 9 PRO 1 10 LEU 1 11 VAL 1 12 THR 1 13 ILE 1 14 LYS 1 15 ILE 1 16 GLY 1 17 GLY 1 18 GLN 1 19 LEU 1 20 LYS 1 21 GLU 1 22 ALA 1 23 LEU 1 24 LEU 1 25 ASP # - - - - data truncated for brevity - - - - ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.;f inclusive_groupentity_group 12atentity_poly_seq:chem_comp:1entity_poly_seq:entity_poly:2....ivž•Ÿ• •¡•¢•£•¤•¥•¦•§•ì Data items in the ENTITY_SRC_GEN category record details of the source from which the entity was obtained in cases where the source was genetically manipulated. The following are treated separately: items pertaining to the tissue from which the gene was obtained, items pertaining to the host organism for gene expression and items pertaining to the actual producing organism (plasmid).no d_entity_src_gen.entity_iditi¤ loop_ _entity_src_gen.entity_id _entity_src_gen.gene_src_common_name _entity_src_gen.gene_src_genus _entity_src_gen.gene_src_species _entity_src_gen.gene_src_strain _entity_src_gen.host_org_common_name _entity_src_gen.host_org_genus _entity_src_gen.host_org_species _entity_src_gen.plasmid_name 1 'HIV-1' '?' '?' 'NY-5' 'bacteria' 'Escherichia' 'coli' 'pB322'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. c inclusive_groupentity_groupl12 entity_src_gen:entity:1entity_src_gen:pdbx_construct:2 ..sc..st©•ª•«•¬•­•®•¯•°•±•²•Ü Data items in the ENTITY_SRC_NAT category record details of the source from which the entity was obtained in cases where the entity was isolated directly from a natural tissue.notl_entity_src_nat.entity_idnts– loop_ _entity_src_nat.entity_id _entity_src_nat.common_name _entity_src_nat.genus _entity_src_nat.species _entity_src_nat.details 2 'bacteria' 'Actinomycetes' '?' ; Acetyl-pepstatin was isolated by Dr. K. Oda, Osaka Prefecture University, and provided to us by Dr. Ben Dunn, University of Florida, and Dr. J. Kay, University of Wales. ;_w‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. i inclusive_groupentity_group 1ondentity_src_nat:entity:1i.; .-po´•µ•¶•·•¸•¹•º•»•¼•½•! There is only one item in the ENTRY category, _entry.id. This data item gives a name to this entry and is indirectly a key to the categories (such as CELL, GEOM, EXPTL) that describe information pertinent to the entire data block. no i _entry.idY_K21 _entry.id '5HVP' _entry.id 'TOZ' ‚x Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].re inclusive_groupentry_group ¿•À•Á••Õĕ  Data items in the ENTRY_LINK category record the relationships between the current data block identified by _entry.id and other data blocks within the current file which may be referenced in the current data block.no o_entry_link.id_entry_link.entry_ide  loop_ _entry_link.id _entry_link.entry_id _entry_link.details KSE_COM KSE_TEXT 'experimental data common to ref./mod. structures' KSE_REF KSE_TEXT 'reference structure' KSE_MOD KSE_TEXT 'modulated structure'e y Example 1 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. inclusive_groupentry_group1entry_link:entry:1..nk:ƕǕȕɕʕ˕͕̕ΕϕÛ Data items in the EXPTL category record details about the experimental work prior to the intensity measurements and details about the absorption-correction technique employed._nory _exptl.entry_id_exptl.method  _exptl.entry_id datablock1 _exptl.absorpt_coefficient_mu 1.22 _exptl.absorpt_correction_T_max 0.896 _exptl.absorpt_correction_T_min 0.802 _exptl.absorpt_correction_type integration _exptl.absorpt_process_details ; Gaussian grid method from SHELX76 Sheldrick, G. M., "SHELX-76: structure determination and refinement program", Cambridge University, UK, 1976 ; _exptl.crystals_number 1 _exptl.details ; Enraf-Nonius LT2 liquid nitrogen variable-temperature device used ; _exptl.method 'single-crystal x-ray diffraction' _exptl.method_details ; graphite monochromatized Cu K(alpha) fixed tube and Enraf-Nonius CAD4 diffractometer used ;D Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. inclusive_groupexptl_groupS 1rec exptl:entry:1 . na.es ѕҕӕԕՕ֕וٕؕڕÅ Data items in the EXPTL_CRYSTAL category record the results of experimental measurements on the crystal or crystals used, such as shape, size or density.entno_exptl_crystal.idy_nuX* _exptl_crystal.id xst2l _exptl_crystal.colour 'pale yellow' _exptl_crystal.density_diffrn 1.113 _exptl_crystal.density_Matthews 1.01 _exptl_crystal.density_meas 1.11 _exptl_crystal.density_meas_temp 294.5 _exptl_crystal.density_method 'neutral buoyancy' _exptl_crystal.density_percent_sol 0.15 # P = 1 - (1.23*N*MMass) / V _exptl_crystal.description 'hexagonal rod, uncut' _exptl_crystal.F_000 202 _exptl_crystal.preparation ; hanging drop, crystal soaked in 10% ethylene glycol for 10 h, then placed in nylon loop at data collection time ; _exptl_crystal.size_max 0.30 _exptl_crystal.size_mid 0.20 _exptl_crystal.size_min 0.05 _exptl_crystal.size_rad 0.025 _exptl_crystal.density_meas_gt 2.5 _exptl_crystal.density_meas_lt 5.0 _exptl_crystal.density_meas_temp_lt 300uDcz Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4. Example 2 - using separate items to define upper and lower limits for a value. Example 3 - here the density was measured at some unspecified temperature below room temperature.of  inclusive_groupexptl_groupdeܕݕޕߕà•á•o Data items in the EXPTL_CRYSTAL_FACE category record details of the crystal faces. norr_exptl_crystal_face.crystal_id_exptl_crystal_face.index_h_exptl_crystal_face.index_k_exptl_crystal_face.index_l_‹ _exptl_crystal_face.crystal_id xstl1 _exptl_crystal_face.index_h 1 _exptl_crystal_face.index_k 0 _exptl_crystal_face.index_l 0 _exptl_crystal_face.diffr_chi 42.56 _exptl_crystal_face.diffr_kappa 30.23 _exptl_crystal_face.diffr_phi -125.56 _exptl_crystal_face.diffr_psi -0.34 _exptl_crystal_face.perp_dist 0.025Lv Example 1 - based on laboratory records for Yb(S-C5H4N)2(THF)4 for the 100 face of crystal xstl1.  inclusive_groupexptl_groupnd1ry "exptl_crystal_face:exptl_crystal:1co.ng .tryã•ä•啿•ç•è•é•ê•ë•ì•” Data items in the EXPTL_CRYSTAL_GROW category record details about the conditions and methods used to grow the crystal.no_exptl_crystal_grow.crystal_idTIe _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'hanging drop' _exptl_crystal_grow.apparatus 'Linbro plates' _exptl_crystal_grow.atmosphere 'room air' _exptl_crystal_grow.pH 4.7 _exptl_crystal_grow.temp 18(3) _exptl_crystal_grow.time 'approximately 2 days' ex‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupexptl_groupit1_en"exptl_crystal_grow:exptl_crystal:1it..ge.nusî•ï•ð•ñ•ò•ó•ô•õ•ö•÷•Ü Data items in the EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' (by whatever means) to produce the crystal. In general, solution 1 is the solution that contains the molecule to be crystallized and solution 2 is the solution that contains the precipitant. However, the number of solutions required to describe the crystallization protocol is not limited to 2. Details of the crystallization protocol should be given in _exptl_crystal_grow_comp.details using the solutions described in EXPTL_CRYSTAL_GROW_COMP.nos #_exptl_crystal_grow_comp.id_exptl_crystal_grow_comp.crystal_ide.` loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 'HIV-1 protease' '0.002 ml' '6 mg/ml' ; The protein solution was in a buffer containing 25 mM NaCl, 100 mM NaMES/ MES buffer, pH 7.5, 3 mM NaAzide ; 1 2 2 'NaCl' '0.200 ml' '4 M' 'in 3 mM NaAzide' 1 3 2 'Acetic Acid' '0.047 ml' '100 mM' 'in 3 mM NaAzide' 1 4 2 'Na Acetate' '0.053 ml' '100 mM' ; in 3 mM NaAzide. Buffer components were mixed to produce a pH of 4.7 according to a ratio calculated from the pKa. The actual pH of solution 2 was not measured. ; 1 5 2 'water' '0.700 ml' 'neat' 'in 3 mM NaAzide'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupexptl_group e1a b'exptl_crystal_grow_comp:exptl_crystal:1._en. ù•ú•û•ü•ý•þ•ÿ•–––Ç Data items in the GEOM and related (GEOM_ANGLE, GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION) categories record details about the molecular geometry as calculated from the contents of the ATOM, CELL and SYMMETRY data. Geometry data are therefore redundant, in that they can be calculated from other more fundamental quantities in the data block. However, they provide a check on the correctness of both sets of data and enable the most important geometric data to be identified for publication by setting the appropriate publication flag.enoen_geom.entry_idoo inclusive_groupgeom_group.en1 _ geom:entry:1.OM . ––––– – – –» Data items in the GEOM_ANGLE category record details about the bond angles as calculated from the contents of the ATOM, CELL and SYMMETRY data.lnotu_geom_angle.atom_site_id_1_geom_angle.atom_site_id_2_geom_angle.atom_site_id_3_geom_angle.site_symmetry_1_geom_angle.site_symmetry_2_geom_angle.site_symmetry_3ù loop_ _geom_angle.atom_site_id_1 _geom_angle.atom_site_id_2 _geom_angle.atom_site_id_3 _geom_angle.value _geom_angle.value_esd _geom_angle.site_symmetry_1 _geom_angle.site_symmetry_2 _geom_angle.site_symmetry_3 _geom_angle.publ_flag C2 O1 C5 111.6 0.2 1_555 1_555 1_555 yes O1 C2 C3 110.9 0.2 1_555 1_555 1_555 yes O1 C2 O21 122.2 0.3 1_555 1_555 1_555 yes C3 C2 O21 127.0 0.3 1_555 1_555 1_555 yes C2 C3 N4 101.3 0.2 1_555 1_555 1_555 yes C2 C3 C31 111.3 0.2 1_555 1_555 1_555 yes C2 C3 H3 107 1 1_555 1_555 1_555 no N4 C3 C31 116.7 0.2 1_555 1_555 1_555 yes # - - - - data truncated for brevity - - - -xptx Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupgeom_groupxpt123 geom_angle:atom_site:1geom_angle:atom_site:2geom_angle:atom_site:3fr...;...e ––––––––––» Data items in the GEOM_BOND category record details about the bond lengths as calculated from the contents of the ATOM, CELL and SYMMETRY data. noTA_geom_bond.atom_site_id_1_geom_bond.atom_site_id_2_geom_bond.site_symmetry_1_geom_bond.site_symmetry_2suq loop_ _geom_bond.atom_site_id_1 _geom_bond.atom_site_id_2 _geom_bond.dist _geom_bond.dist_esd _geom_bond.site_symmetry_1 _geom_bond.site_symmetry_2 _geom_bond.publ_flag O1 C2 1.342 0.004 1_555 1_555 yes O1 C5 1.439 0.003 1_555 1_555 yes C2 C3 1.512 0.004 1_555 1_555 yes C2 O21 1.199 0.004 1_555 1_555 yes C3 N4 1.465 0.003 1_555 1_555 yes C3 C31 1.537 0.004 1_555 1_555 yes C3 H3 1.00 0.03 1_555 1_555 no N4 C5 1.472 0.003 1_555 1_555 yes # - - - - data truncated for brevity - - - -02 x Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupgeom_group_ex12zegeom_bond:atom_site:1geom_bond:atom_site:2 ..ex..ze–––––––– –!– Data items in the GEOM_CONTACT category record details about interatomic contacts as calculated from the contents of the ATOM, CELL and SYMMETRY data.b(noTH_geom_contact.atom_site_id_1_geom_contact.atom_site_id_2_geom_contact.site_symmetry_1_geom_contact.site_symmetry_2ty5 loop_ _geom_contact.atom_site_id_1 _geom_contact.atom_site_id_2 _geom_contact.dist _geom_contact.dist_esd _geom_contact.site_symmetry_1 _geom_contact.site_symmetry_2 _geom_contact.publ_flag O(1) O(2) 2.735 0.003 . . yes H(O1) O(2) 1.82 . . . no… Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. inclusive_groupgeom_group 12tlgeom_contact:atom_site:1geom_contact:atom_site:2.. .._f#–$–%–&–'–(–)–*–+–,–º Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data.nole_geom_hbond.atom_site_id_A_geom_hbond.atom_site_id_D_geom_hbond.atom_site_id_H_geom_hbond.site_symmetry_A_geom_hbond.site_symmetry_D_geom_hbond.site_symmetry_He} loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888 1.921 2.801 169.6 yes OW HO2 O7 0.917 1.923 2.793 153.5 yes OW HO1 N10 0.894 1.886 2.842 179.7 yes  Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer, Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].w inclusive_groupgeom_groupal_123 geom_hbond:atom_site:1geom_hbond:atom_site:2geom_hbond:atom_site:3 ...o...d.–/–0–1–2–3–4–5–6–7–Ï Data items in the GEOM_TORSION category record details about torsion angles as calculated from the contents of the ATOM, CELL and SYMMETRY data. The vector direction _geom_torsion.atom_site_id_2 to _geom_torsion.atom_site_id_3 is the viewing direction, and the torsion angle is the angle of twist required to superimpose the projection of the vector between site 2 and site 1 onto the projection of the vector between site 3 and site 4. Clockwise torsions are positive, anticlockwise torsions are negative. Ref: Klyne, W. & Prelog, V. (1960). Experientia, 16, 521-523.ino _geom_torsion.atom_site_id_1_geom_torsion.atom_site_id_2_geom_torsion.atom_site_id_3_geom_torsion.atom_site_id_4_geom_torsion.site_symmetry_1_geom_torsion.site_symmetry_2_geom_torsion.site_symmetry_3_geom_torsion.site_symmetry_4 loop_ _geom_torsion.atom_site_id_1 _geom_torsion.atom_site_id_2 _geom_torsion.atom_site_id_3 _geom_torsion.atom_site_id_4 _geom_torsion.value _geom_torsion.site_symmetry_1 _geom_torsion.site_symmetry_2 _geom_torsion.site_symmetry_3 _geom_torsion.site_symmetry_4 _geom_torsion.publ_flag C(9) O(2) C(7) C(2) 71.8 . . . . yes C(7) O(2) C(9) C(10) -168.0 . . . 2_666 yes C(10) O(3) C(8) C(6) -167.7 . . . . yes C(8) O(3) C(10) C(9) -69.7 . . . 2_666 yes O(1) C(1) C(2) C(3) -179.5 . . . . no O(1) C(1) C(2) C(7) -0.6 . . . . nouc„ Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. inclusive_groupgeom_groupmM 1234geom_torsion:atom_site:1geom_torsion:atom_site:2geom_torsion:atom_site:3geom_torsion:atom_site:4........9–:–;–<–=–>–?–@–A–B–‰ Data items in the JOURNAL category record details about the book-keeping by the journal staff when processing a data block submitted for publication. The creator of a data block will not normally specify these data. The data names are not defined in the dictionary because they are for journal use only. nory_journal.entry_iddan¾ _journal.entry_id 'TOZ' _journal.date_recd_electronic 1991-04-15 _journal.date_from_coeditor 1991-04-18 _journal.date_accepted 1991-04-18 _journal.date_printers_first 1991-08-07 _journal.date_proofs_out 1991-08-07 _journal.coeditor_code HL0007 _journal.techeditor_code C910963 _journal.coden_ASTM ACSCEE _journal.name_full 'Acta Crystallographica Section C' _journal.year 1991 _journal.volume 47 _journal.issue NOV91 _journal.page_first 2276 _journal.page_last 2277 oŠ Example 1 - based on Acta Cryst. file for entry HL0007 [Willis, Beckwith & Tozer (1991). Acta Cryst. C47, 2276-2277].it inclusive_groupiucr_groupm_a1_syjournal:entry:1e._3. D–E–F–G–H–I–J–K–L–M–é Data items in the JOURNAL_INDEX category are used to list terms used to generate the journal indexes. The creator of a data block will not normally specify these data items._55no1__journal_index.type_journal_index.term5 : loop_ _journal_index.type _journal_index.term _journal_index.subterm O C16H19NO4 . S alkaloids (-)-norcocaine S (-)-norcocaine . S ; [2R,3S-(2\b,3\b)]-methyl 3-(benzoyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylate ; . 1y Example 1 - based on a paper by Zhu, Reynolds, Klein & Trudell [Acta Cryst. (1994), C50, 2067-2069].kwi inclusive_groupiucr_groupt. O–P–Q–R–S–T–. Placeholder category for PDB coordinate data.m_no_a+_ndb_original_ndb_coordinates.coord_section inclusive_groupndb_groupV–W–X–Y– Data items in the NDB_STRUCT_CONF_NA category describes secondary structure features in this entry. no o_ndb_struct_conf_na.entry_id_ndb_struct_conf_na.featureä loop_ _ndb_struct_conf_na.entry_id _ndb_struct_conf_na.feature _ndb_struct_conf_na.feature_count rcsb000001 'double helix' 1 rcsb000001 'b-form double helix' 1 rcsb000001 'quadruple helix' 1 inclusive_groupstruct_groupndb_group1ublndb_struct_conf_na:entry:1 1.55 . O[–\–]–^–_–`–a–b–c–d–¦ Data items in the NDB_STRUCT_FEATURE_NA category describes tertiary and other special structural features in this entry.C3no0 _ndb_struct_feature_na.entry_id_ndb_struct_feature_na.feature Î loop_ _ndb_struct_feature_na.entry_id _ndb_struct_feature_na.feature _ndb_struct_feature_na.feature_count rcsb000001 'intercalated base' 1 rcsb000001 'bent/kinked double helix' 1ex inclusive_groupstruct_groupndb_group12 ndb_struct_feature_na:entry:1–.–.f–g–h–i–j–k–l–m–n–o–} Data items in the NDB_STRUCT_NA_BASE_PAIR category record details of base pairing interactions. ofno C %(('#(('#_ndb_struct_na_base_pair.model_number_ndb_struct_na_base_pair.i_label_comp_id_ndb_struct_na_base_pair.i_label_asym_id_ndb_struct_na_base_pair.i_label_seq_id_ndb_struct_na_base_pair.i_symmetry_ndb_struct_na_base_pair.j_label_comp_id_ndb_struct_na_base_pair.j_label_asym_id_ndb_struct_na_base_pair.j_label_seq_id_ndb_struct_na_base_pair.j_symmetryconl loop_ _ndb_struct_na_base_pair.model_number _ndb_struct_na_base_pair.i_label_comp_id _ndb_struct_na_base_pair.i_label_asym_id _ndb_struct_na_base_pair.i_label_seq_id _ndb_struct_na_base_pair.i_symmetry _ndb_struct_na_base_pair.j_label_comp_id _ndb_struct_na_base_pair.j_label_asym_id _ndb_struct_na_base_pair.j_label_seq_id _ndb_struct_na_base_pair.j_symmetry _ndb_struct_na_base_pair.shear _ndb_struct_na_base_pair.stretch _ndb_struct_na_base_pair.stagger _ndb_struct_na_base_pair.buckle _ndb_struct_na_base_pair.propeller _ndb_struct_na_base_pair.opening 1 G A 1 1_555 C A 8 7_555 -0.396 -0.156 -0.018 -5.523 -6.752 -3.291 1 G A 2 1_555 C A 7 7_555 -0.094 -0.220 -0.334 -4.727 -9.765 2.311 1 G A 3 1_555 C A 6 7_555 -0.285 -0.239 0.008 -6.454 -12.575 -1.181 # ...?ite inclusive_groupstruct_groupndb_group12A ##ndb_struct_na_base_pair:atom_site:1ndb_struct_na_base_pair:atom_site:2hb.. ..puq–r–s–t–u–v–w–x–y–z–„ Data items in the NDB_STRUCT_NA_BASE_PAIR_STEP category record details of base pair step interactions.noN~*//.*//.*//.*//.*_ndb_struct_na_base_pair_step.model_number_ndb_struct_na_base_pair_step.i_label_comp_id_1_ndb_struct_na_base_pair_step.i_label_asym_id_1_ndb_struct_na_base_pair_step.i_label_seq_id_1_ndb_struct_na_base_pair_step.i_symmetry_1_ndb_struct_na_base_pair_step.j_label_comp_id_1_ndb_struct_na_base_pair_step.j_label_asym_id_1_ndb_struct_na_base_pair_step.j_label_seq_id_1_ndb_struct_na_base_pair_step.j_symmetry_1_ndb_struct_na_base_pair_step.i_label_comp_id_2_ndb_struct_na_base_pair_step.i_label_asym_id_2_ndb_struct_na_base_pair_step.i_label_seq_id_2_ndb_struct_na_base_pair_step.i_symmetry_2_ndb_struct_na_base_pair_step.j_label_comp_id_2_ndb_struct_na_base_pair_step.j_label_asym_id_2_ndb_struct_na_base_pair_step.j_label_seq_id_2_ndb_struct_na_base_pair_step.j_symmetry_2th loop_ _ndb_struct_na_base_pair_step.model_number _ndb_struct_na_base_pair_step.i_label_comp_id_1 _ndb_struct_na_base_pair_step.i_label_asym_id_1 _ndb_struct_na_base_pair_step.i_label_seq_id_1 _ndb_struct_na_base_pair_step.i_symmetry_1 _ndb_struct_na_base_pair_step.j_label_comp_id_1 _ndb_struct_na_base_pair_step.j_label_asym_id_1 _ndb_struct_na_base_pair_step.j_label_seq_id_1 _ndb_struct_na_base_pair_step.j_symmetry_1 _ndb_struct_na_base_pair_step.i_label_comp_id_2 _ndb_struct_na_base_pair_step.i_label_asym_id_2 _ndb_struct_na_base_pair_step.i_label_seq_id_2 _ndb_struct_na_base_pair_step.i_symmetry_2 _ndb_struct_na_base_pair_step.j_label_comp_id_2 _ndb_struct_na_base_pair_step.j_label_asym_id_2 _ndb_struct_na_base_pair_step.j_label_seq_id_2 _ndb_struct_na_base_pair_step.j_symmetry_2 _ndb_struct_na_base_pair_step.shift _ndb_struct_na_base_pair_step.slide _ndb_struct_na_base_pair_step.rise _ndb_struct_na_base_pair_step.tilt _ndb_struct_na_base_pair_step.roll _ndb_struct_na_base_pair_step.twist 1 G A 1 1_555 C A 8 7_555 G A 2 1_555 C A 7 7_555 0.369 -1.414 3.339 3.056 9.755 33.530 1 G A 2 1_555 C A 7 7_555 G A 3 1_555 C A 6 7_555 0.176 -1.672 3.371 -1.176 6.725 30.004 # ... ?cta inclusive_groupstruct_groupndb_group1234((((ndb_struct_na_base_pair_step:atom_site:1ndb_struct_na_base_pair_step:atom_site:2ndb_struct_na_base_pair_step:atom_site:3ndb_struct_na_base_pair_step:atom_site:4........|–}–~––€––‚–ƒ–„–…–¶ Data items in the PDBX_CONTACT_AUTHOR category record details about the Structural Genomics Project and name and initials for each Center. dnowi_pdbx_SG_project.idsõ _pdbx_SG_project.id 1 _pdbx_SG_project.project_name 'PSI, Protein Structure Initiative' _pdbx_SG_project.full_name_of_center 'Berkeley Structural Genomics Center' _pdbx_SG_project.initial_of_center BSGCc  Example 1 - inclusive_groupaudit_group ‡–ˆ–‰–Š–‹–Œ–¢ Data items in the PDBX_ATOM_SITE_ANISO_TLS category record details about the TLS contribution to anisotropic displacement parameters.91nojo&_pdbx_atom_site_aniso_tls.id_pdbx_atom_site_aniso_tls.tls_group_idllü loop_ _pdbx_atom_site_aniso_tls.id _pdbx_atom_site_aniso_tls.type_symbol _pdbx_atom_site_aniso_tls.auth_atom_id _pdbx_atom_site_aniso_tls.auth_comp_id _pdbx_atom_site_aniso_tls.auth_asym_id _pdbx_atom_site_aniso_tls.auth_seq_id _pdbx_atom_site_aniso_tls.U_tls[1][1] _pdbx_atom_site_aniso_tls.U_tls[2][2] _pdbx_atom_site_aniso_tls.U_tls[3][3] _pdbx_atom_site_aniso_tls.U_tls[1][2] _pdbx_atom_site_aniso_tls.U_tls[1][3] _pdbx_atom_site_aniso_tls.U_tls[2][3] _pdbx_atom_site_aniso_tls.tls_group_id 1 C CB SER A 8 2541 2835 3175 676 -827 341 1 2 O OG SER A 8 3708 3876 4181 633 -724 342 1 3 C C SER A 8 7054 7457 7553 619 -966 344 1 4 O O SER A 8 6837 7210 7184 567 -974 341 1 5 N N SER A 8 5792 6180 6271 538 -778 290 1 6 C CA SER A 8 8440 8771 8935 616 -861 331 1 # ---- abbreviated ---- Example 1  inclusive_groupatom_group-me123o$)*pdbx_atom_site_aniso_tls:atom_site:1pdbx_atom_site_aniso_tls:atom_sites_alt:2pdbx_atom_site_aniso_tls:pdbx_refine_tls:3d... ...,Ž–––‘–’–“–”–•–––—–? The PDBX_AUDIT holds current version information.anoat_pdbx_audit.entry_id inclusive_groupaudit_groupnd12copdbx_audit:audit:1pdbx_audit:entry:2....™–š–›–œ––ž–Ÿ– – Data items in the PDBX_AUDIT_AUTHOR category record details about the author(s) of the data block.bnonf_pdbx_audit_author.ordinalat^ loop_ _pdbx_audit_author.name _pdbx_audit_author.address _pdbx_audit_author.ordinal 'Fitzgerald, Paula M.D.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 1 'McKeever, Brian M.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 2 'Van Middlesworth, J.F.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 3 'Springer, James P.' ; Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA ; 4b0 Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVPe_n inclusive_groupaudit_grouppdbx_group¢–£–¤–¥–¦–§–S Data items in the PDBX_BUFFER category record details of the sample buffer. bnog _pdbx_buffer.id inclusive_groupprotein_production_grouppdbx_groupair©–ª–«–¬–# Constituents of buffer in sample tnoai!_pdbx_buffer_components.buffer_id_pdbx_buffer_components.idpWloop_ _pdbx_buffer_components.buffer_id _pdbx_buffer_components.id _pdbx_buffer_components.name _pdbx_buffer_components.volume _pdbx_buffer_components.conc _pdbx_buffer_components.details 1 1 'NaCl' '0.200 ' '4 ' . 1 2 'Acetic Acid' '0.047 ' '100' . 1 3 'water' '0.700 ' 'neat' .b Example 1 - based on PDB entry 1DYL and laboratory records for the structure corresponding to PDB entry 1DYLa inclusive_groupprotein_production_grouppdbx_groupb_s1bas$pdbx_buffer_components:pdbx_buffer:1. _n._na®–¯–°–±–²–³–´–µ–¶–·–· Data items in the PDBX_CHEM_COMP_ATOM_EDIT category provide atom level editing instructions to be applied to imported chemical components. 9no-0!_pdbx_chem_comp_atom_edit.ordinal 1½ loop_ _pdbx_chem_comp_atom_edit.ordinal _pdbx_chem_comp_atom_edit.comp_id _pdbx_chem_comp_atom_edit.edit_op _pdbx_chem_comp_atom_edit.atom_id 1 'LYS' DELETE 'HN2'sit Example 1 - r:a inclusive_groupchem_comp_grouppdbx_group1–0pdbx_chem_comp_atom_edit:pdbx_chem_comp_import:1.ems.DB_¹–º–»–¼–½–¾–¿–À–Á––Œ Data items in the PDBX_CHEM_COMP_AUDIT category records the status and tracking information for this component.nomb!_pdbx_chem_comp_audit.comp_id_pdbx_chem_comp_audit.date_pdbx_chem_comp_audit.action_type¥ loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.annotator ATP . . . 1_n Example 1 - ep. inclusive_groupchem_comp_grouppdbx_group1ruc pdbx_chem_comp_audit:chem_comp:1.na_._stÄ–Å–Æ–Ç–È–É–Ê–Ë–Ì–Í–· Data items in the PDBX_CHEM_COMP_BOND_EDIT category provide bond level editing instructions to be applied to imported chemical components. bno_b!!##_pdbx_chem_comp_bond_edit.comp_id_pdbx_chem_comp_bond_edit.edit_op_pdbx_chem_comp_bond_edit.atom_id_1_pdbx_chem_comp_bond_edit.atom_id_2ì loop_ _pdbx_chem_comp_bond_edit.ordinal _pdbx_chem_comp_bond_edit.comp_id _pdbx_chem_comp_bond_edit.edit_op _pdbx_chem_comp_bond_edit.atom_id_1 _pdbx_chem_comp_bond_edit.atom_id_2 1 'LYS' DELETE 'OXT' 'HXT' Example 1 - pai inclusive_groupchem_comp_grouppdbx_group1try0pdbx_chem_comp_bond_edit:pdbx_chem_comp_import:1.tru.e_pϖЖіҖӖԖՖ֖זؖˆ Data items in the CHEM_COMP_DESCRIPTOR category provide string descriptors of component chemical structure.noab""*_pdbx_chem_comp_descriptor.comp_id_pdbx_chem_comp_descriptor.type_pdbx_chem_comp_descriptor.program_pdbx_chem_comp_descriptor.program_versiontruä loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.descriptor _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version . . . . . Example 1 - 9  inclusive_groupchem_comp_grouppdbx_group1C A%pdbx_chem_comp_descriptor:chem_comp:1.00.. .ctaÚ–Û–Ü–Ý–Þ–ß–à–á–â–ã–H Additional features associated with the chemical component.noba_pdbx_chem_comp_feature.comp_id_pdbx_chem_comp_feature.type_pdbx_chem_comp_feature.value_pdbx_chem_comp_feature.source… loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source 00X 'ENZYME INHIBITED' 'ASPARTIC PROTEINASE' PDB 00X 'FUNCTION' 'Transistion-state analogue inhibitor' PDB 00X 'STRUCTURE IMAGE URL' 'http://journals.iucr.org/00X.jpg' IUCR'PS Example 1 - iat inclusive_groupchem_comp_grouppdbx_group1l G"pdbx_chem_comp_feature:chem_comp:1al.r .å–æ–ç–è–é–ê–ë–ì–í–î–y Data items in the CHEM_COMP_IDENTIFIER category provide identifiers for chemical components.gornoet""*_pdbx_chem_comp_identifier.comp_id_pdbx_chem_comp_identifier.type_pdbx_chem_comp_identifier.program_pdbx_chem_comp_identifier.program_version_tlä loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.identifier _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version . . . . . Example 1 - iso inclusive_groupchem_comp_grouppdbx_group1dbx%pdbx_chem_comp_identifier:chem_comp:1om_.o_t.3][ð–ñ–ò–ó–ô–õ–ö–÷–ø–ù–T Data items in the PDBX_CHEM_COMP_IMPORT category identify existing chemical components to be imported into the current component definition. Components in this list can be edited by instructions in categories pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit.no68_pdbx_chem_comp_import.comp_id 16 loop_ _pdbx_chem_comp_import.comp_id ATP8  Example 1 - SE inclusive_groupchem_comp_grouppdbx_group1---!pdbx_chem_comp_import:chem_comp:11 .._grû–ü–ý–þ–ÿ–————— Data items in the PDBX_CONSTRUCT category specify a sequence of nucleic acids or amino acids. It is a catch-all that may be used to provide details of sequences known to be relevant to the project as well as primers, plasmids, proteins and such like that are either used or produced during the protein production process. Molecules described here are not necessarily complete, so for instance it would be possible to include either a complete plasmid or just its insert. This category may be considered as an abbreviated form of _entity where the molecules described are not required to appear in the final co-ordinates. Note that the details provided here all pertain to a single entry as defined at deposition. It is anticipated that _pdbx_construct.id would also be composed of a sequence that is unique within a given site prefixed by a code that identifies that site and would, therefore, be GLOBALLY unique. Thus this category could also be used locally to store details about the different constructs used during protein production without reference to the entry_id (which only becomes a meaningful concept during deposition). no; _pdbx_construct.idrtµ _pdbx_construct.entry_id 111000111 _pdbx_construct.id 1 _pdbx_construct.type DNA _pdbx_construct.entity_id 1 _pdbx_construct.seq ; gatgctgtag gcataggctt ggttatgccg gtactgccgg gcctcttgcg ggatatcgtc gctcaaggcg cactcccgtt ctggataatg ttttttgcgc cgacatcata acggttctgg caaatattct gaaatgagct gttgacaatt aatcatcgat aagcttcttg # - - - - data truncated for brevity - - - - ; % Example 1 - hypothetical example5HV  inclusive_groupentity_groupprotein_production_grouppdbx_group–123"pdbx_construct:entity:1pdbx_construct:entry:2pdbx_construct:pdbx_robot_system:3b... ...r——— — — — — ———› Data items in the PDBX_CONSTRUCT_FEATURE category may be used to specify various properties of a nucleic acid sequence used during protein production..nopd$_pdbx_construct_feature.construct_id_pdbx_construct_feature.id Ý loop_ _pdbx_construct_feature.id _pdbx_construct_feature.entry_id _pdbx_construct_feature.construct_id _pdbx_construct_feature.start_seq _pdbx_construct_feature.end_seq _pdbx_construct_feature.type _pdbx_construct_feature.details 1 111000111 1 . . . "pKK84-1 ClaI 5260bp 5247..5247 ptac11 TaqI-TaqI 192bp, -35 trp promoter -> pEA300 5452bp" 2 111000111 1 . . . "pKK84-1 1..5246 5246bp ClaI = AT^CGAT TaqI = T^CGA cgact..." 3 111000111 1 5247 5436 . "ptac11 190bp ...cat TaqI = T^CGA ClaI = AT^CGAT" 4 111000111 1 5437 5450 . "pKK84-1 5247..5260 14bp" 5 111000111 1 . . misc_binding "SIT unique EcoRI-ClaI-HindIII-BamHI-PvuII" 6 111000111 1 . . rep_origin "ORI E. coli pMB1 (ColE1 and pBR322)" 7 111000111 1 . . promoter "PRO E. coli trp" 8 111000111 1 . . CDS "ANT E. coli beta-lactamase gene (bla) ampicillin resistance gene (apr/amp)"che Example 1 - vector pUC28em_  inclusive_groupentity_groupprotein_production_grouppdbx_group12cl'pdbx_construct_feature:entry:1pdbx_construct_feature:pdbx_construct:2pdb..po..ms——————————U Data items in the PDBX_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the contents of this data block. This category atomizes information to a greater degree than the standard AUDIT_CONTACT_AUTHOR category.audno _pdbx_contact_author.idpü _pdbx_contact_author.id 1 _pdbx_contact_author.name_salutation 'Dr.' _pdbx_contact_author.name_first 'Paula' _pdbx_contact_author.name_last 'Fitzgerald' _pdbx_contact_author.name_mi 'M.D.' _pdbx_contact_author.address_1 'Department of Biophysical Chemistry' _pdbx_contact_author.address_2 'Merck Research Laboratories' _pdbx_contact_author.address_3 'P. O. Box 2000, Ry80M203' _pdbx_contact_author.city 'Rahway' _pdbx_contact_author.state_province 'New Jersey' _pdbx_contact_author.postal_code 07065 _pdbx_contact_author.country 'UNITED STATES' _pdbx_contact_author.phone '908 594 5510' _pdbx_contact_author.fax '908 594 6645' _pdbx_contact_author.email 'paula_fitzgerald@merck.com' _pdbx_contact_author.role 'principal investigator/group leader' _pdbx_contact_author.organization_type 'commercial' Example 1 - e_p inclusive_groupaudit_group———— —!—D The details of the composition of the coordinate model.nohe_pdbx_coordinate_model.asym_idà loop_ _pdbx_coordinate_model.type _pdbx_coordinate_model.asym_id 'C-ALPHA ONLY' A 'C-APLHA ONLY' B 'P ONLY' X 'P ONLY' Y o Example 1 - _de inclusive_grouppdbx_groupmp_1r.t#pdbx_coordinate_model:struct_asym:1 .che.scr#—$—%—&—'—(—)—*—+—,—Œ The PDBX_DATABASE_PDB_OBS_SPR category provides placeholders for information on obsolete/superseded PDB entriesno!)_pdbx_database_PDB_obs_spr.pdb_id_pdbx_database_PDB_obs_spr.replace_pdb_idss inclusive_groupdatabase_grouppdbx_group.—/—0—1—Œ The PDBX_DATABASE_MESSAGE category provides information about correspondance related to a structure deposition.nope!_pdbx_database_message.message_id_pdbx_database_message.entry_id inclusive_groupdatabase_grouppdbx_group 1PDBpdbx_database_message:entry:1'Tr.-st.gue3—4—5—6—7—8—9—:—B Internal records to track the data processing cycle.no_pdbx_database_proc.cycle_id_pdbx_database_proc.entry_idÑ _pdbx_database_proc.entry_id 'BDL001' _pdbx_database_proc.cycle_id 1 _pdbx_database_proc.date_begin_cycle 1998-02-27 _pdbx_database_proc.date_end_cycle 1998-02-27for inclusive_groupdatabase_grouppdbx_grouph1denpdbx_database_proc:entry:1ti._pd.omp<—=—>—?—@—A—B—C—D—E—n Data items in PDBX_DATABASE_RELATED contain references to entries that are related to the this entry._cnofi#_pdbx_database_related.db_name_pdbx_database_related.db_id_pdbx_database_related.content_typeš _pdbx_database_related.db_name PDB _pdbx_database_related.db_id 1ABC _pdbx_database_related.content_type 'native structure'][ inclusive_grouppdbx_group–G—H—I—J—K—L—É Data items in the PDBX_DATABASE_REMARK category record keep additional information about the entry. They are mostly used to create 'non-standard' PDB REMARK annotations (6-99).ctinoeg_pdbx_database_remark.idù loop_ _pdbx_database_remark.id _pdbx_database_remark.text 1 ; THE NON-CRYSTALLOGRAPHIC RELATIONSHIP BETWEEN THE THREE DOUBLE HELICES IN THE ASYMMETRIC UNIT IS DESCRIBED IN THE MTRIX1-3 RECORDS. ;( Example 1 - based on PDB entry 1ABC inclusive_groupdatabase_grouppdbx_groupN—O—P—Q—R—S—v These are internal RCSB records to keep track of data processing and status of the entry.qunon _pdbx_database_status.entry_id ù _pdbx_database_status.entry_id 1ABC _pdbx_database_status.status_code REL _pdbx_database_status.deposit_site RCSB _pdbx_database_status.process_site RCSBst  inclusive_groupdatabase_grouppdbx_group 1entpdbx_database_status:entry:1.equ.ppeU—V—W—X—Y—Z—[—\—]—^—~ Data items in the DIFFRN_REFLNS_SHELL category record details about the reflection data set within shells of resolution. ofnoe $##_pdbx_diffrn_reflns_shell.d_res_high_pdbx_diffrn_reflns_shell.d_res_low_pdbx_diffrn_reflns_shell.diffrn_id. ƒ loop_ _pdbx_diffrn_reflns_shell.diffrn_id _pdbx_diffrn_reflns_shell.d_res_low _pdbx_diffrn_reflns_shell.d_res_high _pdbx_diffrn_reflns_shell.number_obs _pdbx_diffrn_reflns_shell.percent_possible_obs _pdbx_diffrn_reflns_shell.Rmerge_I_obs _pdbx_diffrn_reflns_shell.chi_squared 1 50.00 5.18 11791 100.000 0.029 1.154 1 5.18 4.11 11717 100.000 0.033 1.098 1 4.11 3.59 11792 100.000 0.043 1.044 1 3.59 3.26 11718 100.000 0.059 1.104 1 3.26 3.03 11753 100.000 0.087 1.160 1 3.03 2.85 11811 100.000 0.130 1.169 1 2.85 2.71 11752 100.000 0.174 1.170 1 2.71 2.59 11767 100.000 0.227 1.165a3 Example 1 - diffraction properties with shells  inclusive_grouprefln_grouppdbx_group1!pdbx_diffrn_reflns_shell:diffrn:1n_p._gr.rou`—a—b—c—d—e—f—g—h—i—E Data items in the PDBX_DOMAIN category record information about domain definitions. A domain need not correspond to a completely polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain.opdno_pdbx_domain.id.v loop_ _pdbx_domain.id _pdbx_domain.details d1 'Chains A, B' d2 'Asym_id D Residues 1-134'ur Example 1 - con inclusive_grouppdbx_grouppdbx_erf_grouptk—l—m—n—o—p— Data items in the PDBX_DOMAIN_RANGE category identify the beginning and ending points of polypeptide chain segments that form all or part of a domain.01no . #$$##$$#_pdbx_domain_range.domain_id_pdbx_domain_range.beg_label_alt_id_pdbx_domain_range.beg_label_asym_id_pdbx_domain_range.beg_label_comp_id_pdbx_domain_range.beg_label_seq_id_pdbx_domain_range.end_label_alt_id_pdbx_domain_range.end_label_asym_id_pdbx_domain_range.end_label_comp_id_pdbx_domain_range.end_label_seq_idr loop_ _pdbx_domain_range.domain_id _pdbx_domain_range.beg_label_alt_id _pdbx_domain_range.beg_label_asym_id _pdbx_domain_range.beg_label_comp_id _pdbx_domain_range.beg_label_seq_id _pdbx_domain_range.end_label_alt_id _pdbx_domain_range.end_label_asym_id _pdbx_domain_range.end_label_comp_id _pdbx_domain_range.end_label_seq_id d1 . A PRO 1 . A GLY 29 d1 . B PRO 31 . B GLY 59 d1 . C PRO 61 . B GLY 89 d2 . D PRO 91 . D GLY 119 d2 . E PRO 121 . E GLY 149 d2 . F PRO 151 . F GLY 179ad Example 1 - co inclusive_grouppdbx_grouppdbx_erf_groupd123tpdbx_domain_range:atom_site:1pdbx_domain_range:atom_site:2pdbx_domain_range:pdbx_domain:3 ...d...r—s—t—u—v—w—x—y—z—{—· The PDBX_ENTITY_ASSEMBLY category provides a chemical description of the biological assembly studied in terms of its constituent entities._noe__pdbx_entity_assembly.id_pdbx_entity_assembly.entity_ida´ loop_ _pdbx_entity_assembly.id _pdbx_entity_assembly.biol_id _pdbx_entity_assembly.entity_id _pdbx_entity_assembly.num_copies 1 1 1 1 1 1 2 15 A complex composed of one copy of entities 1 and 2.hor inclusive_groupentity_grouppdbx_grouphor12 "pdbx_entity_assembly:entity:1pdbx_entity_assembly:struct_biol:2b..or.. }—~——€——‚—ƒ—„—…—†—[ The PDBX_ENTITY_NAME records additional name information for each entity.onoor_pdbx_entity_name.entity_id_pdbx_entity_name.name_pdbx_entity_name.name_typeº loop_ _pdbx_entity_name.entity_id _pdbx_entity_name.name _pdbx_entity_name.name_type 1 "PLASTOCYANIN" 'SWS-NAME' 1 "Electron transport" 'SWS-KEYWORD'mp Example 1 - mo inclusive_groupentity_grouppdbx_groupd1 pdbx_entity_name:entity:1_mo. ._coˆ—‰—Š—‹—Œ——Ž———‘— no _pdbx_entity_nonpoly.entity_id Exa Example 1 - ncl inclusive_groupentity_grouprcsb_groupdin12ctpdbx_entity_nonpoly:chem_comp:1pdbx_entity_nonpoly:entity:2.... “—”—•—–———˜—™—š—›—œ—T This category contains descriptive protocols for the production of this entity.nodb#$(_pdbx_entity_prod_protocol.entry_id_pdbx_entity_prod_protocol.entity_id_pdbx_entity_prod_protocol.protocol_type inclusive_groupprotein_production_groupentity_grouppdbx_group Th12E_"!pdbx_entity_prod_protocol:entity:1pdbx_entity_prod_protocol:entry:2e..re..ž—Ÿ— —¡—¢—£—¤—¥—‡ This category contains details of protein characterisation. It refers to the characteristion of the product of a specific step.tnoue'(&_pdbx_entity_src_gen_character.entry_id_pdbx_entity_src_gen_character.entity_id_pdbx_entity_src_gen_character.step_id. inclusive_groupprotein_production_groupentity_grouppdbx_group123a&%1pdbx_entity_src_gen_character:entity:1pdbx_entity_src_gen_character:entry:2pdbx_entity_src_gen_character:pdbx_robot_system:3...p... §—¨—©—ª—«—¬—­—®—j This category contains details for the chromatographic steps used in the purification of the protein.no#$"_pdbx_entity_src_gen_chrom.entry_id_pdbx_entity_src_gen_chrom.entity_id_pdbx_entity_src_gen_chrom.step_ided  inclusive_groupprotein_production_groupentity_grouppdbx_groupbx_123456se"!''*-pdbx_entity_src_gen_chrom:entity:1pdbx_entity_src_gen_chrom:entry:2pdbx_entity_src_gen_chrom:pdbx_buffer:3pdbx_entity_src_gen_chrom:pdbx_buffer:4pdbx_entity_src_gen_chrom:pdbx_construct:5pdbx_entity_src_gen_chrom:pdbx_robot_system:6............PD°—±—²—³—´—µ—¶—·—j This category contains details for the cloning steps used in the overall protein production process. Each row in PDBX_ENTITY_SRC_GEN_CLONE should have an equivalent row in either PDBX_ENTITY_SRC_GEN_CLONE_LIGATION or PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION. If only summary information is provided data in the later two categories may be omitted. no #$"_pdbx_entity_src_gen_clone.entry_id_pdbx_entity_src_gen_clone.entity_id_pdbx_entity_src_gen_clone.step_idse_ inclusive_groupprotein_production_groupentity_grouppdbx_group1234"!*-pdbx_entity_src_gen_clone:entity:1pdbx_entity_src_gen_clone:entry:2pdbx_entity_src_gen_clone:pdbx_construct:3pdbx_entity_src_gen_clone:pdbx_robot_system:4se........¹—º—»—¼—½—¾—¿—À— This category contains details for the ligation-based cloning steps used in the overall protein production process. _pdbx_entity_src_gen_clone_ligation.clone_step_id in this category must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in PDBX_ENTITY_SRC_GEN_CLONE_LIGATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover ligation dependent cloning steps.nota,-+_pdbx_entity_src_gen_clone_ligation.entry_id_pdbx_entity_src_gen_clone_ligation.entity_id_pdbx_entity_src_gen_clone_ligation.step_id inclusive_groupprotein_production_groupentity_grouppdbx_group 1ffr>pdbx_entity_src_gen_clone_ligation:pdbx_entity_src_gen_clone:1_p.n_r.ll.—×ėŗƗǗȗɗð This category contains details for the recombination-based cloning steps used in the overall protein production process. It is assumed that these reactions will use commercially available kits. _pdbx_entity_src_gen_clone_recombination.clone_step_id in this category must point at a defined _pdbx_entity_src_gen_clone.step_id. The details in PDBX_ENTITY_SRC_GEN_CLONE_RECOMBINATION extend the details in PDBX_ENTITY_SRC_GEN_CLONE to cover recombination dependent cloning steps.nopr120_pdbx_entity_src_gen_clone_recombination.entry_id_pdbx_entity_src_gen_clone_recombination.entity_id_pdbx_entity_src_gen_clone_recombination.step_id inclusive_groupprotein_production_groupentity_grouppdbx_group 1outCpdbx_entity_src_gen_clone_recombination:pdbx_entity_src_gen_clone:1l.ype.in;˗̗͗ΗϗЗїҗþ This category contains details for the EXPRESSION steps used in the overall protein production process. It is hoped that this category will cover all forms of cell-based expression by reading induction as induction/transformation/transfection. -no%&$_pdbx_entity_src_gen_express.entry_id_pdbx_entity_src_gen_express.entity_id_pdbx_entity_src_gen_express.step_id  inclusive_groupprotein_production_groupentity_grouppdbx_grouping12345tid$#,,/pdbx_entity_src_gen_express:entity:1pdbx_entity_src_gen_express:entry:2pdbx_entity_src_gen_express:pdbx_construct:3pdbx_entity_src_gen_express:pdbx_construct:4pdbx_entity_src_gen_express:pdbx_robot_system:5n_.....dom.....bx_ԗ՗֗חؗٗڗۗŽ This category contains details for OD time series used to monitor a given EXPRESSION step used in the overall protein production process.pdnora/0.-_pdbx_entity_src_gen_express_timepoint.entry_id_pdbx_entity_src_gen_express_timepoint.entity_id_pdbx_entity_src_gen_express_timepoint.step_id_pdbx_entity_src_gen_express_timepoint.serial  inclusive_groupprotein_production_groupentity_grouppdbx_group_id1x_dCpdbx_entity_src_gen_express_timepoint:pdbx_entity_src_gen_express:1 . 31. 59Ý—Þ—ß—à—á—â—ã—ä—Ê This category contains details for the fraction steps used in the overall protein production process. Examples of fractionation steps are centrifugation and magnetic bead pull-down purification.omnoat#$"_pdbx_entity_src_gen_fract.entry_id_pdbx_entity_src_gen_fract.entity_id_pdbx_entity_src_gen_fract.step_id— inclusive_groupprotein_production_groupentity_grouppdbx_groupTIT1234"!*-pdbx_entity_src_gen_fract:entity:1pdbx_entity_src_gen_fract:entry:2pdbx_entity_src_gen_fract:pdbx_construct:3pdbx_entity_src_gen_fract:pdbx_robot_system:4bl........æ—ç—è—é—ê—ë—ì—í—l This category contains details for the cell lysis steps used in the overall protein production process.noA #$"_pdbx_entity_src_gen_lysis.entry_id_pdbx_entity_src_gen_lysis.entity_id_pdbx_entity_src_gen_lysis.step_id2  inclusive_groupprotein_production_groupentity_grouppdbx_group12345—"!'*-pdbx_entity_src_gen_lysis:entity:1pdbx_entity_src_gen_lysis:entry:2pdbx_entity_src_gen_lysis:pdbx_buffer:3pdbx_entity_src_gen_lysis:pdbx_construct:4pdbx_entity_src_gen_lysis:pdbx_robot_system:5ty_.....me_.....pdbï—ð—ñ—ò—ó—ô—õ—ö—ý This category contains details for the DIGEST steps used in the overall protein production process. The digestion is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step._cono)*(_pdbx_entity_src_gen_prod_digest.entry_id_pdbx_entity_src_gen_prod_digest.entity_id_pdbx_entity_src_gen_prod_digest.step_id¯ _pdbx_entity_src_gen_prod_digest.entry_id 111000111 _pdbx_entity_src_gen_prod_digest.entity_id 222000111 _pdbx_entity_src_gen_prod_digest.step_id 2 _pdbx_entity_src_gen_prod_digest.next_step_id 3 _pdbx_entity_src_gen_prod_digest.end_construct_id 440050000123 _pdbx_entity_src_gen_prod_digest.robot_id 5 _pdbx_entity_src_gen_prod_digest.date '2002-07-12:15:13' _pdbx_entity_src_gen_prod_digest.restriction_enzyme_1 'NcoI' _pdbx_entity_src_gen_prod_digest.restriction_enzyme_2 'BamII' _pdbx_entity_src_gen_prod_digest.purification_details ; No purification ;% Example 1 - hypothetical example— inclusive_groupprotein_production_groupentity_grouppdbx_groupisa1234('03pdbx_entity_src_gen_prod_digest:entity:1pdbx_entity_src_gen_prod_digest:entry:2pdbx_entity_src_gen_prod_digest:pdbx_construct:3pdbx_entity_src_gen_prod_digest:pdbx_robot_system:4_i........ø—ù—ú—û—ü—ý—þ—ÿ—˜˜j This category contains details for process steps that are not explicitly catered for elsewhere. It provides some basic details as well as placeholders for a list of parameters and values (the category PDBX_ENTITY_SRC_GEN_PROD_OTHER_PARAMETER). Note that processes that have been modelled explicitly should not be represented using this category.no()'_pdbx_entity_src_gen_prod_other.entry_id_pdbx_entity_src_gen_prod_other.entity_id_pdbx_entity_src_gen_prod_other.step_id inclusive_groupprotein_production_groupentity_grouppdbx_group1234'&/2pdbx_entity_src_gen_prod_other:entity:1pdbx_entity_src_gen_prod_other:entry:2pdbx_entity_src_gen_prod_other:pdbx_construct:3pdbx_entity_src_gen_prod_other:pdbx_robot_system:4uc........˜˜˜˜˜˜ ˜ ˜q This category contains parameters and values required to capture information about a particular process stepclono u2313_pdbx_entity_src_gen_prod_other_parameter.entry_id_pdbx_entity_src_gen_prod_other_parameter.entity_id_pdbx_entity_src_gen_prod_other_parameter.step_id_pdbx_entity_src_gen_prod_other_parameter.parameter su inclusive_groupprotein_production_groupentity_grouppdbx_group. 1o Ipdbx_entity_src_gen_prod_other_parameter:pdbx_entity_src_gen_prod_other:1ity.ent.en_ ˜ ˜˜˜˜˜˜˜ô This category contains details for the PCR steps used in the overall protein production process. The PCR is assumed to be applied to the result of the previous production step, or the gene source if this is the first production step.no..&'%_pdbx_entity_src_gen_prod_pcr.entry_id_pdbx_entity_src_gen_prod_pcr.entity_id_pdbx_entity_src_gen_prod_pcr.step_idheÐ _pdbx_entity_src_gen_prod_pcr.entry_id 111000111 _pdbx_entity_src_gen_prod_pcr.entity_id 222000111 _pdbx_entity_src_gen_prod_pcr.step_id 1 _pdbx_entity_src_gen_prod_pcr.next_step_id 2 _pdbx_entity_src_gen_prod_pcr.end_construct_id 440050000111 _pdbx_entity_src_gen_prod_pcr.robot_id 5 _pdbx_entity_src_gen_prod_pcr.date '2002-07-12:15:13' _pdbx_entity_src_gen_prod_pcr.forward_primer_id 2 _pdbx_entity_src_gen_prod_pcr.reverse_primer_id 3 _pdbx_entity_src_gen_prod_pcr.reaction_details ; Annealing temperature = 70 C Annealing time = 60 s Extending temperature = 74 C Extending time = 120 s Melting temperature = 95 C Melting time = 120 s Number of cycles = 40 Polymerase = KOD Template = 10 pmol Primer = 25 pmol Total volume = 25 ul ; _pdbx_entity_src_gen_prod_pcr.purification_details ; No purification ;% Example 1 - hypothetical examplene_ inclusive_groupprotein_production_groupentity_grouppdbx_groupep_123456SR%$---0pdbx_entity_src_gen_prod_pcr:entity:1pdbx_entity_src_gen_prod_pcr:entry:2pdbx_entity_src_gen_prod_pcr:pdbx_construct:3pdbx_entity_src_gen_prod_pcr:pdbx_construct:4pdbx_entity_src_gen_prod_pcr:pdbx_construct:5pdbx_entity_src_gen_prod_pcr:pdbx_robot_system:6............gr˜˜˜˜˜˜˜˜˜˜ This category contains details for the protein purification tag removal steps used in the overall protein production process—noTh)*(_pdbx_entity_src_gen_proteolysis.entry_id_pdbx_entity_src_gen_proteolysis.entity_id_pdbx_entity_src_gen_proteolysis.step_idw inclusive_groupprotein_production_groupentity_grouppdbx_group/tr12345('-03pdbx_entity_src_gen_proteolysis:entity:1pdbx_entity_src_gen_proteolysis:entry:2pdbx_entity_src_gen_proteolysis:pdbx_buffer:3pdbx_entity_src_gen_proteolysis:pdbx_construct:4pdbx_entity_src_gen_proteolysis:pdbx_robot_system:54.....dbx.....y:1 ˜!˜"˜#˜$˜%˜&˜'˜h This category contains details for the final purified protein product. Note that this category does not contain the amino acid sequence of the protein. The sequence will be found in the ENTITY_POLY_SEQ entry with matching entity_id. Only one PDBX_ENTITY_SRC_GEN_PURE category is allowed per entity, hence there is no step_id for this category.nopr"#!_pdbx_entity_src_gen_pure.entry_id_pdbx_entity_src_gen_pure.entity_id_pdbx_entity_src_gen_pure.step_idme inclusive_groupprotein_production_groupentity_grouppdbx_group_ex1234! &,pdbx_entity_src_gen_pure:entity:1pdbx_entity_src_gen_pure:entry:2pdbx_entity_src_gen_pure:pdbx_buffer:3pdbx_entity_src_gen_pure:pdbx_robot_system:4s........)˜*˜+˜,˜-˜.˜/˜0˜k This category contains details for the refolding steps used in the overall protein production process.anoep$%#_pdbx_entity_src_gen_refold.entry_id_pdbx_entity_src_gen_refold.entity_id_pdbx_entity_src_gen_refold.step_id inclusive_groupprotein_production_groupentity_grouppdbx_group1234567u#"(((+.pdbx_entity_src_gen_refold:entity:1pdbx_entity_src_gen_refold:entry:2pdbx_entity_src_gen_refold:pdbx_buffer:3pdbx_entity_src_gen_refold:pdbx_buffer:4pdbx_entity_src_gen_refold:pdbx_buffer:5pdbx_entity_src_gen_refold:pdbx_construct:6pdbx_entity_src_gen_refold:pdbx_robot_system:7..............e2˜3˜4˜5˜6˜7˜8˜9˜Œ PDBX_ENTITY_SRC_SYN records the details about each chemically synthesized molecule (entity) in the asymmetric unit.no_pdbx_entity_src_syn.entity_idgr inclusive_groupentity_grouppdbx_group2341pdbx_entity_src_syn:entity:1.ity.tit;˜<˜=˜>˜?˜@˜A˜B˜a Data items in the PDBX_ENTRY_DETAILS category provide additional details about this entry.no.._pdbx_entry_details.entry_idØ _pdbx_entry_details.entry_id 1ABC _pdbx_entry_details.nonpolymer_details ;Inhibitor VX4A in this entry adopts a highly strained conformation about C32 inorder to fit into the cleft about the active site. ; Example 1 o inclusive_groupentry_grouppdbx_group1uctpdbx_entry_details:entry:1._en.genD˜E˜F˜G˜H˜I˜J˜K˜L˜M˜˜ Data items in the PDBX_EXPTL_CRYSTAL_CRYO_TREATMENT category record details cryogenic treatments applied to this crystal. no -_pdbx_exptl_crystal_cryo_treatment.crystal_idst.ý _pdbx_exptl_crystal_cryo_treatment.crystal_id 4 _pdbx_exptl_crystal_cryo_treatment.final_solution_details ; 25% (v/v) glycerol in precipitant solution ; _pdbx_exptl_crystal_cryo_treatment.soaking_details ; A series of 1 min soaks beginning at 5% (v/v) glycerol in precipitant, transiting to 20% (v/v) glycerol, and finally to 25% glycerol ; _pdbx_exptl_crystal_cryo_treatment.cooling_details ; Direct immersion in liquid nitrogen ; _pdbx_exptl_crystal_cryo_treatment.annealing_details ? Example 1yp inclusive_groupexptl_group1_gr1pdbx_exptl_crystal_cryo_treatment:exptl_crystal:1..O˜P˜Q˜R˜S˜T˜U˜V˜W˜X˜ Data items in the PDBX_EXPTL_CRYSTAL_GROW_COMP category record details about the components of the solutions that were 'mixed' to produce the crystal.no%(_pdbx_exptl_crystal_grow_comp.comp_id_pdbx_exptl_crystal_grow_comp.crystal_idre 2loop_ _pdbx_exptl_crystal_grow_comp.crystal_id _pdbx_exptl_crystal_grow_comp.sol_id _pdbx_exptl_crystal_grow_comp.comp_id _pdbx_exptl_crystal_grow_comp.comp_name _pdbx_exptl_crystal_grow_comp.conc _pdbx_exptl_crystal_grow_comp.conc_range _pdbx_exptl_crystal_grow_comp.conc_units 4 'protein' 1 'protein' 25. . 'mg/ml' 4 'protein' 2 'Tris HCl' 20. . 'millimolar' 4 'protein' 3 'NaCl' 0.2 . 'molar' 4 'precipitant' 1 'PEG 4000' 12.5 . 'percent_weight_by_volume' 4 'precipitant' 2 'MES' 0.1 . 'molar' Example 1 - en_ inclusive_groupexptl_group_p12y:,:pdbx_exptl_crystal_grow_comp:exptl_crystal:1pdbx_exptl_crystal_grow_comp:pdbx_exptl_crystal_grow_sol:2......Z˜[˜\˜]˜^˜_˜`˜a˜b˜c˜° Data items in the PDBX_EXPTL_CRYSTAL_GROW_SOL category record details about the solutions that were 'mixed' to produce the crystal. note#'_pdbx_exptl_crystal_grow_sol.sol_id_pdbx_exptl_crystal_grow_sol.crystal_id_oL loop_ _pdbx_exptl_crystal_grow_sol.crystal_id _pdbx_exptl_crystal_grow_sol.sol_id _pdbx_exptl_crystal_grow_sol.volume _pdbx_exptl_crystal_grow_sol.volume_units _pdbx_exptl_crystal_grow_sol.pH 1 'protein' 0.5 'microliter' 7.5 1 'precipitant' 0.5 'microliter' 7.3 1 'reservoir' 0.5 'milliliter' 7.3 Example 1eg inclusive_groupexptl_group u1 th+pdbx_exptl_crystal_grow_sol:exptl_crystal:1s.o b. toe˜f˜g˜h˜i˜j˜k˜l˜m˜n˜q Data items in the pdbx_exptl_pd record information about powder sample preparations.y_snod__pdbx_exptl_pd.entry_ide inclusive_grouppdbx_groupx_e1_gepdbx_exptl_pd:entry:1 11. .ityp˜q˜r˜s˜t˜u˜v˜w˜« Data items in the PDBX_FEATURE_ASSEMBLY category records information about properties pertaining to this structural assembly._nood_pdbx_feature_assembly.idbx_j loop_ _pdbx_feature_assembly.id _pdbx_feature_assembly.assembly_id _pdbx_feature_assembly.feature_name _pdbx_feature_assembly.feature _pdbx_feature_assembly.feature_type _pdbx_feature_assembly.feature_assigned_by _pdbx_feature_assembly.feature_citation_id 1 b1 'biological process' 'nitrogen metabolism' value GO GO == Example 1 - Biological process for functional assembly era inclusive_grouppdbx_grouppdbx_erf_group 1232 #pdbx_feature_assembly:citation:1pdbx_feature_assembly:software:2pdbx_feature_assembly:struct_biol:3p..._...y˜z˜{˜|˜}˜~˜˜€˜˜‚˜¦ Data items in the PDBX_FEATURE_DOMAIN category records information about properties pertaining to this structure domain._cnopd_pdbx_feature_domain.id_h loop_ _pdbx_feature_domain.id _pdbx_feature_domain.domain_id _pdbx_feature_domain.feature_name _pdbx_feature_domain.feature _pdbx_feature_domain.feature_type _pdbx_feature_domain.feature_assigned_by _pdbx_feature_domain.feature_citation_id 1 'd1kipa_' class 'All beta proteins' value SCOP scop 2 'd1kipa_' fold 'Immunoglobulin-like beta-sandwich' value SCOP scop 3 'd1kipa_' superfamily 'Immunoglobulin' value SCOP scop 4 'd1kipa_' family 'V set domains (antibody variable domain-like)' value SCOP scop 5 'd1kipa_' domain 'Immunoglobulin light chain kappa variable domain' value SCOP scop 6 'd1kipa_' species 'Mouse (Mus musculus), cluster 4' value SCOP scop < Example 1 - SCOP data for PDB Entry 1KIP domain d1kipa_ inclusive_grouppdbx_grouppdbx_erf_group123!pdbx_feature_domain:citation:1pdbx_feature_domain:pdbx_domain:2pdbx_feature_domain:software:3con... ...t„˜…˜†˜‡˜ˆ˜‰˜Š˜‹˜Œ˜˜¤ Data items in the PDBX_FEATURE_ENTRY category records information about properties pertaining to this structure entry.noen_pdbx_feature_entry.idx_Ÿ loop_ _pdbx_feature_entry.id _pdbx_feature_entry.feature_name _pdbx_feature_entry.feature _pdbx_feature_entry.feature_type _pdbx_feature_entry.feature_assigned_by _pdbx_feature_entry.feature_citation_id 1 'molecular function' 'DNA binding activity' value GO GO 2 'biological process' 'regulation of transcription, DNA-dependent' value GO GO- Example 1 - Gene Ontology data by entry ins inclusive_grouppdbx_grouppdbx_erf_group 12tipdbx_feature_entry:citation:1pdbx_feature_entry:software:2tr..ty..d.˜˜‘˜’˜“˜”˜•˜–˜—˜˜˜¶ Data items in the PDBX_FEATURE_MONOMER category records information about properties pertaining to particular monomers in this structure._gnoen_pdbx_feature_monomer.id( loop_ _pdbx_feature_monomer.id _pdbx_feature_monomer.label_alt_id _pdbx_feature_monomer.label_asym_id _pdbx_feature_monomer.label_comp_id _pdbx_feature_monomer.label_seq_id _pdbx_feature_monomer.feature_name _pdbx_feature_monomer.feature _pdbx_feature_monomer.feature_type _pdbx_feature_monomer.feature_assigned_by _pdbx_feature_monomer.feature_citation_id 1 . A ASP 1 'SASA' 129.4 value POPS pops 1 . A ILE 2 'SASA' 35.5 value POPS pops 1 . A VAL 3 'SASA' 87.2 value POPS pops Example 1 -  inclusive_grouppdbx_grouppdbx_erf_group123 pdbx_feature_monomer:atom_site:1pdbx_feature_monomer:citation:2pdbx_feature_monomer:software:3de...a...yš˜›˜œ˜˜ž˜Ÿ˜ ˜¡˜¢˜£˜¶ Data items in the PDBX_FEATURE_SEQUENCE_RANGE category records information about properties pertaining to this structure sequence_range. anoct_pdbx_feature_sequence_range.id- loop_ _pdbx_feature_sequence_range.id _pdbx_feature_sequence_range.seq_range_id _pdbx_feature_sequence_range.feature_name _pdbx_feature_sequence_range.feature _pdbx_feature_sequence_range.feature_type _pdbx_feature_sequence_range.feature_assigned_by _pdbx_feature_sequence_range.feature_software_id 1 H1 'secondary structure' '4-helix (alpha-helix)' value DSSP DSSP 2 T1 'secondary structure' 'hydrogen-bonded turn in beta-ladder' value DSSP DSSPolu> Example 1 - Secondary structure computed by program DSSP.es inclusive_grouppdbx_grouppdbx_erf_groupp123i&1&pdbx_feature_sequence_range:citation:1pdbx_feature_sequence_range:pdbx_sequence_range:2pdbx_feature_sequence_range:software:3itr...l...m¥˜¦˜§˜¨˜©˜ª˜«˜¬˜­˜®˜™ Data items in the PDBX_HELICAL_SYMMETRY category record details about the helical symmetry group associated with this entry.˜no_pdbx_helical_symmetry.entry_ids« _pdbx_helical_symmetry.entry_id '1ABC' _pdbx_helical_symmetry.number_of_operations 35 _pdbx_helical_symmetry.rotation_per_n_subunits 131.84 _pdbx_helical_symmetry.rise_per_n_subunits 6.10 _pdbx_helical_symmetry.n_subunits_divisor 1 _pdbx_helical_symmetry.dyad_axis no _pdbx_helical_symmetry.circular_symmetry 1. Example 1 - sta inclusive_groupsymmetry_grouppdbx_groupg1xptpdbx_helical_symmetry:entry:1pro. 1 .' °˜±˜²˜³˜´˜µ˜¶˜·˜¸˜¹˜: This section provides a tabulation of constraint data. ' noip_pdbx_nmr_constraints.entry_idntœ loop_ _pdbx_nmr_constraints.entry_id _pdbx_nmr_constraints.NOE_constraints_total _pdbx_nmr_constraints.NOE_intraresidue_total_count _pdbx_nmr_constraints.NOE_sequential_total_count _pdbx_nmr_constraints.NOE_medium_range_total_count _pdbx_nmr_constraints.NOE_long_range_total_count _pdbx_nmr_constraints.protein_phi_angle_constraints_total_count 1ABC 4458 1144 272 1004 1356 96« This example uses the data from the MCP-1 structure determination. Remember this is a dimer so there are intersubunit constraints as well as intrasubunit constraints.l inclusive_grouppdbx_grouprys1pdbx_nmr_constraints:entry:1.al_.x_e»˜¼˜½˜¾˜¿˜À˜Á˜Â˜Ã˜Ä˜b Experimental details of the NMR study that have not been described elsewhere in this deposition.5 note_pdbx_nmr_details.entry_id'm inclusive_grouppdbx_group.5 1itepdbx_nmr_details:entry:1.ncl.upeƘǘȘɘʘ˘̘͘¬ This category contains the information that describes the ensemble of deposited structures. If only an average structure has been deposited skip this section. no _pdbx_nmr_ensemble.entry_id9 loop_ _pdbx_nmr_ensemble.entry_id _pdbx_nmr_ensemble.conformers_calculated_total_number _pdbx_nmr_ensemble.conformers_submitted_total_number _pdbx_nmr_ensemble.conformer_selection_criteria _pdbx_nmr_ensemble.representative_conformer 1ABC 40 20 'structures with the least restraint violations' 1pro0This example uses the data from the MCP-1 study. inclusive_grouppdbx_grouptur1y.ipdbx_nmr_ensemble:entry:1_fe.emb. ϘИјҘӘԘ՘֘טؘ` Structural statistics are derived from molecular dynamics and simulated annealing programs. nobl_pdbx_nmr_ensemble_rms.entry_id_z loop_ _pdbx_nmr_ensemble_rms.entry_id _pdbx_nmr_ensemble_rms.residue_range_begin _pdbx_nmr_ensemble_rms.chain_range_begin _pdbx_nmr_ensemble_rms.residue_range_end _pdbx_nmr_ensemble_rms.chain_range_end _pdbx_nmr_ensemble_rms.atom_type _pdbx_nmr_ensemble_rms.distance_rms_dev _pdbx_nmr_ensemble_rms.distance_rms_dev_error 1ABC 5 A 69 A 'all heavy atoms' 0.22 0.06½ This example is derived from the MCP-1 structure calculation statistics. For this structure the statistics were calculated over residues 5-69 for both the monomer and dimer . pe inclusive_grouppdbx_group 1._cpdbx_nmr_ensemble_rms:entry:1ain..p_ ژۘܘݘޘߘà˜á˜â˜ã˜Î In this section, enter information on those experiments that were used to generate constraint data. For each NMR experiment indicate which sample and which sample conditions were used for the experiment.d1noas_pdbx_nmr_exptl.experiment_id_pdbx_nmr_exptl.conditions_id_pdbx_nmr_exptl.solution_idike= loop_ _pdbx_nmr_exptl.experiment_id _pdbx_nmr_exptl.solution_id _pdbx_nmr_exptl.conditions_id _pdbx_nmr_exptl.type 1 3 1 '3D_15N-separated_NOESY' 2 1 1 '3D_13C-separated_NOESY' 3 1 2 '4D_13C/15N-separated_NOESY' 4 1 1 '4D_13C-separated_NOESY' 5 1 1 '3D_15N-separated_ROESY' 6 3 1 '3D_13C-separated_ROESY'oma- This example was taken from the MCP-1 study.ipa inclusive_grouppdbx_groupluså˜æ˜ç˜è˜é˜ê˜š The chemical constituents of each NMR sample. Each sample is identified by a number and each component in the sample is identified by name. n:nopd" _pdbx_nmr_exptl_sample.solution_id_pdbx_nmr_exptl_sample.component  loop_ _pdbx_nmr_exptl_sample.solution_id _pdbx_nmr_exptl_sample.component _pdbx_nmr_exptl_sample.concentration _pdbx_nmr_exptl_sample.concentration_units _pdbx_nmr_exptl_sample.isotopic_labeling 1 MCP-1 2 'mM' 'U-15N,13C' 1 H2O 90 '%' . 1 D2O 10 '%' . loop_ _pdbx_nmr_exptl_sample.solution_id _pdbx_nmr_exptl_sample.component _pdbx_nmr_exptl_sample.concentration _pdbx_nmr_exptl_sample.concentration_units _pdbx_nmr_exptl_sample.isotopic_labeling 2 MCP-1 1 'mM' 'U-50% 15N' 2 H2O 90 '%' . 2 D2O 10 '%' .1 ·¶ Example 1 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. Example 2 This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. inclusive_grouppdbx_groupì˜í˜î˜ï˜ð˜ñ˜u The experimental conditions used to for each sample. Each set of conditions is identified by a numerical code. icuno /_pdbx_nmr_exptl_sample_conditions.conditions_id) loop_ _pdbx_nmr_exptl_sample_conditions.conditions_id _pdbx_nmr_exptl_sample_conditions.temperature _pdbx_nmr_exptl_sample_conditions.pressure _pdbx_nmr_exptl_sample_conditions.pH _pdbx_nmr_exptl_sample_conditions.ionic_strength 1 298 ambient 7 '25mM NaCl' 2 298 ambient 3 '25mM NaCl'e 3 This example was taken from a pH stability study. o inclusive_grouppdbx_groupturó˜ô˜õ˜ö˜÷˜ø˜Ú The final force constants, including units, employed for the various experimental constraints, covalent geometry constraints, and the non-bonded interaction terms in the target function used for simulated annealing.nobx"_pdbx_nmr_force_constants.entry_idonð _pdbx_nmr_force_constants.entry_id 1ABC _pdbx_nmr_force_constants.exptl_distance_term 30. _pdbx_nmr_force_constants.exptl_distance_term_units 'kcal/mol/A**2' _pdbx_nmr_force_constants.exptl_torsion_angles_term 200. _pdbx_nmr_force_constants.exptl_torsion_angles_term_units 'kcal/mol/rad**2' _pdbx_nmr_force_constants.exptl_J_coupling_term 1. _pdbx_nmr_force_constants.exptl_J_coupling_term_units 'kcal/mol/Hz**2' _pdbx_nmr_force_constants.exptl_13C_shift_term 0.5 _pdbx_nmr_force_constants.exptl_13C_shift_term_units 'kcal/mol/ppm**2' _pdbx_nmr_force_constants.exptl_1H_shift_term 7.5 _pdbx_nmr_force_constants.exptl_1H_shift_term_units 'kcal/mol/ppm**2' _pdbx_nmr_force_constants.covalent_geom_bond_term 1000. _pdbx_nmr_force_constants.covalent_geom_bond_term_units 'kcal/mol/A**2' _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_type 4. _pdbx_nmr_force_constants.non-bonded_inter_van_der_Waals_term_units 'kcal/mol/A**4'÷ This example is taken from a study of BAF, a dimeric DNA binding protein. The final force constants in the target function used for simulated annealing are: Experimental Constraint terms: Distance (NOE,H-bonds), Torsion angles, J coupling, 13C shifts, 1H shifts, Dipolar coupling, D isotope shifts Covalent Geometry Constraint terms: Bond lengths, Angles, Impropers Non-bonded Interaction terms: van der Waals, Type of van der Waals term, Conformational database potential, Radius of gyration.r inclusive_grouppdbx_group _1cal pdbx_nmr_force_constants:entry:1._he.metú˜û˜ü˜ý˜þ˜ÿ˜™™™™Q Describe the method and details of the refinement of the deposited structure.nclnops_pdbx_nmr_refine.entry_idxpt_ loop_ _pdbx_nmr_refine.entry_id _pdbx_nmr_refine.method 1ABC 'torsion angle dynamics'2 This example is drawn from the MCP-1 structure.ul inclusive_grouppdbx_groupoip1pdbpdbx_nmr_refine:entry:1. lo.dbx™™™™ ™ ™ ™ ™ ™™Î An average structure is often calculated in addition to the ensemble, or one of the ensemble is selected as a representative structure. This section describes selection of the representative structure.otno !_pdbx_nmr_representative.entry_idons® _pdbx_nmr_representative.entry_id 1ABC _pdbx_nmr_representative.conformer_id 15 _pdbx_nmr_representative.selection_criteria 'lowest energy'ub2 This example is drawn from the MCP-1 structure. inclusive_grouppdbx_group1pdbx_nmr_representative:entry:1..˜™™™™™™™™™™O Complete description of each NMR sample, including the solvent system used.dno5 $_pdbx_nmr_sample_details.solution_id loop_ _pdbx_nmr_sample_details.solution_id _pdbx_nmr_sample_details.solvent_system _pdbx_nmr_sample_details.contents 1 MCP-1 '2 mM U-15N,13C, H2O 90 %, D2O 10 %' 2 MCP-1 '1 mM U-50% 15N, MCP-1 1 mM U-50% 13C, H2O 90 %, D2O 10 %' 3 MCP-1 '2 mM U-15N, H2O 90 %, D2O 10 %'ly ¦ This example was taken from the study of MCP-1 which is a dimer under the conditions studied. Three solutions with different isotope compositions were studied. em inclusive_grouppdbx_groupr ™™™™™ ™ó Description of the software that was used for data collection, data processing, data analysis, structure calculations and refinement. The description should include the name of the software, the author of the software and the version used.uno_pdbx_nmr_software.ordinaly:` loop_ _pdbx_nmr_software.ordinal _pdbx_nmr_software.name _pdbx_nmr_software.authors _pdbx_nmr_software.version _pdbx_nmr_software.classification 1 UXNMR Bruker 940501.3 'collection' 2 FELIX Hare 1.1 'processing' 3 ANSIG Kraulis 3.0 'data analysis' 4 X-PLOR Brunger 3.8 'structure calculation'= This example describes the software used in the MCP-1 study._nm inclusive_grouppdbx_groupnmr"™#™$™%™&™'™R The details about each spectrometer used to collect data for this deposition.22no&_pdbx_nmr_spectrometer.spectrometer_idtr£ loop_ _pdbx_nmr_spectrometer.spectrometer_id _pdbx_nmr_spectrometer.type _pdbx_nmr_spectrometer.field_strength 1 'Bruker AMX' 600 2 'Bruker AMX' 500rH The instruments described here are the ones used for the MCP-1 studies. inclusive_grouppdbx_group˜)™*™+™,™-™.™x The PDBX_NONPOLY_SCHEME category provides residue level nomenclature mapping for non-polymer entities.no s _pdbx_nonpoly_scheme.asym_id_pdbx_nonpoly_scheme.ndb_seq_num› loop_ _pdbx_nonpoly_scheme.asym_id _pdbx_nonpoly_scheme.entity_id _pdbx_nonpoly_scheme.mon_id _pdbx_nonpoly_scheme.ndb_seq_num _pdbx_nonpoly_scheme.pdb_seq_num _pdbx_nonpoly_scheme.auth_seq_num _pdbx_nonpoly_scheme.pdb_mon_id _pdbx_nonpoly_scheme.auth_mon_id _pdbx_nonpoly_scheme.pdb_strand_id _pdbx_nonpoly_scheme.pdb_ins_code C 3 HOH 100 100 100 HOH HOH C .a Example 1 - ta inclusive_groupstruct_grouppdbx_groupupp1luspdbx_nonpoly_scheme:atom_site:1..0™1™2™3™4™5™6™7™8™9™& Record details about each phasing set: (Note: the phasing set is different from data set. for example: if there are three data sets, the inflection point (IP), the peak (PK) and the high remote (HR), the combination of the phasing set will be IP_iso, PK_iso (the isomorphous repleacement with HR as 'native'), IP_ano, PK_ano and HR_ano (the anomalous difference with itself). Therefore, there are five set used for phasing. bxno_s_pdbx_phasing_MAD_set.id, loop_ _pdbx_phasing_MAD_set.id _pdbx_phasing_MAD_set.d_res_low _pdbx_phasing_MAD_set.d_res_high _pdbx_phasing_MAD_set.reflns_acentric _pdbx_phasing_MAD_set.reflns_centric _pdbx_phasing_MAD_set.R_cullis_acentric _pdbx_phasing_MAD_set.R_cullis_centric ISO_1 22.60 2.00 5387 471 0.000 0.000 ISO_2 22.60 2.00 5365 469 0.803 0.718 ISO_3 22.60 2.00 5317 460 0.658 0.500 ANO_1 22.60 2.00 5278 0 0.841 0.000 ANO_2 22.60 2.00 5083 0 0.649 0.000 ANO_3 22.60 2.00 5329 0 0.829 0.000 $ Example 1 - three wavelengths  inclusive_grouppdbx_groupphasing_grouped;™<™=™>™?™@™` The same as category pdbx_phasing_MAD_set, but broken into shells. no_n%&_pdbx_phasing_MAD_set_shell.id_pdbx_phasing_MAD_set_shell.d_res_low_pdbx_phasing_MAD_set_shell.d_res_highs.pi loop_ _pdbx_phasing_MAD_set_shell.id _pdbx_phasing_MAD_set_shell.d_res_low _pdbx_phasing_MAD_set_shell.d_res_high _pdbx_phasing_MAD_set_shell.reflns_acentric _pdbx_phasing_MAD_set_shell.reflns_centric _pdbx_phasing_MAD_set_shell.R_cullis_acentric _pdbx_phasing_MAD_set_shell.R_cullis_centric _pdbx_phasing_MAD_set_shell.power_acentric _pdbx_phasing_MAD_set_shell.power_centric ISO_1 22.60 7.77 64 23 0.000 0.000 0.000 0.000 ISO_1 7.77 5.67 130 32 0.000 0.000 0.000 0.000 ISO_1 5.67 4.68 182 27 0.000 0.000 0.000 0.000 ISO_1 4.68 4.07 207 24 0.000 0.000 0.000 0.000 ANO_1 22.60 7.77 62 0 0.610 0.000 1.804 0.000 ANO_1 7.77 5.67 129 0 0.532 0.000 2.382 0.000 ANO_1 5.67 4.68 178 0 0.673 0.000 1.858 0.000 ANO_1 4.68 4.07 204 0 0.755 0.000 1.605 0.000 # .........sta3 Example 1 - three wavelengths (SHARP example)p inclusive_grouppdbx_groupphasing_groups B™C™D™E™F™G™[ record the details (coordinates etc.) of anomalous scatters. _no _pdbx_phasing_MAD_set_site.id_nmË loop_ _pdbx_phasing_MAD_set_site.id _pdbx_phasing_MAD_set_site.atom_type_symbol _pdbx_phasing_MAD_set_site.Cartn_x _pdbx_phasing_MAD_set_site.Cartn_y _pdbx_phasing_MAD_set_site.Cartn_z _pdbx_phasing_MAD_set_site.b_iso _pdbx_phasing_MAD_set_site.occupancy 1 SE 25.9407 -0.103471 17.4094 15.2561 1 2 SE 30.6534 6.62359 9.93063 12.9102 1 3 SE -3.26506 15.5546 53.9529 30.5239 1 # .......t* Example 1 - anomalous scatters is See_ inclusive_grouppdbx_groupphasing_group I™J™K™L™M™N™8 Data items in the PDBX_PHASING_MAD_SHELL category record details about the phasing of the structure, when methods involving multiple anomalous dispersion techniques are involved (note: the values are overall, but broken down into shells of resolution) noop!"_pdbx_phasing_MAD_shell.d_res_low_pdbx_phasing_MAD_shell.d_res_higho× loop_ _pdbx_phasing_MAD_shell.d_res_low _pdbx_phasing_MAD_shell.d_res_high _pdbx_phasing_MAD_shell.reflns_acentric _pdbx_phasing_MAD_shell.fom_acentric _pdbx_phasing_MAD_shell.reflns_centric _pdbx_phasing_MAD_shell.fom_centric 22.60 7.77 64 0.886 23 0.641 7.77 5.67 132 0.863 32 0.642 5.67 4.68 182 0.842 27 0.737 4.68 4.07 209 0.789 24 0.682 4.07 3.65 246 0.772 27 0.633 3.65 3.34 260 0.752 31 0.700 . Example 1 - ne. inclusive_grouppdbx_groupphasing_groups P™Q™R™S™T™U™u Data items in the PDBX_PHASING_MR category record details about molecular replacement. no_pdbx_phasing_MR.entry_idtruš _pdbx_phasing_MR.entry_id ABC001 _pdbx_phasing_MR.method_rotation 'real-space rotation search' _pdbx_phasing_MR.d_res_high_rotation 3.8 _pdbx_phasing_MR.d_res_low_rotation 13.0 _pdbx_phasing_MR.sigma_F_rotation 1.0 _pdbx_phasing_MR.reflns_percent_rotation 97.8 _pdbx_phasing_MR.method_translation 'gerneral using PC-refinement= e2e2' _pdbx_phasing_MR.d_res_high_translation 4.0 _pdbx_phasing_MR.d_res_low_translation 15.0 _pdbx_phasing_MR.sigma_F_translation 0 _pdbx_phasing_MR.reflns_percent_translation 97.7 _pdbx_phasing_MR.correlation_coeff_Fo_to_Fc 0.586 _pdbx_phasing_MR.packing 0.3086@ Example 1 - molecular replacement example from program CNS. inclusive_grouppdbx_groupphasing_groupol1pdbx_phasing_MR:phasing_set:1.so. _.samW™X™Y™Z™[™\™]™^™_™`™s Data items in the PDBX_PHASING_DM category record details about density modification 1no5N_pdbx_phasing_dm.entry_id Th? _pdbx_phasing_dm.entry_id ABC001 _pdbx_phasing_dm.fom_acentric 0.85 _pdbx_phasing_dm.fom_centric 0.79 _pdbx_phasing_dm.fom 0.85 _pdbx_phasing_dm.reflns_acentric 11351 _pdbx_phasing_dm.reflns_centric 1135 _pdbx_phasing_dm.reflns 12486 l2 Example 1 - density modification from resolveat inclusive_grouppdbx_groupphasing_groupheb™c™d™e™f™g™ Data items in the PDBX_PHASING_DM_SHELL category record details about density modification in resolution shell.warno  !_pdbx_phasing_dm_shell.d_res_low_pdbx_phasing_dm_shell.d_res_higher h loop_ _pdbx_phasing_dm_shell.d_res_low _pdbx_phasing_dm_shell.d_res_high _pdbx_phasing_dm_shell.reflns _pdbx_phasing_dm_shell.fom _pdbx_phasing_dm_shell.delta_phi_final 100.00 7.73 502 0.879 24.7 7.73 6.24 506 0.857 29.2 6.24 5.50 504 0.838 29.2 5.50 5.02 502 0.851 25.3 5.02 4.67 503 0.831 22.7 # ....... 1 Example 1 - density modification with shells d inclusive_grouppdbx_groupphasing_group.si™j™k™l™m™n™• Data items in the PDBX_POINT_SYMMETRY category record details about the point symmetry group associated with this entry.ribnoe _pdbx_point_symmetry.entry_id˜ _pdbx_point_symmetry.entry_id 1ABC _pdbx_point_symmetry.Schoenflies_symbol I _pdbx_point_symmetry.H-M_notation 532 Example 1 -  inclusive_groupsymmetry_grouppdbx_group1_nopdbx_point_symmetry:entry:1c.seq.p™q™r™s™t™u™v™w™x™y™u The PDBX_POLY_SEQ_SCHEME category provides residue level nomenclature mapping for polymer entities.m noon_pdbx_poly_seq_scheme.asym_id_pdbx_poly_seq_scheme.entity_id_pdbx_poly_seq_scheme.seq_id_pdbx_poly_seq_scheme.mon_id’ loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 DC 1 1 1 DC DC A . A 1 2 DG 2 2 2 DG DG A . A 1 3 DT 3 3 3 DT DT A . A 1 4 DA 4 4 4 DA DA A . A 1 5 DC 5 5 5 DC DC A . A 1 6 DG 6 6 6 DG DG A .en* Example 1 - based on NDB entry DDFB25_a inclusive_groupstruct_grouppdbx_groupce 12Th&"pdbx_poly_seq_scheme:entity_poly_seq:1pdbx_poly_seq_scheme:struct_asym:2..MA..{™|™}™~™™€™™‚™ƒ™„™ª This category provides a placeholder for pre-release sequence information. After release this category should be discarded.ulnoic_pdbx_prerelease_seq.entity_idenß loop_ _pdbx_prerelease_seq.entity_id _pdbx_prerelease_seq.seq_one_letter_code 1 'GKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGAAFNVEFD' 2 'HKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNN'2? 53 inclusive_groupentity_grouppdbx_groupave1pdbx_prerelease_seq:entity:1.gro.™†™‡™ˆ™‰™Š™‹™Œ™™Ž™™] Describes the origin of the experimental data used in this entry.no_pdbx_re_refinement.entry_id­ _pdbx_re_refinement.entry_id 1ABC _pdbx_re_refinement.citation_id 2 _pdbx_re_refinement.details 'Re-refinement of data from entry 1ABC'low Example 1 - et_ inclusive_groupentry_groupD_‘™’™“™”™•™–™„ Data items in the PDBX_REFERENCE_ENTITY category records reference information about small polymer molecules.nowe_pdbx_reference_entity.id_seò _pdbx_reference_entity.id 1 _pdbx_reference_entity.name THIOSTREPTON _pdbx_reference_entity.type macrolide _pdbx_reference_entity.formula "C72 H85 N19 O18 S5" _pdbx_reference_entity.formula_weight 1664.83 # _reference_entity.pdbx_description ; Thiostrepton complex bacterial natural product containing thiazole rings that's used as a topical veterinary antibiotic and also has promising antimalarial and anticancer activity first isolated from bacteria in 1955, thiostrepton has an unusual type of antibiotic activity: It disables protein biosynthesis by binding to ribosomal RNA and one of its associated proteins and interacts directly with 23S rRNA nucleotides 1067A and 1095A ; _reference_entity.details ; Thiostrepton is a macrocyclic antibiotic incorporating thiazoles and other atypical amino acids. Patented in 1961, thiostrepton has been used as an antibiotic and acts by binding to ribosomes to prevent the binding of the EF-G elongation factor and GTP to the 50S riobsomal subunit. Thiostrepton is an inducer of tipA, a gene that controls the bacterial transcription regulators, TipAL and TipAS, members of the MerR proteins that are central regulators in multidrug resistance. Closely related to siomycin, a recently discovered inhibitor of oncogenic transcription factor - FoxM1. The thiostrepton-resistant gene is also commonly used as a selective marker for recombinant DNA/plasmid technologies. ;  Example: 1 Thiostreptonn m inclusive_grouppdbx_group ˜™™™š™›™œ™™œ Data items in the PDBX_REFERENCE_ENTITY_ANNOTATION category specify additional annotation relevant to the molecular entities. no+&&_pdbx_reference_entity_annotation.entity_id_pdbx_reference_entity_annotation.type_pdbx_reference_entity_annotation.text 3 _pdbx_reference_entity_annotation.entity_id 1 _pdbx_reference_entity_annotation.type 'molecular function' _pdbx_reference_entity_annotation.text 'antigen binding' _pdbx_reference_entity_annotation.support ; Experimentally verified with fluroescent antigen using flow cytometry ;  Example 1 -  inclusive_grouppdbx_groupnclŸ™ ™¡™¢™£™¤™Ÿ Data items in the PDBX_REFERENCE_ENTITY_COMPONENTS category records sequence of components from which this entity could be built.no+'_pdbx_reference_entity_components.entity_id_pdbx_reference_entity_components.namespd² loop_ _pdbx_reference_entity_components.entity_id _pdbx_reference_entity_components.name 1 "ACE DLY GLY DAL DCY DAS DTY DPR DGL DTR DGN DTR DLE DCY DAL DAL NH2"ti Example: 1s inclusive_grouppdbx_group ¦™§™¨™©™ª™«™F Additional features associated with the reference entity.g_noow(#$%_pdbx_reference_entity_feature.entity_id_pdbx_reference_entity_feature.type_pdbx_reference_entity_feature.value_pdbx_reference_entity_feature.source loop_ _pdbx_reference_entity_feature.entity_id _pdbx_reference_entity_feature.type _pdbx_reference_entity_feature.value _pdbx_reference_entity_feature.source 1 'ENZYME INHIBITED' 'ASPARTIC PROTEINASE' PDB 1 'FUNCTION' 'Transistion-state analogue inhibitor' PDB 1 'STRUCTURE IMAGE URL' 'http://journals.iucr.org/00X.jpg' IUCRati Example 1 - pdb inclusive_grouppdbx_group_pd­™®™¯™°™±™²™å Data items in the PDBX_REFERENCE_ENTITY_POLY category record details about the polymer, such as the type of the polymer, the number of monomers and whether it has nonstandard features. no l%_pdbx_reference_entity_poly.entity_id fr: loop_ _pdbx_reference_entity_poly.entity_id _pdbx_reference_entity_poly.type _pdbx_reference_entity_poly.nstd_chirality _pdbx_reference_entity_poly.nstd_linkage _pdbx_reference_entity_poly.nstd_monomer _pdbx_reference_entity_poly.number_of_monomers 1 peptide-like no yes yes 8he" Example 1 - ig inclusive_grouppdbx_groupg_d´™µ™¶™·™¸™¹™† Data items in the PDBX_REFERENCE_ENTITY_POLY_SEQ category specify the sequence of monomers in a polymer. 3 no 0)#&_pdbx_reference_entity_poly_seq.entity_id_pdbx_reference_entity_poly_seq.num_pdbx_reference_entity_poly_seq.mon_idxaË loop_ _pdbx_reference_entity_poly_seq.entity_id _pdbx_reference_entity_poly_seq.num _pdbx_reference_entity_poly_seq.mon_id 1 1 PRO 1 2 GLN 1 3 ILE 1 4 THR 1 5 LEUS" Example 1 -  inclusive_grouppdbx_groupoci»™¼™½™¾™¿™À™— Data items in the PDBX_REFERENCE_ENTITY_SRC_NAT category record details of the source from which the entity was obtained.tno (_pdbx_reference_entity_src_nat.entity_idµ loop_ _pdbx_reference_entity_src_nat.entity_id _pdbx_reference_entity_src_nat.organism_scientific _pdbx_reference_entity_src_nat.strain 1 'Mus musculus' .he  Example 1 - gor inclusive_grouppdbx_group ™ÙęřƙǙ… Data items in the PDBX_REFERENCE_ENTITY_SYNONYMS category records synonym names for reference entities. lonodb)$_pdbx_reference_entity_synonyms.entity_id_pdbx_reference_entity_synonyms.namesequ loop_ _pdbx_reference_entity_synonyms.entity_id _pdbx_reference_entity_synonyms.name 1 thiostreptonly_ Example: 1  inclusive_grouppdbx_group əʙ˙̙͙Ιû Data items in the PDBX_REFINE category record details about additional structure refinement parameters which are needed to complete legacy REMARK 3 refinement templates in PDB format files. no _pdbx_refine.entry_id_pdbx_refine.pdbx_refine_id  _pdbx_refine.entry_id ABC001 _pdbx_refine.pdbx_refine_id 'x-ray' _pdbx_refine.R_factor_all_4sig_cutoff 0.174 _pdbx_refine.R_factor_obs_4sig_cutoff 0.169 _pdbx_refine.number_reflns_obs_4sig_cutoff 1263 _pdbx_refine.free_R_factor_4sig_cutoff 0.216 _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff 164 _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff 1.29 re> Example 1 - PDB placeholders for refinement program SHELX 1 inclusive_grouprefine_grouppdbx_groupILN12 pdbx_refine:entry:1pdbx_refine:refine:22....clЙљҙәԙՙ֙יؙٙK Auxilary parameter and topology files used in refinement.no$_pdbx_refine_aux_file.serial_no_pdbx_refine_aux_file.pdbx_refine_idu _pdbx_refine_aux_file.serial_no 1 _pdbx_refine_aux_file.pdbx_refine_id 'x-ray' _pdbx_refine_aux_file.file_name parm_hol.dat _pdbx_refine_aux_file.file_type PARAMETERa?et_ inclusive_grouprefine_grouppdbx_group1™pdbx_refine_aux_file:refine:1. .emsۙܙݙޙߙà™á™â™ã™ä™Ž Data items in the PDBX_REFINE_COMPONENT category record statistics of the final model relative to the density map. _noen#$$#_pdbx_refine_component.label_alt_id_pdbx_refine_component.label_asym_id_pdbx_refine_component.label_comp_id_pdbx_refine_component.label_seq_id _ #-- Example 1 -  inclusive_grouppdbx_grouprefine_groupios1omp!pdbx_refine_component:atom_site:1thi.ing.useæ™ç™è™é™ê™ë™ì™í™î™ï™h Data items in the REFINE_TLS category record details about TLS parameters used in structure refinement. Note that the intention is primarily to describe directly refined TLS parameters, although other methods of obtaining TLS parameters may be covered, see item _pdbx_refine_tls.methodno i_pdbx_refine_tls.id  inclusive_grouprefine_grouppdbx_grouprep1eenpdbx_refine_tls:refine:1.ing.omeñ™ò™ó™ô™õ™ö™÷™ø™É Data items in the PDBX_REFINE_TLS_GROUP category record details about a fragment of a TLS group. Properties of the TLS group are recorded in PDBX_REFINE_TLSorsnoru_pdbx_refine_tls_group.ido s inclusive_grouprefine_grouppdbx_groupic 1234'##pdbx_refine_tls_group:pdbx_refine_tls:1pdbx_refine_tls_group:refine:2pdbx_refine_tls_group:struct_asym:3pdbx_refine_tls_group:struct_asym:4i........ú™û™ü™ý™þ™ÿ™šš9 Details decribing crystallographic twinning._ANnoat_pdbx_reflns_twin.crystal_id_pdbx_reflns_twin.diffrn_id_pdbx_reflns_twin.operatoroE loop_ _pdbx_reflns_twin.diffrn_id _pdbx_reflns_twin.crystal_id _pdbx_reflns_twin.type _pdbx_reflns_twin.operator _pdbx_reflns_twin.fraction _pdbx_reflns_twin.mean_I2_over_mean_I_square _pdbx_reflns_twin.mean_F_square_over_mean_F2 1 1 merohedral 'h,-h-k,-l' .43 1.3 .84bx_ Example 1 - on. inclusive_grouprefln_groupwiššššššO The details about each robotic system used to collect data for this project.no_pdbx_robot_system.id  inclusive_groupprotein_production_grouppdbx_group re š š š š– Data items in the PDBX_SEQUENCE_RANGE category identify the beginning and ending points of polypeptide sequence segments.bxno_e !%&&%%&&%_pdbx_sequence_range.seq_range_id_pdbx_sequence_range.beg_label_alt_id_pdbx_sequence_range.beg_label_asym_id_pdbx_sequence_range.beg_label_comp_id_pdbx_sequence_range.beg_label_seq_id_pdbx_sequence_range.end_label_alt_id_pdbx_sequence_range.end_label_asym_id_pdbx_sequence_range.end_label_comp_id_pdbx_sequence_range.end_label_seq_idû loop_ _pdbx_sequence_range.seq_range_id _pdbx_sequence_range.beg_label_alt_id _pdbx_sequence_range.beg_label_asym_id _pdbx_sequence_range.beg_label_comp_id _pdbx_sequence_range.beg_label_seq_id _pdbx_sequence_range.end_label_alt_id _pdbx_sequence_range.end_label_asym_id _pdbx_sequence_range.end_label_comp_id _pdbx_sequence_range.end_label_seq_id s1 . A PRO 1 . A GLY 29 s2 . D PRO 91 . D GLY 119 T Example 1 - urn inclusive_grouppdbx_grouppdbx_erf_groupe12pdbx_sequence_range:atom_site:1pdbx_sequence_range:atom_site:2.... ššššššššššj Data items in the PDBX_SOLN_SCATTER category record details about a solution scattering experimentnonohe_pdbx_soln_scatter.entry_id_pdbx_soln_scatter.idu loop_ _pdbx_soln_scatter.entry_id _pdbx_soln_scatter.id _pdbx_soln_scatter.type _pdbx_soln_scatter.source_type _pdbx_soln_scatter.source_class _pdbx_soln_scatter.source_beamline _pdbx_soln_scatter.source_beamline_instrument _pdbx_soln_scatter.detector_specific _pdbx_soln_scatter.detector_type _pdbx_soln_scatter.temperature _pdbx_soln_scatter.sample_pH _pdbx_soln_scatter.num_time_frames _pdbx_soln_scatter.concentration_range _pdbx_soln_scatter.buffer_name _pdbx_soln_scatter.mean_guiner_radius _pdbx_soln_scatter.mean_guiner_radius_esd _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration _pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration _pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd _pdbx_soln_scatter.protein_length 1HAQ 1 x-ray 'SRS BEAMLINE 2.1' 'synchrotron' '2.1' . . '500-channel quadrant' 288 . 10 '0.7 - 14' tris 11.1 0.4 4.4 0.2 1.7 0.1 40 1HAQ 2 neutron 'ILL' 'neutron source' . 'D11, D22' . 'area' . . . '0.4 - 9.6' 'PBS in 99.9% D2O' 11.3 0.4 3.9 0.2 1.51 0.06 '37.0 - 39.0' 1HAQ 3 neutron 'ISIS' 'neutron source' 'Pulsed Neutron' 'LOQ' . 'AREA (TIME-OF-FLIGHT)' . . . '3.7, 6.1' 'PBS in 99.9% D2O' 11.7 0.5 . . . . 40.0ce_$ Example 1 - based on PDB entry 1HAQinclusive_groupsolution_scattering_group1y_spdbx_soln_scatter:entry:1lus..Exašššššš š!š"š#š‡ Data items in the PDBX_SOLN_SCATTER_MODEL category record details about the homology model fitting to the solution scatter data. no #_pdbx_soln_scatter_model.id_pdbx_soln_scatter_model.scatter_idreinclusive_groupsolution_scattering_group1nam+pdbx_soln_scatter_model:pdbx_soln_scatter:1y.tit._pd%š&š'š(š)š*š+š,šž Data items in the PDBX_STRUCT_ASSEMBLY category record details about the structural elements that form macromolecular assemblies.EFnory_pdbx_struct_assembly.id} loop_ _pdbx_struct_assembly.id _pdbx_struct_assembly.details 1 ; The icosahedral virus particle. ; PD Example 1 - fil inclusive_groupstruct_grouppdbx_groupx_r.š/š0š1š2š3šO Data items in the PDBX_STRUCT_ASSEMBLY_GEN category record details about the generation of each macromolecular assemblies. The PDBX_STRUCT_ASSEMBLY_GEN data items provide the specifications of the components that constitute that assembly in terms of cartesian transformations. no0.%&)_pdbx_struct_assembly_gen.assembly_id_pdbx_struct_assembly_gen.asym_id_list_pdbx_struct_assembly_gen.oper_expressionþÊ loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.asym_id_list _pdbx_struct_assembly_gen.oper_expression 1 A 1 1 B 1 2 A 2 2 B 2 2 C 2 3 A 3 3 B 3 3 D 3 loop_ _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.asym_id_list _pdbx_struct_assembly_gen.oper_expression 1 'A,B' 1 2 'A,B,C' 2 3 'A,B,D' 3  Example 1 - Example 2 -  inclusive_groupstruct_grouppdbx_groupbx_1 /pdbx_struct_assembly_gen:pdbx_struct_assembly:1e. . 5š6š7š8š9š:š;š<š=š>š? Properties and features of structural assemblies.rnopp"_pdbx_struct_assembly_prop.type_pdbx_struct_assembly_prop.biol_id¼ _pdbx_struct_assembly_prop.biol_id 1 _pdbx_struct_assembly_prop.type ABSA _pdbx_struct_assembly_prop.value 1456.7 _pdbx_struct_assembly_prop.details ' ' Example 1 -  inclusive_groupstruct_groupe@šAšBšCšDšEš~ Data items in the PDBX_STRUCT_ASYM_GEN category record details about the generation of the crystallographic asymmetric unit. The PDBX_STRUCT_ASYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates. no $%_pdbx_struct_asym_gen.entity_inst_id_pdbx_struct_asym_gen.oper_expressionis › loop_ _pdbx_struct_asym_gen.asym_id _pdbx_struct_asym_gen.entity_inst_id _pdbx_struct_asym_gen.oper_expression A A 1 B B 1d Example 1 -  inclusive_groupstruct_grouppdbx_groupsiv12gr."pdbx_struct_asym_gen:pdbx_struct_entity_inst:1pdbx_struct_asym_gen:struct_asym:2....GšHšIšJšKšLšMšNšOšPšœ Data items in the PDBX_STRUCT_CHEM_COMP_DIAGNOSTICS category provides structural diagnostics in chemical components instances.no*_pdbx_struct_chem_comp_diagnostics.ordinalÿ _pdbx_struct_chem_comp_diagnostics.ordinal 1 _pdbx_struct_chem_comp_diagnostics.auth_comp_id Q20 _pdbx_struct_chem_comp_diagnostics.auth_seq_id 10 _pdbx_struct_chem_comp_diagnostics.seq_num . _pdbx_struct_chem_comp_diagnostics.pdb_strand_id Q _pdbx_struct_chem_comp_diagnostics.asym_id Q _pdbx_struct_chem_comp_diagnostics.type 'GEOMETRY' _pdbx_struct_chem_comp_diagnostics.details 'Strained geometry. Long carbonyl bond at C10.'  Example 1 - pdb inclusive_groupstruct_grouppdbx_group_id1x_r-pdbx_struct_chem_comp_diagnostics:atom_site:1dbx.win. RšSšTšUšVšWšXšYšZš[š˜ Data items in the PDBX_STRUCT_CHEM_COMP_FEATURE category provides structural annotations in chemical components instances.no&_pdbx_struct_chem_comp_feature.ordinalí _pdbx_struct_chem_comp_feature.ordinal 1 _pdbx_struct_chem_comp_feature.auth_comp_id Q20 _pdbx_struct_chem_comp_feature.auth_seq_id 10 _pdbx_struct_chem_comp_feature.seq_num . _pdbx_struct_chem_comp_feature.pdb_strand_id Q _pdbx_struct_chem_comp_feature.asym_id Q _pdbx_struct_chem_comp_feature.type 'SECONDARY STRUCTURE' _pdbx_struct_chem_comp_feature.details 'Helix of length 4 beginning at atom position C2A.' seq Example 1 - ang inclusive_groupstruct_grouppdbx_group_id1uen)pdbx_struct_chem_comp_feature:atom_site:1g_l.id_.enc]š^š_š`šašbšcšdšešfš~ Data items in the PDBX_STRUCT_CONN_ANGLE category record the angles in connections between portions of the structure. _ino _pdbx_struct_conn_angle.id_ls loop_ _pdbx_struct_conn_angle.id _pdbx_struct_conn_angle.ptnr1_label_comp_id _pdbx_struct_conn_angle.ptnr1_label_asym_id _pdbx_struct_conn_angle.ptnr1_label_seq_id _pdbx_struct_conn_angle.ptnr1_PDB_ins_code _pdbx_struct_conn_angle.ptnr1_label_atom_id _pdbx_struct_conn_angle.ptnr2_label_comp_id _pdbx_struct_conn_angle.ptnr2_label_asym_id _pdbx_struct_conn_angle.ptnr2_label_seq_id _pdbx_struct_conn_angle.ptnr2_label_atom_id _pdbx_struct_conn_angle.ptnr2_PDB_ins_code _pdbx_struct_conn_angle.ptnr3_label_comp_id _pdbx_struct_conn_angle.ptnr3_label_asym_id _pdbx_struct_conn_angle.ptnr3_label_seq_id _pdbx_struct_conn_angle.ptnr3_label_atom_id _pdbx_struct_conn_angle.ptnr3_PDB_ins_code _pdbx_struct_conn_angle.value 1 ASP A 125 . OD ZN A 500 . ZN HIS A 114 . NE 104.7 2 ASP A 125 . OD ZN A 500 . ZN HIS A 226 . NE 91.3 3 HIS A 114 . NE ZN A 500 . ZN HIS A 226 . NE 120.6 4 ASP A 125 . OD ZN A 500 . ZN HOH A 2041 . O 172.5 5 HIS A 114 . NE ZN A 500 . ZN HOH A 2041 . O 80.0 6 HIS A 226 . NE ZN A 500 . ZN HOH A 2041 . O 91.3 7 ASP A 125 . OD ZN A 500 . ZN HOH A 3001 . O 76.9 8 HIS A 114 . NE ZN A 500 . ZN HOH A 3001 . O 112.3 9 HIS A 226 . NE ZN A 500 . ZN HOH A 3001 . O 127.0 10 HOH A 2041 . O ZN A 500 . ZN HOH A 3001 . O 95.9 11 ASP A 125 . OD ZN A 501 . ZN GLU A 160 . OE 89.8 12 ASP A 125 . OD ZN A 501 . ZN HOH A 3001 . O 95.5 13 GLU A 160 . OE ZN A 501 . ZN HOH A 3001 . O 109.4 14 ASP A 125 . OD ZN A 501 . ZN HIS A 421 . NE 90.4 15 GLU A 160 . OE ZN A 501 . ZN HIS A 421 . NE 111.3 16 HOH A 3001 . O ZN A 501 . ZN HIS A 421 . NE 138.9 17 HOH B 3001 . O ZN B 500 . ZN HIS B 114 . NE 106.4 18 HOH B 3001 . O ZN B 500 . ZN ASP B 125 . OD 100.5 19 HIS B 114 . NE ZN B 500 . ZN ASP B 125 . OD 115.6 20 HOH B 3001 . O ZN B 500 . ZN HIS B 226 . NE 123.2 21 HIS B 114 . NE ZN B 500 . ZN HIS B 226 . NE 123.2 22 ASP B 125 . OD ZN B 500 . ZN HIS B 226 . NE 82.7 23 GLU B 160 . OE ZN B 501 . ZN ASP B 125 . OD 148.6 Example 1 PDB entry 2v8dš inclusive_groupstruct_grouppdbx_grouptem123S"""pdbx_struct_conn_angle:atom_site:1pdbx_struct_conn_angle:atom_site:2pdbx_struct_conn_angle:atom_site:3...s...xhšišjškšlšmšnšošpšqš- Data items in the PDBX_STRUCT_ENTITY_INST category record details about the structural elements in the deposited entry. The entity instance is a method neutral identifier for the observed molecular entities in the deposited coordinate set. rm noul_pdbx_struct_entity_inst.idÖ loop_ _pdbx_struct_entity_inst.id _pdbx_struct_entity_inst.entity_id _pdbx_struct_entity_inst.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme'uc Example 1 - š inclusive_groupstruct_grouppdbx_group1  pdbx_struct_entity_inst:entity:1.cat.ordsštšušvšwšxšyšzš{š|š7 Special features of this structural entry. no p_pdbx_struct_info.type_pdbx_struct_info.value Ì loop_ _pdbx_struct_info.type _pdbx_struct_info.value 'nonpolymer_zero_occupancy_flag' Y 'polymer_zero_occupancy_flag' Y 'multiple_model_flag' Y 'multiple_model_details' 'Model 3 missing ligand ACX' 'nonpolymer_details' 'Disordered ligand geometry for C34 with missing pyridine ring' 'missing atoms in alternate conformations' Y  Example 1 - _pd inclusive_groupstruct_group_~šš€šš‚šƒšv Data items in the PDBX_STRUCT_LEGACY_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry. This category provides a container for matrices used to construct icosahedral assemblies in legacy entries. renotu _pdbx_struct_legacy_oper_list.idÔ _pdbx_struct_legacy_oper_list.id 2 _pdbx_struct_legacy_oper_list.matrix[1][1] 0.247 _pdbx_struct_legacy_oper_list.matrix[1][2] 0.935 _pdbx_struct_legacy_oper_list.matrix[1][3] 0.256 _pdbx_struct_legacy_oper_list.matrix[2][1] 0.929 _pdbx_struct_legacy_oper_list.matrix[2][2] 0.153 _pdbx_struct_legacy_oper_list.matrix[2][3] 0.337 _pdbx_struct_legacy_oper_list.matrix[3][1] 0.276 _pdbx_struct_legacy_oper_list.matrix[3][2] 0.321 _pdbx_struct_legacy_oper_list.matrix[3][3] -0.906 _pdbx_struct_legacy_oper_list.vector[1] -8.253 _pdbx_struct_legacy_oper_list.vector[2] -11.743 _pdbx_struct_legacy_oper_list.vector[3] -1.782 Example 1 - of  inclusive_groupstruct_grouppdbx_group_st…š†š‡šˆš‰šŠš´ Data items in the PDBX_STRUCT_MOD_RESIDUE category list the modified polymer components in the entry and provide some details describing the nature of the modification.no_pdbx_struct_mod_residue.idc  loop_ _pdbx_struct_mod_residue.id _pdbx_struct_mod_residue.auth_asym_id _pdbx_struct_mod_residue.auth_seq_id _pdbx_struct_mod_residue.auth_comp_id _pdbx_struct_mod_residue.PDB_ins_code _pdbx_struct_mod_residue.parent_comp_id _pdbx_struct_mod_residue.details 1 A 66 CRW . ALA "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" 2 A 66 CRW . SER "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" 3 A 66 CRW . GLY "CIRCULARIZED TRI-PEPTIDE CHROMOPHORE" # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -m_c Example 1m10 #pdbx_struct_mod_residue:atom_site:1s.0 .strŒššŽššš‘š’š“š”šò Data items in the PDBX_STRUCT_MSYM_GEN category record details about the generation of the minimal asymmetric unit. For instance, this category can be used to provide this information for helical and point symmetry systems. The PDBX_STRUCT_MSYM_GEN data items provide the specifications of the components that constitute the asymmetric unit in terms of cartesian transformations of deposited coordinates.no $%_pdbx_struct_msym_gen.msym_id_pdbx_struct_msym_gen.entity_inst_id_pdbx_struct_msym_gen.oper_expressionic¬ loop_ _pdbx_struct_msym_gen.msym_id _pdbx_struct_msym_gen.entity_inst_id _pdbx_struct_msym_gen.oper_expression A A 3 B B 4 C B 5 Example 1 - dbx inclusive_groupstruct_grouppdbx_groupstr1com.pdbx_struct_msym_gen:pdbx_struct_entity_inst:1fe._st.Q –š—š˜š™ššš›šœššžšŸšâ Data items in the PDBX_STRUCT_OPER_LIST category describe Cartesian rotation and translation operations required to generate or transform the coordinates deposited with this entry.ucnox__pdbx_struct_oper_list.idstr· _pdbx_struct_oper_list.id 2 _pdbx_struct_oper_list.matrix[1][1] 0.247 _pdbx_struct_oper_list.matrix[1][2] 0.935 _pdbx_struct_oper_list.matrix[1][3] 0.256 _pdbx_struct_oper_list.matrix[2][1] 0.929 _pdbx_struct_oper_list.matrix[2][2] 0.153 _pdbx_struct_oper_list.matrix[2][3] 0.337 _pdbx_struct_oper_list.matrix[3][1] 0.276 _pdbx_struct_oper_list.matrix[3][2] 0.321 _pdbx_struct_oper_list.matrix[3][3] -0.906 _pdbx_struct_oper_list.vector[1] -8.253 _pdbx_struct_oper_list.vector[2] -11.743 _pdbx_struct_oper_list.vector[3] -1.782 _pdbx_struct_oper_list.type 'point symmetry operation'r Example 1 - l_a inclusive_groupstruct_grouppdbx_groupbx_¡š¢š£š¤š¥š¦š¥ Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate deletions in the sequence of the entity described in the referenced database entry.le.no  _pdbx_struct_ref_seq_deletion.idU loop_ _pdbx_struct_ref_seq_deletion.id _pdbx_struct_ref_seq_deletion.details _pdbx_struct_ref_seq_deletion.asym_id _pdbx_struct_ref_seq_deletion.comp_id _pdbx_struct_ref_seq_deletion.db_seq_id _pdbx_struct_ref_seq_deletion.db_code _pdbx_struct_ref_seq_deletion.db_name 1 . A LEU 23 P15456 UNP 1 . A THR 24 P15456 UNP 1 . A GLN 25 P15456 UNP Z Example 1  inclusive_groupstruct_grouppdbx_group 51 3pdbx_struct_ref_seq_deletion:pdbx_poly_seq_scheme:1 .N .001¨š©šªš«š¬š­š®š¯š°š±š™ Data items in the PDBX_STRUCT_REF_SEQ_FEATURE category provide a mechanism for identifying and annotating sequence features.0 .no 8'_pdbx_struct_ref_seq_feature.feature_id à _pdbx_struct_ref_seq_feature.feature_id 1 _pdbx_struct_ref_seq_feature.align_id algn2 _pdbx_struct_ref_seq_feature.beg_auth_mon_id GLU _pdbx_struct_ref_seq_feature.end_auth_mon_id PHE _pdbx_struct_ref_seq_feature.beg_auth_seq_id 10 _pdbx_struct_ref_seq_feature.end_auth_seq_id 14 _pdbx_struct_ref_seq_feature.type 'variant' _pdbx_struct_ref_seq_feature.details ; Special ;  Example 1 - 1 inclusive_groupstruct_group1³š´šµš¶š·š¸š¢ Data items in the PDBX_STRUCT_REF_SEQ_FEATURE_PROP category provide a mechanism for identifying and annotating properties of sequence features.E no ,-_pdbx_struct_ref_seq_feature_prop.feature_id_pdbx_struct_ref_seq_feature_prop.property_idtry= _pdbx_struct_ref_seq_feature_prop.feature_id 1 _pdbx_struct_ref_seq_feature_prop.property_id 1 _pdbx_struct_ref_seq_feature_prop.beg_db_mon_id GLU _pdbx_struct_ref_seq_feature_prop.end_db_mon_id PHE _pdbx_struct_ref_seq_feature_prop.beg_db_seq_id 100 _pdbx_struct_ref_seq_feature_prop.end_db_seq_id 104 _pdbx_struct_ref_seq_feature_prop.type 'VARIABLE_SPLICING' _pdbx_struct_ref_seq_feature_prop.value 'VSP_003456' _pdbx_struct_ref_seq_feature_prop.details ; Special splice at ... ;coo Example 1 - t.  inclusive_groupstruct_groupt1id>pdbx_struct_ref_seq_feature_prop:pdbx_struct_ref_seq_feature:1ti.nti. _pºš»š¼š½š¾š¿šÀšÁšÂšÃš¦ Data items in the PDBX_STRUCT_REF_SEQ_INSERTION category annotate insertions in the sequence of the entity described in the referenced database entry.bxnoti!_pdbx_struct_ref_seq_insertion.idê loop_ _pdbx_struct_ref_seq_insertion.id _pdbx_struct_ref_seq_insertion.comp_id _pdbx_struct_ref_seq_insertion.asym_id _pdbx_struct_ref_seq_insertion.seq_id _pdbx_struct_ref_seq_insertion.auth_asym_id _pdbx_struct_ref_seq_insertion.auth_seq_id _pdbx_struct_ref_seq_insertion.PDB_ins_code _pdbx_struct_ref_seq_insertion.db_name _pdbx_struct_ref_seq_insertion.db_code _pdbx_struct_ref_seq_insertion.details 1 GLY A 102 A 104 . UNP P00752 'INSERTION' 2 TRP A 103 A 105 . UNP P00752 'INSERTION''n Example 1  inclusive_groupstruct_grouppdbx_group wi1g p4pdbx_struct_ref_seq_insertion:pdbx_poly_seq_scheme:1..ExaŚƚǚȚɚʚ˚͚̚Κ® Data items in the PDBX_STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta sheet. This category is provided for cases where only a single hydrogen bond is used to register the two residue ranges. Category STRUCT_SHEET_HBOND should be used when the initial and terminal hydrogen bonds for strand pair are known. no!##_pdbx_struct_sheet_hbond.sheet_id_pdbx_struct_sheet_hbond.range_id_1_pdbx_struct_sheet_hbond.range_id_2y inclusive_groupstruct_grouppdbx_groupacy12345935##&,,pdbx_struct_sheet_hbond:atom_site:1pdbx_struct_sheet_hbond:atom_site:2pdbx_struct_sheet_hbond:struct_sheet:3pdbx_struct_sheet_hbond:struct_sheet_range:4pdbx_struct_sheet_hbond:struct_sheet_range:5.....ope..... КњҚӚԚ՚֚ך“ Data items in the PDBX_UNOBS_OR_ZERO_OCC_ATOMS category list the atoms within the entry that are either unobserved or have zero occupancy/1nopd _pdbx_unobs_or_zero_occ_atoms.id¶ loop_ _pdbx_unobs_or_zero_occ_atoms.id _pdbx_unobs_or_zero_occ_atoms.polymer_flag _pdbx_unobs_or_zero_occ_atoms.occupancy_flag _pdbx_unobs_or_zero_occ_atoms.PDB_model_num _pdbx_unobs_or_zero_occ_atoms.auth_comp_id _pdbx_unobs_or_zero_occ_atoms.auth_asym_id _pdbx_unobs_or_zero_occ_atoms.auth_seq_id _pdbx_unobs_or_zero_occ_atoms.PDB_ins_code _pdbx_unobs_or_zero_occ_atoms.auth_atom_id _pdbx_unobs_or_zero_occ_atoms.label_alt_id 1 Y 1 1 ARG A 412 . CG . 2 Y 1 1 ARG A 412 . CD . 3 Y 1 1 ARG A 412 . NE . 4 Y 1 1 ARG A 412 . CZ . 5 Y 1 1 ARG A 412 . NH1 . 6 Y 1 1 ARG A 412 . NH2 . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -E  Example 161234(((*pdbx_unobs_or_zero_occ_atoms:atom_site:1pdbx_unobs_or_zero_occ_atoms:chem_comp:2pdbx_unobs_or_zero_occ_atoms:chem_comp:3pdbx_unobs_or_zero_occ_atoms:struct_asym:4 ........ٚښۚܚݚޚߚàšáš’ Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the residues within the entry that are not observed or have zero occupancy.genof #_pdbx_unobs_or_zero_occ_residues.idt' loop_ _pdbx_unobs_or_zero_occ_residues.id _pdbx_unobs_or_zero_occ_residues.polymer_flag _pdbx_unobs_or_zero_occ_residues.occupancy_flag _pdbx_unobs_or_zero_occ_residues.PDB_model_num _pdbx_unobs_or_zero_occ_residues.auth_asym_id _pdbx_unobs_or_zero_occ_residues.auth_comp_id _pdbx_unobs_or_zero_occ_residues.auth_seq_id _pdbx_unobs_or_zero_occ_residues.PDB_ins_code 1 Y 1 1 B VAL 36 . 2 Y 1 1 B ARG 108 . 3 N 1 1 D PPI 438 . # - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -n Example 1m1234+++-pdbx_unobs_or_zero_occ_residues:atom_site:1pdbx_unobs_or_zero_occ_residues:chem_comp:2pdbx_unobs_or_zero_occ_residues:chem_comp:3pdbx_unobs_or_zero_occ_residues:struct_asym:4fe........ãšäšåšæšçšèšéšêšëš¢ Data items in the PDBX_VALIDATE_CHIRAL category list the residues that contain unexpected configuration of chiral centers. IMPROPER HA N C CB chirality CA IMPROPER HB1 HB2 CA CG stereo CB as this number approaches (+) or (-) 180.0, then the error in predicting the true chirality of the center increases. Improper dihedrals are a measure of the chirality/planarity of the structure at a specific atom. Values around -35 or +35 are expected for chiral atoms, and values around 0 for planar atoms. HERE improper C---N----CA---CB done expected answer is around -120 mean -122.52 D-amino acid is +120.0t.no2]_pdbx_validate_chiral.id6 loop_ _pdbx_validate_chiral.id _pdbx_validate_chiral.PDB_model_num _pdbx_validate_chiral.auth_comp_id _pdbx_validate_chiral.auth_asym_id _pdbx_validate_chiral.auth_seq_id _pdbx_validate_chiral.PDB_ins_code _pdbx_validate_chiral.details _pdbx_validate_chiral.omega 1 0 B ASP 405 . ALPHA-CARBON 150.48x_ Example 1  inclusive_groupvalidate_grouppdbx_groupe1 PD pdbx_validate_chiral:atom_site:1.te . iníšîšïšðšñšòšóšôšõšöšÊ Data items in the PDBX_VALIDATE_CLOSE_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts within the asymmetric unit are considered. For those contacts not involving hydrogen a limit of 2.2 Angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6 Angstroms is used.clnops_pdbx_validate_close_contact.id! loop_ _pdbx_validate_close_contact.id _pdbx_validate_close_contact.PDB_model_num _pdbx_validate_close_contact.auth_atom_id_1 _pdbx_validate_close_contact.auth_asym_id_1 _pdbx_validate_close_contact.auth_comp_id_1 _pdbx_validate_close_contact.auth_seq_id_1 _pdbx_validate_close_contact.PDB_ins_code_1 _pdbx_validate_close_contact.label_alt_id_1 _pdbx_validate_close_contact.auth_atom_id_2 _pdbx_validate_close_contact.auth_asym_id_2 _pdbx_validate_close_contact.auth_comp_id_2 _pdbx_validate_close_contact.auth_seq_id_2 _pdbx_validate_close_contact.PDB_ins_code_2 _pdbx_validate_close_contact.label_alt_id_2 _pdbx_validate_close_contact.dist 1 1 . B VAL 36 . . . B ARG 108 . . 2.16 2 1 . B ARG 108 . . . B VAL 36 . . 2.16Spe Example 1  inclusive_groupvalidate_grouppdbx_group112''pdbx_validate_close_contact:atom_site:1pdbx_validate_close_contact:atom_site:2T_..E_..prøšùšúšûšüšýšþšÿš››D Data items in the PDBX_VALIDATE_MAIN_CHAIN_PLANE category list the residues that contain unexpected deviations from planes for main chain atoms as defined by the improper torsion angle describing planarity: PLANARITY = C(i-1) - CA(i-1) - N(i) - O(i-1) ==> planar < 5 as a pseudo torsionnouc"_pdbx_validate_main_chain_plane.id  loop_ _pdbx_validate_main_chain_plane.id _pdbx_validate_main_chain_plane.PDB_model_num _pdbx_validate_main_chain_plane.auth_comp_id _pdbx_validate_main_chain_plane.auth_asym_id _pdbx_validate_main_chain_plane.auth_seq_id _pdbx_validate_main_chain_plane.PDB_ins_code _pdbx_validate_main_chain_plane.improper_torsion_angle 1 0 TRP G 20 . 29.901 2 0 TRP G 21 . -42.450r Example 1  inclusive_groupvalidate_grouppdbx_groupa1*pdbx_validate_main_chain_plane:atom_site:1..š›››››› › › › ›3 Data items in the PDBX_VALIDATE_PEPTIDE_OMEGA category list the residues that contain peptide bonds deviate significantly from both cis and trans conformation. cis bonds, if any, are listed on cispep records. trans is defined as 180 +/- 30 and cis is defined as 0 +/- 30 degrees._nose_pdbx_validate_peptide_omega.idt“ loop_ _pdbx_validate_peptide_omega.id _pdbx_validate_peptide_omega.PDB_model_num _pdbx_validate_peptide_omega.auth_comp_id_1 _pdbx_validate_peptide_omega.auth_asym_id_1 _pdbx_validate_peptide_omega.auth_seq_id_1 _pdbx_validate_peptide_omega.PDB_ins_code_1 _pdbx_validate_peptide_omega.label_alt_id_1 _pdbx_validate_peptide_omega.auth_comp_id_2 _pdbx_validate_peptide_omega.auth_asym_id_2 _pdbx_validate_peptide_omega.auth_seq_id_2 _pdbx_validate_peptide_omega.PDB_ins_code_2 _pdbx_validate_peptide_omega.label_alt_id_2 _pdbx_validate_peptide_omega.omega 1 0 A ASP 414 . . A ARG 413 . . 147.84 2 0 B ASN 289 . . B ALA 288 . . -39.12 e Example 1  inclusive_groupvalidate_grouppdbx_groupc12y ''pdbx_validate_peptide_omega:atom_site:1pdbx_validate_peptide_omega:atom_site:2 .._S..ul››››››››››„ Data items in the PDBX_VALIDATE_PLANES category list the residues that contain unexpected deviations from planes centers.no_h_pdbx_validate_planes.id— loop_ _pdbx_validate_planes.id _pdbx_validate_planes.PDB_model_num _pdbx_validate_planes.auth_comp_id _pdbx_validate_planes.auth_asym_id _pdbx_validate_planes.auth_seq_id _pdbx_validate_planes.PDB_ins_code _pdbx_validate_planes.rmsd _pdbx_validate_planes.type 1 1 DG A 3 . 0.068 SIDE-CHAIN 2 1 DT A 4 . 0.198 SIDE-CHAIN 3 1 DC A 8 . 0.090 SIDE-CHAIN Example 1 i inclusive_groupvalidate_grouppdbx_group 1ith pdbx_validate_planes:atom_site:1.ero.y/1››››››› ›!›"›‰ Data items in the PDBX_VALIDATE_PLANES_ATOM category list the residues that contain unexpected deviations from planes centers.ro_noPD_pdbx_validate_planes_atom.idtom  loop_ _pdbx_validate_planes_atom.plane_id _pdbx_validate_planes_atom.id _pdbx_validate_planes_atom.PDB_model_num _pdbx_validate_planes_atom.auth_asym_id _pdbx_validate_planes_atom.auth_comp_id _pdbx_validate_planes_atom.auth_seq_id _pdbx_validate_planes_atom.PDB_ins_code _pdbx_validate_planes_atom.auth_atom_id _pdbx_validate_planes_atom.atom_deviation 1 1 1 DG A 3 . N1 0.003 1 2 1 DG A 3 . C2 0.011 1 3 1 DG A 3 . N2 0.074 1 4 1 DG A 3 . N3 0.005 1 5 1 DG A 3 . C4 0.010 1 6 1 DG A 3 . C5 0.029 1 7 1 DG A 3 . C6 0.039 1 8 1 DG A 3 . O6 0.074 1 9 1 DG A 3 . N7 0.050 1 10 1 DG A 3 . C8 0.129 1 11 1 DG A 3 . N9 0.033 1 12 1 DG A 3 . C1' 0.147 2 1 1 DT A 4 . N1 0.069 Example 1 r inclusive_groupvalidate_grouppdbx_groupg12r_%0pdbx_validate_planes_atom:atom_site:1pdbx_validate_planes_atom:pdbx_validate_planes:2ro_..ut..x_$›%›&›'›(›)›*›+›,›-›ü Data items in the PDBX_VALIDATE_RMSD_ANGLE category list the the covalent bond angles found in an entry that have values which deviate from expected values by more than 6*rmsd for the particular entry from the expected standard valuenoEx_pdbx_validate_rmsd_angle.idV loop_ _pdbx_validate_rmsd_angle.id _pdbx_validate_rmsd_angle.PDB_model_num _pdbx_validate_rmsd_angle.auth_asym_id_1 _pdbx_validate_rmsd_angle.auth_atom_id_1 _pdbx_validate_rmsd_angle.auth_comp_id_1 _pdbx_validate_rmsd_angle.auth_seq_id_1 _pdbx_validate_rmsd_angle.PDB_ins_code_1 _pdbx_validate_rmsd_angle.label_alt_id_1 _pdbx_validate_rmsd_angle.auth_asym_id_2 _pdbx_validate_rmsd_angle.auth_atom_id_2 _pdbx_validate_rmsd_angle.auth_comp_id_2 _pdbx_validate_rmsd_angle.auth_seq_id_2 _pdbx_validate_rmsd_angle.PDB_ins_code_2 _pdbx_validate_rmsd_angle.label_alt_id_2 _pdbx_validate_rmsd_angle.auth_asym_id_3 _pdbx_validate_rmsd_angle.auth_atom_id_3 _pdbx_validate_rmsd_angle.auth_comp_id_3 _pdbx_validate_rmsd_angle.auth_seq_id_3 _pdbx_validate_rmsd_angle.PDB_ins_code_3 _pdbx_validate_rmsd_angle.label_alt_id_3 _pdbx_validate_rmsd_angle.angle_deviation _pdbx_validate_rmsd_angle.angle_value _pdbx_validate_rmsd_angle.linker_flag 1 0 A NE ARG 35 . . A CZ ARG 35 . . A NH2 ARG 35 . . -3.14 117.16 N 2 0 A CB GLU 166 . . A CG GLU 166 . . A CD GLU 166 . . 34.68 148.88 N_c Example 1 x inclusive_groupvalidate_grouppdbx_grouph123a$$$pdbx_validate_rmsd_angle:atom_site:1pdbx_validate_rmsd_angle:atom_site:2pdbx_validate_rmsd_angle:atom_site:3...a.../›0›1›2›3›4›5›6›7›8›Ÿ Data items in the PDBX_VALIDATE_RMSD_BOND category list the covalent bonds that have values which deviate from expected values by more than 6*rmsd.Enoat_pdbx_validate_rmsd_bond.id H loop_ _pdbx_validate_rmsd_bond.id _pdbx_validate_rmsd_bond.PDB_model_num _pdbx_validate_rmsd_bond.auth_asym_id_1 _pdbx_validate_rmsd_bond.auth_atom_id_1 _pdbx_validate_rmsd_bond.auth_comp_id_1 _pdbx_validate_rmsd_bond.auth_seq_id_1 _pdbx_validate_rmsd_bond.PDB_ins_code_1 _pdbx_validate_rmsd_bond.label_alt_id_1 _pdbx_validate_rmsd_bond.auth_asym_id_2 _pdbx_validate_rmsd_bond.auth_atom_id_2 _pdbx_validate_rmsd_bond.auth_comp_id_2 _pdbx_validate_rmsd_bond.auth_seq_id_2 _pdbx_validate_rmsd_bond.PDB_ins_code_2 _pdbx_validate_rmsd_bond.label_alt_id_2 _pdbx_validate_rmsd_bond.bond_deviation _pdbx_validate_rmsd_bond.bond_value _pdbx_validate_rmsd_bond.linker_flag 1 0 A CD LYS 152 . . A CE LYS 152 . . -0.372 1.136 N 2 0 A CG GLU 166 . . A CD GLU 166 . . -0.622 0.893 N Example 1 v inclusive_groupvalidate_grouppdbx_groups12_s##pdbx_validate_rmsd_bond:atom_site:1pdbx_validate_rmsd_bond:atom_site:2ab..db..se:›;›<›=›>›?›@›A›B›C›Î Data items in the PDBX_VALIDATE_SYMM_CONTACT category list the atoms within the entry that are in close contact with regard the distances expected from either covalent bonding or closest approach by van der Waals contacts. Contacts with for symmetry related contacts are considered. For those contacts not involving hydrogen a limit of 2.2 Angstroms is used. For contacts involving a hydrogen atom a cutoff of 1.6Angstrom is used.thnodu_pdbx_validate_symm_contact.idfr% loop_ _pdbx_validate_symm_contact.id _pdbx_validate_symm_contact.PDB_model_num _pdbx_validate_symm_contact.auth_atom_id_1 _pdbx_validate_symm_contact.auth_asym_id_1 _pdbx_validate_symm_contact.auth_comp_id_1 _pdbx_validate_symm_contact.auth_seq_id_1 _pdbx_validate_symm_contact.PDB_ins_code_1 _pdbx_validate_symm_contact.label_alt_id_1 _pdbx_validate_symm_contact.site_symmetry_1 _pdbx_validate_symm_contact.auth_atom_id_2 _pdbx_validate_symm_contact.auth_asym_id_2 _pdbx_validate_symm_contact.auth_comp_id_2 _pdbx_validate_symm_contact.auth_seq_id_2 _pdbx_validate_symm_contact.PDB_ins_code_2 _pdbx_validate_symm_contact.label_alt_id_2 _pdbx_validate_symm_contact.site_symmetry_2 _pdbx_validate_symm_contact.dist 1 1 O . HOH 70 . . 1555 O . HOH 70 . . 7555 2.05 Example 1  inclusive_groupvalidate_grouppdbx_group12a &&pdbx_validate_symm_contact:atom_site:1pdbx_validate_symm_contact:atom_site:2..ia..icE›F›G›H›I›J›K›L›M›N›‡ Data items in the PDBX_VALIDATE_TORSION category list the residues with torsion angles outside the expected ramachandran regionsbno_p_pdbx_validate_torsion.iddbxd loop_ _pdbx_validate_torsion.id _pdbx_validate_torsion.PDB_model_num _pdbx_validate_torsion.auth_comp_id _pdbx_validate_torsion.auth_asym_id _pdbx_validate_torsion.auth_seq_id _pdbx_validate_torsion.PDB_ins_code _pdbx_validate_torsion.phi _pdbx_validate_torsion.psi 1 1 SER A 12 . -64.75 2.02 2 1 THR A 22 . -116.30 61.44 Example 1 d inclusive_groupvalidate_grouppdbx_groupo1ins!pdbx_validate_torsion:atom_site:1l_a.pdb.e_pP›Q›R›S›T›U›V›W›X›Y›† Data items in the PDBX_VERSION category record details about the current internal version of this entry. pcno_pdbx_version.entry_id_pdbx_version.major_version_pdbx_version.minor_version _pdbx_version.entry_id 1ABC _pdbx_version.revision_date '2006-12-08' _pdbx_version.major_version 3 _pdbx_version.minor_version 12 _pdbx_version.details ; Update version information. ;_ Example 1 - pdb inclusive_groupaudit_grouppdbx_group1mp_pdbx_version:entry:1. _p.ate[›\›]›^›_›`›a›b›c›d›P Parameter and topology files used in X-PLOR/CNS refinement.no _pdbx_xplor_file.serial_no_pdbx_xplor_file.pdbx_refine_id 8  _pdbx_xplor_file.serial_no 1 _pdbx_xplor_file.pdbx_refine_id 'x-ray' _pdbx_xplor_file.param_file parm_hol.dat _pdbx_xplor_file.topol_file topol_hol.datPDB?E_P inclusive_grouprefine_grouppdbx_groupn u1 depdbx_xplor_file:refine:1..f›g›h›i›j›k›l›m›n›o›# Data items in the PHASING category record details about the phasing of the structure, listing the various methods used in the phasing process. Details about the application of each method are listed in the appropriate subcategories.vnoan_phasing.method 8 loop_ _phasing.method 'mir' 'averaging'& Example 1 - hypothetical example.  inclusive_groupphasing_groupq›r›s›t›u›v›Þ Data items in the PHASING_MAD category record details about the phasing of the structure where methods involving multiple-wavelength anomalous-dispersion techniques are involved. no _phasing_MAD.entry_id 1( _phasing_MAD.entry_id 'NCAD'k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].  inclusive_groupphasing_group1phasing_MAD:entry:1.ncl.upvx›y›z›{›|›}›~››€››½ Data items in the PHASING_MAD_CLUST category record details about a cluster of experiments that contributed to the generation of a set of phases.thenoDA_phasing_MAD_clust.expt_id_phasing_MAD_clust.ids¶ loop_ _phasing_MAD_clust.id _phasing_MAD_clust.expt_id _phasing_MAD_clust.number_set '4 wavelength' 1 4 '5 wavelength' 1 5 '5 wavelength' 2 5dak Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].r inclusive_groupphasing_group1e.a$phasing_MAD_clust:phasing_MAD_expt:1.1 _.datƒ›„›…›†›‡›ˆ›‰›Š›‹›Œ› Data items in the PHASING_MAD_EXPT category record details about a MAD phasing experiment, such as the number of experiments that were clustered together to produce a set of phases or the statistics for those phases.lno_p_phasing_MAD_expt.idS loop_ _phasing_MAD_expt.id _phasing_MAD_expt.number_clust _phasing_MAD_expt.R_normal_all _phasing_MAD_expt.R_normal_anom_scat _phasing_MAD_expt.delta_delta_phi _phasing_MAD_expt.delta_phi_sigma _phasing_MAD_expt.mean_fom 1 2 0.063 0.451 58.5 20.3 0.88 2 1 0.051 0.419 36.8 18.2 0.93Rk Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].1 inclusive_groupphasing_groupŽ›››‘›’›“›× Data items in the PHASING_MAD_RATIO category record the ratios of phasing statistics between pairs of data sets in a MAD phasing experiment, in given shells of resolution.no_phasing_MAD_ratio.clust_id_phasing_MAD_ratio.expt_id_phasing_MAD_ratio.wavelength_1_phasing_MAD_ratio.wavelength_2h loop_ _phasing_MAD_ratio.expt_id _phasing_MAD_ratio.clust_id _phasing_MAD_ratio.wavelength_1 _phasing_MAD_ratio.wavelength_2 _phasing_MAD_ratio.d_res_low _phasing_MAD_ratio.d_res_high _phasing_MAD_ratio.ratio_two_wl _phasing_MAD_ratio.ratio_one_wl _phasing_MAD_ratio.ratio_one_wl_centric 1 '4 wavelength' 1.4013 1.4013 20.00 4.00 . 0.084 0.076 1 '4 wavelength' 1.4013 1.3857 20.00 4.00 0.067 . . 1 '4 wavelength' 1.4013 1.3852 20.00 4.00 0.051 . . 1 '4 wavelength' 1.4013 1.3847 20.00 4.00 0.044 . . 1 '4 wavelength' 1.3857 1.3857 20.00 4.00 . 0.110 0.049 1 '4 wavelength' 1.3857 1.3852 20.00 4.00 0.049 . . 1 '4 wavelength' 1.3857 1.3847 20.00 4.00 0.067 . . 1 '4 wavelength' 1.3852 1.3852 20.00 4.00 . 0.149 0.072 1 '4 wavelength' 1.3852 1.3847 20.00 4.00 0.039 . . 1 '4 wavelength' 1.3847 1.3847 20.00 4.00 . 0.102 0.071 1 '4 wavelength' 1.4013 1.4013 4.00 3.00 . 0.114 0.111 1 '4 wavelength' 1.4013 1.3857 4.00 3.00 0.089 . . 1 '4 wavelength' 1.4013 1.3852 4.00 3.00 0.086 . . 1 '4 wavelength' 1.4013 1.3847 4.00 3.00 0.077 . . 1 '4 wavelength' 1.3857 1.3857 4.00 3.00 . 0.140 0.127 1 '4 wavelength' 1.3857 1.3852 4.00 3.00 0.085 . . 1 '4 wavelength' 1.3857 1.3847 4.00 3.00 0.089 . . 1 '4 wavelength' 1.3852 1.3852 4.00 3.00 . 0.155 0.119 1 '4 wavelength' 1.3852 1.3847 4.00 3.00 0.082 . . 1 '4 wavelength' 1.3847 1.3847 4.00 3.00 . 0.124 0.120 1 '5 wavelength' 1.3857 1.3857 20.00 4.00 . 0.075 0.027 1 '5 wavelength' 1.3857 1.3852 20.00 4.00 0.041 . . 1 '5 wavelength' 1.3857 1.3847 20.00 4.00 0.060 . . 1 '5 wavelength' 1.3857 1.3784 20.00 4.00 0.057 . . 1 '5 wavelength' 1.3857 1.2862 20.00 4.00 0.072 . . 1 '5 wavelength' 1.3852 1.3852 20.00 4.00 . 0.105 0.032 1 '5 wavelength' 1.3852 1.3847 20.00 4.00 0.036 . . 1 '5 wavelength' 1.3852 1.3784 20.00 4.00 0.044 . . 1 '5 wavelength' 1.3852 1.2862 20.00 4.00 0.065 . . 1 '5 wavelength' 1.3847 1.3847 20.00 4.00 . 0.072 0.031 1 '5 wavelength' 1.3847 1.3784 20.00 4.00 0.040 . . 1 '5 wavelength' 1.3847 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.3784 1.3784 20.00 4.00 . 0.059 0.032 1 '5 wavelength' 1.3784 1.2862 20.00 4.00 0.059 . . 1 '5 wavelength' 1.2862 1.3847 20.00 4.00 . 0.058 0.028 1 '5 wavelength' 1.3857 1.3857 4.00 3.00 . 0.078 0.075 1 '5 wavelength' 1.3857 1.3852 4.00 3.00 0.059 . . 1 '5 wavelength' 1.3857 1.3847 4.00 3.00 0.067 . . 1 '5 wavelength' 1.3857 1.3784 4.00 3.00 0.084 . . 1 '5 wavelength' 1.3857 1.2862 4.00 3.00 0.073 . . 1 '5 wavelength' 1.3852 1.3852 4.00 3.00 . 0.101 0.088 1 '5 wavelength' 1.3852 1.3847 4.00 3.00 0.066 . . 1 '5 wavelength' 1.3852 1.3784 4.00 3.00 0.082 . . 1 '5 wavelength' 1.3852 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3847 1.3847 4.00 3.00 . 0.097 0.074 1 '5 wavelength' 1.3847 1.3784 4.00 3.00 0.081 . . 1 '5 wavelength' 1.3847 1.2862 4.00 3.00 0.085 . . 1 '5 wavelength' 1.3784 1.3784 4.00 3.00 . 0.114 0.089 1 '5 wavelength' 1.3784 1.2862 4.00 3.00 0.103 . . 1 '5 wavelength' 1.2862 1.2862 4.00 3.00 . 0.062 0.060 2 '5 wavelength' 0.7263 0.7263 15.00 3.00 . 0.035 0.026 2 '5 wavelength' 0.7263 0.7251 15.00 3.00 0.028 . . 2 '5 wavelength' 0.7263 0.7284 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7263 0.7246 15.00 3.00 0.025 . . 2 '5 wavelength' 0.7263 0.7217 15.00 3.00 0.026 . . 2 '5 wavelength' 0.7251 0.7251 15.00 3.00 . 0.060 0.026 2 '5 wavelength' 0.7251 0.7284 15.00 3.00 0.029 . . 2 '5 wavelength' 0.7251 0.7246 15.00 3.00 0.031 . . 2 '5 wavelength' 0.7251 0.7217 15.00 3.00 0.035 . . 2 '5 wavelength' 0.7284 0.7284 15.00 3.00 . 0.075 0.030 2 '5 wavelength' 0.7284 0.7246 15.00 3.00 0.023 . . 2 '5 wavelength' 0.7284 0.7217 15.00 3.00 0.027 . . 2 '5 wavelength' 0.7246 0.7246 15.00 3.00 . 0.069 0.026 2 '5 wavelength' 0.7246 0.7217 15.00 3.00 0.024 . . 2 '5 wavelength' 0.7217 0.7284 15.00 3.00 . 0.060 0.028 2 '5 wavelength' 0.7263 0.7263 3.00 1.90 . 0.060 0.050 2 '5 wavelength' 0.7263 0.7251 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7263 0.7284 3.00 1.90 0.055 . . 2 '5 wavelength' 0.7263 0.7246 3.00 1.90 0.053 . . 2 '5 wavelength' 0.7263 0.7217 3.00 1.90 0.056 . . 2 '5 wavelength' 0.7251 0.7251 3.00 1.90 . 0.089 0.050 2 '5 wavelength' 0.7251 0.7284 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7251 0.7246 3.00 1.90 0.058 . . 2 '5 wavelength' 0.7251 0.7217 3.00 1.90 0.063 . . 2 '5 wavelength' 0.7284 0.7284 3.00 1.90 . 0.104 0.057 2 '5 wavelength' 0.7284 0.7246 3.00 1.90 0.052 . . 2 '5 wavelength' 0.7284 0.7217 3.00 1.90 0.057 . . 2 '5 wavelength' 0.7246 0.7246 3.00 1.90 . 0.098 0.052 2 '5 wavelength' 0.7246 0.7217 3.00 1.90 0.054 . . 2 '5 wavelength' 0.7217 0.7284 3.00 1.90 . 0.089 0.060k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].  inclusive_groupphasing_group1234%$##phasing_MAD_ratio:phasing_MAD_clust:1phasing_MAD_ratio:phasing_MAD_expt:2phasing_MAD_ratio:phasing_MAD_set:3phasing_MAD_ratio:phasing_MAD_set:4N........•›–›—›˜›™›š›››œ››ž›¦ Data items in the PHASING_MAD_SET category record details about the individual data sets used in a MAD phasing experiment.no _phasing_MAD_set.expt_id_phasing_MAD_set.clust_id_phasing_MAD_set.set_id_phasing_MAD_set.wavelengtht( loop_ _phasing_MAD_set.expt_id _phasing_MAD_set.clust_id _phasing_MAD_set.set_id _phasing_MAD_set.wavelength _phasing_MAD_set.wavelength_details _phasing_MAD_set.d_res_low _phasing_MAD_set.d_res_high _phasing_MAD_set.f_prime _phasing_MAD_set.f_double_prime 1 '4 wavelength' aa 1.4013 'pre-edge' 20.00 3.00 -12.48 3.80 1 '4 wavelength' bb 1.3857 'peak' 20.00 3.00 -31.22 17.20 1 '4 wavelength' cc 1.3852 'edge' 20.00 3.00 -13.97 29.17 1 '4 wavelength' dd 1.3847 'remote' 20.00 3.00 -6.67 17.34 1 '5 wavelength' ee 1.3857 'ascending edge' 20.00 3.00 -28.33 14.84 1 '5 wavelength' ff 1.3852 'peak' 20.00 3.00 -21.50 30.23 1 '5 wavelength' gg 1.3847 'descending edge' 20.00 3.00 -10.71 20.35 1 '5 wavelength' hh 1.3784 'remote 1' 20.00 3.00 -14.45 11.84 1 '5 wavelength' ii 1.2862 'remote 2' 20.00 3.00 -9.03 9.01 2 '5 wavelength' jj 0.7263 'pre-edge' 15.00 1.90 -21.10 4.08 2 '5 wavelength' kk 0.7251 'edge' 15.00 1.90 -34.72 7.92 2 '5 wavelength' ll 0.7248 'peak' 15.00 1.90 -24.87 10.30 2 '5 wavelength' mm 0.7246 'descending edge' 15.00 1.90 -17.43 9.62 2 '5 wavelength' nn 0.7217 'remote' 15.00 1.90 -13.26 8.40k Example 1 - based on a paper by Shapiro et al. [Nature (London) (1995), 374, 327-337].n inclusive_groupphasing_group123 #"phasing_MAD_set:phasing_MAD_clust:1phasing_MAD_set:phasing_MAD_expt:2phasing_MAD_set:phasing_set:338... ...' ›¡›¢›£›¤›¥›¦›§›¨›©›ú Data items in the PHASING_MIR category record details about the phasing of the structure where methods involving isomorphous replacement are involved. All isomorphous-replacement-based techniques are covered by this category, including single isomorphous replacement (SIR), multiple isomorphous replacement (MIR) and single or multiple isomorphous replacement plus anomalous scattering (SIRAS, MIRAS). no4 _phasing_MIR.entry_id00 S _phasing_MIR.method ; Standard phase refinement (Blow & Crick, 1959) ; n Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738]..  inclusive_groupphasing_group1.00phasing_MIR:entry:14.th'..38«›¬›­›®›¯›°›±›²›³›´›) Data items in the PHASING_MIR_DER category record details about individual derivatives used in the phasing of the structure when methods involving isomorphous replacement are involved. A derivative in this context does not necessarily equate with a data set; for instance, the same data set could be used to one resolution limit as an isomorphous scatterer and to a different resolution (and with a different sigma cutoff) as an anomalous scatterer. These would be treated as two distinct derivatives, although both derivatives would point to the same data sets via _phasing_MIR_der.der_set_id and _phasing_MIR_der.native_set_id. nove_phasing_MIR_der.id e loop_ _phasing_MIR_der.id _phasing_MIR_der.number_of_sites _phasing_MIR_der.details KAu(CN)2 3 'major site interpreted in difference Patterson' K2HgI4 6 'sites found in cross-difference Fourier' K3IrCl6 2 'sites found in cross-difference Fourier' All 11 'data for all three derivatives combined'ngtn Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738].'5 inclusive_groupphasing_group12. phasing_MIR_der:phasing_set:1phasing_MIR_der:phasing_set:21 .. 1..4.¶›·›¸›¹›º›»›¼›½›¾›¿›{ Data items in the PHASING_MIR_DER_REFLN category record details about the calculated structure factors obtained in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_refln.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) It is not necessary for the data items describing the measured value of F to appear in this list, as they will be given in the PHASING_SET_REFLN category. However, these items can also be listed here for completeness.0no84_phasing_MIR_der_refln.index_h_phasing_MIR_der_refln.index_k_phasing_MIR_der_refln.index_l_phasing_MIR_der_refln.der_id_phasing_MIR_der_refln.set_idh _phasing_MIR_der_refln.index_h 6 _phasing_MIR_der_refln.index_k 1 _phasing_MIR_der_refln.index_l 25 _phasing_MIR_der_refln.der_id HGPT1 _phasing_MIR_der_refln.set_id 'NS1-96' _phasing_MIR_der_refln.F_calc_au 106.66 _phasing_MIR_der_refln.F_meas_au 204.67 _phasing_MIR_der_refln.F_meas_sigma 6.21 _phasing_MIR_der_refln.HL_A_iso -3.15 _phasing_MIR_der_refln.HL_B_iso -0.76 _phasing_MIR_der_refln.HL_C_iso 0.65 _phasing_MIR_der_refln.HL_D_iso 0.23 _phasing_MIR_der_refln.phase_calc 194.48} Example 1 - based on laboratory records for the 6,1,25 reflection of an Hg/Pt derivative of protein NS1.0.0 inclusive_groupphasing_group120 '#phasing_MIR_der_refln:phasing_MIR_der:1phasing_MIR_der_refln:phasing_set:2 ..h'.. Á›Â›Ã›Ä›Å›Æ›Ç›È›É›Ê›` Data items in the PHASING_MIR_DER_SHELL category record statistics, broken down into shells of resolution, for an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_shell.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.)no_e !_phasing_MIR_der_shell.der_id_phasing_MIR_der_shell.d_res_low_phasing_MIR_der_shell.d_res_high loop_ _phasing_MIR_der_shell.der_id _phasing_MIR_der_shell.d_res_low _phasing_MIR_der_shell.d_res_high _phasing_MIR_der_shell.ha_ampl _phasing_MIR_der_shell.loc KAu(CN)2 15.0 8.3 54 26 KAu(CN)2 8.3 6.4 54 20 KAu(CN)2 6.4 5.2 50 20 KAu(CN)2 5.2 4.4 44 23 KAu(CN)2 4.4 3.8 39 23 KAu(CN)2 3.8 3.4 33 21 KAu(CN)2 3.4 3.0 28 17 KAu(CN)2 15.0 3.0 38 21 K2HgI4 15.0 8.3 149 87 K2HgI4 8.3 6.4 121 73 K2HgI4 6.4 5.2 95 61 K2HgI4 5.2 4.4 80 60 K2HgI4 4.4 3.8 73 63 K2HgI4 3.8 3.4 68 57 K2HgI4 3.4 3.0 63 46 K2HgI4 15.0 3.0 79 58 K3IrCl6 15.0 8.3 33 27 K3IrCl6 8.3 6.4 40 23 K3IrCl6 6.4 5.2 31 22 K3IrCl6 5.2 4.4 27 23 K3IrCl6 4.4 3.8 22 23 K3IrCl6 3.8 3.4 19 20 K3IrCl6 3.4 3.0 16 20 K3IrCl6 15.0 3.0 23 21 ± Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit.e 1 inclusive_groupphasing_group1 'phasing_MIR_der_shell:phasing_MIR_der:14.'5 .h' ̛͛ΛϛЛћқӛԛ՛> Data items in the PHASING_MIR_DER_SITE category record details about the heavy-atom sites in an MIR phasing experiment. This list may contain information from a number of different derivatives; _phasing_MIR_der_site.der_id indicates to which derivative a given record corresponds. (A derivative in this context does not necessarily equate with a data set; see the definition of the PHASING_MIR_DER category for a discussion of the meaning of derivative.) 0noe'_phasing_MIR_der_site.der_id_phasing_MIR_der_site.ido loop_ _phasing_MIR_der_site.der_id _phasing_MIR_der_site.id _phasing_MIR_der_site.atom_type_symbol _phasing_MIR_der_site.occupancy _phasing_MIR_der_site.fract_x _phasing_MIR_der_site.fract_y _phasing_MIR_der_site.fract_z _phasing_MIR_der_site.B_iso KAu(CN)2 1 Au 0.40 0.082 0.266 0.615 33.0 KAu(CN)2 2 Au 0.03 0.607 0.217 0.816 25.9 KAu(CN)2 3 Au 0.02 0.263 0.782 0.906 15.7 K2HgI4 1 Hg 0.63 0.048 0.286 0.636 33.7 K2HgI4 2 Hg 0.34 0.913 0.768 0.889 36.7 K2HgI4 3 Hg 0.23 0.974 0.455 0.974 24.2 K2HgI4 4 Hg 0.28 0.903 0.836 0.859 14.7 K2HgI4 5 Hg 0.07 0.489 0.200 0.885 6.4 K2HgI4 6 Hg 0.07 0.162 0.799 0.889 32.9 K3IrCl6 1 Ir 0.26 0.209 0.739 0.758 40.8 K3IrCl6 2 Ir 0.05 0.279 0.613 0.752 24.9 ¶ Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with occupancies converted from electrons to fractional.  inclusive_groupphasing_group1mor&phasing_MIR_der_site:phasing_MIR_der:1le.ous.entכ؛ٛڛۛܛݛޛߛà›à Data items in the PHASING_MIR_SHELL category record statistics for an isomorphous replacement phasing experiment.broken down into shells of resolution.anoas_phasing_MIR_shell.d_res_low_phasing_MIR_shell.d_res_high), < loop_ _phasing_MIR_shell.d_res_low _phasing_MIR_shell.d_res_high _phasing_MIR_shell.reflns _phasing_MIR_shell.FOM 15.0 8.3 80 0.69 8.3 6.4 184 0.73 6.4 5.2 288 0.72 5.2 4.4 406 0.65 4.4 3.8 554 0.54 3.8 3.4 730 0.53 3.4 3.0 939 0.50± Example 1 - based on a paper by Zanotti et al. [J. Biol. Chem. (1993), 268, 10728-10738] with addition of an arbitrary low-resolution limit.wit inclusive_groupphasing_groupâ›ã›ä›å›æ›ç›  Data items in the PHASING_AVERAGING category record details about the phasing of the structure where methods involving averaging of multiple observations of the molecule in the asymmetric unit are involved.theno _phasing_averaging.entry_id_B _phasing_averaging.entry_id 'EXAMHYPO' _phasing_averaging.method ; Iterative threefold averaging alternating with phase extensions by 0.5 reciprocal lattice units per cycle. ; _phasing_averaging.details ; The position of the threefold axis was redetermined every five cycles. ;os& Example 1 - hypothetical example. f inclusive_groupphasing_group11 phasing_averaging:entry:1omb..Exaé›ê›ë›ì›í›î›ï›ð›ñ›ò›ü Data items in the PHASING_ISOMORPHOUS category record details about the phasing of the structure where a model isomorphous to the structure being phased was used to generate the initial phases.no_phasing_isomorphous.entry_idNG_# _phasing_isomorphous.parent 'PDB entry 5HVP' _phasing_isomorphous.details ; The inhibitor and all solvent atoms were removed from the parent structure before beginning refinement. All static disorder present in the parent structure was also removed. ; ‚ Example 1 - based on PDB entry 4PHV and laboratory records for the structure corresponding to PDB entry 4PHV. s inclusive_groupphasing_group1INGphasing_isomorphous:entry:1 .sio.meaô›õ›ö›÷›ø›ù›ú›û›ü›ý›V Data items in the PHASING_SET category record details about the data sets used in a phasing experiment. A given data set may be used in a number of different ways; for instance, a single data set could be used both as an isomorphous derivative and as a component of a multiple-wavelength calculation. This category establishes identifiers for each data set and permits the archiving of a subset of experimental information for each data set (cell constants, wavelength, temperature etc.). This and related categories of data items are provided so that derivative intensity and phase information can be stored in the same data block as the information for the refined structure. If all the possible experimental information for each data set (raw data sets, crystal growth conditions etc.) is to be archived, these data items should be recorded in a separate data block.flno _phasing_set.iddÌ _phasing_set.id 'NS1-96' _phasing_set.cell_angle_alpha 90.0 _phasing_set.cell_angle_beta 90.0 _phasing_set.cell_angle_gamma 90.0 _phasing_set.cell_length_a 38.63 _phasing_set.cell_length_b 38.63 _phasing_set.cell_length_c 82.88 _phasing_set.radiation_wavelength 1.5145 _phasing_set.detector_type 'image plate' _phasing_set.detector_specific 'RXII'd Example 1 - based on laboratory records for an Hg/Pt derivative of protein NS1. inclusive_groupphasing_groupÿ›œœœœœf Data items in the PHASING_SET_REFLN category record the values of the measured structure factors used in a phasing experiment. This list may contain information from a number of different data sets; _phasing_set_refln.set_id indicates the data set to which a given record corresponds.r_noid_phasing_set_refln.index_h_phasing_set_refln.index_k_phasing_set_refln.index_l_phasing_set_refln.set_id_ _phasing_set_refln.set_id 'NS1-96' _phasing_set_refln.index_h 15 _phasing_set_refln.index_k 15 _phasing_set_refln.index_l 32 _phasing_set_refln.F_meas_au 181.79 _phasing_set_refln.F_meas_sigma_au 3.72  Example 1 - based on laboratory records for the 15,15,32 reflection of an Hg/Pt derivative of protein NS1.5 inclusive_groupphasing_group1 63phasing_set_refln:phasing_set:1 . . 6œœœ œ œ œ œ œœœs Data items in the PUBL category are used when submitting a manuscript for publication. no _publ.entry_id 6 _publ.section_title ; trans-3-Benzoyl-2-(tert-butyl)-4-(iso-butyl)- 1,3-oxazolidin-5-one ; _publ.section_abstract ; The oxazolidinone ring is a shallow envelope conformation with the tert-butyl and iso-butyl groups occupying trans-positions with respect to the ring. The angles at the N atom sum to 356.2\%, indicating a very small degree of pyramidalization at this atom. This is consistent with electron delocalization between the N atom and the carbonyl centre [N-C=O = 1.374(3)\%A]. ; _publ.section_title ; Hemiasterlin methyl ester ; _publ.section_title_footnote ; IUPAC name: methyl 2,5-dimethyl-4-{2-[3-methyl- 2-methylamino-3-(N-methylbenzo[b]pyrrol- 3-yl)butanamido]-3,3-dimethyl-N-methyl- butanamido}-2-hexenoate. ; x“ Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. Example 2 - based on C~31~H~48~N~4~O~4~, reported by Coleman, Patrick, Andersen & Rettig [Acta Cryst. (1996), C52, 1525-1527]. inclusive_groupiucr_groupder1pha publ:entry:1.sin._siœœœœœœœœœœŒ Data items in the PUBL_AUTHOR category record details of the authors of a manuscript submitted for publication.no0._publ_author.name ø loop_ _publ_author.name _publ_author.address 'Willis, Anthony C.' ; Research School of Chemistry Australian National University GPO Box 4 Canberra, A.C.T. Australia 2601 ;x Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_groupiucr_group 3œœœœ œ!œä Data items in the PUBL_BODY category permit the labelling of different text sections within the body of a paper. Note that these should not be used in a paper which has a standard format with sections tagged by specific data names (such as in Acta Crystallographica Section C). Typically, each journal will supply a list of the specific items it requires in its Notes for Authors.nost_publ_body.element_publ_body.labella¶Q loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.format _publ_body.contents section 1 Introduction cif ; X-ray diffraction from a crystalline material provides information on the thermally and spatially averaged electron density in the crystal... ; section 2 Theory tex ; In the rigid-atom approximation, the dynamic electron density of an atom is described by the convolution product of the static atomic density and a probability density function, $\rho_{dyn}(\bf r) = \rho_{stat}(\bf r) * P(\bf r). \eqno(1)$ ; loop_ _publ_body.element _publ_body.label _publ_body.title _publ_body.contents section 3 ; The two-channel method for retrieval of the deformation electron density ; . subsection 3.1 'The two-channel entropy S[\D\r(r)]' ; As the wide dynamic range involved in the total electron density... ; subsection 3.2 'Uniform vs informative prior model densities' . subsubsection 3.2.1 'Use of uniform models' ; Straightforward algebra leads to expressions analogous to... ;yv€ Example 1 - based on a paper by R. Restori & D. Schwarzenbach [Acta Cryst. (1996), A52, 369-378]. Example 2 - based on a paper by R. J. Papoular, Y. Vekhter & P. Coppens [Acta Cryst. (1996), A52, 397-407].en inclusive_groupiucr_group›#œ$œ%œ&œ'œ(œ Data items in the PUBL_MANUSCRIPT_INCL category allow the authors of a manuscript submitted for publication to list data names that should be added to the standard request list used by the journal printing software.sonont_publ_manuscript_incl.entry_idou8 loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 'EXAMHYPO' '_atom_site.symmetry_multiplicity' 'to emphasise special sites' yes 'EXAMHYPO' '_chemical.compound_source' 'rare material, unusual source' yes 'EXAMHYPO' '_reflns.d_resolution_high' 'limited data is a problem here' yes 'EXAMHYPO' '_crystal.magnetic_permeability' 'unusual value for this material' no& Example 1 - hypothetical example.AS inclusive_groupiucr_group 1 publ_manuscript_incl:entry:1.A g. se*œ+œ,œ-œ.œ/œ0œ1œ2œ3œx Data items in the REFINE category record details about the structure-refinement parameters.noip_refine.entry_id_refine.pdbx_refine_idegUÿ _refine.entry_id '5HVP' _refine.pdbx_refine_id 'X-ray' _refine.ls_number_reflns_obs 12901 _refine.ls_number_restraints 6609 _refine.ls_number_parameters 7032 _refine.ls_R_factor_obs 0.176 _refine.ls_weighting_scheme calc _refine.ls_weighting_details ; Sigdel model of Konnert-Hendrickson: Sigdel: Afsig + Bfsig*(sin(theta)/lambda-1/6) Afsig = 22.0, Bfsig = -150.0 at beginning of refinement Afsig = 15.5, Bfsig = -50.0 at end of refinement ; _refine.entry_id TOZ _refine.pdbx_refine_id 'X-ray' _refine.details 'sfls:_F_calc_weight_full_matrix' _refine.ls_structure_factor_coef F _refine.ls_matrix_type full _refine.ls_weighting_scheme calc _refine.ls_weighting_details 'w=1/(\s^2^(F)+0.0004F^2^)' _refine.ls_hydrogen_treatment 'refxyz except H332B noref' _refine.ls_extinction_method Zachariasen _refine.ls_extinction_coef 3514 _refine.ls_extinction_expression ; Larson, A. C. (1970). "Crystallographic Computing", edited by F. R. Ahmed. Eq. (22) p. 292. Copenhagen: Munksgaard. ; _refine.ls_abs_structure_details ; The absolute configuration was assigned to agree with the known chirality at C3 arising from its precursor l-leucine. ; _refine.ls_abs_structure_Flack 0 _refine.ls_number_reflns_obs 1408 _refine.ls_number_parameters 272 _refine.ls_number_restraints 0 _refine.ls_number_constraints 0 _refine.ls_R_factor_all .038 _refine.ls_R_factor_obs .034 _refine.ls_wR_factor_all .044 _refine.ls_wR_factor_obs .042 _refine.ls_goodness_of_fit_all 1.462 _refine.ls_goodness_of_fit_obs 1.515 _refine.ls_shift_over_esd_max .535 _refine.ls_shift_over_esd_mean .044 _refine.diff_density_min -.108 _refine.diff_density_max .131‚y Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. inclusive_grouprefine_group1refine:entry:1..5œ6œ7œ8œ9œ:œ;œ<œ=œ>œº Data items in the REFINE_B_ISO category record details about the treatment of isotropic B factors (displacement parameters) during refinement.sono _refine_B_iso.class_refine_B_iso.pdbx_refine_id Ë loop_ _refine_B_iso.pdbx_refine_id _refine_B_iso.class _refine_B_iso.treatment 'X-ray' 'protein' isotropic 'X-ray' 'solvent' isotropic 'X-ray' 'inhibitor' isotropic3‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.tw inclusive_grouprefine_groupc1C=Orefine_B_iso:refine:1bl..itl.Hem@œAœBœCœDœEœFœGœHœIœ> Data items in the REFINE_ANALYZE category record details about the refined structure that are often used to analyze the refinement and assess its quality. A given computer program may or may not produce values corresponding to these data names. no -_refine_analyze.entry_id_refine_analyze.pdbx_refine_id Æ loop_ _refine_analyze.entry_id _refine_analyze.pdbx_refine_id _refine_analyze.Luzzati_coordinate_error_obs _refine_analyze.Luzzati_d_res_low_obs 5HVP 'X-ray' 0.056 2.51‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.it inclusive_grouprefine_group12amrefine_analyze:entry:1refine_analyze:refine:2tho.. ..thKœLœMœNœOœPœQœRœSœTœ´ Data items in the REFINE_FUNCT_MINIMIZED category record details about the individual terms of the function minimized during refinement.no [&_refine_funct_minimized.type_refine_funct_minimized.pdbx_refine_id¼ loop_ _refine_funct_minimized.pdbx_refine_id _refine_funct_minimized.type _refine_funct_minimized.number_terms _refine_funct_minimized.residual 'X-ray' 'sum(W*Delta(Amplitude)^2' 3009 1621.3 'X-ray' 'sum(W*Delta(Plane+Rigid)^2' 85 56.68 'X-ray' 'sum(W*Delta(Distance)^2' 1219 163.59 'X-ray' 'sum(W*Delta(U-tempfactors)^2' 1192 69.338^ Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd. inclusive_grouprefine_group_1llarefine_funct_minimized:refine:1l. _p.labVœWœXœYœZœ[œ\œ]œ^œ_œô Data items in the REFINE_HIST category record details about the steps during the refinement of the structure. These data items are not meant to be as thorough a description of the refinement as is provided for the final model in other categories; rather, these data items provide a mechanism for sketching out the progress of the refinement, supported by a small set of representative statistics.noho_refine_hist.cycle_id_refine_hist.pdbx_refine_id  _refine_hist.cycle_id C134 _refine_hist.pdbx_refine_id 'X-ray' _refine_hist.d_res_high 1.85 _refine_hist.d_res_low 20.0 _refine_hist.number_atoms_solvent 217 _refine_hist.number_atoms_total 808 _refine_hist.number_reflns_all 6174 _refine_hist.number_reflns_obs 4886 _refine_hist.number_reflns_R_free 476 _refine_hist.number_reflns_R_work 4410 _refine_hist.R_factor_all .265 _refine_hist.R_factor_obs .195 _refine_hist.R_factor_R_free .274 _refine_hist.R_factor_R_work .160 _refine_hist.details ; Add majority of solvent molecules. B factors refined by group. Continued to remove misplaced water molecules. ;p Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. inclusive_grouprefine_group aœbœcœdœeœfœà Data items in the REFINE_LS_CLASS category record details about the reflections used for the structure refinement for each reflection class separately.fno_refine_ls_class.codeipt loop_ _refine_ls_class.R_factor_gt _refine_ls_class.code 0.057 'Main' 0.074 'Com' 0.064 'NbRefls' 0.046 'LaRefls' 0.112 'Sat1' 0.177 'Sat2'YPv Example 1 - data for a modulated structure from van Smaalen [J. Phys. Condens. Matter (1991), 3, 1247-1263].io inclusive_grouprefine_groupehœiœjœkœlœmœÈ Data items in the REFINE_LS_RESTR category record details about the restraints applied to various classes of parameters during the least-squares refinement.no_refine_ls_restr.typeœª loop_ _refine_ls_restr.pdbx_refine_id _refine_ls_restr.type _refine_ls_restr.dev_ideal_target _refine_ls_restr.dev_ideal _refine_ls_restr.number _refine_ls_restr.criterion _refine_ls_restr.rejects 'X-ray' 'bond_d' 0.020 0.018 1654 '> 2\s' 22 'X-ray' 'angle_d' 0.030 0.038 2246 '> 2\s' 139 'X-ray' 'planar_d' 0.040 0.043 498 '> 2\s' 21 'X-ray' 'planar' 0.020 0.015 270 '> 2\s' 1 'X-ray' 'chiral' 0.150 0.177 278 '> 2\s' 2 'X-ray' 'singtor_nbd' 0.500 0.216 582 '> 2\s' 0 'X-ray' 'multtor_nbd' 0.500 0.207 419 '> 2\s' 0 'X-ray' 'xyhbond_nbd' 0.500 0.245 149 '> 2\s' 0 'X-ray' 'planar_tor' 3.0 2.6 203 '> 2\s' 9 'X-ray' 'staggered_tor' 15.0 17.4 298 '> 2\s' 31 'X-ray' 'orthonormal_tor' 20.0 18.1 12 '> 2\s' 1ef‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_grouprefine_groupm1 refine_ls_restr:refine:1.^(F.^2^oœpœqœrœsœtœuœvœwœxœè Data items in the REFINE_LS_RESTR_NCS category record details about the restraints applied to atom positions in domains related by noncrystallographic symmetry during least-squares refinement, and also about the deviation of the restrained atomic parameters at the end of the refinement. It is expected that these values will only be reported once for each set of restrained domains.nomb# !_refine_ls_restr_ncs.dom_id_refine_ls_restr_ncs.pdbx_refine_id_refine_ls_restr_ncs.pdbx_ens_id_refine_ls_restr_ncs.pdbx_type_refine_ls_restr_ncs.pdbx_asym_id È _refine_ls_restr_ncs.dom_id d2 _refine_ls_restr_ncs.pdbx_refine_id 'X-ray' _refine_ls_restr_ncs.pdbx_ens_id 1 _refine_ls_restr_ncs.pdbx_asym_id A _refine_ls_restr_ncs.pdbx_type 'medium positional' _refine_ls_restr_ncs.weight_position 300.0 _refine_ls_restr_ncs.weight_B_iso 2.0 _refine_ls_restr_ncs.rms_dev_position 0.09 _refine_ls_restr_ncs.rms_dev_B_iso 0.16 _refine_ls_restr_ncs.ncs_model_details ; NCS restraint for pseudo-twofold symmetry between domains d1 and d2. Position weight coefficient given in Kcal/(mol \%A^2^) and isotropic B weight coefficient given in \%A^2^. ;a Example 1 - based on laboratory records for the collagen-like peptide, HYP-.œ inclusive_grouprefine_group123i!$refine_ls_restr_ncs:refine:1refine_ls_restr_ncs:struct_asym:2refine_ls_restr_ncs:struct_ncs_dom:3ace... ...rzœ{œ|œ}œ~œœ€œœ‚œƒœ› Data items in the REFINE_LS_RESTR_TYPE category record details about the restraint types used in the least-squares refinement. noy'_refine_ls_restr_type.typey'¥ loop_ _refine_ls_restr.type _refine_ls_restr.number _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target 'RESTRAIN_Distances < 2.12' 509 0.005 0.022 'RESTRAIN_Distances 2.12 < D < 2.625' 671 0.016 0.037 'RESTRAIN_Distances > 2.625' 39 0.034 0.043 'RESTRAIN_Peptide Planes' 59 0.002 0.010 'RESTRAIN_Ring and other planes' 26 0.014 0.010 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 212 0.106 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 288 0.101 . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 6 0.077 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 10 0.114 . 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 215 0.119 . 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 461 0.106 . loop_ _refine_ls_restr_type.type _refine_ls_restr_type.distance_cutoff_low _refine_ls_restr_type.distance_cutoff_high 'RESTRAIN_Distances < 2.12' . 2.12 'RESTRAIN_Distances 2.12 < D < 2.625' 2.12 2.625 'RESTRAIN_Distances > 2.625' 2.625 . 'RESTRAIN_Peptide Planes' . . 'RESTRAIN_Ring and other planes' . . 'RESTRAIN_rms diffs for Uiso atoms at dist 1.2-1.4' 1.2 1.4 'RESTRAIN_rms diffs for Uiso atoms at dist 1.4-1.6' 1.4 1.6 'RESTRAIN_rms diffs for Uiso atoms at dist 1.8-2.0' 1.8 2.0 'RESTRAIN_rms diffs for Uiso atoms at dist 2.0-2.2' 2.0 2.2 'RESTRAIN_rms diffs for Uiso atoms at dist 2.2-2.4' 2.2 2.4 'RESTRAIN_rms diffs for Uiso atoms at dist >2.4' 2.4 .:1l^ Example 1 - based on RESTRAIN refinement for the CCP4 test data set toxd.  inclusive_grouprefine_groupy1eta&refine_ls_restr_type:refine_ls_restr:1re.of .tur…œ†œ‡œˆœ‰œŠœ‹œŒœœŽœ¾ Data items in the REFINE_LS_SHELL category record details about the results of the least-squares refinement broken down into shells of resolution. onogr_refine_ls_shell.d_res_high_refine_ls_shell.pdbx_refine_idesÏ loop_ _refine_ls_shell.pdbx_refine_id _refine_ls_shell.d_res_low _refine_ls_shell.d_res_high _refine_ls_shell.number_reflns_obs _refine_ls_shell.R_factor_obs 'X-ray' 8.00 4.51 1226 0.196 'X-ray' 4.51 3.48 1679 0.146 'X-ray' 3.48 2.94 2014 0.160 'X-ray' 2.94 2.59 2147 0.182 'X-ray' 2.59 2.34 2127 0.193 'X-ray' 2.34 2.15 2061 0.203 'X-ray' 2.15 2.00 1647 0.188 ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_grouprefine_group.1refrefine_ls_shell:refine:1. _r.t.Rœ‘œ’œ“œ”œ•œ–œ—œ˜œ™œ’ Data items in the REFINE_OCCUPANCY category record details about the treatment of atom occupancies during refinement.lanoec _refine_occupancy.class_refine_occupancy.pdbx_refine_id)l loop_ _refine_occupancy.pdbx_refine_id _refine_occupancy.class _refine_occupancy.treatment _refine_occupancy.value _refine_occupancy.details 'X-ray' 'protein' fix 1.00 . 'X-ray' 'solvent' fix 1.00 . 'X-ray' 'inhibitor orientation 1' fix 0.65 . 'X-ray' 'inhibitor orientation 2' fix 0.35 ; The inhibitor binds to the enzyme in two alternative conformations. The occupancy of each conformation was adjusted so as to result in approximately equal mean thermal factors for the atoms in each conformation. ;‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_grouprefine_group1refine_occupancy:refine:1.. ›œœœœžœŸœ œ¡œ¢œ£œ¤œ Data items in the REFLN category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.-ranod'_refln.index_h_refln.index_k_refln.index_lan loop_ _refln.index_h _refln.index_k _refln.index_l _refln.F_squared_calc _refln.F_squared_meas _refln.F_squared_sigma _refln.status 2 0 0 85.57 58.90 1.45 o 3 0 0 15718.18 15631.06 30.40 o 4 0 0 55613.11 49840.09 61.86 o 5 0 0 246.85 241.86 10.02 o 6 0 0 82.16 69.97 1.93 o 7 0 0 1133.62 947.79 11.78 o 8 0 0 2558.04 2453.33 20.44 o 9 0 0 283.88 393.66 7.79 o 10 0 0 283.70 171.98 4.26 o1 -‡ Example 1 - based on data set fetod of Todres, Yanovsky, Ermekov & Struchkov [Acta Cryst. (1993), C49, 1352-1354].r inclusive_grouprefln_group_l123#refln:diffrn_radiation_wavelength:1refln:exptl_crystal:2refln:reflns_scale:3...s...E¦œ§œ¨œ©œªœ«œ¬œ­œ®œ¯œÅ Data items in the REFLN_SYS_ABS category record details about the reflection data that should be systematically absent, given the designated space group. noar_refln_sys_abs.index_h_refln_sys_abs.index_k_refln_sys_abs.index_llu3 loop_ _refln_sys_abs.index_h _refln_sys_abs.index_k _refln_sys_abs.index_l _refln_sys_abs.I _refln_sys_abs.sigmaI _refln_sys_abs.I_over_sigmaI 0 3 0 28.32 22.95 1.23 0 5 0 14.11 16.38 0.86 0 7 0 114.81 20.22 5.67 0 9 0 32.99 24.51 1.35d& Example 1 - hypothetical example._r inclusive_grouprefln_groupes±œ²œ³œ´œµœ¶œž Data items in the REFLNS category record details about the reflection data used to determine the ATOM_SITE data items. The REFLN data items refer to individual reflections and must be included in looped lists. The REFLNS data items specify the parameters that apply to all reflections. The REFLNS data items are not looped.ghnoen_reflns.entry_id‰â _reflns.entry_id '5HVP' _reflns.data_reduction_method ; Xengen program scalei. Anomalous pairs were merged. Scaling proceeded in several passes, beginning with 1-parameter fit and ending with 3-parameter fit. ; _reflns.data_reduction_details ; Merging and scaling based on only those reflections with I > \s(I). ; _reflns.d_resolution_high 2.00 _reflns.d_resolution_low 8.00 _reflns.limit_h_max 22 _reflns.limit_h_min 0 _reflns.limit_k_max 46 _reflns.limit_k_min 0 _reflns.limit_l_max 57 _reflns.limit_l_min 0 _reflns.number_obs 7228 _reflns.observed_criterion '> 1 \s(I)' _reflns.details none _reflns.limit_h_min 0 _reflns.limit_h_max 6 _reflns.limit_k_min 0 _reflns.limit_k_max 17 _reflns.limit_l_min 0 _reflns.limit_l_max 22 _reflns.number_all 1592 _reflns.number_obs 1408 _reflns.observed_criterion F_>_6.0_\s(F) _reflns.d_resolution_high 0.8733 _reflns.d_resolution_low 11.9202 ‚y Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].  inclusive_grouprefln_groupms1r Ureflns:entry:1' . . ¸œ¹œºœ»œ¼œ½œ¾œ¿œÀœÁœ¼ Data items in the REFLNS_CLASS category record details of the reflections used to determine the structural parameters for each reflection class.no 2_reflns_class.codeanŸ loop_ _reflns_class.number_gt _reflns_class.code 584 'Main' 226 'Sat1' 50 'Sat2'i Example 1 - example corresponding to the one-dimensional incommensurately modulated structure of K~2~SeO~4~.ist inclusive_grouprefln_group ÜĜŜƜǜȜÕ Data items in the REFLNS_SCALE category record details about the structure-factor scales. They are referenced from within the REFLN list through _refln.scale_group_code.or no a_reflns_scale.group_codeJ _reflns_scale.group_code SG1 _reflns_scale.meas_F 4.0t p Example 1 - based on laboratory records for the collagen-like peptide [(POG)4 EKG (POG)5]3. inclusive_grouprefln_group ʜ˜̜͜ΜϜÎ Data items in the REFLNS_SHELL category record details about the reflection data used to determine the ATOM_SITE data items broken down into shells of resolution.tano _reflns_shell.d_res_high loop_ _reflns_shell.d_res_high _reflns_shell.d_res_low _reflns_shell.meanI_over_sigI_obs _reflns_shell.number_measured_obs _reflns_shell.number_unique_obs _reflns_shell.percent_possible_obs _reflns_shell.Rmerge_F_obs 31.38 3.82 69.8 9024 2540 96.8 1.98 3.82 3.03 26.1 7413 2364 95.1 3.85 3.03 2.65 10.5 5640 2123 86.2 6.37 2.65 2.41 6.4 4322 1882 76.8 8.01 2.41 2.23 4.3 3247 1714 70.4 9.86 2.23 2.10 3.1 1140 812 33.3 13.99.‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ab inclusive_grouprefln_group ќҜӜԜ՜֜Ó Data items in the SOFTWARE category record details about the software used in the structure analysis, which implies any software used in the generation of any data items associated with the structure determination and structure representation. These data items allow computer programs to be referenced in more detail than data items in the COMPUTING category do. nocu_software.pdbx_ordinalcu loop_ _software.ordinal _software.name _software.version _software.date _software.type _software.contact_author _software.contact_author_email _software.location _software.classification _software.citation_id _software.language _software.compiler_name _software.compiler_version _software.hardware _software.os _software.os_version _software.dependencies _software.mods _software.description 1 Prolsq unknown . program 'Wayne A. Hendrickson' ? 'ftp://rosebud.sdsc.edu/pub/sdsc/xtal/CCP4/ccp4/' 2 refinement ref5 Fortran 'Convex Fortran' v8.0 'Convex C220' ConvexOS v10.1 'Requires that Protin be run first' optimized 'restrained least-squares refinement'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.neinclusive_groupcomputing_group T1datsoftware:citation:1 .ns . ؜ٜڜۜܜݜޜߜàœáœ Contains all the data items that refer to the space group as a whole, such as its name or crystal system. They may be looped, for example, in a list of space groups and their properties. Only a subset of the SPACE_GROUP category items appear in this dictionary. The remainder are found in the symmetry CIF dictionary. Space-group types are identified by their number as given in International Tables for Crystallography Vol. A. Specific settings of the space groups can be identified either by their Hall symbol or by specifying their symmetry operations. The commonly used Hermann-Mauguin symbol determines the space-group type uniquely but several different Hermann-Mauguin symbols may refer to the same space-group type. A Hermann-Mauguin symbol contains information on the choice of the basis, but not on the choice of origin. Different formats for the Hermann-Mauguin symbol are found in the symmetry CIF dictionary.no.E_space_group.idÕ _space_group.id 1 _space_group.name_H-M_alt 'C 2/c' _space_group.IT_number 15 _space_group.name_Hall '-C 2yc' _space_group.crystal_system monoclinicignF Example 1 - the monoclinic space group No. 15 with unique axis b.ysinclusive_groupsymmetry_groupãœäœåœæœçœèœc Contains information about the symmetry operations of the space group.gno _space_group_symop.id 0 loop_ _space_group_symop.id _space_group_symop.operation_xyz 1 x,y,z 2 -x,-y,-z 3 -x,1/2+y,1/2-z 4 x,1/2-y,1/2+z_grC Example 1 - The symmetry operations for the space group P21/c.inclusive_groupsymmetry_groupEFLêœëœìœíœîœïœ† Data items in the STRUCT category record details about the description of the crystallographic structure. noed_struct.entry_id} _struct.entry_id '5HVP' _struct.title ; HIV-1 protease complex with acetyl-pepstatin ;ope‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_groupr1rgestruct:entry:1ed.era. beñœòœóœôœõœöœ÷œøœùœúœˆ Data items in the STRUCT_ASYM category record details about the structural elements in the asymmetric unit.nolu_struct_asym.id22 loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'one monomer of the dimeric enzyme' B 1 'one monomer of the dimeric enzyme' C 2 'one partially occupied position for the inhibitor' D 2 'one partially occupied position for the inhibitor' ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_group_1 struct_asym:entity:1. . 6 üœýœþœÿœ Data items in the STRUCT_BIOL category record details about the structural elements that form each structure of biological significance. A given crystal structure may contain many different biological structures. A given structural component in the asymmetric unit may be part of more than one biological unit. A given biological structure may involve crystallographic symmetry. For instance, in a structure of a lysozyme-FAB structure, the light- and heavy-chain components of the FAB could be one biological unit, while the two chains of the FAB and the lysozyme could constitute a second biological unit. noms_struct_biol.idt÷ loop_ _struct_biol.id _struct_biol.details 1 ; significant deviations from twofold symmetry exist in this dimeric enzyme ; 2 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (2) is roughly twofold symmetric to biological unit (3). Disorder in the protein chain indicated with alternative ID 1 should be used with this biological unit. ; 3 ; The drug binds to this enzyme in two roughly twofold symmetric modes. Hence this biological unit (3) is roughly twofold symmetric to biological unit (2). Disorder in the protein chain indicated with alternative ID 2 should be used with this biological unit. ;E‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP._r inclusive_groupstruct_group1plestruct_biol:struct_biol:1for.age.  H Data items in the STRUCT_BIOL_GEN category record details about the generation of each biological unit. The STRUCT_BIOL_GEN data items provide the specifications of the components that constitute that biological unit, which may include symmetry elements.no_struct_biol_gen.biol_id_struct_biol_gen.asym_id_struct_biol_gen.symmetrynI_ò loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 B 1_555 2 A 1_555 2 B 1_555 2 C 1_555 3 A 1_555 3 B 1_555 3 D 1_555 3‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 7 inclusive_groupstruct_group01213struct_biol_gen:struct_asym:1struct_biol_gen:struct_biol:2co.. ..ru€ Data items in the STRUCT_BIOL_KEYWORDS category record keywords that describe each biological unit.noet_struct_biol_keywords.biol_id_struct_biol_keywords.textiX loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'aspartyl-protease' 1 'aspartic-protease' 1 'acid-protease' 1 'aspartyl-proteinase' 1 'aspartic-proteinase' 1 'acid-proteinase' 1 'enzyme' 1 'protease' 1 'proteinase' 1 'dimer' 2 'drug-enzyme complex' 2 'inhibitor-enzyme complex' 2 'drug-protease complex' 2 'inhibitor-protease complex' 3 'drug-enzyme complex' 3 'inhibitor-enzyme complex' 3 'drug-protease complex' 3 'inhibitor-protease complex'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.wa inclusive_groupstruct_groupr1_so"struct_biol_keywords:struct_biol:1 _.des.  !"#$%&¶ Data items in the STRUCT_BIOL_VIEW category record details about how to draw and annotate an informative view of the biological structure.rsnomi_struct_biol_view.biol_id_struct_biol_view.id œ _struct_biol_view.biol_id c1 _struct_biol_view.id 1 _struct_biol_view.rot_matrix[1][1] 0.132 _struct_biol_view.rot_matrix[1][2] 0.922 _struct_biol_view.rot_matrix[1][3] -0.363 _struct_biol_view.rot_matrix[2][1] 0.131 _struct_biol_view.rot_matrix[2][2] -0.380 _struct_biol_view.rot_matrix[2][3] -0.916 _struct_biol_view.rot_matrix[3][1] -0.982 _struct_biol_view.rot_matrix[3][2] 0.073 _struct_biol_view.rot_matrix[3][3] -0.172 _struct_biol_view.details ; This view highlights the ATAT-Netropsin interaction in the DNA-drug complex. ;© Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry, (1989), 28, 310-320]. Sp inclusive_groupstruct_groupp1s cstruct_biol_view:struct_biol:1 .all.r b()*+,-./01 Data items in the STRUCT_CONF category record details about the backbone conformation of a segment of polymer. Data items in the STRUCT_CONF_TYPE category define the criteria used to identify the backbone conformations.nno _struct_conf.ido­ loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id _struct_conf.details HELX1 HELX_RH_AL_P ARG A 87 GLN A 92 . HELX2 HELX_RH_AL_P ARG B 287 GLN B 292 . STRN1 STRN_P PRO A 1 LEU A 5 . STRN2 STRN_P CYS B 295 PHE B 299 . STRN3 STRN_P CYS A 95 PHE A 299 . STRN4 STRN_P PRO B 201 LEU B 205 . # - - - - data truncated for brevity - - - - TURN1 TURN_TY1P_P ILE A 15 GLN A 18 . TURN2 TURN_TY2_P GLY A 49 GLY A 52 . TURN3 TURN_TY1P_P ILE A 55 HIS A 69 . TURN4 TURN_TY1_P THR A 91 GLY A 94 . # - - - - data truncated for brevity - - - -P21‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.ms inclusive_groupstruct_groupa123 struct_conf:atom_site:1struct_conf:atom_site:2struct_conf:struct_conf_type:3...t... 3456789:;<º Data items in the STRUCT_CONF_TYPE category record details about the criteria used to identify backbone conformations of a segment of polymer.grnogr_struct_conf_type.id^ loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'author judgement' . STRN_P 'author judgement' . TURN_TY1_P 'author judgement' . TURN_TY1P_P 'author judgement' . TURN_TY2_P 'author judgement' . TURN_TY2P_P 'author judgement' ..d‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. p inclusive_groupstruct_group'>?@ABCV Data items in the STRUCT_CONN category record details about the connections between portions of the structure. These can be hydrogen bonds, salt bridges, disulfide bridges and so on. The STRUCT_CONN_TYPE records define the criteria used to identify these connections.tenod _struct_conn.id Ú loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.details C1 saltbr ARG A 87 NZ1 positive 1_555 GLU A 92 OE1 negative 1_555 . C2 hydrog ARG B 287 N donor 1_555 GLY B 292 O acceptor 1_555 . # - - - - data truncated for brevity - - - - ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. e inclusive_groupstruct_groups1234struct_conn:atom_site:1struct_conn:atom_site:2struct_conn:atom_site:3struct_conn:atom_site:4........EFGHIJKLMNº Data items in the STRUCT_CONN_TYPE category record details about the criteria used to identify interactions between portions of the structure.gino2)_struct_conn_type.idþ loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference saltbr 'negative to positive distance > 2.5 \%A, < 3.2 \%A' . hydrog 'NO distance > 2.5\%A, < 3.5\%A, NOC angle < 120 degrees' .ps‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupstruct_group PQRSTUŒ Data items in the STRUCT_KEYWORDS category specify keywords that describe the chemical structure in this entry.nons_struct_keywords.entry_idh m loop_ _struct_keywords.entry_id _struct_keywords.text '5HVP' 'enzyme-inhibitor complex, aspartyl protease, static disorder'‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.  inclusive_groupstruct_group 1555struct_keywords:entry:11. 3.5 3WXYZ[\]^_`s Data items in the STRUCT_MON_DETAILS category record details about specifics of calculations summarized in data items in the STRUCT_MON_PROT and STRUCT_MON_NUCL categories. These can include the coefficients used in map calculations, the radii used for including points in a calculation and so on. no _struct_mon_details.entry_id inclusive_groupstruct_group_1ordstruct_mon_details:entry:1ti. . _bcdefghiþ Data items in the STRUCT_MON_NUCL category record details about structural properties of a nucleic acid when analyzed at the monomer level. Analogous data items for proteins are given in the STRUCT_MON_PROT category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category.mpno_struct_mon_nucl.label_alt_id_struct_mon_nucl.label_asym_id_struct_mon_nucl.label_comp_id_struct_mon_nucl.label_seq_id loop_ _struct_mon_nucl.label_comp_id _struct_mon_nucl.label_seq_id _struct_mon_nucl.label_asym_id _struct_mon_nucl.label_alt_id _struct_mon_nucl.alpha _struct_mon_nucl.beta _struct_mon_nucl.gamma _struct_mon_nucl.delta _struct_mon_nucl.epsilon _struct_mon_nucl.zeta C 1 A . . . 29.9 131.9 222.1 174.2 G 2 A . 334.0 130.6 33.1 125.6 167.6 270.9 T 3 A . 258.2 178.7 101.0 114.6 216.6 259.3 # ---- abbreviated list ----- / Example 1 - based on NDB structure BDL028.. inclusive_groupstruct_group[1.92struct_mon_nucl:atom_site:11.-0..strklmnopqrstþ Data items in the STRUCT_MON_PROT category record details about structural properties of a protein when analyzed at the monomer level. Analogous data items for nucleic acids are given in the STRUCT_MON_NUCL category. For items where the value of the property depends on the method employed to calculate it, details of the method of calculation are given using data items in the STRUCT_MON_DETAILS category., no0]_struct_mon_prot.label_alt_id_struct_mon_prot.label_asym_id_struct_mon_prot.label_comp_id_struct_mon_prot.label_seq_idß _struct_mon_prot.label_comp_id ARG _struct_mon_prot.label_seq_id 35 _struct_mon_prot.label_asym_id A _struct_mon_prot.label_alt_id . _struct_mon_prot.chi1 -67.9 _struct_mon_prot.chi2 -174.7 _struct_mon_prot.chi3 -67.7 _struct_mon_prot.chi4 -86.3 _struct_mon_prot.chi5 4.2 _struct_mon_prot.RSCC_all 0.90 _struct_mon_prot.RSR_all 0.18 _struct_mon_prot.mean_B_all 30.0 _struct_mon_prot.mean_B_main 25.0 _struct_mon_prot.mean_B_side 35.1 _struct_mon_prot.omega 180.1 _struct_mon_prot.phi -60.3 _struct_mon_prot.psi -46.0L Example 1 - based on laboratory records for protein NS1. This example provides details for residue ARG 35.2 inclusive_groupstruct_group 1 Astruct_mon_prot:atom_site:1 .01 .205vwxyz{|}~R Data items in the STRUCT_MON_PROT_CIS category identify monomers that have been found to have the peptide bond in the cis conformation. The criterion used to select residues to be designated as containing cis peptide bonds is given in _struct_mon_details.prot_cis. no _struct_mon_prot_cis.pdbx_idi loop_ _struct_mon_prot_cis.pdbx_id _struct_mon_prot_cis.label_comp_id _struct_mon_prot_cis.label_seq_id _struct_mon_prot_cis.label_asym_id _struct_mon_prot_cis.label_alt_id _struct_mon_prot_cis.pdbx_PDB_model_num 1 PRO 8 L . 1 2 PRO 77 L . 1 3 PRO 95 L . 1 4 PRO 141 L . 1 # ----- abbreviated -----terˆ Example 1 - based on PDB structure 1ACY of Ghiara, Stura, Stanfield, Profy & Wilson [Science (1994), 264, 82-85]. inclusive_groupstruct_groupf12 struct_mon_prot_cis:atom_site:1struct_mon_prot_cis:atom_site:2 .. ..me‚ƒ„…†‡ˆ‰Š¦ Data items in the STRUCT_NCS_DOM category record information about the domains in an ensemble of domains related by one or more noncrystallographic symmetry operators. A domain need not correspond to a complete polypeptide chain; it can be composed of one or more segments in a single chain, or by segments from more than one chain.s no _struct_ncs_dom.id_struct_ncs_dom.pdbx_ens_ide.  loop_ _struct_ncs_dom.id _struct_ncs_dom.pdbx_ens_id _struct_ncs_dom.details d1 1 'Chains A, B, and C' d2 1 'Chains D, E, and F' a Example 1 - based on laboratory records for the collagen-like peptide, HYP-.nn. inclusive_groupstruct_groupt1.ptstruct_ncs_dom:struct_ncs_ens:11.ym_.truŒŽ‘’“”•  Data items in the STRUCT_NCS_DOM_LIM category identify the start and end points of polypeptide chain segments that form all or part of a domain in an ensemble of domains related by noncrystallographic symmetry.trunota%_struct_ncs_dom_lim.dom_id_struct_ncs_dom_lim.pdbx_ens_id_struct_ncs_dom_lim.pdbx_component_idog¡ loop_ _struct_ncs_dom_lim.dom_id _struct_ncs_dom_lim.pdbx_ens_id _struct_ncs_dom_lim.pdbx_component_id _struct_ncs_dom_lim.beg_label_alt_id _struct_ncs_dom_lim.beg_label_asym_id _struct_ncs_dom_lim.beg_label_comp_id _struct_ncs_dom_lim.beg_label_seq_id _struct_ncs_dom_lim.end_label_alt_id _struct_ncs_dom_lim.end_label_asym_id _struct_ncs_dom_lim.end_label_comp_id _struct_ncs_dom_lim.end_label_seq_id d1 1 1 . A PRO 1 . A GLY 29 d1 1 2 . B PRO 31 . B GLY 59 d1 1 3 . C PRO 61 . B GLY 89 d2 1 1 . D PRO 91 . D GLY 119 d2 1 2 . E PRO 121 . E GLY 149 d2 1 3 . F PRO 151 . F GLY 179ntea Example 1 - based on laboratory records for the collagen-like peptide, HYP-. inclusive_groupstruct_group 123r #struct_ncs_dom_lim:struct_asym:1struct_ncs_dom_lim:struct_asym:2struct_ncs_dom_lim:struct_ncs_dom:3....'...A—˜™š›œžŸ [ Data items in the STRUCT_NCS_ENS category record information about ensembles of domains related by noncrystallographic symmetry. The point group of the ensemble when taken as a whole may be specified, as well as any special aspects of the ensemble that require description.nnoy._struct_ncs_ens.idt_¡ _struct_ncs_ens.id en1 _struct_ncs_ens.details ; The ensemble represents the pseudo-twofold symmetry between domains d1 and d2. ;a Example 1 - based on laboratory records for the collagen-like peptide, HYP-. co inclusive_groupstruct_group¢£¤¥¦§µ Data items in the STRUCT_NCS_ENS_GEN category list domains related by a noncrystallographic symmetry operation and identify the operator. not _struct_ncs_ens_gen.ens_id_struct_ncs_ens_gen.dom_id_1_struct_ncs_ens_gen.dom_id_2_struct_ncs_ens_gen.oper_idn  _struct_ncs_ens_gen.dom_id_1 d1 _struct_ncs_ens_gen.dom_id_2 d2 _struct_ncs_ens_gen.ens_id en1 _struct_ncs_ens_gen.oper_id ncsop1stra Example 1 - based on laboratory records for the collagen-like peptide, HYP-.try inclusive_groupstruct_group1234###$struct_ncs_ens_gen:struct_ncs_dom:1struct_ncs_ens_gen:struct_ncs_dom:2struct_ncs_ens_gen:struct_ncs_ens:3struct_ncs_ens_gen:struct_ncs_oper:4cid........©ª«¬­®¯°±²& Data items in the STRUCT_NCS_OPER category describe the noncrystallographic symmetry operations. Each operator is specified as a matrix and a subsequent translation vector. Operators need not represent proper rotations.non__struct_ncs_oper.idnÀ _struct_ncs_oper.id ncsop1 _struct_ncs_oper.code given _struct_ncs_oper.matrix[1][1] 0.247 _struct_ncs_oper.matrix[1][2] 0.935 _struct_ncs_oper.matrix[1][3] 0.256 _struct_ncs_oper.matrix[2][1] 0.929 _struct_ncs_oper.matrix[2][2] 0.153 _struct_ncs_oper.matrix[2][3] 0.337 _struct_ncs_oper.matrix[3][1] 0.276 _struct_ncs_oper.matrix[3][2] 0.321 _struct_ncs_oper.matrix[3][3] -0.906 _struct_ncs_oper.vector[1] -8.253 _struct_ncs_oper.vector[2] -11.743 _struct_ncs_oper.vector[3] -1.782 _struct_ncs_oper.details ; Matrix and translation vector for pseudo-twofold operation. ;A Example 1 - based on laboratory records for the protein NS1. inclusive_groupstruct_group´µ¶·¸¹H Data items in the STRUCT_REF category allow the author of a data block to relate the entities or biological units described in the data block to information archived in external databases. For references to the sequence of a polymer, the value of the data item _struct_ref.seq_align is used to indicate whether the correspondence between the sequence of the entity or biological unit in the data block and the sequence in the referenced database entry is 'complete' or 'partial'. If this value is 'partial', the region (or regions) of the alignment may be delimited using data items in the STRUCT_REF_SEQ category. Similarly, the value of _struct_ref.seq_dif is used to indicate whether the two sequences contain point differences. If the value is 'yes', the differences may be identified and annotated using data items in the STRUCT_REF_SEQ_DIF category.non__struct_ref.id 3´ loop_ _struct_ref.id _struct_ref.entity_id _struct_ref.biol_id _struct_ref.db_name _struct_ref.db_code _struct_ref.seq_align _struct_ref.seq_dif _struct_ref.details 1 1 . 'Genbank' '12345' 'entire' 'yes' . 2 . 2 'PDB' '1ABC' . . ; The structure of the closely related compound, isobutyryl-pepstatin (pepstatin A) in complex with rhizopuspepsin ;‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP._P inclusive_groupstruct_group 12 hstruct_ref:entity:1struct_ref:struct_biol:2 ..or..it»¼½¾¿ÀÁÂÃÄL Data items in the STRUCT_REF_SEQ category provide a mechanism for indicating and annotating a region (or regions) of alignment between the sequence of an entity or biological unit described in the data block and the sequence in the referenced database entry.no_s_struct_ref_seq.align_id[ _struct_ref_seq.align_id alg1 _struct_ref_seq.ref_id seqdb1 _struct_ref_seq.seq_align_beg 36 _struct_ref_seq.seq_align_end 288 _struct_ref_seq.db_align_beg 18 _struct_ref_seq.db_align_end 276 _struct_ref_seq.details ; The alignment contains 3 gaps larger than 2 residues ;_ Example 1 - based on the sequence alignment of CHER from M. xantus (36 to 288) and CHER from S. typhimurium (18 to 276).  inclusive_groupstruct_groupD12345n  %%struct_ref_seq:entity_poly_seq:1struct_ref_seq:entity_poly_seq:2struct_ref_seq:pdbx_poly_seq_scheme:3struct_ref_seq:pdbx_poly_seq_scheme:4struct_ref_seq:struct_ref:5ple..... .....e oÆÇÈÉÊËÌÍÎÏ@ Data items in the STRUCT_REF_SEQ_DIF category provide a mechanism for indicating and annotating point differences between the sequence of the entity or biological unit described in the data block and the sequence of the referenced database entry.noge _struct_ref_seq_dif.pdbx_ordinalP _struct_ref_seq_dif.pdbx_ordinal 1 _struct_ref_seq_dif.align_id algn2 _struct_ref_seq_dif.seq_num 181 _struct_ref_seq_dif.db_mon_id GLU _struct_ref_seq_dif.mon_id PHE _struct_ref_seq_dif.details ; A point mutation was introduced in the CAP at position 181 substituting PHE for GLU. ;A Example 1 - based on laboratory records for CAP-DNA complex.ted inclusive_groupstruct_group1234$)#struct_ref_seq_dif:chem_comp:1struct_ref_seq_dif:entity_poly_seq:2struct_ref_seq_dif:pdbx_poly_seq_scheme:3struct_ref_seq_dif:struct_ref_seq:4do........ÑÒÓÔÕÖרÙÚj Data items in the STRUCT_SHEET category record details about the beta-sheets._inouc_struct_sheet.id©Ñ _struct_sheet.id sheet_1 _struct_sheet.type 'beta-barrel' _struct_sheet.number_strands 8 _struct_sheet.details . _struct_sheet.id sheet_2 _struct_sheet.type 'five stranded, mixed-sense' _struct_sheet.number_strands 5 _struct_sheet.details 'strand_d is in two pieces'laÍ[ Example 1 - simple beta-barrel. N O N O N O N O N O N O 10--11--12--13--14--15--16--17--18--19--20 strand_a N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 30--31--32--33--34--35--36--37--38--39--40 strand_b N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 50--51--52--53--54--55--56--57--58--59--60 strand_c N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 70--71--72--73--74--75--76--77--78--79--80 strand_d N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 90--91--92--93--94--95--96--97--98--99-100 strand_e N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 110-111-112-113-114-115-116-117-118-119-120 strand_f N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 130-131-132-133-134-135-136-137-138-139-140 strand_g N O N O N O N O N O / \ / \ / \ / \ / \ N O N O N O N O N O N O 150-151-152-153-154-155-156-157-158-159-160 strand_h N O N O N O N O N O / \ / \ / \ / \ / \ Example 2 - five stranded mixed-sense sheet with one two-piece strand. N O N O N O N O -10--11--12--13--14--15--16--17--18-> strand_a N O N O N O N O N O | | | | | | | | | | O N O N O N O N O N <-119-118-117-116-115-114-113-112-111-110- strand_b O N O N O N O N O N \ / \ / \ / \ / \ O N O N O N O N O N O N <-41--40--39--38--37--36--35--34--33--32--31--30- strand_c O N O N O N O N O N O N | | | | | | | | | | | | N O N O N O N O N O N O strand_d1 -50--51--52-> -90--91--92--93--95--95--96--97-> strand_d2 N O N O N O N O N O | | | | | | | | | | | | O N O N O N O N O N O N <-80--79--78--77--76--75--74--73--72--71--70- strand_e O N O N O N O N O N inclusive_groupstruct_grouptÜÝÞßàáÒ Data items in the STRUCT_SHEET_HBOND category record details about the hydrogen bonding between residue ranges in a beta- sheet. It is necessary to treat hydrogen bonding independently of the designation of ranges, because the hydrogen bonding may begin in different places for the interactions of a given strand with the one preceding it and the one following it in the sheet.henoS1_struct_sheet_hbond.sheet_id_struct_sheet_hbond.range_id_1_struct_sheet_hbond.range_id_2‰ loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_1 strand_a strand_b 11 N 30 O 19 O 40 N sheet_1 strand_b strand_c 31 N 50 O 39 O 60 N sheet_1 strand_c strand_d 51 N 70 O 59 O 80 N sheet_1 strand_d strand_e 71 N 90 O 89 O 100 N sheet_1 strand_e strand_f 91 N 110 O 99 O 120 N sheet_1 strand_f strand_g 111 N 130 O 119 O 140 N sheet_1 strand_g strand_h 131 N 150 O 139 O 160 N sheet_1 strand_h strand_a 151 N 10 O 159 O 180 N loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_label_seq_id _struct_sheet_hbond.range_2_end_label_atom_id sheet_2 strand_a strand_b 20 N 119 O 18 O 111 N sheet_2 strand_b strand_c 110 N 33 O 118 N 41 O sheet_2 strand_c strand_d1 38 N 52 O 40 O 50 N sheet_2 strand_c strand_d2 30 N 96 O 36 O 90 N sheet_2 strand_d1 strand_e 51 N 80 O 51 O 80 N sheet_2 strand_d2 strand_e 91 N 76 O 97 O 70 N $K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand.e inclusive_groupstruct_groupe1234567c!''struct_sheet_hbond:atom_site:1struct_sheet_hbond:atom_site:2struct_sheet_hbond:atom_site:3struct_sheet_hbond:atom_site:4struct_sheet_hbond:struct_sheet:5struct_sheet_hbond:struct_sheet_range:6struct_sheet_hbond:struct_sheet_range:7t.......s....... ãäåæçèéêëìÁ Data items in the STRUCT_SHEET_ORDER category record details about the order of the residue ranges that form a beta-sheet. All order links are pairwise and the specified pairs are assumed to be adjacent to one another in the sheet. These data items are an alternative to the STRUCT_SHEET_TOPOLOGY data items and they allow all manner of sheets to be described.me:nof__struct_sheet_order.sheet_id_struct_sheet_order.range_id_1_struct_sheet_order.range_id_2&í loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense sheet_2 strand_a strand_b +1 anti-parallel sheet_2 strand_b strand_c +1 parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_c strand_d2 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_d2 strand_e +1 anti-parallels$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand. inclusive_groupstruct_group123i!''struct_sheet_order:struct_sheet:1struct_sheet_order:struct_sheet_range:2struct_sheet_order:struct_sheet_range:3...t... îïðñòóôõö÷j Data items in the STRUCT_SHEET_RANGE category record details about the residue ranges that form a beta-sheet. Residues are included in a range if they made beta-sheet-type hydrogen-bonding interactions with at least one adjacent strand and if there are at least two residues in the range.N no _struct_sheet_range.sheet_id_struct_sheet_range.id !« loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_1 strand_a ala A 20 ala A 30 1_555 sheet_1 strand_b ala A 40 ala A 50 1_555 sheet_1 strand_c ala A 60 ala A 70 1_555 sheet_1 strand_d ala A 80 ala A 90 1_555 sheet_1 strand_e ala A 100 ala A 110 1_555 sheet_1 strand_f ala A 120 ala A 130 1_555 sheet_1 strand_g ala A 140 ala A 150 1_555 sheet_1 strand_h ala A 160 ala A 170 1_555 loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_label_seq_id _struct_sheet_range.symmetry sheet_2 strand_a ala A 10 ala A 18 1_555 sheet_2 strand_b ala A 110 ala A 119 1_555 sheet_2 strand_c ala A 30 ala A 41 1_555 sheet_2 strand_d1 ala A 50 ala A 52 1_555 sheet_2 strand_d2 ala A 90 ala A 97 1_555 sheet_2 strand_e ala A 70 ala A 80 1_555$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand.1 inclusive_groupstruct_group 123 !struct_sheet_range:atom_site:1struct_sheet_range:atom_site:2struct_sheet_range:struct_sheet:3O ... ...-ùúûüýþÿžžžƒ Data items in the STRUCT_SHEET_TOPOLOGY category record details about the topology of the residue ranges that form a beta-sheet. All topology links are pairwise and the specified pairs are assumed to be successive in the amino-acid sequence. These data items are useful in describing various simple and complex folds, but they become inadequate when the strands in the sheet come from more than one chain. The STRUCT_SHEET_ORDER data items can be used to describe single- and multiple-chain-containing sheets.no!!_struct_sheet_topology.sheet_id_struct_sheet_topology.range_id_1_struct_sheet_topology.range_id_2bon5Ë loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_1 strand_a strand_b +1 parallel sheet_1 strand_b strand_c +1 parallel sheet_1 strand_c strand_d +1 parallel sheet_1 strand_d strand_e +1 parallel sheet_1 strand_e strand_f +1 parallel sheet_1 strand_f strand_g +1 parallel sheet_1 strand_g strand_h +1 parallel sheet_1 strand_h strand_a +1 parallel loop_ _struct_sheet_topology.sheet_id _struct_sheet_topology.range_id_1 _struct_sheet_topology.range_id_2 _struct_sheet_topology.offset _struct_sheet_topology.sense sheet_2 strand_a strand_c +2 anti-parallel sheet_2 strand_c strand_d1 +1 anti-parallel sheet_2 strand_d1 strand_e +1 anti-parallel sheet_2 strand_e strand_d2 -1 anti-parallel sheet_2 strand_d2 strand_b -2 anti-parallel$K Example 1 - simple beta-barrel. Example 2 - five stranded mixed-sense sheet with one two-piece strand.5 inclusive_groupstruct_group_123_$**struct_sheet_topology:struct_sheet:1struct_sheet_topology:struct_sheet_range:2struct_sheet_topology:struct_sheet_range:3... ...1žžžžž ž ž ž ž ž  Data items in the STRUCT_SITE category record details about portions of the structure that contribute to structurally relevant sites (e.g. active sites, substrate-binding subsites, metal-coordination sites)._snot__struct_site.id_‚ loop_ _struct_site.id _struct_site.details 'P2 site C' ; residues with a contact < 3.7 \%A to an atom in the P2 moiety of the inhibitor in the conformation with _struct_asym.id = C ; 'P2 site D' ; residues with a contact < 3.7 \%A to an atom in the P1 moiety of the inhibitor in the conformation with _struct_asym.id = D) ;ee‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.tr inclusive_groupstruct_groupOžžžžžžÇ Data items in the STRUCT_SITE_GEN category record details about the generation of portions of the structure that contribute to structurally relevant sites.no7c_struct_site_gen.id_struct_site_gen.site_id_ò loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.label_seq_id _struct_site_gen.symmetry _struct_site_gen.details 1 1 VAL A 32 1_555 . 2 1 ILE A 47 1_555 . 3 1 VAL A 82 1_555 . 4 1 ILE A 84 1_555 . 5 2 VAL B 232 1_555 . 6 2 ILE B 247 1_555 . 7 2 VAL B 282 1_555 . 8 2 ILE B 284 1_555 .. ‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. T inclusive_groupstruct_groupl12hestruct_site_gen:atom_site:1struct_site_gen:struct_site:2..ts..edžžžžžžžžžžq Data items in the STRUCT_SITE_KEYWORDS category record keywords describing the site.strnoor_struct_site_keywords.site_id_struct_site_keywords.text_G loop_ _struct_site_keywords.site_id _struct_site_keywords.text 'P2 site C' 'binding site' 'P2 site C' 'binding pocket' 'P2 site C' 'P2 site' 'P2 site C' 'P2 pocket' 'P2 site D' 'binding site' 'P2 site D' 'binding pocket' 'P2 site D' 'P2 site' 'P2 site D' 'P2 pocket'_‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.sh inclusive_groupstruct_groupo1e_i"struct_site_keywords:struct_site:1ru.ord. !ž"ž#ž$ž%ž&ž'ž(ž)ž*ž¦ Data items in the STRUCT_SITE_VIEW category record details about how to draw and annotate an informative view of the site.trno1 _struct_site_view.id] _struct_site_view.id 1 _struct_site_view.rot_matrix[1][1] 0.132 _struct_site_view.rot_matrix[1][2] 0.922 _struct_site_view.rot_matrix[1][3] -0.363 _struct_site_view.rot_matrix[2][1] 0.131 _struct_site_view.rot_matrix[2][2] -0.380 _struct_site_view.rot_matrix[2][3] -0.916 _struct_site_view.rot_matrix[3][1] -0.982 _struct_site_view.rot_matrix[3][2] 0.073 _struct_site_view.rot_matrix[3][3] -0.172 _struct_site_view.details ; This view highlights the site of ATAT-Netropsin interaction. ; ¨ Example 1 - based on NDB structure GDL001 by Coll, Aymami, Van Der Marel, Van Boom, Rich & Wang [Biochemistry (1989), 28, 310-320]. inclusive_groupstruct_group1struct_site_view:struct_site:1t_.ge..,ž-ž.ž/ž0ž1ž2ž3ž4ž5žo Data items in the SYMMETRY category record details about the space-group symmetry.nnoel_symmetry.entry_idraÏ _symmetry.entry_id '5HVP' _symmetry.cell_setting orthorhombic _symmetry.Int_Tables_number 18 _symmetry.space_group_name_H-M 'P 21 21 2'b‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. inclusive_groupsymmetry_group a10 symmetry:entry:1. A.a 7ž8ž9ž:ž;ž<ž=ž>ž?ž@ž‚ Data items in the SYMMETRY_EQUIV category list the symmetry-equivalent positions for the space group. noee_symmetry_equiv.id › loop_ _symmetry_equiv.id _symmetry_equiv.pos_as_xyz 1 '+x,+y,+z' 2 '-x,-y,z' 3 '1/2+x,1/2-y,-z' 4 '1/2-x,1/2+y,-z'd‚ Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP.etinclusive_groupsymmetry_group555BžCžDžEžFžGžF Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken.no_valence_param.atom_1_valence_param.atom_1_valence_valence_param.atom_2_valence_param.atom_2_valenceo loop_ _valence_param.atom_1 _valence_param.atom_1_valence _valence_param.atom_2 _valence_param.atom_2_valence _valence_param.Ro _valence_param.B _valence_param.ref_id _valence_param.details Cu 2 O -2 1.679 0.37 a . Cu 2 O -2 1.649 0.37 j . Cu 2 N -3 1.64 0.37 m '2-coordinate N' Cu 2 N -3 1.76 0.37 m '3-coordinate N' loop_ _valence_ref.id _valence_ref.reference a 'Brown & Altermatt (1985), Acta Cryst. B41, 244-247' j 'Liu & Thorp (1993), Inorg. Chem. 32, 4102-4205' m 'See, Krause & Strub (1998), Inorg. Chem. 37, 5369-5375'_L Example 1 - a bond-valence parameter list with accompanying references.inclusive_groupchemical_groupIžJžKžLžMžNž Data items in the VALENCE_REF category list the references from which the bond-valence parameters have been taken.tno_t_valence_ref.id_inclusive_groupchemical_groupshePžQžRžSž &/>IXcr}Œ•¤­¶ÃÎØãíø !+6@KU_it~‰“ž¨³½ÇÔÜäìôý!,5?JXbpzˆ’š¦³ÀÍÚæòÿ$-6?IR]hs€š§²½È×åïý-7EO]gu—¥¯½ÇÕßíö,;JYhw†•£°¾ÈÒÜæðú",6ALV`jt~ˆ’œ¦°ºÄÏÚåîôý  )/:EP\ht~ˆ’œ¦°ºÄÎØâí÷ "-6ALW_hqz…›¦±ºÃËÝèú  " - 8 C T _ p { Œ —   ° ¹ É Ò â ë ú    * 3 B K V c l w € ˜ ¤ ° ¼ Ç Ò Ý é ñ ù    & / 7 = E M U ] c n u { „ Š – Ÿ ª ° ¸ À È Ð Ø ã é ñ ú    ) 5 @ L W ] d o { ‡ ’ ž © µ À Æ Ì Ò Ø à è ð ø    ! ) 4 @ L W _ e m y „ •   « ² ¸ ¾ Æ Ð Ù ä ï ú (3:@FQ\cnz†’ž©°¼ÇÒÞéôú %,3>JUalu~…Œ—£®·¿ÇÍÔßåëóý&-8>DLR]foxˆ–¤¯»ÆÒÝèóþ #1<GR]hs~˜¨¸ÉÒâòý".:HWfr}ˆ“ž©´¿ÊÓÜåðû#0;GR]fqz…›¤­¸ÅÐØãñü'2=HS^gpy‚˜¡¬·ÂÍØãîù#,6@FLW_gow‡—Ÿ§¯·¿ÇÏ×ßçï÷ÿ#+19AHNT\dow}ƒ‹“›¤³¼ÊØçíö (3<CMVamvŒ—¢«³¼ÇÒÝèóþ &0:DNXbmvŒ—¢­¸ÃÎÙäïú(4BHNZep{†‘©µ¿ÉÓÝçñÿ)4?KWbntŠ• «¸ÆÑÜæðü"0;FQ\enw€‰’£©¯µ»ÁÇÍÓÙäðü$.8BLVan{†’ž©´¿ËÕÞéòû "-;FQ[gr}ˆ“ž©´ÀËÖãëóþ $*2;CNVaiqwŠ‘™¡©³»ÃÎÔÚâêõý$,4:@IQWagozˆŽ•£«²ºÅÍÕÛãëóû   ( . 4 < G M U ] c k v | ‚ ˆ Ž ” Ÿ § ¯ · ¿ Ç Ï × Ý ã ë ó û ! !!! !&!.!6!)I)Q)Y)d)o)|)‰)–)œ)§)¶)¿)Ï)ß)ì)ó)***"*+*5*@*I*P*W*b*n*z*†*’**§*±*»*Å*Ð*Û*æ*ò*ú*+ +++%+/+:+E+Q+Z+b+j+v+|+…++•+ +¨+°+¸+À+È+Ñ+Ü+è+ô+, ,,$,0,<,H,T,`,l,{,Š,™,¥,±,½,É,Õ,á,í,ù,---)-4-?-J-X-f-t-‚--™-¥-±-¾-Ç-Ó-ß-ë-÷-...'.6.E.Q.].i.u...™.¥.°.».Ê.Ó.á.ï.ý.// /)/5/A/M/Y/e/q/}/‰/˜/§/³/¿/Ë/×/ã/ï/û/000,050C0Q0_0j0v0‚0‘0š0¦0²0¾0Ê0Ö0â0î0ú0111*191H1W1c1o1{1‡1“1Ÿ1«1·1Ã1Ï1Û1ç1ò1ý122 2/282G2P2[2g2s22‹2—2£2¯2»2Ç2Ó2ß2ë2÷2333'333?3N3]3l3{3‡3“3Ÿ3«3·3Ã3Ï3Û3ç3ó3ÿ3 44#4/4;4F4Q4\4g4u4ƒ4‘4Ÿ4­4¸4Ä4Ð4Ü4è4õ4þ4555"5+545=5F5O5X5a5j5s5|5…5Ž5—5 5©5²5½5Æ5Ï5Ø5á5ê5ó5ü5666 6)626;6D6M6V6_6h6q6w6‚6Š66›6£6©6¯6µ6»6Á6Í6Ù6å6ñ6ü67 77#7/7;7F7O7Z7`7f7l7r7x7~7„7Š77–7œ7¨7´7À7Ì7Ø7ä7ð7ü7888$8*80868B8N8Z8f8r8~8Š8–8¡8¬8µ8¾8É8Ï8Õ8Û8á8ç8í8ó8ù8ÿ89 999)939>9F9N9V9^9f9n9z9†9’9ž9©9´9À9Ì9Ø9ã9î9ù9:::#:+:3:::B:M:U:_:g:m:u:}:…:‹:–:œ:¢:ª:°:¸:À:Ë:Ñ:×:Ý:è:î:ö:ü:; ;;;!;);6;>;F;N;T;_;e;k;s;y;;;•;;£;®;¹;À;Æ;Ì;×;ß;ç;ò;ø;< <<<<'</<7<?<I<Q<Y<a<k<s<{<ƒ<<—<Ÿ<§<±<¹<Æ<Ð<Û<è<ó<þ< =="=+=6=A=J=S=\=e=n=w=€=‰=’=›=¦=±=¼=Å=Õ=â=í=ø=> >>">,>6>>>F>N>V>^>f>n>v>~>†>Ž>–>ž>©>²>¼>Å>Ò>â>ì>ô>ü> ???%?/?7?A?K?U?_?l?v?€?†?Œ?’?˜?ž?©?¯?µ?»?Á?É?Ð?Ü?è?ô?@ @@#@.@:@F@R@^@j@v@@@@¦@¯@º@À@È@Ö@ä@í@ø@A AAAA*A5A=ACANATA[AaAhApA{AAŒA—A¢A­A´AºAÀAËAÑAØAÞAåAëAòAøAÿABBB*B2B:B@BFBQBXB^BfBlBrBzB€B†B‘BœB¢B­B´B»BÁBÌB×BßBêBòBøBþBC CCCC'C2C>CJCPCVC\CbChCnCtCzC€C†CŒC“C™C C§C®C´C¿CÇCÒCÙCßCåCëCñCüCD DDD&D,D7DBDMDUD[DcDjDqDwD‚DˆDDšD¡D©D¯DºDÅDÐDØDÞDéDïDöDýDEEE&E,E2E:E@EKEQEWE_EeEpE|EˆEŽE”EŸE¦E¬E·EÂEÈEÓEÙEáEìE÷EF FFFF*F5F;FAFLFSFZFbFhFsF~F‰FF•F›F¦F¬F²F¸FÃFËFÖFáFçFîFôFúFGGGGG'G2G8GCGNGYG_GjGuG{G†GG”GŸG¯G¸GÃGÎGÔGßGåGëGñGùGH HHH$H,H4HTGTPTYTbTkTtT}T†TT˜T¡TªT³T¼TÅTÎTÖTÞTæTñTU UU#U4UCULUVU_UiUsU‚UU›U¡U§U­UµU»UÁUÉUÑUØUàUèUðU÷UÿUVVVV&V-V5V=VEVKVRVZVbVjVrVzVV‡VV—VžV¦V®VµV½VÈVÑVÜVåVóVüVWWW$W-W8WAWLWUWcWnW{W‰W’W˜WžW¤W°W¼WÈWÎWÔWÚWàWæWìWòWøWþWXXX(X3X9X?XEXKXQXWXdXqX~X‹X˜X¥X²X¿XÌXÙXæXóXY YY'Y4YAYNY[YhYuY‚YYœY©Y¶YÃYÐYÝYêY÷YZZZ+Z8ZEZRZ_ZlZyZ„ZZ›Z¦Z±Z¼ZÊZÕZàZðZûZ[[![,[7[E[S[^[g[m[s[y[[…[‹[“[›[¢[¨[®[´[À[Ì[Ø[ä[ð[ü[\\\+\7\C\O\Z\a\i\r\z\‚\ˆ\Ž\™\ \©\²\»\Ä\Í\Ö\Ü\â\è\î\ô\ü\] ]]]#]+]1]9]?]E]P]X]`]h]o]u]{]ƒ]Ž]”]š]¢]¨]®]¶]¼]Ç]Ò]Ú]è]ö]^ ^^^(^5^=^K^Y^g^m^u^}^‹^˜^ ^¦^±^·^Ã^Ï^Û^ç^ó^ÿ^ __"_*_5_;_G_S___k_w_ƒ__›_¦_¬_·_½_É_Õ_á_í_ù_```(`2`;`C`N`W`]`e`k`q`x``†``”`›`¢`©`°`¸`¿`Æ`Í`Ø`ã`ï`û`a aaa+a6a„G„U„c„k„t„z„…„„“„ž„¥„µ„ńքá„ñ„……"…2…C…T…e…v…‡…˜…©…º…Ê…Ö…â…î…ú…†††&†1†9†A†M†Y†e†q†y†…†‘††¨†°†¸†À†É†Ï†Ú†å†í†õ†ý†‡‡‡‡$‡*‡0‡6‡<‡B‡H‡O‡[‡g‡s‡z‡‡ˆ‡‡—‡ž‡¥‡±‡½‡É‡Ô‡Ú‡à‡æ‡ì‡ó‡ú‡ˆˆˆˆˆ$ˆ+ˆ2ˆ9ˆ@ˆFˆLˆRˆXˆ^ˆdˆpˆ|ˆˆˆˆ–ˆˆ¤ˆ«ˆ³ˆ¿ˆËˆ×ˆâˆèˆîˆôˆûˆ‰ ‰‰!‰-‰9‰E‰Q‰\‰j‰x‰†‰•‰¤‰³‰¼‰Ë‰Ú‰è‰ñ‰ù‰Š ŠŠŠŠ$Š/Š5Š;ŠFŠLŠRŠXŠ^ŠiŠoŠuŠ~Š‰Š’Š˜Š Š§Š¯ŠºŠÅŠÐŠÛŠãŠëŠòŠùŠ‹‹‹‹‹#‹*‹1‹8‹?‹F‹Q‹Y‹a‹g‹r‹y‹„‹‹š‹¢‹ª‹±‹·‹½‹Ã‹Î‹Þ‹î‹ù‹ŒŒŒ/Œ?ŒJŒUŒ`ŒkŒvŒ|Œ‡Œ—Œ Œ«Œ»ŒËŒÖŒáŒìŒ÷ŒýŒ  />M\jyˆ—¦´ÃÒáðùŽŽŽ(Ž4Ž@ŽLŽWŽcŽoŽ{Ž†Ž’ŽžŽªŽµŽÀŽËŽÖŽÜŽçŽòŽúŽ)5ALXdp|ˆ“š¨¶ÁÇÍØãëöü $0<DJVbnz…Ž—¢ªµ½ÅÍÔÛâéð÷þ‘ ‘‘ ‘+‘6‘A‘L‘W‘`‘k‘u‘‘ˆ‘‘‘𑣑¬‘µ‘¾‘ǑБ ґԑ֑ؑڑܑޑà‘â‘䑿‘è‘ê‘Iõ‘’ ’’’$’+’2’9’@’G’N’U’`’k’r’y’„’’š’¥’°’¹’Ä’Ï’Ú’å’ê’õ’“ “““$“-“6“A“L“W“b“i“t““Š“““š“¡“ª“±“¸“Óȓӓړå“ð“û“”””#”,”3”:”E”P”[”f”q”|”‡”’””¢”­”¸”ÔΔٔä”ï”ú”•••&•1•<•G•R•]•h•s•|•‡•’••¨•³•¾•ŕЕەâ•í•ø•– ––"–-–8–C–N–U–Z–e–p–{–†––˜–¡–¨–­–¸–ÖΖٖä–ï–ú–———"—-—2—;—F—M—T—_—j—q—|—‡—’——¦—¯—¸—Á—Ê—Ó—Ü—å—î—÷—˜ ˜˜˜(˜1˜:˜C˜N˜Y˜d˜o˜x˜ƒ˜Ž˜™˜¤˜¯˜º˜Å˜Î˜Ù˜ä˜ë˜ò˜ù˜™™™!™(™/™:™A™H™O™V™a™h™o™z™…™™—™ž™¥™¬™³™º™Á™È™Ï™Ú™å™ð™ù™š ššš$š-š4š?šFšQš\šgšrš}š„š‹š•š š§š²š¹šÄšÏšØšâšìš÷š› ››#›.›9›D›O›Z›e›p›w›‚››”›Ÿ›ª›µ›À›Ë›Ö›á›è›ó›þ›œœœ"œ)œ4œ?œJœUœ`œgœnœyœ„œœšœ¥œ°œ·œÂœÉœÐœ×œâœéœðœûœ'2=DOVaju€‹–¡¨³ºÅÐÛâíøžžž ž+ž6žAžHžOžTžmmcif_pdbx.dic1.0667K This data block holds the Protein Data Bank Exchange Data dictionary.e0.0010.0020.0030.0040.0050.0060.0070.0080.0090.0100.0110.0120.0130.0140.0150.0160.0170.0180.0190.0201.0001.0011.0021.0031.0041.0051.0061.0071.0081.0091.0101.0111.0121.0131.0141.0151.0161.0171.0181.0191.0201.0211.0221.0231.0241.0251.0261.0271.0281.0291.0301.0311.0321.0331.0341.0351.0361.0371.0381.0401.0411.0421.0431.0441.0451.0461.0471.0481.0491.0501.0511.0521.0531.0541.0551.0561.0571.0581.0591.0601.0611.0621.0631.0641.06511.06521.06531.06541.06551.06561.06571.06581.06591.06601.06611.06621.06631.06641.06651.06661.0667e 2000-05-232000-06-062000-10-162000-10-242000-10-252000-10-262000-11-092001-01-222001-03-022001-04-182001-06-142001-06-282001-07-122002-02-282002-05-222002-08-052002-10-052003-07-072003-09-212003-10-302004-04-222004-05-212004-06-092004-06-162004-08-042004-09-282004-10-102004-11-022004-11-152005-01-132005-01-252005-03-082005-03-292005-04-052005-04-082005-04-152005-06-242005-06-272005-07-142005-07-212005-08-232005-10-122006-02-242006-03-012006-04-132006-04-182006-04-272006-05-012006-05-112006-06-122006-06-272006-08-102006-10-122006-10-162006-11-012006-11-052006-11-142006-12-152007-02-022007-03-202007-04-042007-05-202007-05-282007-05-302007-06-232007-08-142007-08-242007-11-182008-01-092008-01-242008-02-102008-05-292008-05-292008-06-092008-06-202008-07-162008-07-182008-07-252008-07-272008-07-302008-08-152008-08-192008-08-262008-09-032008-09-042008-09-122008-09-172008-09-182008-10-032008-10-042008-10-082008-10-152008-10-232008-10-302008-10-312008-11-102008-11-122008-11-172008-11-212008-11-252008-12-11ejF³u6¯{Ns§lª‰M-t?Is›Ñ¯9^ ?VŠ€‰5BBÖÑA…¼ÖnÄ7£BniR´u¥Cl¬0ãrò‘º7jÇSwWצ%;nR±:Pj»—HPÉC7=;à^S·^@FC Initial revision based on RCSB local dictionaries and EBI database schema. J. Westbrook and J. Ionides Changes: (jdw) + Added items in refine_hist and exptl_crystal_grow Changes: (jdw) + Move enumerations to examples for: _pdbx_nmr_exptl.type _pdbx_nmr_ensemble.conformer_selection_criteria _pdbx_nmr_software.name _struct_keywords.pdbx_keywords + Added _atom_site_anisotrop.pdbx_auth_* items + Added _struct_mon_prot_cis.pdbx_ + Added _struct_conn.pdbx_ptnr3_auth_* items. Changes: (jdw) + Added optional timestamps to data items. + Repositioned parent items in PDBX_POLY_SEQ_SCHEME. Changes: (jdw) + drop category PDBX_DATABASE_REMARK Changes: (jdw) + Added _exptl_crystal_grow.rcsb_pH_range. + Added category PDBX_STRUCT_SHEET_HBOND to hold single hydrogen bond registration between beta sheet strands. Changes: (jdw) + Added mandatory codes for _exptl_crystal_grow.pdbx_details and _exptl_crystal_grow.pdbx_pH_range. + Added missing data types and category ids in category pdbx_struct_sheet_hbond. + Updated data type for atom name references to atcode. + Updated aliases for _refine.overall_SU_B and _refine.overall_SU_ML. + Trimmed line lengths > 80 characters. Changes: (jdw) + Added item _pdbx_database_status.dep_release_code_sequence Changes: (jdw) + Added missing mandatory codes and reset aliases for _diffrn_radiation.pdbx_wavelenth_list. Changes: (jdw) + Added missing _item_type.codes for _refine_hist.number_atoms_solvent _refine_hist.number_atoms_total _refine.overall_SU_B _refine.overall_SU_ML _refine.pdbx_overall_ESU_R + Added CCP4 data items output from REFMAC V5. Changes: (jdw) + Moved enumerations to examples for _pdbx_nmr_spectrometer.field_strength + _atom_site.pdb_auth_atom_name data type changed from code to atcode. Changes: (jdw) + _atom_site_anisotrop.pdbx_auth_* aliases corrected. + adjust regex for date:time type Changes: (jdw) + enumerations->examples for _pdbx_nmr_representative.selection_criteria and _pdbx_database_related.db_name. + add regex for int and float ranges Changes: (jdw) + Add items for NMR model and PDB insert code to GEOM_BOND, GEOM_ANGLE, GEOM_CONTACT, and GEOM_TORSION categories. Changes: (jdw) + Add PDBX_ENTITY_NONPOLY and fix missing data type codes. Changes: (jdw) + Add PDBX_AUDIT category. Changes: (jdw) + Final corrections of recommendations for NMR and X-ray deposition for structural genomics. Changes: (jdw) + Integrated protein production data items. Changes: (jdw/hy) + Added additional phasing items for PDB_EXTRACT. Changes: (jdw/zf) + Fix cases where category keys are not flagged as mandatory + Add category PDBX_AUDIT_AUTHOR Changes: (jdw) + New packaging and naming + Integrate 3d em definitions + Relax enumerations to comply with existing legacy data. + Version to 1.000 Changes: (jdw) + Fixed incorrect category in _pdbx_audit_author.address + Added _citation.pdbx_database_id_DOI + Fixed placement of _chem_comp.pdbx_align. Moved this item to _chem_comp_atom.pdbx_align Changes: (jdw) + Added categories PDBX_DOMAIN, PDBX_SEQUENCE_RANGE, PDBX_FEATURE_ENTRY, PDBX_FEATURE_ASSEMBLY, PDBX_FEATURE_DOMAIN, and PDBX_FEATURE_SEQUENCE_RANGE. Changes: (jdw) + Fix miscellaneous unresolved links. Changes: (jdw) + Fix many data type errors in phasing section. + Add pdbx_contact_author Changes: (zkf,jdw) + Add missing pdbx_contact_author.postal_code item + Add missing pdbx_contact_author.city item + Add missing pdbx_contact_author.state_province item + Add enumerations in pdbx_contact_author.id + Modify enumerations in pdbx_contact_author.role Changes: (jdw) + Update enumerations in cryo-em dictionary. Changes: (jdw) + added pdbx_entity_prod_protocol, pdbx_exptl_crystal_grow_sol, pdbx_exptl_crystal_grow_comp, and pdbx_exptl_crystal_cryo_treatment categories + relax enumerations in cryo-em dictionary. + remove upper-bound for refine.occupancy_max Changes: (jdw) + fix typo in category save frame name pdbx_exptl_crystal_grow_comp. Changes: (zkf) + add _pdbx_database_status.status_code_sf item + add _pdbx_database_status.date_of_sf_release item + add _pdbx_database_status.status_code_mr item + add _pdbx_database_status.date_of_mr_release item + add _pdbx_database_status.SG_entry item + add _entity_poly.pdbx_target_identifier item + add pdbx_SG_project category + fixed enumeration values for _software.language Changes: (jdw) + change mandatory doc for _pdbx_database_status.SG_entry + fix key in category pdbx_database_PDB_obs_spr Changes: (jdw) + Included extensions from mmCIF dictionary... Changes: (fzk) + add _pdbx_refine_tls_group.beg_auth_asym_id + add _pdbx_refine_tls_group.end_auth_asym_id + add enumeration values 'SGC' and 'NPPSFA' for _pdbx_SG_project.initial_of_center + add enumeration values 'Structural Genomics Consortium' and 'National Project on Protein Structural and Functional Analyses' for _pdbx_SG_project.full_name_of_center + fix _item_description.description for _entity_poly.pdbx_target_identifier Changes: (kh/jdw) + added preliminary set of extensions for macromolecular powder diffraction experiments, including: _pdbx_exptl_pd (category) _pdbx_exptl_pd.entry.id _pdbx_exptl_pd.spec_preparation_pH _pdbx_exptl_pd.spec_preparation_pH_range _pdbx_exptl_pd.spec_preparation _diffrn_radiation.pdbx_analyzer _refine.pdbx_pd_number_of_powder_patterns _refine.pdbx_pd_number_of_points _refine.pdbx_pd_meas_number_of_points _refine.pdbx_pd_proc_ls_prof_R_factor _refine.pdbx_pd_proc_ls_prof_wR_factor _refine.pdbx_pd_Marquardt_correlation_coeff _refine.pdbx_pd_Fsqrd_R_factor _refine.pdbx_pd_ls_matrix_band_width Changes: (fzk) removed 'National Project on Protein Structural and Functional Analyses' from _pdbx_SG_project.full_name_of_center, added 'National Project on Protein Structural and Functional Analyses' to _pdbx_SG_project.project_name Changes: (jdw) + Temporarily remove definitions from Image CIF dictionary + Added mandatory code for _cell.reciprocal_angle_beta + Added mandatory code for _pdbx_entity_nonpoly.entity_id + Fixed category attribute for _reflns_shell.pdbx_chi_squared + Changed mandatory code for _software.citation_id Changes: (jdw) + remove _struct_keywords.text from category key Changes: (jdw) + remove _entity_keywords.text from category key Changes: (jdw) + aliases repointed for items in category pdbx_database_remark + Added the following items: _diffrn_detector.pdbx_frames_total _diffrn_detector.pdbx_collection_time_total _refine.pdbx_ls_sigma_Fsqd _reflns.pdbx_Rmerge_I_all _reflns.pdbx_netI_over_sigmaI _reflns.pdbx_res_netI_over_av_sigmaI_2 _reflns.pdbx_res_netI_over_sigmaI_2 _reflns_shell.pdbx_netI_over_sigmaI_all _reflns_shell.pdbx_netI_over_sigmaI_obs _struct_biol.pdbx_formula_weight _struct_biol.pdbx_formula_weight_method _struct_biol_gen.pdbx_PDB_order _phasing_MAD.pdbx_number_data_sets _phasing_MAD.pdbx_anom_scat_method _phasing_MIR.pdbx_number_derivatives _phasing_set.pdbx_temp_details + miscellaneous editorial changes in descriptions and enumerations. Changes: (BMcM) + added _reflns.threshold_expression and _publ_author.email + numerous minor changes to wordings of definitions to align with mmcif version 2.0.09 as released on International Tables G CD-ROM Changes: (jdw) + Added PDB_SOLN_SCATTER* definitions + Added _refln.pdbx_[F,I]_[minus,plus] and _refln.pdbx_[F,I]_[minus,plus]_sigma + Extend enumeration for _pdbx_database_status.status_code_sf Changes: (jdw) + Added _struct.pdbx_formula_weight and _struct.pdbx_formula_weight_method + Added _refln.pdbx_HL_A_iso, _refln.pdbx_HL_B_iso, _refln.pdbx_HL_C_iso, and _refln.pdbx_HL_D_iso + Added _phasing_set.pdbx_d_res_low/high _pdbx_phasing_MR.native_data_set_id + Added category pdbx_feature_monomer Changes: (jdw) + Correct typos in pdbx_feature_monomer. + Correct typos in examples in categories refine and publ_manuscript_incl Changes: (jdw) + added categories pdbx_refine_component, pdbx_chem_comp_descriptor, pdbx_chem_comp_identifier, pdbx_chem_comp_import,pdbx_chem_comp_atom_edit, pdbx_chem_comp_bond_edit, and pdbx_chem_comp_audit. + added stereochemistry and aromaticity flags to chem_comp_atom and chem_comp_bond. + added alternate component and atom nomenclature to chem_comp_atom. + added alternate model coordinates to chem_comp_atom category Changes: (jdw) + Fixed syntax issues (ie. extra loop_) in items in _pdbx_construct.* + Added missing category groups in standard dictionary section 1. + Fixed category error for item _chem_comp_atom.pdbx_align Changes: (jdw) + Add _pdbx_contact_author.continent + Remove enums for _pdbx_contact_author.country + Added EMDB, TARGETDB, PEPCDB to _pdbx_database_related.db_name examples and associated EM volume, associated NMR restraints, associated structure factors, and associated protein target sequence/protocol data to _pdbx_database_related.content_type. Changes: (jdw) + Correct alias for _struct_site_gen.pdbx_auth_ins_code. + Add enum 'polydeoxyribonucleotide/polyribonucleotide hybrid' to entity_poly.type. + update enums in pdbx_SG_project. Changes: (jdw) + fix data type for _entity_poly.type Changes: (jdw) + add 4 week enumeration/example for HOLD status items + add pdbx_ordinal items for chem_comp_atom/bond and pdbx_ambiguous_flag to chem_comp. Changes: (jdw) + add _chemp_comp.pdbx_replaces/pdbx_replaced_by Changes: (jdw) + Make _chemp_comp.pdbx_replaces a comma separated list. + Adjust enumerations for SG sites Changes: (jdw) + More additions to enumerations for SG sites. + revise enumerations for status codes. Changes: (zf) + fixed the alias for _pdbx_refine_tls_group.beg_auth_seq_id item Changes: (jdw) + Correct typo in new definitions - change _chem_comp_atom.pdbx_model_Cartn_[xyz]_2 to [xyz]_ideal + Add enum for NYSGXRC + Add enum for HOLD FOR 8 WEEKS. Changes: (jdw) +Added Categories: pdbx_helical_symmetry pdbx_point_symmetry pdbx_struct_entity_inst pdbx_struct_oper_list pdbx_struct_assembly pdbx_struct_assembly_gen pdbx_struct_asym_gen pdbx_struct_msym_gen pdbx_struct_legacy_oper_list pdbx_reflns_twin pdbx_struct_info pdbx_re_refinement pdbx_struct_assembly_prop pdbx_struct_ref_seq_feature pdbx_struct_ref_seq_feature_prop pdbx_struct_chem_comp_diagnostics +Added items: _pdbx_helical_symmetry.entry_id _pdbx_helical_symmetry.number_of_operations _pdbx_helical_symmetry.rotation_per_n_subunits _pdbx_helical_symmetry.rise_per_n_subunits _pdbx_helical_symmetry.n_subunits_divisor _pdbx_helical_symmetry.dyad_axis _pdbx_helical_symmetry.circular_symmetry _pdbx_point_symmetry.entry_id _pdbx_point_symmetry.Schoenflies_symbol _pdbx_point_symmetry.H-M_notation _pdbx_point_symmetry.circular_symmetry _pdbx_struct_entity_inst.details _pdbx_struct_entity_inst.entity_id _pdbx_struct_entity_inst.id _pdbx_struct_oper_list.id _pdbx_struct_oper_list.type _pdbx_struct_oper_list.name _pdbx_struct_oper_list.matrix[1][1] _pdbx_struct_oper_list.matrix[1][2] _pdbx_struct_oper_list.matrix[1][3] _pdbx_struct_oper_list.matrix[2][1] _pdbx_struct_oper_list.matrix[2][2] _pdbx_struct_oper_list.matrix[2][3] _pdbx_struct_oper_list.matrix[3][1] _pdbx_struct_oper_list.matrix[3][2] _pdbx_struct_oper_list.matrix[3][3] _pdbx_struct_oper_list.vector[1] _pdbx_struct_oper_list.vector[2] _pdbx_struct_oper_list.vector[3] _pdbx_struct_assembly.details _pdbx_struct_assembly.id _pdbx_struct_assembly_gen.entity_inst_id _pdbx_struct_assembly_gen.assembly_id _pdbx_struct_assembly_gen.oper_expression _pdbx_struct_asym_gen.entity_inst_id _pdbx_struct_asym_gen.asym_id _pdbx_struct_asym_gen.oper_expression _pdbx_struct_msym_gen.entity_inst_id _pdbx_struct_msym_gen.msym_id _pdbx_struct_msym_gen.oper_expression _pdbx_struct_legacy_oper_list.id _pdbx_struct_legacy_oper_list.name _pdbx_struct_legacy_oper_list.matrix[1][1] _pdbx_struct_legacy_oper_list.matrix[1][2] _pdbx_struct_legacy_oper_list.matrix[1][3] _pdbx_struct_legacy_oper_list.matrix[2][1] _pdbx_struct_legacy_oper_list.matrix[2][2] _pdbx_struct_legacy_oper_list.matrix[2][3] _pdbx_struct_legacy_oper_list.matrix[3][1] _pdbx_struct_legacy_oper_list.matrix[3][2] _pdbx_struct_legacy_oper_list.matrix[3][3] _pdbx_struct_legacy_oper_list.vector[1] _pdbx_struct_legacy_oper_list.vector[2] _pdbx_struct_legacy_oper_list.vector[3] _pdbx_reflns_twin.diffrn_id _pdbx_reflns_twin.crystal_id _pdbx_reflns_twin.type _pdbx_reflns_twin.operator _pdbx_reflns_twin.fraction _pdbx_reflns_twin.mean_I2_over_mean_I_square _pdbx_reflns_twin.mean_F_square_over_mean_F2 _struct_conn.pdbx_dist_value _pdbx_struct_info.type _pdbx_struct_info.value _pdbx_struct_assembly_prop.details _pdbx_re_refinement.entry_id _pdbx_re_refinement.citation_id _pdbx_re_refinement.details _pdbx_struct_assembly_prop.biol_id _pdbx_struct_assembly_prop.type _pdbx_struct_assembly_prop.value _pdbx_struct_assembly_prop.details _struct_biol.pdbx_aggregation_state _struct_biol.pdbx_assembly_method _entry.pdbx_DOI _citation.unpublished_flag _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id _entity_src_nat.pdbx_ncbi_taxonomy_id _pdbx_struct_ref_seq_feature.feature_id _pdbx_struct_ref_seq_feature.align_id _pdbx_struct_ref_seq_feature.type _pdbx_struct_ref_seq_feature.details _pdbx_struct_ref_seq_feature.pdb_strand_id _pdbx_struct_ref_seq_feature.asym_id _pdbx_struct_ref_seq_feature.beg_auth_seq_id _pdbx_struct_ref_seq_feature.end_auth_seq_id _pdbx_struct_ref_seq_feature.beg_seq_num _pdbx_struct_ref_seq_feature.end_seq_num _pdbx_struct_ref_seq_feature.beg_auth_mon_id _pdbx_struct_ref_seq_feature.end_auth_mon_id _pdbx_struct_ref_seq_feature.beg_pdb_ins_code _pdbx_struct_ref_seq_feature.end_pdb_ins_code _pdbx_struct_ref_seq_feature_prop.feature_id _pdbx_struct_ref_seq_feature_prop.property_id _pdbx_struct_ref_seq_feature_prop.type _pdbx_struct_ref_seq_feature_prop.value _pdbx_struct_ref_seq_feature_prop.details _pdbx_struct_ref_seq_feature_prop.beg_db_mon_id _pdbx_struct_ref_seq_feature_prop.end_db_mon_id _pdbx_struct_ref_seq_feature_prop.beg_db_seq_id _pdbx_struct_ref_seq_feature_prop.end_db_seq_id Changes: (jdw) + Correct typos pdbx_chem_comp_descriptors/identifiers + add ordinal data items to these cateogories. + added _pdbx_refine.free_R_error_no_cutoff Changes: (jdw) + Adjust mandatory codes for pdbx_entity_inst_id. Changes: (jdw) + missing data types in pdbx_struct_msym/asym_gen. + _citation.pdbx_unpublished enum typo Changes: (jdw) + revise category keys in pdbx_chem_comp_atom_edit and pdbx_chem_comp_bond_edit. + removed unused category pdbx_chem_comp_protonation_site + added _chem_comp.pdbx_model_coordinates_details and _chem_comp.pdbx_ideal_coordinates_details. Changes: (jdw) + corrected type in _chem_comp.pdbx_ideal_coordinates_details _chem_comp.pdbx_model_coordinates_details definitions. + added _chem_comp.pdbx_ideal_coordinates_missing_flag + added _chem_comp.pdbx_model_coordinates_missing_flag + In chem_comp_atom /bond - added missing enumerations for atom/bond stereo_config and aromatic flags. + added PUBCHEM_SID and PUBCHEM_CID to pdbx_chem_comp_identifier.type. Changes: (jdw) + Added category PDBX_VERSION. Changes: (jdw) + skip version 1.039 to sync with remediation dictionary version. + Updated enumerations and boundary values for _pdbx_database_status.deposit_site *.isotopic_labeling, _citation.pdbx_database_id_PubMed. Changes: (jdw) Adjust category key for PDBX_VERSION category. Update definition of _pdbx_struct_oper_list.id Changes: (jdw) + Add _software.classification to category key. + Change enumerations for _pdbx_chem_comp_descriptors.program and _pdbx_chem_comp_identifiers.program to examples. + Make category keys in audit_conform mandatory + remove incorrect parent-child link to _pdbx_struct_assembly_gen.oper_expression + Added _pdbx_struct_assembly_gen.asym_id_list and replaced _pdbx_struct_assembly_gen.entity_inst_id with this item in the key for this category. Suppressed parent child relationships between _pdbx_struct_entity_inst.id and categories outside the _pdbx_struct_* group. + Added _chem_comp.pdbx_model_coordinates_db_code, _chem_comp.pdbx_initial_date, _chem_comp.pdbx_modified_date. + Data types changed to int for - _atom_site.pdbx_PDB_model_num, _struct_conf.pdbx_PDB_helix_length, _pdbx_poly_seq_scheme.ndb_seq_num, _pdbx_struct_sheet_hbond.range_1_label_seq_id, _pdbx_struct_sheet_hbond.range_2_label_seq_id, _atom_site_anisotrop.pdbx_label_seq_id, _struct_conn.pdbx_ptnr3_label_seq_id. + _em_vitrification.humidity data type changed to float. + category key for refine_ls_restr_ncs changed to _refine_ls_restr_ncs.dom_id, _refine_ls_restr_ncs.pdbx_type, _refine_ls_restr_ncs.pdbx_asym_id. Changes: (jdw) + adjust child data types for consistency with parent types. + removed aliases to local status items in pdbx_database_status. Changes: (jdw/as) + added _citation_author.ordinal to category key + remove duplicate data item specifications in category entity_src_gen + miscellaneous corrections to data item references in definitions + make all 'replaces/replacedby' relationships reciprocal + make all key items mandatory. + add program and program_version to the key of category pdbx_chem_comp_identifier + suppress aliases to the ebi_extension dictionary. Changes: (jdw) + change data type for _pdbx_database_PDB_obs_spr.replace_pdb_id to line + remove parent/child relationship for - _chem_comp.mon_nstd_parent_comp_id + extend enumerations for _pdbx_SG_project + data type _diffrn_detector.pdbx_collection_date made yyyy-mm-dd:hh:mm-flex + extend enumerations for _pdbx_nmr_exptl_sample.concentration_units + make pdbx_database_status - author_release_status and recvd_initial_deposition_date items optional + adjust enumeration case for _pdbx_chem_comp_descriptor.type + supress parent relationship for _phasing_MIR_der_site.atom_type_symbol + uchar3 adjusted to accept all possible 3-letter-code values - + extended enumeration for _software.language + data type for _chem_comp.mon_nstd_parent_comp_id changed to uline Changes: (jdw/kh/zf) + Replace ebi_validate_* categories with pdbx_validate_* categories including categories describing planar deviations. These categories provide placeholder definitions for mapping PDB REMARK 500 validation data and other PDB remarks - Added categories: pdbx_validate_close_contact,pdbx_validate_symm_contact,pdbx_validate_rmsd_bond, pdbx_validate_rmsd_angle,pdbx_validate_torsion,pdbx_validate_peptide_omega, pdbx_validate_chiral,pdbx_validate_planes,pdbx_validate_planes_atom, pdbx_validate_main_chain_plane, pdbx_struct_conn_angle, pdbx_unobs_or_zero_occ_residues pdbx_unobs_or_zero_occ_atoms, pdbx_struct_mod_residue, and pdbx_entry_details + Add 'identity operation' to enums for _pdbx_struct_oper_list.type + _chem_comp.pdbx_processing_site added. Changes: (jdw/kh/zf) + Add categories pdbx_struct_ref_seq_insertion and pdbx_struct_ref_seq_deletion. Changes: (jdw/kh) + allow leading '+' for data type int + add '[]' to allowed characters for data types code and ucode - + make items other than the category key in ENTITY_SRC_NAT optional. + Added _entity_poly.rcsb_build_self_reference, _refine.pdbx_overall_phase_error and _refine_ls_shell.pdbx_phase_error + Added contributed items from Howard Einsphar and Manfred Weiss - _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all Changes (jdw,zf): + make _pdbx_validate_close_contact.symm_as_xyz_1,2 optional Changes: (jw): + Added contributed item from Acta Cryst. editors by way of Brian McMahon, _reflns.pdbx_d_opt. Changes: (jdw) + Added- _refine_ls_restr_ncs.pdb_ens_id, _struct_ncs_dom.pdbx_ens_id, _struct_ncs_dom_lim.pdbx_ens_id. + Removed parent-child references to the atom_site category from categories pdbx_unobs_or_zero_occ_atoms/residues. ** Note this is the last version of the dictionary supporting version PDB 3.1 files. Changes: (jdw) + This dictionary is the first version supporting PDB V3.2 + Added- _refine_ls_restr_ncs.pdbx_ens_id, _struct_ncs_dom.pdbx_ens_id, _struct_ncs_dom_lim.pdbx_ens_id to category keys - Changes: (jdw) + Removed parent child constraints from items - _pdbx_refine_tls_group.beg_label_seq_id _pdbx_refine_tls_group.beg_label_asym_id _pdbx_refine_tls_group.end_label_seq_id _pdbx_refine_tls_group.end_label_asym_id Changes: (jdw) Make the following items made optional - _pdbx_struct_assembly_prop.details _ndb_struct_na_base_pair.i_PDB_ins_code _ndb_struct_na_base_pair.j_PDB_ins_code _ndb_struct_na_base_pair_step.i_PDB_ins_code_1 _ndb_struct_na_base_pair_step.j_PDB_ins_code_1 _ndb_struct_na_base_pair_step.i_PDB_ins_code_2 _ndb_struct_na_base_pair_step.j_PDB_ins_code_2 _struct_ref_seq_dif.db_mon_id _struct_ncs_dom_lim.beg_label_alt_id _struct_ncs_dom_lim.end_label_alt_id _struct_site_gen.label_alt_id _pdbx_struct_mod_residue.details _refine.ls_d_res_low _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr2_label_atom_id _struct_ref_seq_dif.mon_id _struct_ref_seq_dif.seq_num Parent child corrections in categories pdbx_poly_seq_scheme (entity_id exchange parent and child references) struct_ref_seq_dif Remove the following items from category key and make optional. _entity_name_com.name _entity_name_sys.name _pdbx_nmr_software.version _software.version Add approximate regex for Enzyme Commission number. Changes: (jdw/cl) Added items: _em_experiment.entry_id _em_experiment.reconstruction_method _em_experiment.specimen_type _em_single_particle_entity.entry_id _em_single_particle_entity.symmetry_type Updated enumerations for: _em_assembly.aggregation_state Changes: (jdw): Added - _struct.pdbx_model_type_details Changes: (jdw): + _pdbx_nmr_refine.method made optional: + adjust data type regular expression for ec-type + add _chem_comp_atom.pdbx_component_atom_id + add _chem_comp_atom.pdbx_component_comp_id + add _chem_comp_atom.pdbx_subcomponent_list + added _pdbx_chem_comp_feature.comp_id, _pdbx_chem_comp_feature.type, _pdbx_chem_comp_feature.value and _pdbx_chem_comp_feature.source + _chem_comp.type added enumeration - 'peptide-like' + added _pdbx_coordinate_model.asym_id and _pdbx_coordinate_model.type + _reflns_shell.d_res_low _refine_ls_shell.d_res_low removed from key + _pdbx_nmr_software.authors made type text + _phasing_MAD_clust.id made type line + _phasing_MAD_expt.id made type line + add enumerations for sg projects + addjust parent child relationships for refine_ls_restr_ncs Changes: (jdw): + correct item_link for _pdbx_validate_chiral.auth_comp_id Changes: (jdw): + update enumerations in _pdbx_database_related.content_type with 'split entry' + _pdbx_database_related.content_type added to key of this category. Changes: (jdw): + Add _pdbx_entity_annotation.source, _pdbx_chem_comp_feature.support + Make _pdbx_entity_annotation.text part of category key + Correct typo in enumeration in _pdbx_reflns_twin.type + Add enumerations for antibiotics to _entity.type and _entity_poly.type. Changes: (jdw) + Added _pdbx_poly_seq_scheme.hetero Changes: (jdw) + added pdbx_refine_id to the following category keys to distinguish joint refinement methods: refine refine_analyze refine_hist refine_ls_restr refine_ls_restr_ncs refine_ls_shell pdbx_refine_tls pdbx_refine_tls_group pdbx_refine pdbx_xplor_file pdbx_refine_aux_file Changes: (jdw) + Add category pdbx_atom_site_aniso_tls + Add category pdbx_struct_chem_comp_feature Changes: (jdw) + Removed item_linked constraints on author identifiers and residue ranges in pdbx_refine_tls_group. Residue ranges treated as author provided parameters used for program input not necessarily corresponding to observed residues in the deposited entry. + Added _pdbx_refine_tls_group.selection_details to capture text description of TLS selection group. + Simplified category key for struct_ncs_dom_lim. + Added struct_ncs_dom_lim.selection_details + Updated examples for _exptl.method + Relax data type _refine.pdbx_refine_id and all of its children. + Make _struct_ncs_dom_lim.label_alt_id optional + Correct alias on _pdbx_refine.pdbx_refine_id Changes (jdw): + add _pdbx_reflns_twin.domain_id + add _pdbx_reflns_twin.operator to category key + adjust mandatory codes in pdbx_reflns_twin Changes (jdw): + Remove parent item for _refine_hist.pdbx_refine_id Changes (jdw): + adjust enumeratiom for _pdbx_database_related.content_type Changes (jdw): + add _software.pdbx_ordinal and _pdbx_nmr_software.ordinal and make these category keys in these categories. + set _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id type to line Changes (jdw): +add _pdbx_nmr_exptl_sample.concentration_range Changes (jdw): + add _atom_site.pdbx_formal_charge Changes (jdw): + added _reflns.pdbx_number_measured_all. Changes (jdw): + add _chem_comp.type 'peptide linking' Changes (jdw): + add _audit_author.pdbx_ordinal and make this category key for this audit_author category. + allow whitespace for all entity_src_gen.*taxonomy_id items. + add _pdbx_struct_assembly.oligomeric_details Changes (jdw): Added enum 'Medical Structural Genomics of Pathogenic Protozoa' /MSGPP Changes (jdw): + remove spaces from enumerations in pdbx_reflns_twin.operator. + add enumeration for oligomeric_details + added items - _exptl_crystal.pdbx_mosaicity _exptl_crystal.pdbx_mosaicity_esd _reflns_shell.pdbx_rejects _diffrn_reflns.pdbx_d_res_low _diffrn_reflns.pdbx_d_res_high _diffrn_reflns.pdbx_percent_possible_obs _diffrn_reflns.pdbx_Rmerge_I_obs _diffrn_reflns.pdbx_Rsym_value _diffrn_reflns.pdbx_chi_squared _diffrn_reflns.pdbx_redundancy _diffrn_reflns.pdbx_rejects _diffrn_reflns.pdbx_observed_criterion _diffrn_reflns.pdbx_number_obs _pdbx_diffrn_reflns_shell.diffrn_id _pdbx_diffrn_reflns_shell.d_res_low _pdbx_diffrn_reflns_shell.d_res_high _pdbx_diffrn_reflns_shell.percent_possible_obs _pdbx_diffrn_reflns_shell.Rmerge_I_obs _pdbx_diffrn_reflns_shell.Rsym_value _pdbx_diffrn_reflns_shell.chi_squared _pdbx_diffrn_reflns_shell.redundancy _pdbx_diffrn_reflns_shell.rejects _pdbx_diffrn_reflns_shell.number_obs + add additional enumerations for oligomeric_details + add _exptl.method to category key. + change oligomeric_details enumerations from -mer to -meric + make _struct_mon_prot_cis.pdbx_id ordinal key for this category. Changes (jdw): + Add enumeration for InChIKey to _pdbx_chem_comp_descriptor.type + Add - 120-meric 180-meric 240-meric 62-meric 108-meric to oligomeric_details + Add viral symmetry descriptions to oligomeric_details: cyclic tetrahedral dihedral octahedral icosahedral to oligomeric_details + Add pseudo-merohedral to _pdbx_reflns_twin.type enumeration + Add item _pdbx_struct_assembly.oligomeric_count which provides integer count of the members of the assembly corresponding to the text description in oligomeric_details. + Add item _pdbx_struct_oper_list.symmetry_operation to hold symop in (x,y,z) format. + _pdbx_entity_src_gen.ncbi_taxonomy_id, _pdbx_entity_src_gen.organism_scientific and _pdbx_entity_src_gen.organism_common_name added to capture biological origin of synthetic molecule. Updates in EM data items: (cb,cl,jw): + Modified the data type code - change "line" to "text": _em_assembly.composition _em_assembly.name _em_3d_fitting.software_name _em_entity_assembly.ebi_expression_system _em_vitrification.instrument _em_imaging.specimen_holder_type + Inserted missing items. _em_3d_reconstruction.euler_angles_details _em_3d_reconstruction.num_class_averages _em_3d_reconstruction.software _em_entity_assembly.mutant_flag _em_entity_assembly.number_of_copies _em_entity_assembly.oligomeric_details _em_imaging.astigmatism _em_imaging.electron_beam_tilt_params + Added "NONE" to the enumeration list for _em_vitrification.cryogen_name + Added "OTHER" to the enumeration list for _em_virus_entity.virus_isolate + Updated enumeration list for _em_image_scans.scanner_model 'NIKON SUPER COOLSCAN 9000' 'NIKON COOLSCAN' 'PRIMESCAN' 'IMAGE SCIENCE PATCHWORK DENSITOMETER' 'EIKONIX IEEE 488' + Updated enumeration list for _em_imaging.specimen_holder_model _item_enumeration.value 'JEM3200FSC CRYOHOLDER' 'PHILIPS ROTATION HOLDER' 'HOME BUILD' 'JEOL' 'SIDE ENTRY, EUCENTRIC' + Updated the enumeration list for _em_microscope.model: _item_enumeration.value 'JEM2200FS' 'JEM3200FSC' 'PHILIPS EM400' 'PHILIPS EM420' 'JEOL 1200EX II' 'FEI TECNAI G20' 'ZEISS LEO 912' 'TECNAI G2' + Added the following items for the polymer reference dictionary. These items will appear only in the polymer reference dictionary, and not in any PDB entry data files. + Unused category _pdbx_entity_annotation renamed to _pdbx_reference_entity_annoation. _pdbx_reference_entity.id _pdbx_reference_entity.description _pdbx_reference_entity.details _pdbx_reference_entity.formula_weight _pdbx_reference_entity.formula_weight _pdbx_reference_entity.formula _pdbx_reference_entity.type _pdbx_reference_entity.name _pdbx_reference_entity.represent_as _pdbx_reference_entity.3-letter-code _pdbx_reference_entity_synonyms.entity_id _pdbx_reference_entity_synonyms.name _pdbx_reference_entity_components.entity_id _pdbx_reference_entity_components.names _pdbx_reference_entity_poly.entity_id _pdbx_reference_entity_poly.nstd_chirality _pdbx_reference_entity_poly.nstd_linkage _pdbx_reference_entity_poly.nstd_monomer _pdbx_reference_entity_poly.number_of_monomers _pdbx_reference_entity_poly.type _pdbx_reference_entity_poly_seq.entity_id _pdbx_reference_entity_poly_seq.mon_id _pdbx_reference_entity_poly_seq.num _pdbx_reference_entity_poly_seq.nstd_mon_parent_id _pdbx_reference_entity_annotation.entity_id _pdbx_reference_entity_annotation.text _pdbx_reference_entity_annotation.type _pdbx_reference_entity_annotation.support _pdbx_reference_entity_annotation.source _pdbx_reference_entity_feature.entity_id _pdbx_reference_entity_feature.type _pdbx_reference_entity_feature.support _pdbx_reference_entity_feature.value _pdbx_reference_entity_feature.source _pdbx_reference_entity_src_nat.entity_id _pdbx_reference_entity_src_nat.organism_scientific _pdbx_reference_entity_src_nat.strain iI                           "'%(!    !                  atom_siteatom_site_anisotropatom_sitesatom_sites_altatom_sites_alt_ensatom_sites_alt_genatom_sites_footnoteatom_typeauditaudit_authoraudit_conformaudit_contact_authoraudit_linkcellcell_measurementcell_measurement_reflnchem_compchem_comp_anglechem_comp_atomchem_comp_bondchem_comp_chirchem_comp_chir_atomchem_comp_linkchem_comp_planechem_comp_plane_atomchem_comp_torchem_comp_tor_valuechem_linkchem_link_anglechem_link_bondchem_link_chirchem_link_chir_atomchem_link_planechem_link_plane_atomchem_link_torchem_link_tor_valuechemicalchemical_conn_atomchemical_conn_bondchemical_formulacitationcitation_authorcitation_editorcomputingdatabasedatabase_2database_PDB_caveatdatabase_PDB_matrixdatabase_PDB_remarkdatabase_PDB_revdatabase_PDB_rev_recorddatabase_PDB_tvectdiffrndiffrn_attenuatordiffrn_detectordiffrn_measurementdiffrn_orient_matrixdiffrn_orient_reflndiffrn_radiationdiffrn_radiation_wavelengthdiffrn_reflndiffrn_reflnsdiffrn_reflns_classdiffrn_scale_groupdiffrn_sourcediffrn_standard_reflndiffrn_standardsem_2d_crystal_growem_2d_projection_selectionem_3d_fittingem_3d_fitting_listem_3d_reconstructionem_assemblyem_bufferem_buffer_componentsem_detectorem_electron_diffractionem_electron_diffraction_patternem_electron_diffraction_phaseem_entity_assemblyem_entity_assembly_listem_euler_angle_distributionem_experimentem_icos_virus_shellsem_image_scansem_imagingem_sample_preparationem_sample_supportem_single_particle_entityem_virus_entityem_vitrificationentityentity_keywordsentity_linkentity_name_comentity_name_sysentity_polyentity_poly_seqentity_src_genentity_src_natentryentry_linkexptlexptl_crystalexptl_crystal_faceexptl_crystal_growexptl_crystal_grow_compgeomgeom_anglegeom_bondgeom_contactgeom_hbondgeom_torsionjournaljournal_indexndb_original_ndb_coordinatesndb_struct_conf_nandb_struct_feature_nandb_struct_na_base_pairndb_struct_na_base_pair_steppdbx_SG_projectpdbx_atom_site_aniso_tlspdbx_auditpdbx_audit_authorpdbx_bufferpdbx_buffer_componentspdbx_chem_comp_atom_editpdbx_chem_comp_auditpdbx_chem_comp_bond_editpdbx_chem_comp_descriptorpdbx_chem_comp_featurepdbx_chem_comp_identifierpdbx_chem_comp_importpdbx_constructpdbx_construct_featurepdbx_contact_authorpdbx_coordinate_modelpdbx_database_PDB_obs_sprpdbx_database_messagepdbx_database_procpdbx_database_relatedpdbx_database_remarkpdbx_database_statuspdbx_diffrn_reflns_shellpdbx_domainpdbx_domain_rangepdbx_entity_assemblypdbx_entity_namepdbx_entity_nonpolypdbx_entity_prod_protocolpdbx_entity_src_gen_characterpdbx_entity_src_gen_chrompdbx_entity_src_gen_clonepdbx_entity_src_gen_clone_ligationpdbx_entity_src_gen_clone_recombinationpdbx_entity_src_gen_expresspdbx_entity_src_gen_express_timepointpdbx_entity_src_gen_fractpdbx_entity_src_gen_lysispdbx_entity_src_gen_prod_digestpdbx_entity_src_gen_prod_otherpdbx_entity_src_gen_prod_other_parameterpdbx_entity_src_gen_prod_pcrpdbx_entity_src_gen_proteolysispdbx_entity_src_gen_purepdbx_entity_src_gen_refoldpdbx_entity_src_synpdbx_entry_detailspdbx_exptl_crystal_cryo_treatmentpdbx_exptl_crystal_grow_comppdbx_exptl_crystal_grow_solpdbx_exptl_pdpdbx_feature_assemblypdbx_feature_domainpdbx_feature_entrypdbx_feature_monomerpdbx_feature_sequence_rangepdbx_helical_symmetrypdbx_nmr_constraintspdbx_nmr_detailspdbx_nmr_ensemblepdbx_nmr_ensemble_rmspdbx_nmr_exptlpdbx_nmr_exptl_samplepdbx_nmr_exptl_sample_conditionspdbx_nmr_force_constantspdbx_nmr_refinepdbx_nmr_representativepdbx_nmr_sample_detailspdbx_nmr_softwarepdbx_nmr_spectrometerpdbx_nonpoly_schemepdbx_phasing_MAD_setpdbx_phasing_MAD_set_shellpdbx_phasing_MAD_set_sitepdbx_phasing_MAD_shellpdbx_phasing_MRpdbx_phasing_dmpdbx_phasing_dm_shellpdbx_point_symmetrypdbx_poly_seq_schemepdbx_prerelease_seqpdbx_re_refinementpdbx_reference_entitypdbx_reference_entity_annotationpdbx_reference_entity_componentspdbx_reference_entity_featurepdbx_reference_entity_polypdbx_reference_entity_poly_seqpdbx_reference_entity_src_natpdbx_reference_entity_synonymspdbx_refinepdbx_refine_aux_filepdbx_refine_componentpdbx_refine_tlspdbx_refine_tls_grouppdbx_reflns_twinpdbx_robot_systempdbx_sequence_rangepdbx_soln_scatterpdbx_soln_scatter_modelpdbx_struct_assemblypdbx_struct_assembly_genpdbx_struct_assembly_proppdbx_struct_asym_genpdbx_struct_chem_comp_diagnosticspdbx_struct_chem_comp_featurepdbx_struct_conn_anglepdbx_struct_entity_instpdbx_struct_infopdbx_struct_legacy_oper_listpdbx_struct_mod_residuepdbx_struct_msym_genpdbx_struct_oper_listpdbx_struct_ref_seq_deletionpdbx_struct_ref_seq_featurepdbx_struct_ref_seq_feature_proppdbx_struct_ref_seq_insertionpdbx_struct_sheet_hbondpdbx_unobs_or_zero_occ_atomspdbx_unobs_or_zero_occ_residuespdbx_validate_chiralpdbx_validate_close_contactpdbx_validate_main_chain_planepdbx_validate_peptide_omegapdbx_validate_planespdbx_validate_planes_atompdbx_validate_rmsd_anglepdbx_validate_rmsd_bondpdbx_validate_symm_contactpdbx_validate_torsionpdbx_versionpdbx_xplor_filephasingphasing_MADphasing_MAD_clustphasing_MAD_exptphasing_MAD_ratiophasing_MAD_setphasing_MIRphasing_MIR_derphasing_MIR_der_reflnphasing_MIR_der_shellphasing_MIR_der_sitephasing_MIR_shellphasing_averagingphasing_isomorphousphasing_setphasing_set_reflnpublpubl_authorpubl_bodypubl_manuscript_inclrefinerefine_B_isorefine_analyzerefine_funct_minimizedrefine_histrefine_ls_classrefine_ls_restrrefine_ls_restr_ncsrefine_ls_restr_typerefine_ls_shellrefine_occupancyreflnrefln_sys_absreflnsreflns_classreflns_scalereflns_shellsoftwarespace_groupspace_group_symopstructstruct_asymstruct_biolstruct_biol_genstruct_biol_keywordsstruct_biol_viewstruct_confstruct_conf_typestruct_connstruct_conn_typestruct_keywordsstruct_mon_detailsstruct_mon_nuclstruct_mon_protstruct_mon_prot_cisstruct_ncs_domstruct_ncs_dom_limstruct_ncs_ensstruct_ncs_ens_genstruct_ncs_operstruct_refstruct_ref_seqstruct_ref_seq_difstruct_sheetstruct_sheet_hbondstruct_sheet_orderstruct_sheet_rangestruct_sheet_topologystruct_sitestruct_site_genstruct_site_keywordsstruct_site_viewsymmetrysymmetry_equivvalence_paramvalence_refr    cartesian_coordinatecartesian_coordinate_esdcell_anglecell_angle_esdcell_lengthcell_length_esdfractional_coordinatefractional_coordinate_esdmatrixmiller_indexmm_atom_site_auth_labelmm_atom_site_labelvector_pd     %              &%&&&%&'''& %%%%%%%%%""" %%%%%%%%%""""!       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e_pdbx_refine_aux_file.pdbx_refine_id_pdbx_refine_aux_file.serial_no_pdbx_refine_component.B_iso_pdbx_refine_component.B_iso_main_chain_pdbx_refine_component.B_iso_side_chain_pdbx_refine_component.auth_asym_id_pdbx_refine_component.auth_comp_id_pdbx_refine_component.auth_seq_id_pdbx_refine_component.connect_pdbx_refine_component.correlation_pdbx_refine_component.correlation_main_chain_pdbx_refine_component.correlation_side_chain_pdbx_refine_component.density_index_pdbx_refine_component.density_index_main_chain_pdbx_refine_component.density_index_side_chain_pdbx_refine_component.density_ratio_pdbx_refine_component.density_ratio_main_chain_pdbx_refine_component.density_ratio_side_chain_pdbx_refine_component.label_alt_id_pdbx_refine_component.label_asym_id_pdbx_refine_component.label_comp_id_pdbx_refine_component.label_seq_id_pdbx_refine_component.real_space_R_pdbx_refine_component.real_space_R_main_chain_pdbx_refine_component.real_space_R_side_chain_pdbx_refine_component.shift_pdbx_refine_component.shift_main_chain_pdbx_refine_component.shift_side_chain_pdbx_refine_tls.L[1][1]_pdbx_refine_tls.L[1][1]_esd_pdbx_refine_tls.L[1][2]_pdbx_refine_tls.L[1][2]_esd_pdbx_refine_tls.L[1][3]_pdbx_refine_tls.L[1][3]_esd_pdbx_refine_tls.L[2][2]_pdbx_refine_tls.L[2][2]_esd_pdbx_refine_tls.L[2][3]_pdbx_refine_tls.L[2][3]_esd_pdbx_refine_tls.L[3][3]_pdbx_refine_tls.L[3][3]_esd_pdbx_refine_tls.S[1][1]_pdbx_refine_tls.S[1][1]_esd_pdbx_refine_tls.S[1][2]_pdbx_refine_tls.S[1][2]_esd_pdbx_refine_tls.S[1][3]_pdbx_refine_tls.S[1][3]_esd_pdbx_refine_tls.S[2][1]_pdbx_refine_tls.S[2][1]_esd_pdbx_refine_tls.S[2][2]_pdbx_refine_tls.S[2][2]_esd_pdbx_refine_tls.S[2][3]_pdbx_refine_tls.S[2][3]_esd_pdbx_refine_tls.S[3][1]_pdbx_refine_tls.S[3][1]_esd_pdbx_refine_tls.S[3][2]_pdbx_refine_tls.S[3][2]_esd_pdbx_refine_tls.S[3][3]_pdbx_refine_tls.S[3][3]_esd_pdbx_refine_tls.T[1][1]_pdbx_refine_tls.T[1][1]_esd_pdbx_refine_tls.T[1][2]_pdbx_refine_tls.T[1][2]_esd_pdbx_refine_tls.T[1][3]_pdbx_refine_tls.T[1][3]_esd_pdbx_refine_tls.T[2][2]_pdbx_refine_tls.T[2][2]_esd_pdbx_refine_tls.T[2][3]_pdbx_refine_tls.T[2][3]_esd_pdbx_refine_tls.T[3][3]_pdbx_refine_tls.T[3][3]_esd_pdbx_refine_tls.details_pdbx_refine_tls.id_pdbx_refine_tls.method_pdbx_refine_tls.origin_x_pdbx_refine_tls.origin_y_pdbx_refine_tls.origin_z_pdbx_refine_tls.pdbx_refine_id_pdbx_refine_tls_group.beg_auth_asym_id_pdbx_refine_tls_group.beg_auth_seq_id_pdbx_refine_tls_group.beg_label_asym_id_pdbx_refine_tls_group.beg_label_seq_id_pdbx_refine_tls_group.end_auth_asym_id_pdbx_refine_tls_group.end_auth_seq_id_pdbx_refine_tls_group.end_label_asym_id_pdbx_refine_tls_group.end_label_seq_id_pdbx_refine_tls_group.id_pdbx_refine_tls_group.pdbx_refine_id_pdbx_refine_tls_group.refine_tls_id_pdbx_refine_tls_group.selection_pdbx_refine_tls_group.selection_details_pdbx_reflns_twin.crystal_id_pdbx_reflns_twin.diffrn_id_pdbx_reflns_twin.domain_id_pdbx_reflns_twin.fraction_pdbx_reflns_twin.mean_F_square_over_mean_F2_pdbx_reflns_twin.mean_I2_over_mean_I_square_pdbx_reflns_twin.operator_pdbx_reflns_twin.type_pdbx_robot_system.id_pdbx_robot_system.manufacturer_pdbx_robot_system.model_pdbx_robot_system.type_pdbx_sequence_range.beg_auth_asym_id_pdbx_sequence_range.beg_auth_comp_id_pdbx_sequence_range.beg_auth_seq_id_pdbx_sequence_range.beg_label_alt_id_pdbx_sequence_range.beg_label_asym_id_pdbx_sequence_range.beg_label_comp_id_pdbx_sequence_range.beg_label_seq_id_pdbx_sequence_range.end_auth_asym_id_pdbx_sequence_range.end_auth_comp_id_pdbx_sequence_range.end_auth_seq_id_pdbx_sequence_range.end_label_alt_id_pdbx_sequence_range.end_label_asym_id_pdbx_sequence_range.end_label_comp_id_pdbx_sequence_range.end_label_seq_id_pdbx_sequence_range.seq_range_id_pdbx_soln_scatter.buffer_name_pdbx_soln_scatter.concentration_range_pdbx_soln_scatter.data_analysis_software_list_pdbx_soln_scatter.data_reduction_software_list_pdbx_soln_scatter.detector_specific_pdbx_soln_scatter.detector_type_pdbx_soln_scatter.entry_id_pdbx_soln_scatter.id_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_pdbx_soln_scatter.max_mean_cross_sectional_radii_gyration_esd_pdbx_soln_scatter.mean_guiner_radius_pdbx_soln_scatter.mean_guiner_radius_esd_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_pdbx_soln_scatter.min_mean_cross_sectional_radii_gyration_esd_pdbx_soln_scatter.num_time_frames_pdbx_soln_scatter.protein_length_pdbx_soln_scatter.sample_pH_pdbx_soln_scatter.source_beamline_pdbx_soln_scatter.source_beamline_instrument_pdbx_soln_scatter.source_class_pdbx_soln_scatter.source_type_pdbx_soln_scatter.temperature_pdbx_soln_scatter.type_pdbx_soln_scatter_model.conformer_selection_criteria_pdbx_soln_scatter_model.details_pdbx_soln_scatter_model.entry_fitting_list_pdbx_soln_scatter_model.id_pdbx_soln_scatter_model.method_pdbx_soln_scatter_model.num_conformers_calculated_pdbx_soln_scatter_model.num_conformers_submitted_pdbx_soln_scatter_model.scatter_id_pdbx_soln_scatter_model.software_author_list_pdbx_soln_scatter_model.software_list_pdbx_struct_assembly.details_pdbx_struct_assembly.id_pdbx_struct_assembly.method_details_pdbx_struct_assembly.oligomeric_count_pdbx_struct_assembly.oligomeric_details_pdbx_struct_assembly_gen.assembly_id_pdbx_struct_assembly_gen.asym_id_list_pdbx_struct_assembly_gen.entity_inst_id_pdbx_struct_assembly_gen.oper_expression_pdbx_struct_assembly_prop.biol_id_pdbx_struct_assembly_prop.details_pdbx_struct_assembly_prop.type_pdbx_struct_assembly_prop.value_pdbx_struct_asym_gen.asym_id_pdbx_struct_asym_gen.entity_inst_id_pdbx_struct_asym_gen.oper_expression_pdbx_struct_chem_comp_diagnostics.asym_id_pdbx_struct_chem_comp_diagnostics.auth_comp_id_pdbx_struct_chem_comp_diagnostics.auth_seq_id_pdbx_struct_chem_comp_diagnostics.details_pdbx_struct_chem_comp_diagnostics.ordinal_pdbx_struct_chem_comp_diagnostics.pdb_ins_code_pdbx_struct_chem_comp_diagnostics.pdb_strand_id_pdbx_struct_chem_comp_diagnostics.seq_num_pdbx_struct_chem_comp_diagnostics.type_pdbx_struct_chem_comp_feature.asym_id_pdbx_struct_chem_comp_feature.auth_comp_id_pdbx_struct_chem_comp_feature.auth_seq_id_pdbx_struct_chem_comp_feature.details_pdbx_struct_chem_comp_feature.ordinal_pdbx_struct_chem_comp_feature.pdb_ins_code_pdbx_struct_chem_comp_feature.pdb_strand_id_pdbx_struct_chem_comp_feature.seq_num_pdbx_struct_chem_comp_feature.type_pdbx_struct_conn_angle.id_pdbx_struct_conn_angle.ptnr1_PDB_ins_code_pdbx_struct_conn_angle.ptnr1_auth_alt_id_pdbx_struct_conn_angle.ptnr1_auth_asym_id_pdbx_struct_conn_angle.ptnr1_auth_atom_id_pdbx_struct_conn_angle.ptnr1_auth_comp_id_pdbx_struct_conn_angle.ptnr1_auth_seq_id_pdbx_struct_conn_angle.ptnr1_label_alt_id_pdbx_struct_conn_angle.ptnr1_label_asym_id_pdbx_struct_conn_angle.ptnr1_label_atom_id_pdbx_struct_conn_angle.ptnr1_label_comp_id_pdbx_struct_conn_angle.ptnr1_label_seq_id_pdbx_struct_conn_angle.ptnr1_symmetry_pdbx_struct_conn_angle.ptnr2_PDB_ins_code_pdbx_struct_conn_angle.ptnr2_auth_alt_id_pdbx_struct_conn_angle.ptnr2_auth_asym_id_pdbx_struct_conn_angle.ptnr2_auth_atom_id_pdbx_struct_conn_angle.ptnr2_auth_comp_id_pdbx_struct_conn_angle.ptnr2_auth_seq_id_pdbx_struct_conn_angle.ptnr2_label_alt_id_pdbx_struct_conn_angle.ptnr2_label_asym_id_pdbx_struct_conn_angle.ptnr2_label_atom_id_pdbx_struct_conn_angle.ptnr2_label_comp_id_pdbx_struct_conn_angle.ptnr2_label_seq_id_pdbx_struct_conn_angle.ptnr2_symmetry_pdbx_struct_conn_angle.ptnr3_PDB_ins_code_pdbx_struct_conn_angle.ptnr3_auth_alt_id_pdbx_struct_conn_angle.ptnr3_auth_asym_id_pdbx_struct_conn_angle.ptnr3_auth_atom_id_pdbx_struct_conn_angle.ptnr3_auth_comp_id_pdbx_struct_conn_angle.ptnr3_auth_seq_id_pdbx_struct_conn_angle.ptnr3_label_alt_id_pdbx_struct_conn_angle.ptnr3_label_asym_id_pdbx_struct_conn_angle.ptnr3_label_atom_id_pdbx_struct_conn_angle.ptnr3_label_comp_id_pdbx_struct_conn_angle.ptnr3_label_seq_id_pdbx_struct_conn_angle.value_pdbx_struct_conn_angle.value_esd_pdbx_struct_entity_inst.details_pdbx_struct_entity_inst.entity_id_pdbx_struct_entity_inst.id_pdbx_struct_info.details_pdbx_struct_info.type_pdbx_struct_info.value_pdbx_struct_legacy_oper_list.id_pdbx_struct_legacy_oper_list.matrix[1][1]_pdbx_struct_legacy_oper_list.matrix[1][2]_pdbx_struct_legacy_oper_list.matrix[1][3]_pdbx_struct_legacy_oper_list.matrix[2][1]_pdbx_struct_legacy_oper_list.matrix[2][2]_pdbx_struct_legacy_oper_list.matrix[2][3]_pdbx_struct_legacy_oper_list.matrix[3][1]_pdbx_struct_legacy_oper_list.matrix[3][2]_pdbx_struct_legacy_oper_list.matrix[3][3]_pdbx_struct_legacy_oper_list.name_pdbx_struct_legacy_oper_list.vector[1]_pdbx_struct_legacy_oper_list.vector[2]_pdbx_struct_legacy_oper_list.vector[3]_pdbx_struct_mod_residue.PDB_ins_code_pdbx_struct_mod_residue.PDB_model_num_pdbx_struct_mod_residue.auth_asym_id_pdbx_struct_mod_residue.auth_comp_id_pdbx_struct_mod_residue.auth_seq_id_pdbx_struct_mod_residue.details_pdbx_struct_mod_residue.id_pdbx_struct_mod_residue.label_asym_id_pdbx_struct_mod_residue.label_comp_id_pdbx_struct_mod_residue.label_seq_id_pdbx_struct_mod_residue.parent_comp_id_pdbx_struct_msym_gen.entity_inst_id_pdbx_struct_msym_gen.msym_id_pdbx_struct_msym_gen.oper_expression_pdbx_struct_oper_list.id_pdbx_struct_oper_list.matrix[1][1]_pdbx_struct_oper_list.matrix[1][2]_pdbx_struct_oper_list.matrix[1][3]_pdbx_struct_oper_list.matrix[2][1]_pdbx_struct_oper_list.matrix[2][2]_pdbx_struct_oper_list.matrix[2][3]_pdbx_struct_oper_list.matrix[3][1]_pdbx_struct_oper_list.matrix[3][2]_pdbx_struct_oper_list.matrix[3][3]_pdbx_struct_oper_list.name_pdbx_struct_oper_list.symmetry_operation_pdbx_struct_oper_list.type_pdbx_struct_oper_list.vector[1]_pdbx_struct_oper_list.vector[2]_pdbx_struct_oper_list.vector[3]_pdbx_struct_ref_seq_deletion.asym_id_pdbx_struct_ref_seq_deletion.comp_id_pdbx_struct_ref_seq_deletion.db_code_pdbx_struct_ref_seq_deletion.db_name_pdbx_struct_ref_seq_deletion.db_seq_id_pdbx_struct_ref_seq_deletion.details_pdbx_struct_ref_seq_deletion.id_pdbx_struct_ref_seq_feature.align_id_pdbx_struct_ref_seq_feature.asym_id_pdbx_struct_ref_seq_feature.beg_auth_mon_id_pdbx_struct_ref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type_struct_sheet_hbond.pdbx_range_1_beg_PDB_ins_code_struct_sheet_hbond.pdbx_range_1_beg_auth_asym_id_struct_sheet_hbond.pdbx_range_1_beg_auth_comp_id_struct_sheet_hbond.pdbx_range_1_beg_label_asym_id_struct_sheet_hbond.pdbx_range_1_beg_label_comp_id_struct_sheet_hbond.pdbx_range_1_end_PDB_ins_code_struct_sheet_hbond.pdbx_range_1_end_auth_asym_id_struct_sheet_hbond.pdbx_range_1_end_auth_comp_id_struct_sheet_hbond.pdbx_range_1_end_label_asym_id_struct_sheet_hbond.pdbx_range_1_end_label_comp_id_struct_sheet_hbond.pdbx_range_2_beg_PDB_ins_code_struct_sheet_hbond.pdbx_range_2_beg_label_asym_id_struct_sheet_hbond.pdbx_range_2_beg_label_comp_id_struct_sheet_hbond.pdbx_range_2_end_label_asym_id_struct_sheet_hbond.pdbx_range_2_end_label_comp_id_struct_sheet_hbond.pdbx_range_2_end_label_ins_code_struct_sheet_hbond.range_1_beg_auth_atom_id_struct_sheet_hbond.range_1_beg_auth_seq_id_struct_sheet_hbond.range_1_beg_label_atom_id_struct_sheet_hbond.range_1_beg_label_seq_id_struct_sheet_hbond.range_1_end_auth_atom_id_struct_sheet_hbond.range_1_end_auth_seq_id_struct_sheet_hbond.range_1_end_label_atom_id_struct_sheet_hbond.range_1_end_label_seq_id_struct_sheet_hbond.range_2_beg_auth_atom_id_struct_sheet_hbond.range_2_beg_auth_seq_id_struct_sheet_hbond.range_2_beg_label_atom_id_struct_sheet_hbond.range_2_beg_label_seq_id_struct_sheet_hbond.range_2_end_auth_atom_id_struct_sheet_hbond.range_2_end_auth_seq_id_struct_sheet_hbond.range_2_end_label_atom_id_struct_sheet_hbond.range_2_end_label_seq_id_struct_sheet_hbond.range_id_1_struct_sheet_hbond.range_id_2_struct_sheet_hbond.sheet_id_struct_sheet_order.offset_struct_sheet_order.range_id_1_struct_sheet_order.range_id_2_struct_sheet_order.sense_struct_sheet_order.sheet_id_struct_sheet_range.beg_auth_asym_id_struct_sheet_range.beg_auth_comp_id_struct_sheet_range.beg_auth_seq_id_struct_sheet_range.beg_label_asym_id_struct_sheet_range.beg_label_comp_id_struct_sheet_range.beg_label_seq_id_struct_sheet_range.end_auth_asym_id_struct_sheet_range.end_auth_comp_id_struct_sheet_range.end_auth_seq_id_struct_sheet_range.end_label_asym_id_struct_sheet_range.end_label_comp_id_struct_sheet_range.end_label_seq_id_struct_sheet_range.id_struct_sheet_range.pdbx_beg_PDB_ins_code_struct_sheet_range.pdbx_end_PDB_ins_code_struct_sheet_range.sheet_id_struct_sheet_range.symmetry_struct_sheet_topology.offset_struct_sheet_topology.range_id_1_struct_sheet_topology.range_id_2_struct_sheet_topology.sense_struct_sheet_topology.sheet_id_struct_site.details_struct_site.id_struct_site.pdbx_num_residues_struct_site_gen.auth_asym_id_struct_site_gen.auth_atom_id_struct_site_gen.auth_comp_id_struct_site_gen.auth_seq_id_struct_site_gen.details_struct_site_gen.id_struct_site_gen.label_alt_id_struct_site_gen.label_asym_id_struct_site_gen.label_atom_id_struct_site_gen.label_comp_id_struct_site_gen.label_seq_id_struct_site_gen.pdbx_auth_ins_code_struct_site_gen.pdbx_num_res_struct_site_gen.site_id_struct_site_gen.symmetry_struct_site_keywords.site_id_struct_site_keywords.text_struct_site_view.details_struct_site_view.id_struct_site_view.rot_matrix[1][1]_struct_site_view.rot_matrix[1][2]_struct_site_view.rot_matrix[1][3]_struct_site_view.rot_matrix[2][1]_struct_site_view.rot_matrix[2][2]_struct_site_view.rot_matrix[2][3]_struct_site_view.rot_matrix[3][1]_struct_site_view.rot_matrix[3][2]_struct_site_view.rot_matrix[3][3]_struct_site_view.site_id_symmetry.Int_Tables_number_symmetry.cell_setting_symmetry.entry_id_symmetry.pdbx_full_space_group_name_H-M_symmetry.space_group_name_H-M_symmetry.space_group_name_Hall_symmetry_equiv.id_symmetry_equiv.pos_as_xyz_valence_param.B_valence_param.Ro_valence_param.atom_1_valence_param.atom_1_valence_valence_param.atom_2_valence_param.atom_2_valence_valence_param.details_valence_param.id_valence_param.ref_id_valence_ref.id_valence_ref.reference_nu"      inclusive_groupatom_grouparray_data_groupaxis_groupaudit_groupcell_groupchemical_groupchem_comp_groupchem_link_groupcitation_groupcomputing_groupcompliance_groupdatabase_groupdiffrn_groupem_groupentity_groupentry_groupexptl_groupgeom_groupiucr_grouppdb_groupphasing_grouprefine_grouprefln_groupstruct_groupsymmetry_grouppdbx_grouppdbx_erf_groupccp4_groupndb_grouprcsb_groupprotein_production_groupsolution_scattering_groupvalidate_group".inclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_groupinclusive_group"F?1+`5LHe?bvMI9?JM²/2Nb<Ee9DBIV£ Categories that belong to the macromolecular dictionary. Categories that describe the properties of atoms. Categories that describe array data. Categories that describe axes. Categories that describe dictionary maintenance and identification. Categories that describe the unit cell. Categories that describe chemical properties and nomenclature. Categories that describe components of chemical structure. Categories that describe links between components of chemical structure. Categories that provide bibliographic references. Categories that describe the computational details of the experiment. Categories that are included in this dictionary specifically to comply with previous dictionaries. Categories that hold references to entries in databases that contain related information. Categories that describe details of the diffraction experiment. Categories that describe 3-dimensional electron microscopy. Categories that describe chemical entities. Categories that pertain to the entire data block. Categories that hold details of the experimental conditions. Categories that hold details of molecular and crystal geometry. Categories that are used for manuscript submission and internal processing by the staff of the International Union of Crystallography. Categories that pertain to the file-format or data-processing codes used by the Protein Data Bank. Categories that describe phasing. Categories that describe refinement. Categories that describe the details of reflection measurements. Categories that contain details about the crystallographic structure. Categories that describe symmetry information. Categories which are part of PDB data exchange protocol. Categories which are used by RCSB PDB to store derived and computed data. Categories from the CCP4 harvest dictionary. Categories which are used by the Nucleic Acid Database. Categories which are used internally by the RCSB PDB. Categories which describe the details of protein production. Categories which describe the details of solution scattering experiments. Categories that describe geometric properties of residues that deviate from expected standards by 6 * the expected RMSDn  codeucodelineulinetextintfloatnameidnameanyyyyy-mm-ddyyyy-mm-dd:hh:mm-flexuchar3uchar1symopatcodeyyyy-mm-dd:hh:mmfaxphoneemailint-rangefloat-rangecode30binaryoperation_expressionec-typeheecharucharcharucharcharnumbnumbucharucharcharcharcharucharucharcharcharcharucharucharucharnumbnumbcharcharcharchard_P))//1 C! -K'9-K%%%Š<w/¦[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[+-]?[0-9]+-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?_[_A-Za-z0-9]+\.[][_A-Za-z0-9%-]+[_A-Za-z0-9]+.*[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9]-[0-9][0-9][0-9][0-9][0-9][0-9](-[0-9]?[0-9])?(-[0-9][0-9])?(:[0-9]?[0-9]:[0-9][0-9])?[+]?[A-Za-z0-9][A-Za-z0-9]?[A-Za-z0-9]?[+]?[A-Za-z0-9]([1-9]|[1-9][0-9]|1[0-8][0-9]|19[0-2])(_[1-9][1-9][1-9])?[][ _(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*[0-9]?[0-9]?[0-9][0-9]-[0-9]?[0-9](-[0-9]?[0-9])?(:[0-9]?[0-9]:[0-9][0-9])?[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*[_,.;:"&<>/\{}'`~!@#$%A-Za-z0-9*|+-]*-?[0-9]+(--?[0-9]+)?-?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?(--?(([0-9]+)[.]?|([0-9]*[.][0-9]+))([(][0-9]+[)])?([eE][+-]?[0-9]+)?)?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?.?\n--CIF-BINARY-FORMAT-SECTION--\n\ [][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*\ \n--CIF-BINARY-FORMAT-SECTION----[][ \t_(),.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*([1-6]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-)))(([ ]*,[ ]*)([1-6]((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?)|(.-))((.[1-9][0-9]?[0-9]?)|(.-))))*y.B4F3rf.0=.*//â5GBBB†d4¾Jo code item types/single words ... code item types/single words (case insensitive) ... char item types / multi-word items ... char item types / multi-word items (case insensitive)... text item types / multi-line text ... int item types are the subset of numbers that are the negative or positive integers. float item types are the subset of numbers that are the floating numbers. name item types take the form... idname item types take the form... A catch all for items that may take any form... Standard format for CIF dates. Flexible date-time format. data item for 3 character codes data item for 1 character codes symop item types take the form n_klm, where n refers to the symmetry operation that is applied to the coordinates in the ATOM_SITE category identified by _atom_site_label. It must match a number given in _symmetry_equiv_pos_site_id. k, l, and m refer to the translations that are subsequently applied to the symmetry transformed coordinates to generate the atom used. These translations (x,y,z) are related to (k,l,m) by k = 5 + x l = 5 + y m = 5 + z By adding 5 to the translations, the use of negative numbers is avoided. Character data type for atom names ... Standard format for CIF dates with optional time stamp. code item types/single words (case insensitive) ... code item types/single words (case insensitive) ... code item types/single words (case insensitive) ... int item types are the subset of numbers that are the negative or positive integers with optional range. int item types are the subset of numbers that are the floating numbers.A string value, not allowed to exceed 30 characters. binary items are presented as MIME-like ascii-encoded sections in an imgCIF. In a CBF, raw octet streams are used to convey the same information. sequence of parenthetical integer ranges and character codes Approximate format of Enzyme Commission EC number. 1.2.3.4 with optional parts.7       metrescentimetresmillimetresnanometresangstromspicometresfemtometresreciprocal_metresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresnanometres_squaredangstroms_squared8pi2_angstroms_squaredpicometres_squarednanometres_cubedangstroms_cubedpicometres_cubedkilopascalsgigapascalshoursminutessecondsmicrosecondsdegreesdegrees_per_minutecelsiuskelvinselectronselectrons_squaredelectrons_per_nanometres_cubedelectrons_per_angstroms_cubedelectrons_per_picometres_cubedkilowattsmilliampereskilovoltsarbitraryangstroms_degreesdegrees_squaredmg_per_mlml_per_minmillilitersmilligramsmegadaltonsmicrons_squaredmicronselectrons_angstrom_squaredelectron_voltsmillimolarmegagrams_per_cubic_metrepixels_per_millimetrecountscounts_per_photone711111((/(&&&    DCD   metres (metres)centimetres (metres * 10^( -2))millimetres (metres * 10^( -3))nanometres (metres * 10^( -9))angstroms (metres * 10^(-10))picometres (metres * 10^(-12))femtometres (metres * 10^(-15))reciprocal metres (metres^(-1))reciprocal centimetres ((metres * 10^( -2))^(-1))reciprocal millimetres ((metres * 10^( -3))^(-1))reciprocal nanometres ((metres * 10^( -9))^(-1))reciprocal angstroms ((metres * 10^(-10))^(-1))reciprocal picometres ((metres * 10^(-12))^(-1))nanometres squared (metres * 10^( -9))^2angstroms squared (metres * 10^(-10))^28pi^2 * angstroms squared (metres * 10^(-10))^2picometres squared (metres * 10^(-12))^2nanometres cubed (metres * 10^( -9))^3angstroms cubed (metres * 10^(-10))^3picometres cubed (metres * 10^(-12))^3kilopascalsgigapascalshoursminutessecondsmicrosecondsdegrees (of arc)degrees (of arc) per minutedegrees (of temperature) Celsiusdegrees (of temperature) Kelvinelectronselectrons squared electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3)) electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3)) electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))kilowattsmilliampereskilovolts arbitrary system of units.angstroms * degreesdegrees squaredmilliliter per milligrammilliliter per minuteliter / 1000grams / 1000megadaltonsmicrons squaredmicronselectrons square angstromelectron voltsmillimolarmegagrams per cubic metrepixels per millimetrecountscounts per photon. [**************************************************************************/**//*///-+****** [1.0E+021.0E+031.0E+091.0E+101.0E+121.0E+151.0E+011.0E+071.0E+081.0E+101.0E+131.0E-011.0E+061.0E+071.0E+091.0E+121.0E-071.0E-061.0E+011.0E+031.0E+061.0E-081.0E-071.0E-011.0E+021.0E+051.0E-101.0E-091.0E-031.0E-021.0E+031.0E-131.0E-121.0E-061.0E-051.0E-031.0E-011.0E-071.0E-081.0E-101.0E+011.0E-061.0E-071.0E-091.0E+071.0E+061.0E-011.0E-031.0E+081.0E+071.0E+011.0E-021.0E+101.0E+091.0E+031.0E+011.0E+021.0E+061.0E-021.0E+0478.95681.0E-061.0E-041.0E+031.0E+091.0E-031.0E+061.0E-091.0E-061.0E-061.0E+066.0E+013.6E+033.6E+096.0E+016.0E+016.0E+073.6E+036.0E+011.0E+063.6E+096.0E+071.0E+06273.0273.01.0E+031.0E+091.0E-031.0E+061.0E-091.0E-06[   metresmetresmetresmetresmetresmetrescentimetrescentimetrescentimetrescentimetrescentimetresmillimetresmillimetresmillimetresmillimetresmillimetresnanometresnanometresnanometresnanometresnanometresangstromsangstromsangstromsangstromsangstromspicometrespicometrespicometrespicometrespicometresfemtometresfemtometresfemtometresfemtometresfemtometresreciprocal_centimetresreciprocal_centimetresreciprocal_centimetresreciprocal_centimetresreciprocal_millimetresreciprocal_millimetresreciprocal_millimetresreciprocal_millimetresreciprocal_nanometresreciprocal_nanometresreciprocal_nanometresreciprocal_nanometresreciprocal_angstromsreciprocal_angstromsreciprocal_angstromsreciprocal_angstromsreciprocal_picometresreciprocal_picometresreciprocal_picometresreciprocal_picometresnanometres_squarednanometres_squaredangstroms_squaredangstroms_squaredangstroms_squaredpicometres_squaredpicometres_squarednanometres_cubednanometres_cubedangstroms_cubedangstroms_cubedpicometres_cubedpicometres_cubedkilopascalsgigapascalshourshourshoursminutesminutesminutessecondssecondssecondsmicrosecondsmicrosecondsmicrosecondscelsiuskelvinselectrons_per_nanometres_cubedelectrons_per_nanometres_cubedelectrons_per_angstroms_cubedelectrons_per_angstroms_cubedelectrons_per_picometres_cubedelectrons_per_picometres_cubedm [     centimetresmillimetresnanometresangstromspicometresfemtometresmillimetresnanometresangstromspicometresfemtometrescentimetresnanometresangstromspicometresfemtometrescentimetresmillimetresangstromspicometresfemtometrescentimetresmillimetresnanometrespicometresfemtometrescentimetresmillimetresnanometresangstromsfemtometrescentimetresmillimetresnanometresangstromspicometresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_angstromsreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_picometresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsangstroms_squaredpicometres_squarednanometres_squaredpicometres_squared8pi2_angstroms_squarednanometres_squaredangstroms_squaredangstroms_cubedpicometres_cubednanometres_cubedpicometres_cubednanometres_cubedangstroms_cubedgigapascalskilopascalsminutessecondsmicrosecondshourssecondsmicrosecondshoursminutesmicrosecondshoursminutessecondskelvinscelsiuselectrons_per_angstroms_cubedelectrons_per_picometres_cubedelectrons_per_nanometres_cubedelectrons_per_picometres_cubedelectrons_per_nanometres_cubedelectrons_per_angstroms_cubed in#UžVžWžXžYžZž[ž\ž]ž^ž_ž`žažbžcždžežfžgžhžižjžkžlžmžnžmmcif_pdbx.dices are the subset of numbers that are the floating numbers.A string value, not allowed to exceed 30 characters. binary items are presented as MIME-like ascii-encoded sections in an imgCIF. In a CBF, raw octet streams are used to convey the same information. sequence of parenthetical integer ranges and character codes Approximate format of Enzyme Commission EC number. 1.2.3.4 with optional parts.7       metrescentimetresmillimetresnanometresangstromspicometresfemtometresreciprocal_metresreciprocal_centimetresreciprocal_millimetresreciprocal_nanometresreciprocal_angstromsreciprocal_picometresnanometres_squaredangstroms_squared8pi2_angstroms_squaredpicometres_squarednanometres_cubedangstroms_cubedpicometres_cubedkilopascalsgigapascalshoursminutessecondsmicrosecondsdegreesdegrees_per_minutecelsiuskelvinselectronselectrons_squaredelectrons_per_nanometres_cubedelectrons_per_angstroms_cubedelectrons_per_picometres_cubedkilowattsmilliampereskilovoltsarbitraryangstroms_degreesdegrees_squaredmg_per_mlml_per_minmillilitersmilligramsmegadaltonsmicrons_squaredmicronselectrons_angstrom_squaredelectron_voltsmillimolarmegagrams_per_cubic_metrepixels_per_millimetrecountscounts_per_photone711111((/(&&&    DCD   metres (metres)centimetres (metres * 10^( -2))millimetres (metres * 10^( -3))nanometres (metres * 10^( -9))angstroms (metres * 10^(-10))picometres (metres * 10^(-12))femtometres (metres * 10^(-15))reciprocal metres (metres^(-1))reciprocal centimetres ((metres * 10^( -2))^(-1))reciprocal millimetres ((metres * 10^( -3))^(-1))reciprocal nanometres ((metres * 10^( -9))^(-1))reciprocal angstroms ((metres * 10^(-10))^(-1))reciprocal picometres ((metres * 10^(-12))^(-1))nanometres squared (metres * 10^( -9))^2angstroms squared (metres * 10^(-10))^28pi^2 * angstroms squared (metres * 10^(-10))^2picometres squared (metres * 10^(-12))^2nanometres cubed (metres * 10^( -9))^3angstroms cubed (metres * 10^(-10))^3picometres cubed (metres * 10^(-12))^3kilopascalsgigapascalshoursminutessecondsmicrosecondsdegrees (of arc)degrees (of arc) per minutedegrees (of temperature) Celsiusdegrees (of temperature) Kelvinelectronselectrons squared electrons per nanometres cubed (electrons/(metres * 10^( -9))^(-3)) electrons per angstroms cubed (electrons/(metres * 10^(-10))^(-3)) electrons per picometres cubed (electrons/(metres * 10^(-12))^(-3))kilowattsmilliampereskilovolts arbitrary system of units.angstroms * degreesdegrees squaredmilliliter per milligrammilliliter per minuteliter / 1000grams / 1000megadaltonsmicrons squaredmicronselectrons square angstromelectron voltsmillimolarmegagrams per cubic metrepixels per millimetrecountscounts per photon. [**************************************************************************/**//*///-+****** [1.0E+021.0E+031.0E+091.0E+101.0E+121.0E+151.0E+011.0E+07  %(4 D  PKLœ  ¨ ÈÜì$$$ 4HH|-0¬  ¸ H}€È Ø  äKL0  < \DD /0Ð `ììL \  h KL´  À  à !$  ( BDl -0œ  ¨ 8 z|´ Ä  Ð KL  (  H BDŒ /0¼ L T d  pKL¼  ÈÜø  00L l„   ¬ <st° À  ÌKL  $888pŒ¤  Ä T\ l  xKLÄ  Ðä $00T tŒ¨  ´ Dst¸ È  ÔKL   ,@88x”¬  Ì \d t  €KLÌ  Øì ,00\ |”°  ¼ LstÀ Ð  ÜKL(  4H88€œ´  Ô dRT¸ È  ÔKL   ,Hd€$$¤¸ ÈHH-0@  L Ü}€\ l  xKLÄ  ÐìDD0/0` ðóôä ô  KLL  Xt¬!$Ðä ôBD8-0h  t z|€   œKLè  ôBDT/0„   ´  À  Ì78   !$4 H X è ƒ„l  x  „ 14¸  Ä à ô   ((( < <<x {|ô „ ÖØ\ l  xKLÄ  Р𼼬‰Œ8H  T äy|` p  |KLÈ  Ô ôÌÌÀ‹ŒL\ ìÖØÄ Ô  àKL,  8 X¼¼‰Œ °  ¼ Ly|È Ø  äKL0  < \ÌÌ(‹Œ´Ä TÖØ, <  HKL”    À¼¼|‰Œ  $ ´y|0 @  LKL˜  ¤ ÄÌÌ‹Œ, ¼ÖØ” ¤  ° KLü    ( ¼¼ä ‰Œp  |  y|ˆ ˜  ¤KLð  ü ÌÌ苌t„ ÖØì ü  KLT  ` €¼¼<‰ŒÈØ  ä ty|ð    KLX  d „ÌÌP‹ŒÜì |ÖØT d  pKL¼  È è¼¼¤‰Œ0@  L Üy|X h  tKLÀ  Ì ìÌ̸‹ŒDT ä     KLl  x”¼¼P ‰ŒÜ ì  ø ˆ y|    KLl  x ” ÌÌ` ‹Œì ü Œ  ¬ ¼  ÈKL   <¼¼ø‰Œ„    y|œ ¬  ¸KL  ,ÌÌø‹Œ„” $ D T  `KL¬  ¸Ô¼¼‰Œ,  8 Èy|D T  `KL¬  ¸ÔÌÌ ‹Œ,< Ì ì ü  KLT  `|¼¼8‰ŒÄÔ  à py|ì ü  KLT  `|ÌÌH‹ŒÔä t ” ¤  ° KLü   $ ¼¼à ‰Œl |  ˆ  y|” ¤  ° KLü  $ÌÌð‹Œ|Œ  < L  XKL¤  °Ì¼¼ˆ‰Œ$  0 Ày|< L  XKL¤  °ÌÌ̘‹Œ$4 Äy|@ P  \KL¨  ´ÈØ"$ü ¨ÉÌt  €  Œ   ¬ÀÔ%(ü  4<<p çèè  ô  144  @ `ô ô T ä çèÌ Ü  è 58  ,  L ŒŒØ hçèP  \  h14œ  ¨ ÈÔ Ô œ ,‹Œ¸  Ä  Ð14   0  4 Ä„H  T  `14”   %(ÈÜ ì |24° À Ð14  ,@ P p   ‚„$  0  <P  \'(„˜ ¨"$Ìà  ì"$, ¼ÒÔ  œ  ¨78à  ì    0HP ày|\  h  t9<°  ¼ Üð   °.0à  ì  ø14,  8$$\p € ÜÜì  ø  148  D  P!$tˆ ˜ (®°Ø  ä  ð14$  0 Pd  pŒ ¬ <z|¸ È  ÔKL   ,H\ l00œ ¼Ô ô   st    KLl  x88°Ìä!$ ˜z| $  0KL|  ˆ¤¸ È00ø  0  P  \ ì st` p  | KLÈ  Ô 88 ( @ !$d ô z|p €  Œ KLØ  ä   $ 00T  t Œ  ¬  ¸ Hst¼ Ì  ØKL$  088h„œ!$À PÚÜ,  8  D14x  „œ¬ <ùü8  D  P14„  ¨¼ Ìíð¼[\,,D Ô ô     14@  Lh € œ °  ¼ Ô ð € ˜  ¤  °14 ä  ð ää ð     ( < T ä½À ¤ ´  À58 ø   êì  , @  L d „ ®° Ä  Ô  ä14   $ @‹Œ Ì ä ø    0 ÀWX   $  014 d  p&( ˜ ¬ À  Ì Ü ð €y| ü     (  4~€ ´  Ð  ä  ð    $ ´ áä ˜  ¨  ´ KL      4 H  X  x   œ ,ux ¤  ´  ÀKL    4 L 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‚ ‚ op‚  ‚  ‚(‚<  ‚HDD‚Œ‚   ‚¬  ‚¸  ‚Ä ƒTppƒÄ  ƒÐ  ƒÜƒð  ƒüEHƒDƒX  ƒd  ƒp  ƒ| ƒ _`ƒl  ƒx  ƒ„ƒ˜  ƒ¤34ƒØƒì  ƒø  ƒ  ƒ ƒ â䃄  ƒ  ƒœƒ°  ƒ¼9<ƒøƒ   ƒ  ƒ$  ƒ0 ƒÀGHƒ  ƒ  ƒ 9<ƒ\  ƒhADƒ¬ƒÀ  ƒÌÿƒÌƒÜ ƒlwxƒä  ƒð  ƒüƒ  ƒ :<ƒX ƒl  ƒx  ƒ„  ƒ ƒ opƒ  ƒœ  ƒ¨ ƒ¼  ƒÈ 88ƒ ƒ  ƒ  ƒ,  ƒ8 ƒÈ ttƒ<  ƒH  ƒT ƒh  ƒt :<ƒ° ƒÄ  ƒÐ  ƒÜ  ƒè ƒx WXƒÐ  ƒÜ  ƒè 9<ƒ$  ƒ0?@ƒpƒ„  ƒ&(ƒ¸  ƒÄ ƒT88ƒŒ  ƒ˜  ƒ¤9<ƒà  ƒì88ƒ$ƒ8  ƒD¦¨ƒìƒü ƒŒqtƒ  ƒ   ƒƒ,  ƒ888ƒpƒ„  ƒ  ƒœ  ƒ¨ ƒ8ehƒ   ƒ¬  ƒ¸ƒÌ  ƒØDDƒƒ0  ƒ<  ƒH  ƒT ƒäjlƒP  ƒ\  ƒh14ƒœ  ƒ¨&(ƒÐƒä  ƒðƒƒ   ƒ, ƒ<ƒP ƒàddƒD  ƒP  ƒ\ƒp  ƒ|CDƒÀƒÔ  ƒà  ƒì  ƒø ƒˆadƒì  ƒø  ƒƒ  ƒ$GHƒlƒ€  ƒŒ  ƒ˜  ƒ¤ ƒ4adƒ˜  ƒ¤  ƒ°ƒÄ  ƒÐILƒƒ0  ƒ<  ƒH  ƒT ƒä``ƒD  ƒP  ƒ\ƒp  ƒ|GHƒÄƒØ  ƒä  ƒð  ƒü ƒŒadƒð  ƒü  ƒƒ  ƒ(GHƒpƒ„  ƒ  ƒœ  ƒ¨ ƒ878ƒp  ƒ|  ƒˆ14ƒ¼  ƒÈ"$ƒì„  „ „ „8  „D „T„h „ø<<„4  „@  „L9<„ˆ  „” „´„È  „Ôœœ„p„€ „dd„t  „€  „Œ„   „¬DD„ð„  „  „  „( „¸IL„  „  „„0  „<:<„x„Œ  „˜  „¤  „° „@EH„ˆ „˜  „¤KL„ð  „ü„@@„P„d  „p  „|  „ˆ „KL„d „t  „€KL„Ì  „Ø„èEH„0 „D  „P  „\  „h „ø tt„l  „x  „„ 9<„À  „Ì 78„ „  „$ îð„ 14„H „Ø Z\„4  „@  „L„`  „l=@„¬„À  „Ì  „Ø  „ä „tPP„Ä  „Ð  „Ü„ð  „ü<<„8„L  „X  „d  „p „ÄÄ„Ä  „Ð  „Ü9<„  „$?@„d„x  „„z|„„ „ <<„Ü  „è  „ô14„(  „4#$„X„l  „x„Œ„¨  „´ „Ä„Ø „hFH„° „À  „ÌKL„  „$„8@@„x„Œ  „˜  „¤  „° „@LL„Œ „œ  „¨KL„ô  „„FH„\„p  „|  „ˆ  „” „$KL„p „€  „ŒKL„Ø  „ä„ôEH„<„P  „\  „h  „t „LL„P „`  „lKL„¸  „Ä„ØFH„ „4  „@  „L  „X „èIL„4  „@  „L„`  „l34„ „´  „À  „Ì  „Ø „hËÌ„4  „@  „L9<„ˆ  „”DD„Ø„ì  „ø—˜……  …0®°…à  …ì  …ø78…0  …<((…d…x  …„%(…¬…¼ll…( …H …ØEH…  …0  …<KL…ˆ  …”…¤14…Ø…ì  …ø  …  … … ,,…Ì …Ü  …èKL…4  …@…P78…ˆ…œ  …¨  …´  …À …P#$…t  …€  …Œ14…À  …Ì00…ü…  …  …(…0 …À …à  …ì  …ø14…,  …8 .0…h …|  …ˆ  …” …œ …, KL…x  …„  … 9<…Ì  …Ø 88… …$  …0 &(…X  …d …ô GH…< …L  …X KL…¤  …° …Ä 44…ø …  … …(  …4 …Ä /0…ô …  …KL…\  …h…|:<…¸…Ì  …Ø…è  …ô …„IL…Ð …à  …ìKL…8  …D…T68…Œ…   …¬  …¸  …Ä …T14…ˆ …˜  …¤KL…ð  …ü… <<…H…\  …h  …t  …€ …QT…d …t  …€KL…Ì  …Ø…ì/0……0  …<  …H  …T …ä((…  …  …(KL…t  …€…”58…Ì…à  …ì  …ø  … …”…°  …¼  …È14…ü  …'(…0…D  …P…d …„  … … …´ …DQT…˜ …¨  …´KL…  … …=@…\…p  …|  …ˆ  …” …$88…\ …l  …xKL…Ä  …Ð…àCD…$…8  …D  …P  …\ …ì&(… …$  …0KL…|  …ˆ…œ88…Ô…è  …ô  …  …  …œ34…Ð …à  …ìKL…8  …D…X>@…˜…¬  …¸  …Ä  …Ð …`˜˜†ø  †  ††$  †024†d†x  †„†”†¤ †414†h  †t  †€†”  † 00†Ð†ä  †ð†† † =@†à  †ì  †ø14†,  †8%(†`†t  †€†”†¨ †8.0†h  †t  †€14†´  †À%(†è†ü  †††0 †ÀÓÔ†”  †   †¬14†à  †ì#$††$  †0†D†X †è&(†  †  †( 78†`  †l †ˆ †œ  †¨ íð†˜ EH†à †p 68†¨  †´  †À 78†ø  † ((†, †@  †L TT†  "$†Ä †T 44†ˆ †˜  †¤ KL†ð  †ü ,,†(†<  †H†d†x †58†@†T  †`’”†ô  †'(†(†< †Ì44†  †   †14†L  †X24†Œ†   †¬ST††88†L†Ü †làà†L  †X  †d78†œ  †¨00†Ø†ì  †ø††$ †´00†ä  †ð  †ü14†0  †<*,†h†|  †ˆ†œ†° †@14†t  †€  †Œ14†À  †Ì78††  †$†8†L †Ü—˜†t  †€  †Œ78†Ä  †Ð88††  †( †¸78†ð†  †’”†¤  †°,,†Ü†ð  †ü††  †°9<†ì  †ø  †78†<  †H24†|†  †œ†´†Ä †TBD†˜  †¤  †°14†ä  †ð88‡(‡<  ‡H‡d‡x ‡LL‡T‡h  ‡t’”‡  ‡58‡L‡`  ‡l  ‡x  ‡„ ‡’”‡¨ ‡¸  ‡ÄKL‡  ‡;<‡X‡l  ‡x  ‡„  ‡ ‡ bd‡„  ‡  ‡œ14‡Ð  ‡ÜAD‡ ‡4  ‡@‡X  ‡d14‡˜pp‡ ‡˜  ‡8 ‡H  ‡TKL‡   ‡¬9<‡è‡ü  ‡  ‡  ‡ ‡° hh‡  ‡$  ‡0 14‡d  ‡p ?@‡° ‡Ä  ‡Ð ‡è  ‡ô .0‡$ st‡˜ ‡( ›œ‡Ä ‡Ô  ‡à KL‡,  ‡8 >@‡x ‡Œ  ‡˜  ‡¤  ‡° ‡@fh‡¨  ‡´  ‡À14‡ô  ‡DD‡D‡X  ‡d‡|  ‡ˆ14‡¼pp‡, ‡¼TT‡  ‡  ‡(14‡\  ‡h*,‡”‡¨  ‡´‡È  ‡è  ‡ô ‡‡ ‡¨„„‡, ‡<  ‡HKL‡”  ‡ 68‡Ø‡ì  ‡ø  ‡  ‡ ‡ QT‡ô  ‡  ‡ 14‡@  ‡L<<‡ˆ‡œ  ‡¨‡À  ‡Ì14‡„„‡„ ‡‚„‡˜ ‡¨  ‡´KL‡  ‡ 58‡D‡X  ‡d  ‡p  ‡| ‡ NP‡\  ‡h  ‡t14‡¨  ‡´;<‡ð‡  ‡‡(  ‡414‡h„„‡ì ‡|’”‡ ‡   ‡,KL‡x  ‡„<<‡À‡Ô  ‡à  ‡ì  ‡ø ‡ˆbd‡ì  ‡ø  ‡14‡8  ‡DBD‡ˆ‡œ  ‡¨‡À  ‡Ì14‡„„‡„ ˆy|ˆ ˆ   ˆ¬KLˆø  ˆ78ˆ<ˆP  ˆ\  ˆh  ˆt ˆDDˆH  ˆT  ˆ`14ˆ”  ˆ =@ˆàˆô  ˆˆ  ˆ$/0ˆTstˆÈ ˆXŠŒˆä ˆô  ˆKLˆL  ˆX=@ˆ˜ˆ¬  ˆ¸  ˆÄ  ˆÐ ˆ`[\ˆ¼  ˆÈ  ˆÔ14ˆ  ˆCDˆXˆl  ˆxˆ  ˆœ/0ˆÌnpˆ< ˆÌŠŒˆX ˆh  ˆt KLˆÀ  ˆÌ 58ˆ ˆ  ˆ$  ˆ0  ˆ< ˆÌ STˆ  ˆ,  ˆ8 14ˆl  ˆx ;<ˆ´ ˆÈ  ˆÔ ˆì  ˆø .0ˆ( stˆœ ˆ, €€ˆ¬ ˆ¼  ˆÈ KLˆ  ˆ ;<ˆ\ˆp  ˆ|  ˆˆ  ˆ” ˆ$XXˆ|  ˆˆ  ˆ”14ˆÈ  ˆÔADˆˆ,  ˆ8ˆP  ˆ\24ˆnpˆ ˆ®°ˆ@ ˆP  ˆ\KLˆ¨  ˆ´ILˆˆ  ˆ   ˆ,  ˆ8 ˆÈ›œˆd ˆt  ˆ€KLˆÌ  ˆØJLˆ$ˆ8  ˆD  ˆP  ˆ\ ˆìLLˆ8  ˆD  ˆP14ˆ„  ˆPPˆàˆô  ˆˆ  ˆ$00ˆTstˆÈ ˆX–˜ˆð ˆ  ˆ KLˆX  ˆdEHˆ¬ˆÀ  ˆÌ  ˆØ  ˆä ˆtklˆà  ˆì  ˆø9<ˆ4  ˆ@JLˆŒˆ   ˆ¬ˆ¼  ˆÈˆàˆð ˆ€GHˆÈ  ˆÔ  ˆà14ˆ  ˆ KLˆlˆ€  ˆŒˆ¤  ˆ°.0ˆà‡ˆˆh ˆø78ˆ0  ˆ<  ˆH9<ˆ„  ˆ  ˆ°ˆÄ  ˆÐüü‰Ì‰Ô ‰djl‰Ð  ‰Ü  ‰è14‰  ‰(!$‰L‰`  ‰l‰€‰˜  ‰¤ ‰´‰È ‰X68‰  ‰œ  ‰¨9<‰ä  ‰ð ‰‰$  ‰0tt‰¤‰¬ 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Westbrook // // Skeleton PdbMl parser example class... // // #ifndef PDBML_PARSER_HANDLER_H #define PDBML_PARSER_HANDLER_H #include #include #include #include #include "TableFile.h" XERCES_CPP_NAMESPACE_USE static const string ELEMENT_DATABLOCK = "datablock"; static const string ATTRIBUTE_DATABLOCK = "datablockName"; static const string TABLE_CONTAINER_SUFFIX = "Category"; class PdbMlParserHandler : public DefaultHandler { public: PdbMlParserHandler(TableFile& tableFile); ~PdbMlParserHandler(); void startElement(const XMLCh *const uri, const XMLCh *const localname, const XMLCh *const qname, const Attributes& attrs); void endElement(const XMLCh *const uri, const XMLCh *const localname, const XMLCh *const qname); #if XERCES_VERSION_MAJOR == 2 && XERCES_VERSION_MINOR == 8 && XERCES_VERSION_REVISION == 0 void characters(const XMLCh *const chars, const unsigned int length); #else void characters(const XMLCh *const chars, const XMLSize_t length); #endif void warning(const SAXParseException& exception); void error(const SAXParseException& exception); void fatalError(const SAXParseException& exception); void printState(const string& element); private: bool _inDataBlock; bool _inTable; bool _inRow; bool _inCell; std::vector _currRowNames; std::vector _currRowValues; string _currCellName; string _currBlockName; TableFile& _tableFile; ISTable* _isTableP; // VLAD IMPROVE: THINK OF STORING THE KEY COLUMN INDICES IN THE // ISTABLE OBJECT, BUT LEAVING THE OPTION NOT TO CREATE THE INDEX // EVEN IF KEY IS SPECIFIED vector _keyColNames; void Clear(); void _GetAttributes(const Attributes& attrs); string _GetDataBlockName(const Attributes& attrs); string _ExtractTableName(const string& tableContName); void _SaveRow(); void _SaveTable(); void _ErrMessage(const string& err, const string& element); }; // Note that the above semicolon after the closing curly brace is a must, // otherwise the code will not compile. This is probably due to the Xerces // macro XERCES_CPP_NAMESPACE_USE that indicates using Xerces namespace. #endif core-wrapper-v1.005-prod-src/pdbml-parser/include/PdbMlFileUtil.h0000644007671600274300000000037012231222077024722 0ustar vladimirrcsbdev#ifndef PDBML_FILE_UTIL_H #define PDBML_FILE_UTIL_H #include #include "DataInfo.h" #include "CifFile.h" CifFile* ParsePdbMl(const std::string& fileName, DataInfo& dataInfo, const bool verbose = false); #endif // PDBML_FILE_UTIL_H core-wrapper-v1.005-prod-src/pdbml-parser/include/misc_util.h0000644007671600274300000000230612231222077024257 0ustar vladimirrcsbdev#ifndef _MISC_UTIL_ #define _MISC_UTIL_ #include #include #include #include #include "CifFile.h" #include "DataInfo.h" #include #include XERCES_CPP_NAMESPACE_USE class StrX { public: StrX(const XMLCh* const toTranscode) { fLocalForm = XMLString::transcode(toTranscode); } ~StrX() { delete [] fLocalForm; } const char* localForm() const { return(fLocalForm); } private: char* fLocalForm; }; class IsLostChar : public std::unary_function { public: bool operator() (char oneChar) const { if ((oneChar == '[') || (oneChar == ']')) { return(true); } return(false); } }; inline std::ostream& operator<<(std::ostream& target, const StrX& toDump) { target << toDump.localForm(); return(target); } string toString(const XMLCh* toConvert); void Error(string& err); void DeleteFile(const string& fileName); void ResurrectOrigItemNames(CifFile& cifFile, DataInfo& dataInfo); void CorrectEmptyValuesOfMandatoryItems(CifFile& cifFile, DataInfo& dataInfo); #endif core-wrapper-v1.005-prod-src/pdbml-parser/lib/0000755007671600274300000000000012231222117021233 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/src/0000755007671600274300000000000012231222117021254 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/src/xml2mmcif.C0000644007671600274300000000665312231222100023260 0ustar vladimirrcsbdev#include #include #include #include "CifFile.h" #include "DictObjFile.h" #include "DictDataInfo.h" #include "CifFileUtil.h" #include "CifDataInfo.h" #include "PdbMlFileUtil.h" using std::exception; using std::string; using std::cerr; using std::endl; class CmdLineOpts { public: string xmlFileName; string dictOdbFileName; string dictSdbFileName; string dictName; bool verbose; string progName; CmdLineOpts(int argc, char* argv[]); void Usage(); }; int main(int argc, char* argv[]) { try { CmdLineOpts opts(argc, argv); CifFile* cifFileP = NULL; if (!opts.dictOdbFileName.empty()) { DictObjFile dictObjFile(opts.dictOdbFileName); dictObjFile.Read(); DictObjCont& dictObjCont = dictObjFile.GetDictObjCont(opts.dictName); DictDataInfo dictDataInfo(dictObjCont); cifFileP = ParsePdbMl(opts.xmlFileName, dictDataInfo, true); } else { DicFile* dictFileP = GetDictFile(NULL, string(), opts.dictSdbFileName); CifDataInfo cifDataInfo(*dictFileP); cifFileP = ParsePdbMl(opts.xmlFileName, cifDataInfo, true); } string cifFileName = opts.xmlFileName + ".cif"; cifFileP->Write(cifFileName); delete (cifFileP); } catch (const exception& exc) { cerr << exc.what(); return (1); } } /* End of main() */ CmdLineOpts::CmdLineOpts(int argc, char* argv[]) { progName = argv[0]; if (argc < 7) { Usage(); throw InvalidOptionsException(); } verbose = false; for (unsigned int i = 1; i < (unsigned int)argc; i++) { if (argv[i][0] == '-') { if (strcmp(argv[i], "-xml") == 0) { i++; xmlFileName = argv[i]; } else if (strcmp(argv[i], "-df") == 0) { i++; dictOdbFileName = argv[i]; } else if (strcmp(argv[i], "-dictSdbFile") == 0) { i++; dictSdbFileName = argv[i]; } else if (strcmp(argv[i], "-dict") == 0) { i++; dictName = argv[i]; } else if (strcmp(argv[i], "-v") == 0) { verbose = true; } else { Usage(); throw InvalidOptionsException(); } } else { Usage(); throw InvalidOptionsException(); } } if (xmlFileName.empty()) { Usage(); throw InvalidOptionsException(); } if (dictOdbFileName.empty() && dictSdbFileName.empty()) { Usage(); throw InvalidOptionsException(); } if (!dictOdbFileName.empty() && !dictSdbFileName.empty()) { Usage(); throw InvalidOptionsException(); } if (dictName.empty()) { Usage(); throw InvalidOptionsException(); } } void CmdLineOpts::Usage() { cerr << progName << " usage = " << endl; cerr << " -xml " << endl; cerr << " -df | -dictSdbFile "\ "" << endl; cerr << " -dictName " << endl; cerr << " [-v (verbose)]" << endl; } core-wrapper-v1.005-prod-src/pdbml-parser/src/misc_util.C0000644007671600274300000001206712231222100023346 0ustar vladimirrcsbdev#include #include #include "CifString.h" #include "ISTable.h" #include "misc_util.h" using std::ofstream; using std::ios; using std::cout; using std::endl; static const string PDBML_PARSER_LOG_FILE("PdbMlParser.log"); static string RemoveLostCharacters(const string& inString); string toString(const XMLCh* toConvert) { StrX strX(toConvert); return(string(strX.localForm())); } void Error(string& err) { ofstream out(PDBML_PARSER_LOG_FILE.c_str(), ios::app); out << err << endl; out.close(); } void DeleteFile(const string& fileName) { unlink(fileName.c_str()); } void ResurrectOrigItemNames(CifFile& cifFile, DataInfo& dataInfo) { vector blockNames; string origItemName; string nonResItemName; string categoryName; ISTable* tableP = NULL; cifFile.GetBlockNames(blockNames); for (unsigned int blockI = 0; blockI < blockNames.size(); blockI++) { // Get the list of all original combo items of all categories const vector& origComboItems = dataInfo.GetItemsNames(); Block& block = cifFile.GetBlock(blockNames[blockI]); for (unsigned int itemI = 0; itemI < origComboItems.size(); itemI++) { // Get original item name from combo item name CifString::GetItemFromCifItem(origItemName, origComboItems[itemI]); if (origItemName.empty()) { // VLAD ERROR HANDLING // Report error. } // Remove lost characters and search for non-resurrected item // in the converted CIF file. nonResItemName = RemoveLostCharacters(origItemName); if (origItemName.size() == nonResItemName.size()) { // No lost characters found. continue; } // Rename the item in CIF file. // Get category name from combo item name CifString::GetCategoryFromCifItem(categoryName, origComboItems[itemI]); if (categoryName.empty()) { // VLAD ERROR HANDLING // Report error. } tableP = block.GetTablePtr(categoryName); if (tableP == NULL) { continue; } if (tableP->IsColumnPresent(nonResItemName)) { tableP->RenameColumn(nonResItemName, origItemName); } } // for (each original item) } // for (each block) blockNames.clear(); } /* End of ResurrectOrigItemNames() */ void CorrectEmptyValuesOfMandatoryItems(CifFile& cifFile, DataInfo& dataInfo) { vector blockNames; vector tableNames; ISTable* tableP = NULL; string mandItemName; string cell; cifFile.GetBlockNames(blockNames); for (unsigned int blockI = 0; blockI < blockNames.size(); blockI++) { Block& block = cifFile.GetBlock(blockNames[blockI]); block.GetTableNames(tableNames); for (unsigned int tableI = 0; tableI < tableNames.size(); tableI++) { tableP = block.GetTablePtr(tableNames[tableI]); const vector& comboMandItems = dataInfo.GetCatKeys(tableP->GetName()); for (unsigned int itemI = 0; itemI < comboMandItems.size(); itemI++) { // Get original item name from combo item name CifString::GetItemFromCifItem(mandItemName, comboMandItems[itemI]); if (mandItemName.empty()) { // VLAD ERROR HANDLING // Report error. } if (!tableP->IsColumnPresent(mandItemName)) { // VLAD - ERROR HANDLING continue; } for (unsigned int rowI = 0; rowI < tableP->GetNumRows(); rowI++) { cell = (*tableP)(rowI, mandItemName); if (cell.empty()) { tableP->UpdateCell(rowI, mandItemName, "."); } } // For all values of mandatory items } // For all mandatory items } // For all tables tableNames.clear(); } // For all blocks blockNames.clear(); } /* End of CorrectEmptyValuesOfMandatoryItems() */ string RemoveLostCharacters(const string& inString) { if (inString.empty()) { string errString = "ERROR: Detected empty string where it should" \ " not have been detected!\n"; Error(errString); return(inString); } string outString = inString; string tmpString(inString); string::iterator iter = remove_if(tmpString.begin(), tmpString.end(), IsLostChar()); if (iter == tmpString.end()) { return(outString); } // Remove all the lost characters from the string. outString.assign(tmpString.begin(), iter); return(outString); } /* End of RemoveLostCharacters() */ core-wrapper-v1.005-prod-src/pdbml-parser/src/PdbMlParserHandler.C0000644007671600274300000003552112231222100025027 0ustar vladimirrcsbdev#include #include #include #include "ISTable.h" #include "TableFile.h" #include "PdbMlParserHandler.h" #include "misc_util.h" using std::cout; using std::endl; PdbMlParserHandler::PdbMlParserHandler(TableFile& tableFile) : _tableFile(tableFile) { Clear(); } PdbMlParserHandler::~PdbMlParserHandler() { } void PdbMlParserHandler::startElement(const XMLCh *const uri, const XMLCh *const localname, const XMLCh *const qname, const Attributes& attrs) { string element = toString(localname); if (_inDataBlock) { if (_inTable) { if (_inRow) { if (!_inCell) { // Next cell in row _inCell = true; // Check if the column exists. If not, add it. if (!(_isTableP->IsColumnPresent(element))) { _isTableP->AddColumn(element); // VLAD ERROR HANDLING } _currCellName = element; } else { _ErrMessage(string("Error in column organization"\ "within row"), element); } } else if (element == _isTableP->GetName()) { // VLAD INVESTIGATE. HOW IS SOME FAILURE IN OBJECT CREATION // AFECTING THIS AND OTHER FLAGS AND IN MORE GENERAL HOW // IS ANY FAILURE AFFECTING ANY STATE // Start of a new row _inRow = true; _GetAttributes(attrs); // VLAD: ASSUMPTION IS THAT ALL REPEATED CATEGORIES WILL // HAVE THE SAME KEY IDENTIFIERS. OTHERWISE THIS CODE WILL // NOT WORK. SEE WITH JOHN THE PROPER OPERATION. // The first instance of category should define the key columns. if (_isTableP->GetNumColumns() == 0) { _keyColNames.clear(); for (unsigned int index = 0; index < _currRowNames.size(); index++) { _isTableP->AddColumn(_currRowNames[index]); // Save key column name _keyColNames.push_back(_currRowNames[index]); } } // Just add the row to the table, even if it has the same // key as some existing row. The duplicate rows will be // removed prior to writing the table to the TableFile. // Searching for duplicate rows here would be too expensive // in terms of performance. // Add the row (with empty cell values) so that cell // update can be used. _isTableP->AddRow(); } else { _ErrMessage(string("Error in row organization"), element); } } else { string currentTableName = _ExtractTableName(element); if (!currentTableName.empty()) { // Start of a new table _inTable = true; // Check to see if this is a duplicate table. Block& block = _tableFile.GetBlock(_currBlockName); bool tablePresent = block.IsTablePresent(currentTableName); if (tablePresent == true) { // Table is already present. Get the pointer to it. // Issue warning and continue with processing. // VLAD CODE FINISH IT _isTableP = block.GetTablePtr(currentTableName); } else { // Table is not present. Create a new table. _isTableP = new ISTable(currentTableName, _tableFile.GetCaseSensitivity()); // VLAD ERROR HANDLING } } else { _ErrMessage(string("Error in table organization"), element); } } } else if (element == ELEMENT_DATABLOCK) { // Start of a datablock _inDataBlock = true; string dataBlockName = _GetDataBlockName(attrs); if (!dataBlockName.empty()) { // Attribute denoting datablock name is present. Get the // datablock name and see if it was encountered before. int blockPresent = _tableFile.IsBlockPresent(dataBlockName); if (blockPresent == 1) { // Block is already present. Just issue warning and continue // with processing. // VLAD CODE FINISH IT } else { // Block is not present. Add it and set to use it. _currBlockName = _tableFile.AddBlock(dataBlockName); } } else { // No datablockName attribute. WHAT DO WE DO? ASK JOHN // VLAD CODE FINISH IT } } else { _ErrMessage(string("Error in database organization"), element); } // printState(element); } void PdbMlParserHandler::endElement(const XMLCh *const uri, const XMLCh *const localname, const XMLCh *const qname) { string element = toString(localname); if (_inCell) { if (element == _currCellName) { _inCell = false; _currCellName.erase(); } else { _ErrMessage(string("Error in column organization within row"), element); } } else if (_inRow) { if (element == _isTableP->GetName()) { _inRow = false; _SaveRow(); } else { _ErrMessage(string("Error in row organization"), element); } } else if (_inTable) { string tableName = _ExtractTableName(element); if (tableName == _isTableP->GetName()) { _inTable = false; _SaveTable(); _isTableP = NULL; } else { _ErrMessage(string("Error in table organization"), element); } } else if (_inDataBlock) { if (element == ELEMENT_DATABLOCK) { _inDataBlock = false; // VLAD INVESTIGATE: DO WE NEED TO DO ANY RESSETING OF STATE // AT THE END OF DATABLOCK } else { _ErrMessage(string("Error in database organization"), element); } } else { _ErrMessage(string("Error in organization"), element); } } #if XERCES_VERSION_MAJOR == 2 && XERCES_VERSION_MINOR == 8 && XERCES_VERSION_REVISION == 0 void PdbMlParserHandler::characters(const XMLCh *const chars, const unsigned int length) #else void PdbMlParserHandler::characters(const XMLCh *const chars, const XMLSize_t length) #endif { if (_inCell) { if (_currRowNames.empty()) { // Store name and value in row. _currRowNames.push_back(_currCellName); _currRowValues.push_back(toString(chars)); } else { // Check if the _currCellName is the last name stored in // _currRowNames. // This processing is needed for the following reason: // When the value contains escape characters (special letter // combinations preceeded by an "&"), XML parser slices this // value and calls this method whenever it encounters an escaped // character. For example, for a value "one'two'three", // this method will be called three times and "chars" would have // values "one", "'two" and "'three". In order to get the original // value, all these have to be concatenated. if (_currRowNames[_currRowNames.size() - 1] == _currCellName) { // The name was already stored in the array. This processing // is due to presence of escape characters in the value. _currRowValues[_currRowNames.size() - 1] += toString(chars); } else { // Store name and value in row. _currRowNames.push_back(_currCellName); _currRowValues.push_back(toString(chars)); } } // If _currRowNames not empty } // If in cell } void PdbMlParserHandler::warning(const SAXParseException& e) { string err("Warning in PdbMlParserHandler [warning() method]:\nWarning"\ " at file: "); err += toString(e.getSystemId()); err += ", line "; err += String::IntToString(e.getLineNumber()); err += ", char "; err += String::IntToString(e.getColumnNumber()); err += ".\nMessage: "; err += toString(e.getMessage()); err += ".\n"; Error(err); } void PdbMlParserHandler::error(const SAXParseException& e) { string err("Error in PdbMlParserHandler [error() method]:\nError"\ " at file:\n"); err += toString(e.getSystemId()); err += ", line "; err += String::IntToString(e.getLineNumber()); err += ", char "; err += String::IntToString(e.getColumnNumber()); err += ".\nMessage: "; err += toString(e.getMessage()); err += ".\n"; Error(err); } void PdbMlParserHandler::fatalError(const SAXParseException& e) { string err("Fatal Error in PdbMlParserHandler [fatalError()"\ " method]:\nFatal Error at file:\n"); err += toString(e.getSystemId()); err += ", line "; err += String::IntToString(e.getLineNumber()); err += ", char "; err += String::IntToString(e.getColumnNumber()); err += ".\nMessage: "; err += toString(e.getMessage()); err += ".\n"; Error(err); } void PdbMlParserHandler::printState(const string& element) { cout << " Element " << element << " len " << element.size() << endl; cout << " Current Datablock Name " << _currBlockName << endl; cout << " Current Table Name " << _isTableP->GetName() << endl; cout << " Current Cell Name " << _currCellName << endl; cout << " _inDataBlock " << _inDataBlock << endl; cout << " _inTable " << _inTable << endl; cout << " _inRow " << _inRow << endl; cout << " _inCell " << _inCell << endl; cout << " -------------------------------------------------------"\ "-------" << endl; } void PdbMlParserHandler::Clear() { _inDataBlock = false; _inTable = false; _inRow = false; _inCell = false; _currRowNames.clear(); _currRowValues.clear(); _currCellName.clear(); _currBlockName.clear(); _isTableP = NULL; } void PdbMlParserHandler::_GetAttributes(const Attributes& attrs) { _currRowNames.clear(); _currRowValues.clear(); for (unsigned int index = 0; index < attrs.getLength(); index++) { _currRowNames.push_back(toString(attrs.getLocalName(index))); _currRowValues.push_back(toString(attrs.getValue(index))); } } string PdbMlParserHandler::_GetDataBlockName(const Attributes& attrs) { string dataBlockName; for (unsigned int index = 0; index < attrs.getLength(); index++) { if (toString(attrs.getLocalName(index)) == ATTRIBUTE_DATABLOCK) { dataBlockName = toString(attrs.getValue(index)); break; } } return(dataBlockName); } string PdbMlParserHandler::_ExtractTableName(const string& tableContName) { string tableName; unsigned int len = tableContName.size(); if (len > TABLE_CONTAINER_SUFFIX.size()) { unsigned int ipos = tableContName.find(TABLE_CONTAINER_SUFFIX, len - TABLE_CONTAINER_SUFFIX.size()); if (ipos > 0 && ipos < len) { tableName = tableContName.substr(0, tableContName.size() - TABLE_CONTAINER_SUFFIX.size()); } } return(tableName); } void PdbMlParserHandler::_SaveRow(void) { unsigned int currRowIndex = _isTableP->GetLastRowIndex(); for (unsigned int index = 0; index < _currRowValues.size(); index++) { _isTableP->UpdateCell(currRowIndex, _currRowNames[index], _currRowValues[index]); } } void PdbMlParserHandler::_SaveTable() { if (_isTableP == NULL) { return; } // Remove duplicate rows from the table vector > duplRows; // First search for duplicate rows, but do not remove them. This // is because, we need to get info from the original table in order // to issue the warning. The search goes backward, which will enable // keeping the last row and removing all duplicate ones prior to that // This is in accordance with the principle that the last entry is the // valid entry. _isTableP->FindDuplicateRows(duplRows, _keyColNames, true, ISTable::eBACKWARD); if (!duplRows.empty()) { string errString; errString = "WARNING: In category \"" + _isTableP->GetName() + "\", " + "for the category key(s):" + "\n"; errString += " "; for (unsigned int colIndex = 0; colIndex < _keyColNames.size(); colIndex++) { errString += "\""; errString += _keyColNames[colIndex]; errString += "\""; if (colIndex != _keyColNames.size() - 1) { errString += ", "; } } errString += "\n"; errString += "found duplicate key(s) value: \n"; errString += " "; string cell; for (unsigned int colIndex = 0; colIndex < _keyColNames.size(); colIndex++) { cell = (*_isTableP)(duplRows[duplRows.size() - 1].second, _keyColNames[colIndex]); errString += "\""; errString += cell; errString += "\""; if (colIndex != _keyColNames.size() - 1) { errString += ", "; } } errString += "\n"; // Issue warning Error(errString); // Delete duplicate rows vector duplRowIndices; for (unsigned int rowI = 0; rowI < duplRows.size(); rowI++) { duplRowIndices.push_back(duplRows[rowI].first); } _isTableP->DeleteRows(duplRowIndices); } cout << "Saving " << _isTableP->GetNumColumns() << " columns and " << _isTableP->GetNumRows() << " rows " << " in table " << _isTableP->GetName() << endl; Block& block = _tableFile.GetBlock(_currBlockName); block.WriteTable(_isTableP); } void PdbMlParserHandler::_ErrMessage(const string& err, const string& element) { string errm(err); errm += " at element "; errm += element; Error(errm); } core-wrapper-v1.005-prod-src/pdbml-parser/src/PdbMlFileUtil.C0000644007671600274300000000375112231222100024012 0ustar vladimirrcsbdev#include #include #include #include #include "CifFile.h" #include "DataInfo.h" #include "misc_util.h" #include "PdbMlParserHandler.h" using namespace std; XERCES_CPP_NAMESPACE_USE CifFile* ParsePdbMl(const string& fileName, DataInfo& dataInfo, const bool verbose) { try { XMLPlatformUtils::Initialize(); } catch (const XMLException& toCatch) { string err("Error in PdbMlParser [main() method]: Error during"\ " SAX2 initialization! :\n"); err += toString(toCatch.getMessage()); err += ".\n\n"; Error(err); throw InvalidStateException(err, "ParsePdbMl()"); } try { CifFile* cifFileP = new CifFile(verbose); PdbMlParserHandler tHandler(*cifFileP); SAX2XMLReader* parser = XMLReaderFactory::createXMLReader(); parser->setContentHandler(&tHandler); parser->setErrorHandler(&tHandler); cout << fileName << endl; parser->parse(fileName.c_str()); cout << fileName << endl; int errorCount = 0; errorCount = parser->getErrorCount(); if (errorCount > 0) { throw InvalidStateException("errorCount is " + String::IntToString(errorCount), "ParsePdbMl()"); } // Resurrect original item names ResurrectOrigItemNames(*cifFileP, dataInfo); CorrectEmptyValuesOfMandatoryItems(*cifFileP, dataInfo); delete parser; XMLPlatformUtils::Terminate(); return (cifFileP); } catch (const XMLException& toCatch) { string err("Error in PdbMlParser [main() method]: A SAX2 error"\ " occurred:\n"); err += toString(toCatch.getMessage()); err += ".\n\n"; Error(err); XMLPlatformUtils::Terminate(); throw InvalidStateException(err, "ParsePdbMl()"); } } /* End of ParsePdbMl() */ core-wrapper-v1.005-prod-src/pdbml-parser/bin/0000755007671600274300000000000012231222117021235 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/obj/0000755007671600274300000000000012231222117021237 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/pdbml-parser/Makefile0000644007671600274300000001416512231222100022124 0ustar vladimirrcsbdev#---------------------------------------------------------------------------- # # pdbml-parser module makefile # #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib M_BIN_DIR = ../bin PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib L_BIN_DIR = $(PROJ_DIR)/bin TEST_DIR = $(PROJ_DIR)/test VPATH = $(OBJ_DIR) $(L_BIN_DIR) EXT_INCLS_DIRS_OPT = -I$(WWPDB_XERCESC_INC) EXT_LIBS_DIRS = -L$(WWPDB_XERCESC_LIB_DIR) EXT_LIBS = -l$(WWPDB_XERCESC_LIB) #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) $(EXT_INCLS_DIRS_OPT) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries for the pdbml-parser DICT_OBJ_FILE_LIB = $(M_LIB_DIR)/dict-obj-file.a CIF_FILE_UTIL_LIB = $(M_LIB_DIR)/cif-file-util.a CIF_FILE_LIB = $(M_LIB_DIR)/cif-file.a CIFPARSE_LIB = $(M_LIB_DIR)/cifparse-obj.a TABLES_LIB = $(M_LIB_DIR)/tables.a COMMON_LIB = $(M_LIB_DIR)/common.a REGEX_LIB = $(M_LIB_DIR)/regex.a ALL_DEP_LIBS = $(DICT_OBJ_FILE_LIB) $(CIF_FILE_UTIL_LIB) $(CIF_FILE_LIB) \ $(CIFPARSE_LIB) $(TABLES_LIB) $(COMMON_LIB) $(REGEX_LIB) # pdbml-parser module libraries MOD_LIB = pdbml-parser.a # Aggregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base main file names. Must have ".ext" at the end of the file. BASE_MAIN_FILES = xml2mmcif.ext # Base other file names. Must have ".ext" at the end of the file. BASE_OTHER_FILES = PdbMlFileUtil.ext \ PdbMlParserHandler.ext \ misc_util.ext # Base header files. Replace ".ext" with ".h" HEADER_BASE_OTHER_FILES = ${BASE_OTHER_FILES:.ext=.h} # Other extra header files HEADER_EXTRA_FILES = # All header files HEADER_FILES = $(HEADER_BASE_OTHER_FILES) $(HEADER_EXTRA_FILES) # Main source files. Replace ".ext" with ".C" SRC_MAIN_FILES = ${BASE_MAIN_FILES:.ext=.C} # Other source files from base. Replace ".ext" with ".C" SRC_BASE_OTHER_FILES = ${BASE_OTHER_FILES:.ext=.C} # Other extra source files SRC_EXTRA_FILES = # Non-main source files SRC_OTHER_FILES = $(SRC_BASE_OTHER_FILES) $(SRC_EXTRA_FILES) # All source files SRC_FILES = $(SRC_MAIN_FILES) $(SRC_OTHER_FILES) # Main object files. Replace ".ext" with ".o" OBJ_MAIN_FILES = ${BASE_MAIN_FILES:.ext=.o} # Other object files. Replace ".C" with ".o" OBJ_OTHER_FILES = ${SRC_OTHER_FILES:.C=.o} # All module's object files OBJ_FILES = $(OBJ_MAIN_FILES) $(OBJ_OTHER_FILES) # All object files in the current directory ALL_OBJ_FILES = *.o # Executables. Remove ".ext" TARGETS = ${BASE_MAIN_FILES:.ext=} # Scripts TARGET_SCRIPTS = # Test related files TEST_FILES = $(TEST_DIR)/test.sh \ $(TEST_DIR)/1ysh.xml \ $(TEST_DIR)/mmcif_pdbx.odb .PHONY: ../etc/Makefile.platform all install test export clean clean_build clean_test .PRECIOUS: $(OBJ_DIR)/%.o # All all: install # Installation install: $(TARGETS) # Test test: all @sh -c 'cd $(TEST_DIR); ./test.sh' export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_BIN_DIR) @cd $(EXPORT_DIR); mkdir -p $(TEST_DIR) @cp $(TEST_FILES) $(EXPORT_DIR)/$(TEST_DIR) clean: clean_build clean_test # Special rules for making executables # General rule for making executables %: $(OBJ_DIR)/%.o $(M_MOD_LIB) $(ALL_DEP_LIBS) $(CCC) $(LDFLAGS_NO_STATIC) $(EXT_LIBS_DIRS) $< $(M_MOD_LIB) $(ALL_DEP_LIBS) $(EXT_LIBS) $(MALLOCLIB) -lm -o $(L_BIN_DIR)/$@ @cp -f $(L_BIN_DIR)/$@ $(M_BIN_DIR)/$@ # Rule for build cleaning clean_build: @cd $(M_INCL_DIR); rm -f $(HEADER_FILES) @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) @cd $(L_BIN_DIR); rm -f $(TARGETS) @cd $(M_BIN_DIR); rm -f $(TARGETS) # Rule for test results cleaning clean_test: @sh -c 'cd $(TEST_DIR); rm -f PdbMlParser.log 1ysh.xml.cif' @sh -c 'cd $(TEST_DIR); rm -f exectime.txt' # Rule for making module library in master library directory $(M_MOD_LIB): $(L_MOD_LIB) # Install header files @cd $(L_INCL_DIR); \ ../$(INSTALL) $(INSTALLOPTS) $(HEADER_FILES) ../$(M_INCL_DIR) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) # Create agregate library @cd $(M_LIB_DIR); ../etc/initlib.sh $(MOD_LIB) @cd $(L_LIB_DIR); cp ../$(M_AGR_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); cp $(MOD_LIB) $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_GETFLAGS) $(TMP_LIB) @cd $(L_LIB_DIR); rm -f $(TMP_LIB) @cd $(L_LIB_DIR); $(AR) $(AR_PUTFLAGS) $(AGR_LIB) $(ALL_OBJ_FILES) @cd $(L_LIB_DIR); rm -f $(ALL_OBJ_FILES) $(INSTALL) $(INSTALLOPTS) $(L_AGR_LIB) $(M_LIB_DIR) @rm -f $(L_AGR_LIB) # Rule for making module library in local library directory $(L_MOD_LIB): $(OBJ_OTHER_FILES) # Create module library @cd $(OBJ_DIR); $(AR) $(AR_PUTFLAGS) ../$@ $(OBJ_OTHER_FILES) $(RANLIB) $@ @echo $@ " is up to date." # Special rules for making object files # General rule for making object files $(OBJ_DIR)/%.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $@ # Phony rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) -c $< -o $(OBJ_DIR)/$@ core-wrapper-v1.005-prod-src/cctbx/0000755007671600274300000000000012231222117017200 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cctbx/scitbx/0000755007671600274300000000000012231222117020474 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cctbx/scitbx/boost_python/0000755007671600274300000000000012231222117023223 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/cctbx/scitbx/boost_python/container_conversions.h0000644007671600274300000002077012231222101030005 0ustar vladimirrcsbdev#ifndef SCITBX_BOOST_PYTHON_CONTAINER_CONVERSIONS_H #define SCITBX_BOOST_PYTHON_CONTAINER_CONVERSIONS_H #include #include #include #include namespace scitbx { namespace boost_python { namespace container_conversions { template struct to_tuple { static PyObject* convert(ContainerType const& a) { boost::python::list result; typedef typename ContainerType::const_iterator const_iter; for(const_iter p=a.begin();p!=a.end();p++) { result.append(boost::python::object(*p)); } return boost::python::incref(boost::python::tuple(result).ptr()); } static const PyTypeObject* get_pytype() { return &PyTuple_Type; } }; struct default_policy { static bool check_convertibility_per_element() { return false; } template static bool check_size(boost::type, std::size_t /*sz*/) { return true; } template static void assert_size(boost::type, std::size_t /*sz*/) {} template static void reserve(ContainerType& a, std::size_t sz) {} }; struct fixed_size_policy { static bool check_convertibility_per_element() { return true; } template static bool check_size(boost::type, std::size_t sz) { return ContainerType::size() == sz; } template static void assert_size(boost::type, std::size_t sz) { if (!check_size(boost::type(), sz)) { PyErr_SetString(PyExc_RuntimeError, "Insufficient elements for fixed-size array."); boost::python::throw_error_already_set(); } } template static void reserve(ContainerType& /*a*/, std::size_t sz) { if (sz > ContainerType::size()) { PyErr_SetString(PyExc_RuntimeError, "Too many elements for fixed-size array."); boost::python::throw_error_already_set(); } } template static void set_value(ContainerType& a, std::size_t i, ValueType const& v) { reserve(a, i+1); a[i] = v; } }; struct variable_capacity_policy : default_policy { template static void reserve(ContainerType& a, std::size_t sz) { a.reserve(sz); } template static void set_value( ContainerType& a, std::size_t #if !defined(NDEBUG) i #endif , ValueType const& v) { assert(a.size() == i); a.push_back(v); } }; struct fixed_capacity_policy : variable_capacity_policy { template static bool check_size(boost::type, std::size_t sz) { return ContainerType::max_size() >= sz; } }; struct linked_list_policy : default_policy { template static void set_value(ContainerType& a, std::size_t /*i*/, ValueType const& v) { a.push_back(v); } }; struct set_policy : default_policy { template static void set_value(ContainerType& a, std::size_t /*i*/, ValueType const& v) { a.insert(v); } }; template struct from_python_sequence { typedef typename ContainerType::value_type container_element_type; from_python_sequence() { boost::python::converter::registry::push_back( &convertible, &construct, boost::python::type_id()); } static void* convertible(PyObject* obj_ptr) { if (!( PyList_Check(obj_ptr) || PyTuple_Check(obj_ptr) || PyIter_Check(obj_ptr) || PyRange_Check(obj_ptr) || ( !PyString_Check(obj_ptr) && !PyUnicode_Check(obj_ptr) && ( obj_ptr->ob_type == 0 || obj_ptr->ob_type->ob_type == 0 || obj_ptr->ob_type->ob_type->tp_name == 0 || std::strcmp( obj_ptr->ob_type->ob_type->tp_name, "Boost.Python.class") != 0) && PyObject_HasAttrString(obj_ptr, "__len__") && PyObject_HasAttrString(obj_ptr, "__getitem__")))) return 0; boost::python::handle<> obj_iter( boost::python::allow_null(PyObject_GetIter(obj_ptr))); if (!obj_iter.get()) { // must be convertible to an iterator PyErr_Clear(); return 0; } if (ConversionPolicy::check_convertibility_per_element()) { int obj_size = PyObject_Length(obj_ptr); if (obj_size < 0) { // must be a measurable sequence PyErr_Clear(); return 0; } if (!ConversionPolicy::check_size( boost::type(), obj_size)) return 0; bool is_range = PyRange_Check(obj_ptr); std::size_t i=0; if (!all_elements_convertible(obj_iter, is_range, i)) return 0; if (!is_range) assert(i == (std::size_t)obj_size); } return obj_ptr; } // This loop factored out by Achim Domma to avoid Visual C++ // Internal Compiler Error. static bool all_elements_convertible( boost::python::handle<>& obj_iter, bool is_range, std::size_t& i) { for(;;i++) { boost::python::handle<> py_elem_hdl( boost::python::allow_null(PyIter_Next(obj_iter.get()))); if (PyErr_Occurred()) { PyErr_Clear(); return false; } if (!py_elem_hdl.get()) break; // end of iteration boost::python::object py_elem_obj(py_elem_hdl); boost::python::extract elem_proxy(py_elem_obj); if (!elem_proxy.check()) return false; if (is_range) break; // in a range all elements are of the same type } return true; } static void construct( PyObject* obj_ptr, boost::python::converter::rvalue_from_python_stage1_data* data) { boost::python::handle<> obj_iter(PyObject_GetIter(obj_ptr)); void* storage = ( (boost::python::converter::rvalue_from_python_storage*) data)->storage.bytes; new (storage) ContainerType(); data->convertible = storage; ContainerType& result = *((ContainerType*)storage); std::size_t i=0; for(;;i++) { boost::python::handle<> py_elem_hdl( boost::python::allow_null(PyIter_Next(obj_iter.get()))); if (PyErr_Occurred()) boost::python::throw_error_already_set(); if (!py_elem_hdl.get()) break; // end of iteration boost::python::object py_elem_obj(py_elem_hdl); boost::python::extract elem_proxy(py_elem_obj); ConversionPolicy::set_value(result, i, elem_proxy()); } ConversionPolicy::assert_size(boost::type(), i); } }; template struct to_tuple_mapping { to_tuple_mapping() { boost::python::to_python_converter< ContainerType, to_tuple #ifdef BOOST_PYTHON_SUPPORTS_PY_SIGNATURES , true #endif >(); } }; template struct tuple_mapping : to_tuple_mapping { tuple_mapping() { from_python_sequence< ContainerType, ConversionPolicy>(); } }; template struct tuple_mapping_fixed_size { tuple_mapping_fixed_size() { tuple_mapping< ContainerType, fixed_size_policy>(); } }; template struct tuple_mapping_fixed_capacity { tuple_mapping_fixed_capacity() { tuple_mapping< ContainerType, fixed_capacity_policy>(); } }; template struct tuple_mapping_variable_capacity { tuple_mapping_variable_capacity() { tuple_mapping< ContainerType, variable_capacity_policy>(); } }; template struct tuple_mapping_set { tuple_mapping_set() { tuple_mapping< ContainerType, set_policy>(); } }; }}} // namespace scitbx::boost_python::container_conversions #endif // SCITBX_BOOST_PYTHON_CONTAINER_CONVERSIONS_H core-wrapper-v1.005-prod-src/cctbx/LICENSE_2_0.txt0000644007671600274300000000457012231222101021462 0ustar vladimirrcsbdev*** License agreement *** cctbx Copyright (c) 2006, The Regents of the University of California, through Lawrence Berkeley National Laboratory (subject to receipt of any required approvals from the U.S. Dept. of Energy). All rights reserved. Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: (1) Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. (2) Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. (3) Neither the name of the University of California, Lawrence Berkeley National Laboratory, U.S. Dept. of Energy nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission. THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. You are under no obligation whatsoever to provide any bug fixes, patches, or upgrades to the features, functionality or performance of the source code ("Enhancements") to anyone; however, if you choose to make your Enhancements available either publicly, or directly to Lawrence Berkeley National Laboratory, without imposing a separate written license agreement for such Enhancements, then you hereby grant the following license: a non-exclusive, royalty-free perpetual license to install, use, modify, prepare derivative works, incorporate into other computer software, distribute, and sublicense such enhancements or derivative works thereof, in binary and source code form. core-wrapper-v1.005-prod-src/cctbx/Makefile0000644007671600274300000000024112231222101020626 0ustar vladimirrcsbdevall: install install: @cp scitbx/boost_python/container_conversions.h ../include clean_build: @rm -f ../include/container_conversions.h clean_test: @test core-wrapper-v1.005-prod-src/wrapper/0000755007671600274300000000000012231222117017555 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/wrapper/lib/0000755007671600274300000000000012231222117020323 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/wrapper/src/0000755007671600274300000000000012231222117020344 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/wrapper/src/TypeCodePyWrap.C0000644007671600274300000000106612231222102023324 0ustar vladimirrcsbdev#include "boost/python.hpp" #include "rcsb_types.h" namespace bp = boost::python; void InitTypeCodeWrapper() { bp::enum_< eTypeCode>("eTypeCode") .value("eTYPE_CODE_NONE", eTYPE_CODE_NONE) .value("eTYPE_CODE_INT", eTYPE_CODE_INT) .value("eTYPE_CODE_FLOAT", eTYPE_CODE_FLOAT) .value("eTYPE_CODE_STRING", eTYPE_CODE_STRING) .value("eTYPE_CODE_TEXT", eTYPE_CODE_TEXT) .value("eTYPE_CODE_DATETIME", eTYPE_CODE_DATETIME) .value("eTYPE_CODE_BIGINT", eTYPE_CODE_BIGINT) .export_values() ; } core-wrapper-v1.005-prod-src/wrapper/src/CharPyWrap.C0000644007671600274300000000117412231222102022465 0ustar vladimirrcsbdev#include "boost/python.hpp" #include "GenString.h" namespace bp = boost::python; void InitCharPyWrapper() { { //::Char typedef bp::class_< Char > Char_exposer_t; Char_exposer_t Char_exposer = Char_exposer_t( "Char" ); bp::scope Char_scope( Char_exposer ); bp::enum_< Char::eCompareType>("eCompareType") .value("eCASE_SENSITIVE", Char::eCASE_SENSITIVE) .value("eCASE_INSENSITIVE", Char::eCASE_INSENSITIVE) .value("eWS_INSENSITIVE", Char::eWS_INSENSITIVE) .value("eAS_INTEGER", Char::eAS_INTEGER) .export_values() ; } } core-wrapper-v1.005-prod-src/wrapper/src/DictObjFilePyWrap.C0000644007671600274300000002735612231222102023740 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "DictObjFile.h" namespace bp = boost::python; struct ObjContInfo_wrapper : ObjContInfo, bp::wrapper< ObjContInfo > { ObjContInfo_wrapper( ) : ObjContInfo( ) , bp::wrapper< ObjContInfo >(){ // null constructor } }; struct ObjCont_wrapper : ObjCont, bp::wrapper< ObjCont > { ObjCont_wrapper(::Serializer & ser, ::DicFile & dicFile, ::std::string const & blockName, ::std::string const & id, ::ObjContInfo const & objContInfo ) : ObjCont( boost::ref(ser), boost::ref(dicFile), blockName, id, boost::ref(objContInfo) ) , bp::wrapper< ObjCont >(){ // constructor } virtual void Build( ) { if( bp::override func_Build = this->get_override( "Build" ) ) func_Build( ); else this->ObjCont::Build( ); } void default_Build( ) { ObjCont::Build( ); } virtual void BuildItems( ::std::vector< std::vector< std::string > > & combo, unsigned int const configIndex ){ if( bp::override func_BuildItems = this->get_override( "BuildItems" ) ) func_BuildItems( boost::ref(combo), configIndex ); else this->ObjCont::BuildItems( boost::ref(combo), configIndex ); } void BuildItems( ::std::vector< std::vector< std::string > > & combo, unsigned int const configIndex, ::std::string const & value ){ ObjCont::BuildItems( boost::ref(combo), configIndex, value ); } virtual void Read( ::UInt32 which, unsigned int Index=0 ) { if( bp::override func_Read = this->get_override( "Read" ) ) func_Read( which, Index ); else this->ObjCont::Read( which, Index ); } void default_Read( ::UInt32 which, unsigned int Index=0 ) { ObjCont::Read( which, Index ); } virtual ::UInt32 Write( ) { if( bp::override func_Write = this->get_override( "Write" ) ) return func_Write( ); else return this->ObjCont::Write( ); } ::UInt32 default_Write( ) { return ObjCont::Write( ); } }; struct DictObjCont_wrapper : DictObjCont, bp::wrapper< DictObjCont > { DictObjCont_wrapper(::Serializer & ser, ::DicFile & dicFile, ::std::string const & blockName ) : DictObjCont( boost::ref(ser), boost::ref(dicFile), blockName ) , bp::wrapper< DictObjCont >(){ // constructor } virtual void Build( ) { if( bp::override func_Build = this->get_override( "Build" ) ) func_Build( ); else this->DictObjCont::Build( ); } void default_Build( ) { DictObjCont::Build( ); } virtual void Read( ::UInt32 which, unsigned int Index=0 ) { if( bp::override func_Read = this->get_override( "Read" ) ) func_Read( which, Index ); else this->DictObjCont::Read( which, Index ); } void default_Read( ::UInt32 which, unsigned int Index=0 ) { DictObjCont::Read( which, Index ); } virtual ::UInt32 Write( ) { if( bp::override func_Write = this->get_override( "Write" ) ) return func_Write( ); else return this->DictObjCont::Write( ); } ::UInt32 default_Write( ) { return DictObjCont::Write( ); } }; void InitDictObjFilePyWrapper() { #ifdef VLAD_DELETED { //::ObjContInfo typedef bp::class_< ObjContInfo_wrapper, boost::noncopyable > ObjContInfo_exposer_t; ObjContInfo_exposer_t ObjContInfo_exposer = ObjContInfo_exposer_t( "ObjContInfo", bp::no_init ); bp::scope ObjContInfo_scope( ObjContInfo_exposer ); bp::class_< ObjContInfo::Cat >( "Cat" ) .def_readwrite( "catName", &ObjContInfo::Cat::catName ) .def_readwrite( "col1", &ObjContInfo::Cat::col1 ) .def_readwrite( "inheritance", &ObjContInfo::Cat::inheritance ) .def_readwrite( "items", &ObjContInfo::Cat::items ) .def_readwrite( "nonDefaultValue", &ObjContInfo::Cat::nonDefaultValue ); bp::class_< ObjContInfo::Item >( "Item" ) .def_readwrite( "descr", &ObjContInfo::Item::descr ) .def_readwrite( "itemName", &ObjContInfo::Item::itemName ); ObjContInfo_exposer.def( bp::init< >() ); { //::ObjContInfo::AddCat typedef void ( ::ObjContInfo::*AddCat_function_type )( ::std::string const & ) ; ObjContInfo_exposer.def( "AddCat" , AddCat_function_type( &::ObjContInfo::AddCat ) , ( bp::arg("catName") ) ); } { //::ObjContInfo::AddCat typedef void ( ::ObjContInfo::*AddCat_function_type )( ::std::string const &,::std::string const &,bool const,bool const ) ; ObjContInfo_exposer.def( "AddCat" , AddCat_function_type( &::ObjContInfo::AddCat ) , ( bp::arg("catName"), bp::arg("col1"), bp::arg("nonDefaultValue")=(bool const)(false), bp::arg("inheritance")=(bool const)(false) ) ); } { //::ObjContInfo::AddItem typedef void ( ::ObjContInfo::*AddItem_function_type )( ::std::string const &,::std::string const & ) ; ObjContInfo_exposer.def( "AddItem" , AddItem_function_type( &::ObjContInfo::AddItem ) , ( bp::arg("descr"), bp::arg("itemName") ) ); } { //::ObjContInfo::GetItemIndex typedef unsigned int ( ::ObjContInfo::*GetItemIndex_function_type )( ::std::string const &,::std::string const & ) const; ObjContInfo_exposer.def( "GetItemIndex" , GetItemIndex_function_type( &::ObjContInfo::GetItemIndex ) , ( bp::arg("catName"), bp::arg("itemName") ) ); } { //::ObjContInfo::GetItemIndices typedef ::std::pair< unsigned int, unsigned int > ( ::ObjContInfo::*GetItemIndices_function_type )( ::std::string const &,::std::string const & ) const; ObjContInfo_exposer.def( "GetItemIndices" , GetItemIndices_function_type( &::ObjContInfo::GetItemIndices ) , ( bp::arg("catName"), bp::arg("itemName") ) ); } ObjContInfo_exposer.def_readwrite( "_catMap", &ObjContInfo::_catMap ); ObjContInfo_exposer.def_readwrite( "_cats", &ObjContInfo::_cats ); ObjContInfo_exposer.def_readwrite( "_objContInfoDescr", &ObjContInfo::_objContInfoDescr ); } #endif bp::class_< ObjCont_wrapper, boost::noncopyable >( "ObjCont", bp::init< Serializer &, DicFile &, std::string const &, std::string const &, ObjContInfo const & >(( bp::arg("ser"), bp::arg("dicFile"), bp::arg("blockName"), bp::arg("id"), bp::arg("objContInfo") )) ) .def( "Build" , (void ( ::ObjCont::* )( ) )(&::ObjCont::Build) , (void ( ObjCont_wrapper::* )( ) )(&ObjCont_wrapper::default_Build) ) .def( "BuildItems" , (void ( ObjCont_wrapper::* )( ::std::vector< std::vector< std::string > > &,unsigned int const ) )(&ObjCont_wrapper::BuildItems) , ( bp::arg("combo"), bp::arg("configIndex") ) ) .def( "BuildItems" , (void ( ObjCont_wrapper::* )( ::std::vector, std::allocator >, std::allocator, std::allocator > > >,std::allocator, std::allocator >, std::allocator, std::allocator > > > > > &,unsigned int const,::std::string const & ) )(&ObjCont_wrapper::BuildItems) , ( bp::arg("combo"), bp::arg("configIndex"), bp::arg("value") ) ) .def( "GetAttribute" , (::std::vector< std::string > const & ( ::ObjCont::* )( ::std::string const &,::std::string const & ) const)( &::ObjCont::GetAttribute ) , ( bp::arg("catName"), bp::arg("itemName") ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetName" , (::std::string const & ( ::ObjCont::* )( ) const)( &::ObjCont::GetName ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "Init" , (void ( ::ObjCont::* )( ) )( &::ObjCont::Init ) ) .def( "Print" , (void ( ::ObjCont::* )( ) const)( &::ObjCont::Print ) ) .def( "Read" , (void ( ::ObjCont::* )( ::UInt32,unsigned int ) )(&::ObjCont::Read) , (void ( ObjCont_wrapper::* )( ::UInt32,unsigned int ) )(&ObjCont_wrapper::default_Read) , ( bp::arg("which"), bp::arg("Index")=(unsigned int)(0) ) ) .def( "SetVerbose" , (void ( ::ObjCont::* )( bool ) )( &::ObjCont::SetVerbose ) , ( bp::arg("verbose") ) ) .def( "Write" , (::UInt32 ( ::ObjCont::* )( ) )(&::ObjCont::Write) , (::UInt32 ( ObjCont_wrapper::* )( ) )(&ObjCont_wrapper::default_Write) ); bp::class_< DictObjCont_wrapper, bp::bases< ObjCont >, boost::noncopyable >( "DictObjCont", bp::init< Serializer &, DicFile &, std::string const & >(( bp::arg("ser"), bp::arg("dicFile"), bp::arg("blockName") )) ) .def( "Build" , (void ( ::DictObjCont::* )( ) )(&::DictObjCont::Build) , (void ( DictObjCont_wrapper::* )( ) )(&DictObjCont_wrapper::default_Build) ) .def( "Print" , (void ( ::DictObjCont::* )( ) )( &::DictObjCont::Print ) ) .def( "Read" , (void ( ::DictObjCont::* )( ::UInt32,unsigned int ) )(&::DictObjCont::Read) , (void ( DictObjCont_wrapper::* )( ::UInt32,unsigned int ) )(&DictObjCont_wrapper::default_Read) , ( bp::arg("which"), bp::arg("Index")=(unsigned int)(0) ) ) .def( "Write" , (::UInt32 ( ::DictObjCont::* )( ) )(&::DictObjCont::Write) , (::UInt32 ( DictObjCont_wrapper::* )( ) )(&DictObjCont_wrapper::default_Write) ); bp::class_< DictObjFile, boost::noncopyable >( "DictObjFile", bp::init< std::string const &, bp::optional< eFileMode, bool, std::string const & > >(( bp::arg("persStorFileName"), bp::arg("fileMode")=::READ_MODE, bp::arg("verbose")=(bool const)(false), bp::arg("dictSdbFileName")=std::basic_string, std::allocator >() )) ) .def( "Build" , (void ( ::DictObjFile::* )( ) )( &::DictObjFile::Build ) ) .def( "GetDictObjCont" , (::DictObjCont & ( ::DictObjFile::* )( ::std::string const & ) )( &::DictObjFile::GetDictObjCont ) , ( bp::arg("dictName") ) , bp::return_internal_reference<>() ) #ifdef VLAD_LATER .def( "GetDictionaryNames" , (void ( ::DictObjFile::* )( ::std::vector< std::string > & ) )( &::DictObjFile::GetDictionaryNames ) , ( bp::arg("dictNames") ) ) #endif .def( "GetNumDictionaries" , (unsigned int ( ::DictObjFile::* )( ) )( &::DictObjFile::GetNumDictionaries ) ) .def( "Print" , (void ( ::DictObjFile::* )( ) )( &::DictObjFile::Print ) ) .def( "Read" , (void ( ::DictObjFile::* )( ) )( &::DictObjFile::Read ) ) .def( "Write" , (void ( ::DictObjFile::* )( ) )( &::DictObjFile::Write ) ); } core-wrapper-v1.005-prod-src/wrapper/src/PdbMlFilePyWrap.C0000644007671600274300000000113712231222102023405 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "DataInfo.h" #include "PdbMlFileUtil.h" namespace bp = boost::python; void InitPdbMlFilePyWrapper() { { //::ParsePdbMl typedef ::CifFile * ( *ParsePdbMl_function_type )( ::std::string const &,::DataInfo &,bool const ); bp::def( "ParsePdbMl" , ParsePdbMl_function_type( &::ParsePdbMl ) , ( bp::arg("fileName"), bp::arg("dataInfo"), bp::arg("verbose")=(bool const)(false) ) , bp::return_value_policy() ); } } core-wrapper-v1.005-prod-src/wrapper/src/DicFilePyWrap.C0000644007671600274300000003373212231222102023114 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "DicFile.h" #include "CifFileUtil.h" namespace bp = boost::python; #ifdef VLAD_DELETED struct CifFile_wrapper : CifFile, bp::wrapper< CifFile > { CifFile_wrapper(::eFileMode const fileMode, ::std::string const & fileName, bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : CifFile( fileMode, fileName, verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< CifFile >(){ // constructor } CifFile_wrapper(bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : CifFile( verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< CifFile >(){ // constructor } CifFile_wrapper(CifFile const & arg ) : CifFile( arg ) , bp::wrapper< CifFile >(){ // copy constructor } #ifdef VLAD_DELETED void Write( ::std::ostream & cifo, ::std::vector< std::string > const & catOrder, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(catOrder), writeEmptyTables ); } void Write( ::std::ostream & cifo, ::std::vector< unsigned int > & tables, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(tables), writeEmptyTables ); } int _IsQuotableText( ::std::string const & itemValue ){ return CifFile::_IsQuotableText( itemValue ); } void _PrintHeaderedItems( ::std::ostream & cifo, ::std::vector< std::string > const & colNames, ::std::vector< unsigned int > const & colWidths, ::std::vector< CifFile::eIdentType > const colPrintType ){ CifFile::_PrintHeaderedItems( boost::ref(cifo), boost::ref(colNames), boost::ref(colWidths), colPrintType ); } void _PrintItemIdent( ::std::ostream & cifo, unsigned int & linePos ){ CifFile::_PrintItemIdent( boost::ref(cifo), linePos ); } void _PrintItemName( ::std::ostream & cifo, ::std::string const & category, ::std::string const & itemName, unsigned int & linePos ){ CifFile::_PrintItemName( boost::ref(cifo), category, itemName, linePos ); } void _PrintPostItemSeparator( ::std::ostream & cifo, unsigned int & linePos, bool const ident=false, unsigned int const numSpaces=1 ){ CifFile::_PrintPostItemSeparator( boost::ref(cifo), linePos, ident, numSpaces ); } #endif }; void InitCifFilePyWrapper() { { //::CifFile typedef bp::class_< CifFile_wrapper, bp::bases > CifFile_exposer_t; CifFile_exposer_t CifFile_exposer = CifFile_exposer_t( "CifFile", bp::init< eFileMode, std::string const &, bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("fileMode"), bp::arg("fileName"), bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ); bp::scope CifFile_scope( CifFile_exposer ); bp::enum_< CifFile::eQuoting>("eQuoting") .value("eSINGLE", CifFile::eSINGLE) .value("eDOUBLE", CifFile::eDOUBLE) .export_values() ; CifFile_exposer.def( bp::init< bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ); { //::CifFile::Write typedef void ( ::CifFile::*Write_function_type )( ::std::string const &,bool const,bool const ) ; CifFile_exposer.def( "Write" , Write_function_type( &::CifFile::Write ) , ( bp::arg("cifFileName"), bp::arg("sortTables")=(bool const)(false), bp::arg("writeEmptyTables")=(bool const)(false) ) ); } } // CifFile accessors { //::ParseCif typedef ::CifFile * ( *ParseCif_function_type )( ::std::string const &,bool const ); bp::def( "ParseCif" , ParseCif_function_type( &::ParseCif ) , ( bp::arg("fileName"), bp::arg("verbose")=(bool const)(false) ) , bp::return_value_policy() ); } } #endif // DELETED struct DicFile_wrapper : DicFile, bp::wrapper< DicFile > { DicFile_wrapper(DicFile const & arg ) : DicFile( arg ) , bp::wrapper< DicFile >(){ // copy constructor } DicFile_wrapper(::eFileMode const fileMode, ::std::string const & objFileName, bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : DicFile( fileMode, objFileName, verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< DicFile >(){ // constructor } DicFile_wrapper(bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : DicFile( verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< DicFile >(){ // constructor } int WriteFormatted( ::std::ostream & cifo, ::ISTable * formatP ){ return DicFile::WriteFormatted( boost::ref(cifo), boost::python::ptr(formatP) ); } int WriteFormatted( ::std::ostream & cifo, ::TableFile * ddl, ::ISTable * formatP ){ return DicFile::WriteFormatted( boost::ref(cifo), boost::python::ptr(ddl), boost::python::ptr(formatP) ); } void WriteItemAliases( ::std::ostream & cifo ){ DicFile::WriteItemAliases( boost::ref(cifo) ); } void Write( ::std::ostream & cifo, ::std::vector< std::string > const & catOrder, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(catOrder), writeEmptyTables ); } void Write( ::std::ostream & cifo, ::std::vector< unsigned int > & tables, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(tables), writeEmptyTables ); } int _IsQuotableText( ::std::string const & itemValue ){ return CifFile::_IsQuotableText( itemValue ); } void _PrintHeaderedItems( ::std::ostream & cifo, ::std::vector< std::string > const & colNames, ::std::vector< unsigned int > const & colWidths, ::std::vector< CifFile::eIdentType > const colPrintType ){ CifFile::_PrintHeaderedItems( boost::ref(cifo), boost::ref(colNames), boost::ref(colWidths), colPrintType ); } void _PrintItemIdent( ::std::ostream & cifo, unsigned int & linePos ){ CifFile::_PrintItemIdent( boost::ref(cifo), linePos ); } void _PrintItemName( ::std::ostream & cifo, ::std::string const & category, ::std::string const & itemName, unsigned int & linePos ){ CifFile::_PrintItemName( boost::ref(cifo), category, itemName, linePos ); } void _PrintPostItemSeparator( ::std::ostream & cifo, unsigned int & linePos, bool const ident=false, unsigned int const numSpaces=1 ){ CifFile::_PrintPostItemSeparator( boost::ref(cifo), linePos, ident, numSpaces ); } }; void InitDicFilePyWrapper() { bp::class_< DicFile_wrapper, bp::bases< CifFile > >( "DicFile", bp::init< eFileMode, std::string const &, bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("fileMode"), bp::arg("objFileName"), bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ) .def( bp::init< bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ) #ifdef VLAD_DEL .def( "Compress" , (void ( ::DicFile::* )( ::CifFile * ) )( &::DicFile::Compress ) , ( bp::arg("ddl") ) ) .def( "GetFormatTable" , (::ISTable * ( ::DicFile::* )( ) )( &::DicFile::GetFormatTable ) /* undefined call policies */ ) .def( "GetRefFile" , (::CifFile * ( ::DicFile::* )( ) )( &::DicFile::GetRefFile ) /* undefined call policies */ ) .def( "WriteFormatted" , (int ( ::DicFile::* )( ::std::string const &,::ISTable * ) )( &::DicFile::WriteFormatted ) , ( bp::arg("cifFileName"), bp::arg("formatP")=0l ) ) .def( "WriteFormatted" , (int ( ::DicFile::* )( ::std::string const &,::TableFile *,::ISTable * ) )( &::DicFile::WriteFormatted ) , ( bp::arg("cifFileName"), bp::arg("ddl"), bp::arg("formatP")=0l ) ) .def( "WriteFormatted" , (int ( DicFile_wrapper::* )( ::std::ostream &,::ISTable * ) )(&DicFile_wrapper::WriteFormatted) , ( bp::arg("cifo"), bp::arg("formatP") ) ) .def( "WriteFormatted" , (int ( DicFile_wrapper::* )( ::std::ostream &,::TableFile *,::ISTable * ) )(&DicFile_wrapper::WriteFormatted) , ( bp::arg("cifo"), bp::arg("ddl"), bp::arg("formatP") ) ) .def( "WriteItemAliases" , (void ( ::DicFile::* )( ::std::string const & ) )( &::DicFile::WriteItemAliases ) , ( bp::arg("fileName") ) ) .def( "WriteItemAliases" , (void ( DicFile_wrapper::* )( ::std::ostream & ) )(&DicFile_wrapper::WriteItemAliases) , ( bp::arg("cifo") ) ) .def( "Write" , (void ( ::CifFile::* )( ::std::string const &,bool const,bool const ) )( &::CifFile::Write ) , ( bp::arg("cifFileName"), bp::arg("sortTables")=(bool const)(false), bp::arg("writeEmptyTables")=(bool const)(false) ) ) .def( "Write" , (void ( ::CifFile::* )( ::std::string const &,::std::vector< std::string > const &,bool const ) )( &::CifFile::Write ) , ( bp::arg("cifFileName"), bp::arg("tableOrder"), bp::arg("writeEmptyTables")=(bool const)(false) ) ) .def( "Write" , (void ( ::CifFile::* )( ::std::ostream &,bool const,bool const ) )( &::CifFile::Write ) , ( bp::arg("outStream"), bp::arg("sortTables")=(bool const)(false), bp::arg("writeEmptyTables")=(bool const)(false) ) ) .def( "Write" , (void ( DicFile_wrapper::* )( ::std::ostream &,::std::vector > const &,bool const ) )(&DicFile_wrapper::Write) , ( bp::arg("cifo"), bp::arg("catOrder"), bp::arg("writeEmptyTables")=(bool const)(false) ) ) .def( "Write" , (void ( DicFile_wrapper::* )( ::std::ostream &,::std::vector > &,bool const ) )(&DicFile_wrapper::Write) , ( bp::arg("cifo"), bp::arg("tables"), bp::arg("writeEmptyTables")=(bool const)(false) ) ) .def( "_IsQuotableText" , (int ( DicFile_wrapper::* )( ::std::string const & ) )(&DicFile_wrapper::_IsQuotableText) , ( bp::arg("itemValue") ) ) .def( "_PrintHeaderedItems" , (void ( DicFile_wrapper::* )( ::std::ostream &,::std::vector > const &,::std::vector > const &,::std::vector > const ) )(&DicFile_wrapper::_PrintHeaderedItems) , ( bp::arg("cifo"), bp::arg("colNames"), bp::arg("colWidths"), bp::arg("colPrintType") ) ) .def( "_PrintItemIdent" , (void ( DicFile_wrapper::* )( ::std::ostream &,unsigned int & ) )(&DicFile_wrapper::_PrintItemIdent) , ( bp::arg("cifo"), bp::arg("linePos") ) ) .def( "_PrintItemName" , (void ( DicFile_wrapper::* )( ::std::ostream &,::std::string const &,::std::string const &,unsigned int & ) )(&DicFile_wrapper::_PrintItemName) , ( bp::arg("cifo"), bp::arg("category"), bp::arg("itemName"), bp::arg("linePos") ) ) .def( "_PrintPostItemSeparator" , (void ( DicFile_wrapper::* )( ::std::ostream &,unsigned int &,bool const,unsigned int const ) )(&DicFile_wrapper::_PrintPostItemSeparator) , ( bp::arg("cifo"), bp::arg("linePos"), bp::arg("ident")=(bool const)(false), bp::arg("numSpaces")=(unsigned int const)(1) ) ) #endif ; { //::GetDictFile typedef ::DicFile * ( *GetDictFile_function_type )( ::DicFile *,::std::string const &,::std::string const &,bool const,::eFileMode const ); bp::def( "GetDictFile" , GetDictFile_function_type( &::GetDictFile ) , ( bp::arg("ddlFileP"), bp::arg("dictFileName"), bp::arg("dictSdbFileName")=std::basic_string, std::allocator >(), bp::arg("verbose")=(bool const)(false), bp::arg("fileMode")=::READ_MODE ) , bp::return_value_policy() ); } { //::CheckDict typedef void ( *CheckDict_function_type )( ::DicFile *,::DicFile *,::std::string const &,bool const ); bp::def( "CheckDict" , CheckDict_function_type( &::CheckDict ) , ( bp::arg("dictFileP"), bp::arg("ddlFileP"), bp::arg("dictFileName"), bp::arg("extraChecks")=(bool const)(false) ) ); } } core-wrapper-v1.005-prod-src/wrapper/src/CifFilePyWrap.C0000644007671600274300000003132112231222102023106 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "CifFile.h" #include "CifFileUtil.h" namespace bp = boost::python; #ifndef VLAD_PYTHON_GLUE string Py_CifFile__GetAttributeValue(CifFile& cifFile, const std::string& blockName, const std::string& catName, const std::string& attribName) { string attribValue; cifFile.GetAttributeValue(attribValue, blockName, catName, attribName); return (attribValue); } string Py_CifFile__GetAttributeValueIf(CifFile& cifFile, const std::string& blockName, const std::string& catName, const std::string& attribName, const std::string& condAttribName, const std::string& condAttribValue) { string attribValue; cifFile.GetAttributeValueIf(attribValue, blockName, catName, attribName, condAttribName, condAttribValue); return (attribValue); } vector Py_CifFile__GetAttributeValues(CifFile& cifFile, const std::string& blockName, const std::string& catName, const std::string& attribName) { vector attribValues; cifFile.GetAttributeValues(attribValues, blockName, catName, attribName); return (attribValues); } vector Py_CifFile__GetAttributeValuesIf(CifFile& cifFile, const std::string& blockName, const std::string& catName, const std::string& attribName, const std::string& condAttribName, const std::string& condAttribValue) { vector attribValues; cifFile.GetAttributeValuesIf(attribValues, blockName, catName, attribName, condAttribName, condAttribValue); return (attribValues); } #endif struct CifFile_wrapper : CifFile, bp::wrapper< CifFile > { CifFile_wrapper(::eFileMode const fileMode, ::std::string const & fileName, bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : CifFile( fileMode, fileName, verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< CifFile >(){ // constructor } CifFile_wrapper(bool const verbose=false, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE, unsigned int const maxLineLength=CifFile::STD_CIF_LINE_LENGTH, ::std::string const & nullValue=CifString::UnknownValue ) : CifFile( verbose, caseSense, maxLineLength, nullValue ) , bp::wrapper< CifFile >(){ // constructor } CifFile_wrapper(CifFile const & arg ) : CifFile( arg ) , bp::wrapper< CifFile >(){ // copy constructor } #ifdef VLAD_DELETED void Write( ::std::ostream & cifo, ::std::vector< std::string > const & catOrder, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(catOrder), writeEmptyTables ); } void Write( ::std::ostream & cifo, ::std::vector< unsigned int > & tables, bool const writeEmptyTables=false ){ CifFile::Write( boost::ref(cifo), boost::ref(tables), writeEmptyTables ); } int _IsQuotableText( ::std::string const & itemValue ){ return CifFile::_IsQuotableText( itemValue ); } void _PrintHeaderedItems( ::std::ostream & cifo, ::std::vector< std::string > const & colNames, ::std::vector< unsigned int > const & colWidths, ::std::vector< CifFile::eIdentType > const colPrintType ){ CifFile::_PrintHeaderedItems( boost::ref(cifo), boost::ref(colNames), boost::ref(colWidths), colPrintType ); } void _PrintItemIdent( ::std::ostream & cifo, unsigned int & linePos ){ CifFile::_PrintItemIdent( boost::ref(cifo), linePos ); } void _PrintItemName( ::std::ostream & cifo, ::std::string const & category, ::std::string const & itemName, unsigned int & linePos ){ CifFile::_PrintItemName( boost::ref(cifo), category, itemName, linePos ); } void _PrintPostItemSeparator( ::std::ostream & cifo, unsigned int & linePos, bool const ident=false, unsigned int const numSpaces=1 ){ CifFile::_PrintPostItemSeparator( boost::ref(cifo), linePos, ident, numSpaces ); } #endif }; void InitCifFilePyWrapper() { { //::CifFile typedef bp::class_< CifFile_wrapper, bp::bases > CifFile_exposer_t; CifFile_exposer_t CifFile_exposer = CifFile_exposer_t( "CifFile", bp::init< eFileMode, std::string const &, bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("fileMode"), bp::arg("fileName"), bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ); bp::scope CifFile_scope( CifFile_exposer ); bp::enum_< CifFile::eQuoting>("eQuoting") .value("eSINGLE", CifFile::eSINGLE) .value("eDOUBLE", CifFile::eDOUBLE) .export_values() ; CifFile_exposer.def( bp::init< bp::optional< bool, Char::eCompareType, unsigned int, std::string const & > >(( bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue )) ); { //::CifFile::Write typedef void ( ::CifFile::*Write_function_type )( ::std::string const &,bool const,bool const ) ; CifFile_exposer.def( "Write" , Write_function_type( &::CifFile::Write ) , ( bp::arg("cifFileName"), bp::arg("sortTables")=(bool const)(false), bp::arg("writeEmptyTables")=(bool const)(false) ) ); } { //::CifFile::GetSrcFileName typedef ::std::string const & ( ::CifFile::*GetSrcFileName_function_type )( ) ; CifFile_exposer.def( "GetSrcFileName" , GetSrcFileName_function_type( &::CifFile::GetSrcFileName ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifFile::GetParsingDiags typedef ::std::string const & ( ::CifFile::*GetParsingDiags_function_type )( ) ; CifFile_exposer.def( "GetParsingDiags" , GetParsingDiags_function_type( &::CifFile::GetParsingDiags ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifFile::GetAttributeValue typedef void ( ::CifFile::*GetAttributeValue_function_type )( ::std::string &,::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "GetAttributeValue" , &::Py_CifFile__GetAttributeValue #ifdef VLAD_DEL , GetAttributeValue_function_type( &::CifFile::GetAttributeValue ) , ( bp::arg("attribVal"), bp::arg("blockId"), bp::arg("category"), bp::arg("attribute") ) #endif ); } { //::CifFile::GetAttributeValueIf typedef void ( ::CifFile::*GetAttributeValueIf_function_type )( ::std::string &,::std::string const &,::std::string const &,::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "GetAttributeValueIf" , &::Py_CifFile__GetAttributeValueIf #ifdef VLAD_DEL , GetAttributeValueIf_function_type( &::CifFile::GetAttributeValueIf ) , ( bp::arg("attribVal"), bp::arg("blockId"), bp::arg("category"), bp::arg("attributeA"), bp::arg("attributeB"), bp::arg("valB") ) #endif ); } { //::CifFile::GetAttributeValues typedef void ( ::CifFile::*GetAttributeValues_function_type )( ::std::vector< std::string > &,::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "GetAttributeValues" , &::Py_CifFile__GetAttributeValues #ifdef VLAD_DEL , GetAttributeValues_function_type( &::CifFile::GetAttributeValues ) , ( bp::arg("strings"), bp::arg("blockId"), bp::arg("category"), bp::arg("attribute") ) #endif ); } { //::CifFile::GetAttributeValuesIf typedef void ( ::CifFile::*GetAttributeValuesIf_function_type )( ::std::vector< std::string > &,::std::string const &,::std::string const &,::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "GetAttributeValuesIf" , &::Py_CifFile__GetAttributeValuesIf #ifdef VLAD_DEL , GetAttributeValuesIf_function_type( &::CifFile::GetAttributeValuesIf ) , ( bp::arg("strings"), bp::arg("blockId"), bp::arg("category"), bp::arg("attributeA"), bp::arg("attributeB"), bp::arg("valB") ) #endif ); } { //::CifFile::IsAttributeValueDefined typedef bool ( ::CifFile::*IsAttributeValueDefined_function_type )( ::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "IsAttributeValueDefined" , IsAttributeValueDefined_function_type( &::CifFile::IsAttributeValueDefined ) , ( bp::arg("blockId"), bp::arg("category"), bp::arg("attribute") ) ); } { //::CifFile::SetAttributeValue typedef void ( ::CifFile::*SetAttributeValue_function_type )( ::std::string const &,::std::string const &,::std::string const &,::std::string const &,bool const ) ; CifFile_exposer.def( "SetAttributeValue" , SetAttributeValue_function_type( &::CifFile::SetAttributeValue ) , ( bp::arg("blockId"), bp::arg("category"), bp::arg("attribute"), bp::arg("value"), bp::arg("create")=(bool const)(false) ) ); } { //::CifFile::SetAttributeValueIf typedef void ( ::CifFile::*SetAttributeValueIf_function_type )( ::std::string const &,::std::string const &,::std::string const &,::std::string const &,::std::string const &,::std::string const &,bool const ) ; CifFile_exposer.def( "SetAttributeValueIf" , SetAttributeValueIf_function_type( &::CifFile::SetAttributeValueIf ) , ( bp::arg("blockId"), bp::arg("category"), bp::arg("attributeA"), bp::arg("valA"), bp::arg("attributeB"), bp::arg("valB"), bp::arg("create")=(bool const)(false) ) ); } { //::CifFile::SetAttributeValueIfNull typedef void ( ::CifFile::*SetAttributeValueIfNull_function_type )( ::std::string const &,::std::string const &,::std::string const &,::std::string const & ) ; CifFile_exposer.def( "SetAttributeValueIfNull" , SetAttributeValueIfNull_function_type( &::CifFile::SetAttributeValueIfNull ) , ( bp::arg("blockId"), bp::arg("category"), bp::arg("attribute"), bp::arg("value") ) ); } { //::CifFile::SetAttributeValues typedef void ( ::CifFile::*SetAttributeValues_function_type )( ::std::string const &,::std::string const &,::std::string const &,::std::vector< std::string > const & ) ; CifFile_exposer.def( "SetAttributeValues" , SetAttributeValues_function_type( &::CifFile::SetAttributeValues ) , ( bp::arg("blockId"), bp::arg("category"), bp::arg("attribute"), bp::arg("values") ) ); } } // CifFile accessors { //::ParseCif typedef ::CifFile * ( *ParseCif_function_type )( ::std::string const &,bool const,::Char::eCompareType const,unsigned int const,::std::string const &,::std::string const & ); bp::def( "ParseCif" , ParseCif_function_type( &::ParseCif ) , ( bp::arg("fileName"), bp::arg("verbose")=(bool const)(false), bp::arg("caseSense")=::Char::eCASE_SENSITIVE, bp::arg("maxLineLength")=(unsigned int const)(CifFile::STD_CIF_LINE_LENGTH), bp::arg("nullValue")=CifString::UnknownValue, bp::arg("parseLogFileName")=std::basic_string, std::allocator >() ) , bp::return_value_policy() ); } { //::CheckCif typedef void ( *CheckCif_function_type )( ::CifFile *,::DicFile *,::std::string const &,bool const ); bp::def( "CheckCif" , CheckCif_function_type( &::CheckCif ) , ( bp::arg("cifFileP"), bp::arg("dictFileP"), bp::arg("cifFileName"), bp::arg("extraCifChecks")=(bool const)(false) ) ); } } core-wrapper-v1.005-prod-src/wrapper/src/StlPyWrap.C0000644007671600274300000001041212231222102022345 0ustar vladimirrcsbdev#ifdef VLAD_DEEEEEEEEEEEEEEEEEL #include "boost/python.hpp" #ifndef VLAD_DEL_PY #include "boost/python/suite/indexing/vector_indexing_suite.hpp" #include "boost/python/to_python_converter.hpp" #include "scitbx/boost_python/container_conversions.h" #include "scitbx/stl/vector_wrapper.h" #endif #include "ISTable.h" #include "CifFile.h" #include "CifFileUtil.h" #ifndef VLAD_DEL_PY namespace bp = boost::python; #endif using namespace boost::python; using namespace scitbx::boost_python; using std::string; using std::vector; #ifdef VLAD_FIGURE_OUT bp::container_conversions::from_python_sequence, bp::container_conversions::variable_capacity_policy>(); #endif #endif // VLAD_DEEEEEEEEEEEEEEEEEEEEL #include "boost/python.hpp" #include #include #ifdef VLAD_INDEX_SUITE #include "boost/python/suite/indexing/vector_indexing_suite.hpp" #endif #include "container_conversions.h" using std::string; using std::vector; namespace sb = scitbx::boost_python; namespace bp = boost::python; void InitStlPyWrapper() { { // ::std::vector // Container conversion approach sb::container_conversions::from_python_sequence, sb::container_conversions::variable_capacity_policy>(); bp::to_python_converter, sb::container_conversions::to_tuple > > (); } { // ::std::vector // Container conversion approach sb::container_conversions::from_python_sequence, sb::container_conversions::variable_capacity_policy>(); bp::to_python_converter, sb::container_conversions::to_tuple > > (); #ifdef VLAD_DELETED // Vector wrapper approach using namespace scitbx::stl::boost_python; vector_wrapper::wrap("vec_str"); #endif #ifdef VLAD_DELETED // Container export to Python typedef bp::class_< std::vector< std::string > > vector_less__std_scope_string__greater__exposer_t; vector_less__std_scope_string__greater__exposer_t vector_less__std_scope_string__greater__exposer = vector_less__std_scope_string__greater__exposer_t( "vector_less__std_scope_string__greater_" ); bp::scope vector_less__std_scope_string__greater__scope( vector_less__std_scope_string__greater__exposer ); vector_less__std_scope_string__greater__exposer.def( bp::vector_indexing_suite< ::std::vector< std::string >, true >() ); #endif } #ifdef VLAD_INDEX_SUITE { // ::std::vector // Container export to Python typedef bp::class_< std::vector< unsigned int > > vector_less__unsigned_int__greater__exposer_t; vector_less__unsigned_int__greater__exposer_t vector_less__unsigned_int__greater__exposer = vector_less__unsigned_int__greater__exposer_t( "vector_less__unsigned_int__greater_" ); bp::scope vector_less__unsigned_int__greater__scope( vector_less__unsigned_int__greater__exposer ); vector_less__unsigned_int__greater__exposer.def( bp::vector_indexing_suite< ::std::vector< unsigned int >, true >() ); } #endif #ifdef VLAD_INDEX_SUITE { //scope begin typedef bp::class_< std::vector< std::pair > > vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t; vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer = vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t("vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater_"); bp::scope vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__scope( vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer ); //WARNING: the next line of code will not compile, because "::std::pair" does not have operator== ! vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer.def( bp::vector_indexing_suite< ::std::vector< std::pair > >() ); } //scope end #endif } core-wrapper-v1.005-prod-src/wrapper/src/ISTablePyWrap.C0000644007671600274300000003205012231222102023070 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "ISTable.h" namespace bp = boost::python; #ifndef VLAD_PYTHON_GLUE vector Py_ISTable__Search(ISTable& isTable, const std::vector& targets, const std::vector& colNames, const unsigned int fromRowIndex, const ITTable::eSearchDir searchDir, const ITTable::eSearchType searchType, const std::string& indexName) { vector rowsIndices; isTable.Search(rowsIndices, targets, colNames, fromRowIndex, searchDir, searchType, indexName); return(rowsIndices); } vector Py_ISTable__GetColumn(ISTable& isTable, const std::string& colName) { vector col; isTable.GetColumn(col, colName); return (col); } #endif // VLAD_PYTHON_GLUE void InitISTablePyWrapper() { { //::ITTable typedef bp::class_< ITTable > ITTable_exposer_t; ITTable_exposer_t ITTable_exposer = ITTable_exposer_t( "ITTable", bp::init< >() ); bp::scope ITTable_scope( ITTable_exposer ); bp::enum_< ITTable::eOrientation>("eOrientation") .value("eCOLUMN_WISE", ITTable::eCOLUMN_WISE) .value("eROW_WISE", ITTable::eROW_WISE) .export_values() ; bp::enum_< ITTable::eSearchDir>("eSearchDir") .value("eFORWARD", ITTable::eFORWARD) .value("eBACKWARD", ITTable::eBACKWARD) .export_values() ; bp::enum_< ITTable::eSearchType>("eSearchType") .value("eEQUAL", ITTable::eEQUAL) .value("eLESS_THAN", ITTable::eLESS_THAN) .value("eLESS_THAN_OR_EQUAL", ITTable::eLESS_THAN_OR_EQUAL) .value("eGREATER_THAN", ITTable::eGREATER_THAN) .value("eGREATER_THAN_OR_EQUAL", ITTable::eGREATER_THAN_OR_EQUAL) .export_values() ; ITTable_exposer.def( bp::init< ITTable::eOrientation >(( bp::arg("orient") )) ); bp::implicitly_convertible< ITTable::eOrientation, ITTable >(); ITTable_exposer.def( bp::init< ITTable const & >(( bp::arg("inTable") )) ); } { //::ISTable typedef bp::class_< ISTable > ISTable_exposer_t; ISTable_exposer_t ISTable_exposer = ISTable_exposer_t( "ISTable", bp::init< bp::optional< Char::eCompareType > >(( bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); bp::scope ISTable_scope( ISTable_exposer ); bp::enum_< ISTable::eTableDiff>("eTableDiff") .value("eNONE", ISTable::eNONE) .value("eCASE_SENSE", ISTable::eCASE_SENSE) .value("eMORE_COLS", ISTable::eMORE_COLS) .value("eLESS_COLS", ISTable::eLESS_COLS) .value("eCOL_NAMES", ISTable::eCOL_NAMES) .value("eMORE_ROWS", ISTable::eMORE_ROWS) .value("eLESS_ROWS", ISTable::eLESS_ROWS) .value("eCELLS", ISTable::eCELLS) .value("eMISSING", ISTable::eMISSING) .value("eEXTRA", ISTable::eEXTRA) .export_values() ; bp::implicitly_convertible< Char::eCompareType const, ISTable >(); ISTable_exposer.def( bp::init< ITTable::eOrientation, bp::optional< Char::eCompareType > >(( bp::arg("orient"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< std::string const &, bp::optional< Char::eCompareType > >(( bp::arg("name"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< std::string const &, ITTable::eOrientation, bp::optional< Char::eCompareType > >(( bp::arg("name"), bp::arg("orient"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< ISTable const & >(( bp::arg("inTable") )) ); { //::ISTable::GetName typedef ::std::string const & ( ::ISTable::*GetName_function_type )( ) const; ISTable_exposer.def( "GetName" , GetName_function_type( &::ISTable::GetName ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::SetName typedef void ( ::ISTable::*SetName_function_type )( ::std::string const & ) ; ISTable_exposer.def( "SetName" , SetName_function_type( &::ISTable::SetName ) , ( bp::arg("name") ) ); } { //::ISTable::GetColCaseSense typedef ::Char::eCompareType ( ::ISTable::*GetColCaseSense_function_type )( ) const; ISTable_exposer.def( "GetColCaseSense" , GetColCaseSense_function_type( &::ISTable::GetColCaseSense ) ); } { //::ISTable::GetColumnNames typedef ::std::vector< std::string > const & ( ::ISTable::*GetColumnNames_function_type )( ) const; ISTable_exposer.def( "GetColumnNames" , GetColumnNames_function_type( &::ISTable::GetColumnNames ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::IsColumnPresent typedef bool ( ::ISTable::*IsColumnPresent_function_type )( ::std:: string const & ) ; ISTable_exposer.def( "IsColumnPresent" , IsColumnPresent_function_type( &::ISTable::IsColumnPresent ) , ( bp::arg("colName") ) ); } { //::ISTable::AddColumn typedef void ( ::ISTable::*AddColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ISTable_exposer.def( "AddColumn" , AddColumn_function_type( &::ISTable::AddColumn ) , ( bp::arg("colName"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >)( std::allocator, std::allocator > >())))) ) ); } { //::ISTable::AddRow typedef unsigned int ( ::ISTable::*AddRow_function_type )( ::std::vector< std::string > const & ) ; ISTable_exposer.def( "AddRow" , AddRow_function_type( &::ISTable::AddRow ) , ( bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >)( std::allocator, std::allocator > >())))) ) ); } { //::ISTable::FillRow typedef void ( ::ISTable::*FillRow_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ISTable_exposer.def( "FillRow" , FillRow_function_type( &::ISTable::FillRow ) , ( bp::arg("rowIndex"), bp::arg("row") ) ); } { //::ISTable::UpdateCell typedef void ( ::ISTable::*UpdateCell_function_type )( unsigned int const,::std::string const &,::std::string const & ) ; ISTable_exposer.def( "UpdateCell" , UpdateCell_function_type( &::ISTable::UpdateCell ) , ( bp::arg("rowIndex"), bp::arg("colName"), bp::arg("value") ) ); } { //::ISTable::operator() typedef ::std::string const & ( ::ISTable::*__call___function_type )( unsigned int const,::std::string const & ) const; ISTable_exposer.def( "__call__" , __call___function_type( &::ISTable::operator() ) , ( bp::arg("rowIndex"), bp::arg("colName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::FindFirst typedef unsigned int ( ::ISTable::*FindFirst_function_type )( ::std::vector< std::string > const &,::std::vector< std::string > const &,::std::string const & ) ; ISTable_exposer.def( "FindFirst" , FindFirst_function_type( &::ISTable::FindFirst ) , ( bp::arg("targets"), bp::arg("colNames"), bp::arg("indexName")=std::basic_string, std::allocator >() ) ); } { //::ISTable::Search typedef void ( ::ISTable::*Search_function_type )( ::std::vector< unsigned int > &,::std::vector< std::string > const &,::std::vector< std::string > const &,unsigned int const,::ITTable::eSearchDir const,::ITTable::eSearchType const,::std::string const & ) ; ISTable_exposer.def( "Search" , &::Py_ISTable__Search , ( bp::arg("targets"), bp::arg("colNames"), bp::arg("fromRowIndex")=(unsigned int const)(0), bp::arg("searchDir")=ITTable::eFORWARD, bp::arg("searchType")=ITTable::eEQUAL, bp::arg("indexName")=std::basic_string, std::allocator >()) ); } { //::ISTable::GetNumRows typedef unsigned int ( ::ISTable::*GetNumRows_function_type )( ) const; ISTable_exposer.def( "GetNumRows" , GetNumRows_function_type( &::ISTable::GetNumRows ) ); } { //::ISTable::GetRow typedef void ( ::ISTable::*GetRow_function_type )( ::std::vector< std::string > &,unsigned int const,::std::string const &,::std::string const & ) ; ISTable_exposer.def( "GetRow" , GetRow_function_type( &::ISTable::GetRow ) , ( bp::arg("row"), bp::arg("rowIndex"), bp::arg("fromColName")=std::basic_string, std::allocator >(), bp::arg("toColName")=std::basic_string, std::allocator >() ) ); } { //::ISTable::GetRow typedef ::std::vector< std::string > const & ( ::ISTable::*GetRow_function_type )( unsigned int const ) ; ISTable_exposer.def( "GetRow" , GetRow_function_type( &::ISTable::GetRow ) , ( bp::arg("rowIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::GetColumn typedef void ( ::ISTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const & ) ; ISTable_exposer.def( "GetColumn" , &::Py_ISTable__GetColumn , ( bp::arg("colName") ) ); } { //::ISTable::DeleteColumn typedef void ( ::ISTable::*DeleteColumn_function_type )( ::std:: string const & ) ; ISTable_exposer.def( "DeleteColumn" , DeleteColumn_function_type( &::ISTable::DeleteColumn ) , ( bp::arg("colName") ) ); } { //::ISTable::DeleteRows typedef void ( ::ISTable::*DeleteRows_function_type )( ::std:: vector< unsigned int > const & ) ; ISTable_exposer.def( "DeleteRows" , DeleteRows_function_type( &::ISTable::DeleteRows ) , ( bp::arg("rows") ) ); } #ifdef VLAD_LATER { //::ISTable::AddRow typedef unsigned int ( ::ISTable::*AddRow_function_type )( ::std::vector< std::string > const & ) ; ISTable_exposer.def( "AddRow" , AddRow_function_type( &::ISTable::AddRow ) , ( bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ISTable::ClearColumn typedef void ( ::ISTable::*ClearColumn_function_type )( ::std::string const & ) ; ISTable_exposer.def( "ClearColumn" , ClearColumn_function_type( &::ISTable::ClearColumn ) , ( bp::arg("colName") ) ); } #endif // VLAD_LATER } } core-wrapper-v1.005-prod-src/wrapper/src/DataInfoPyWrap.C0000644007671600274300000003377112231222102023305 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "DataInfo.h" namespace bp = boost::python; struct DataInfo_wrapper : DataInfo, bp::wrapper< DataInfo > { DataInfo_wrapper( ) : DataInfo( ) , bp::wrapper< DataInfo >(){ // null constructor } virtual bool AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_AreAllKeyItems = this->get_override( "AreAllKeyItems" ) ) return func_AreAllKeyItems( catName, boost::ref(attribsNames) ); else return this->DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } bool default_AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { return DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } virtual ::std::vector< std::string > const & GetCatAttribute( ::std::string const & catName, ::std::string const & refCatName, ::std::string const & refAttribName ){ throw std::logic_error("warning W1049: This method could not be overriden in Python - method returns reference to local variable!"); } virtual ::std::vector< std::string > const & GetCatKeys( ::std::string const & catName ){ throw std::logic_error("warning W1049: This method could not be overriden in Python - method returns reference to local variable!"); } virtual ::std::vector< std::string > const & GetCatNames( ){ throw std::logic_error("warning W1049: This method could not be overriden in Python - method returns reference to local variable!"); } virtual ::std::vector< std::string > const & GetItemAttribute( ::std::string const & itemName, ::std::string const & refCatName, ::std::string const & refAttribName ){ throw std::logic_error("warning W1049: This method could not be overriden in Python - method returns reference to local variable!"); } virtual ::std::vector< std::string > const & GetItemsNames( ){ throw std::logic_error("warning W1049: This method could not be overriden in Python - method returns reference to local variable!"); } virtual void GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_GetItemsTypes = this->get_override( "GetItemsTypes" ) ) func_GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); else this->DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } void default_GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } virtual void GetVersion( ::std::string & version ){ bp::override func_GetVersion = this->get_override( "GetVersion" ); func_GetVersion( version ); } virtual bool IsCatDefined( ::std::string const & catName ) const { bp::override func_IsCatDefined = this->get_override( "IsCatDefined" ); return func_IsCatDefined( catName ); } virtual bool IsItemDefined( ::std::string const & itemName ){ bp::override func_IsItemDefined = this->get_override( "IsItemDefined" ); return func_IsItemDefined( itemName ); } virtual bool IsItemMandatory( ::std::string const & itemName ) { if( bp::override func_IsItemMandatory = this->get_override( "IsItemMandatory" ) ) return func_IsItemMandatory( itemName ); else return this->DataInfo::IsItemMandatory( itemName ); } bool default_IsItemMandatory( ::std::string const & itemName ) { return DataInfo::IsItemMandatory( itemName ); } virtual bool IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { if( bp::override func_IsKeyItem = this->get_override( "IsKeyItem" ) ) return func_IsKeyItem( catName, attribName, compareType ); else return this->DataInfo::IsKeyItem( catName, attribName, compareType ); } bool default_IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { return DataInfo::IsKeyItem( catName, attribName, compareType ); } virtual bool IsSimpleDataType( ::std::string const & itemName ) { if( bp::override func_IsSimpleDataType = this->get_override( "IsSimpleDataType" ) ) return func_IsSimpleDataType( itemName ); else return this->DataInfo::IsSimpleDataType( itemName ); } bool default_IsSimpleDataType( ::std::string const & itemName ) { return DataInfo::IsSimpleDataType( itemName ); } virtual bool IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_IsUnknownValueAllowed = this->get_override( "IsUnknownValueAllowed" ) ) return func_IsUnknownValueAllowed( catName, attribName ); else return this->DataInfo::IsUnknownValueAllowed( catName, attribName ); } bool default_IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::IsUnknownValueAllowed( catName, attribName ); } virtual bool MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_MustConvertItem = this->get_override( "MustConvertItem" ) ) return func_MustConvertItem( catName, attribName ); else return this->DataInfo::MustConvertItem( catName, attribName ); } bool default_MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::MustConvertItem( catName, attribName ); } virtual void StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_StandardizeEnumItem = this->get_override( "StandardizeEnumItem" ) ) func_StandardizeEnumItem( value, catName, attribName ); else this->DataInfo::StandardizeEnumItem( value, catName, attribName ); } void default_StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { DataInfo::StandardizeEnumItem( value, catName, attribName ); } virtual ::eTypeCode _GetDataType( ::std::string const & itemName ) { if( bp::override func__GetDataType = this->get_override( "_GetDataType" ) ) return func__GetDataType( itemName ); else return this->DataInfo::_GetDataType( itemName ); } ::eTypeCode default__GetDataType( ::std::string const & itemName ) { return DataInfo::_GetDataType( itemName ); } }; void InitDataInfoPyWrapper() { bp::class_< DataInfo_wrapper, boost::noncopyable >( "DataInfo", bp::init< >() ) .def( "AreAllKeyItems" , (bool ( ::DataInfo::* )( ::std::string const &,::std::vector< std::string > const & ) )(&::DataInfo::AreAllKeyItems) , (bool ( DataInfo_wrapper::* )( ::std::string const &,::std::vector< std::string > const & ) )(&DataInfo_wrapper::default_AreAllKeyItems) , ( bp::arg("catName"), bp::arg("attribsNames") ) ) .def( "AreItemsValuesValid" , (bool ( ::DataInfo::* )( ::std::string const &,::std::vector< std::string > const &,::std::vector< unsigned int > const &,::std::vector< bool > const &,::std::vector< std::string > const &,::Char::eCompareType const ) )( &::DataInfo::AreItemsValuesValid ) , ( bp::arg("catName"), bp::arg("attribsNames"), bp::arg("attribsIndices"), bp::arg("allowedNullAttribs"), bp::arg("values"), bp::arg("compareType")=::Char::eCASE_SENSITIVE ) ) .def( "GetCatAttribute" , bp::pure_virtual( (::std::vector< std::string > const & ( ::DataInfo::* )( ::std::string const &,::std::string const &,::std::string const & ) )(&::DataInfo::GetCatAttribute) ) , ( bp::arg("catName"), bp::arg("refCatName"), bp::arg("refAttribName") ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetCatKeys" , bp::pure_virtual( (::std::vector< std::string > const & ( ::DataInfo::* )( ::std::string const & ) )(&::DataInfo::GetCatKeys) ) , ( bp::arg("catName") ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetCatNames" , bp::pure_virtual( (::std::vector< std::string > const & ( ::DataInfo::* )( ) )(&::DataInfo::GetCatNames) ) , bp::return_value_policy< bp::copy_const_reference >() ) #ifdef VLAD_MOD .def( "GetChildrenKeys" , (::std::vector< std::vector< std::vector< std::string > > > & ( ::DataInfo::* )( ::std::vector< std::string > const & ) )( &::DataInfo::GetChildrenKeys ) , ( bp::arg("parComboKey") ) , bp::return_value_policy< bp::copy_const_reference >() ) /* undefined call policies */ ) .def( "GetComboKeys" , (::std::vector< std::vector< std::string > > const & ( ::DataInfo::* )( ::std::string const & ) )( &::DataInfo::GetComboKeys ) , ( bp::arg("catName") ) , bp::return_value_policy< bp::copy_const_reference >() ) #endif .def( "GetItemAttribute" , bp::pure_virtual( (::std::vector< std::string > const & ( ::DataInfo::* )( ::std::string const &,::std::string const &,::std::string const & ) )(&::DataInfo::GetItemAttribute) ) , ( bp::arg("itemName"), bp::arg("refCatName"), bp::arg("refAttribName") ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetItemsNames" , bp::pure_virtual( (::std::vector< std::string > const & ( ::DataInfo::* )( ) )(&::DataInfo::GetItemsNames) ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetItemsTypes" , (void ( ::DataInfo::* )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) )(&::DataInfo::GetItemsTypes) , (void ( DataInfo_wrapper::* )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) )(&DataInfo_wrapper::default_GetItemsTypes) , ( bp::arg("attribsTypes"), bp::arg("catName"), bp::arg("attribsNames") ) ) .def( "GetVersion" , bp::pure_virtual( (void ( ::DataInfo::* )( ::std::string & ) )(&::DataInfo::GetVersion) ) , ( bp::arg("version") ) ) .def( "IsCatDefined" , bp::pure_virtual( (bool ( ::DataInfo::* )( ::std::string const & ) const)(&::DataInfo::IsCatDefined) ) , ( bp::arg("catName") ) ) .def( "IsItemDefined" , bp::pure_virtual( (bool ( ::DataInfo::* )( ::std::string const & ) )(&::DataInfo::IsItemDefined) ) , ( bp::arg("itemName") ) ) .def( "IsItemMandatory" , (bool ( ::DataInfo::* )( ::std::string const &,::std::string const & ) )( &::DataInfo::IsItemMandatory ) , ( bp::arg("catName"), bp::arg("attribName") ) ) .def( "IsItemMandatory" , (bool ( ::DataInfo::* )( ::std::string const & ) )(&::DataInfo::IsItemMandatory) , (bool ( DataInfo_wrapper::* )( ::std::string const & ) )(&DataInfo_wrapper::default_IsItemMandatory) , ( bp::arg("itemName") ) ) .def( "IsKeyItem" , (bool ( ::DataInfo::* )( ::std::string const &,::std::string const &,::Char::eCompareType const ) )(&::DataInfo::IsKeyItem) , (bool ( DataInfo_wrapper::* )( ::std::string const &,::std::string const &,::Char::eCompareType const ) )(&DataInfo_wrapper::default_IsKeyItem) , ( bp::arg("catName"), bp::arg("attribName"), bp::arg("compareType")=::Char::eCASE_SENSITIVE ) ) .def( "IsSimpleDataType" , (bool ( ::DataInfo::* )( ::std::string const & ) )(&::DataInfo::IsSimpleDataType) , (bool ( DataInfo_wrapper::* )( ::std::string const & ) )(&DataInfo_wrapper::default_IsSimpleDataType) , ( bp::arg("itemName") ) ) .def( "IsUnknownValueAllowed" , (bool ( ::DataInfo::* )( ::std::string const &,::std::string const & ) )(&::DataInfo::IsUnknownValueAllowed) , (bool ( DataInfo_wrapper::* )( ::std::string const &,::std::string const & ) )(&DataInfo_wrapper::default_IsUnknownValueAllowed) , ( bp::arg("catName"), bp::arg("attribName") ) ) .def( "MustConvertItem" , (bool ( ::DataInfo::* )( ::std::string const &,::std::string const & ) )(&::DataInfo::MustConvertItem) , (bool ( DataInfo_wrapper::* )( ::std::string const &,::std::string const & ) )(&DataInfo_wrapper::default_MustConvertItem) , ( bp::arg("catName"), bp::arg("attribName") ) ) .def( "StandardizeEnumItem" , (void ( ::DataInfo::* )( ::std::string &,::std::string const &,::std::string const & ) )(&::DataInfo::StandardizeEnumItem) , (void ( DataInfo_wrapper::* )( ::std::string &,::std::string const &,::std::string const & ) )(&DataInfo_wrapper::default_StandardizeEnumItem) , ( bp::arg("value"), bp::arg("catName"), bp::arg("attribName") ) ) .def( "_GetDataType" , (::eTypeCode ( ::DataInfo::* )( ::std::string const & ) )(&::DataInfo::_GetDataType) , (::eTypeCode ( DataInfo_wrapper::* )( ::std::string const & ) )(&DataInfo_wrapper::default__GetDataType) , ( bp::arg("itemName") ) ); } core-wrapper-v1.005-prod-src/wrapper/src/CifDataInfoPyWrap.C0000644007671600274300000004524312231222102023724 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "CifDataInfo.h" namespace bp = boost::python; struct CifDataInfo_wrapper : CifDataInfo, bp::wrapper< CifDataInfo > { CifDataInfo_wrapper(CifDataInfo const & arg ) : CifDataInfo( arg ) , bp::wrapper< CifDataInfo >(){ // copy constructor } CifDataInfo_wrapper(::DicFile & dictFile ) : CifDataInfo( boost::ref(dictFile) ) , bp::wrapper< CifDataInfo >(){ // constructor } virtual void GetCatItemsNames( ::std::vector< std::string > & itemsNames, ::std::string const & catName ) { if( bp::override func_GetCatItemsNames = this->get_override( "GetCatItemsNames" ) ) func_GetCatItemsNames( boost::ref(itemsNames), catName ); else this->CifDataInfo::GetCatItemsNames( boost::ref(itemsNames), catName ); } void default_GetCatItemsNames( ::std::vector< std::string > & itemsNames, ::std::string const & catName ) { CifDataInfo::GetCatItemsNames( boost::ref(itemsNames), catName ); } virtual void GetVersion( ::std::string & version ) { if( bp::override func_GetVersion = this->get_override( "GetVersion" ) ) func_GetVersion( version ); else this->CifDataInfo::GetVersion( version ); } void default_GetVersion( ::std::string & version ) { CifDataInfo::GetVersion( version ); } virtual bool IsCatDefined( ::std::string const & catName ) const { if( bp::override func_IsCatDefined = this->get_override( "IsCatDefined" ) ) return func_IsCatDefined( catName ); else return this->CifDataInfo::IsCatDefined( catName ); } bool default_IsCatDefined( ::std::string const & catName ) const { return CifDataInfo::IsCatDefined( catName ); } virtual bool IsItemDefined( ::std::string const & itemName ) { if( bp::override func_IsItemDefined = this->get_override( "IsItemDefined" ) ) return func_IsItemDefined( itemName ); else return this->CifDataInfo::IsItemDefined( itemName ); } bool default_IsItemDefined( ::std::string const & itemName ) { return CifDataInfo::IsItemDefined( itemName ); } virtual bool AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_AreAllKeyItems = this->get_override( "AreAllKeyItems" ) ) return func_AreAllKeyItems( catName, boost::ref(attribsNames) ); else return this->DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } bool default_AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { return DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } virtual void GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_GetItemsTypes = this->get_override( "GetItemsTypes" ) ) func_GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); else this->DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } void default_GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } virtual bool IsItemMandatory( ::std::string const & itemName ) { if( bp::override func_IsItemMandatory = this->get_override( "IsItemMandatory" ) ) return func_IsItemMandatory( itemName ); else return this->DataInfo::IsItemMandatory( itemName ); } bool default_IsItemMandatory( ::std::string const & itemName ) { return DataInfo::IsItemMandatory( itemName ); } virtual bool IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { if( bp::override func_IsKeyItem = this->get_override( "IsKeyItem" ) ) return func_IsKeyItem( catName, attribName, compareType ); else return this->DataInfo::IsKeyItem( catName, attribName, compareType ); } bool default_IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { return DataInfo::IsKeyItem( catName, attribName, compareType ); } virtual bool IsSimpleDataType( ::std::string const & itemName ) { if( bp::override func_IsSimpleDataType = this->get_override( "IsSimpleDataType" ) ) return func_IsSimpleDataType( itemName ); else return this->DataInfo::IsSimpleDataType( itemName ); } bool default_IsSimpleDataType( ::std::string const & itemName ) { return DataInfo::IsSimpleDataType( itemName ); } virtual bool IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_IsUnknownValueAllowed = this->get_override( "IsUnknownValueAllowed" ) ) return func_IsUnknownValueAllowed( catName, attribName ); else return this->DataInfo::IsUnknownValueAllowed( catName, attribName ); } bool default_IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::IsUnknownValueAllowed( catName, attribName ); } virtual bool MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_MustConvertItem = this->get_override( "MustConvertItem" ) ) return func_MustConvertItem( catName, attribName ); else return this->DataInfo::MustConvertItem( catName, attribName ); } bool default_MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::MustConvertItem( catName, attribName ); } virtual void StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_StandardizeEnumItem = this->get_override( "StandardizeEnumItem" ) ) func_StandardizeEnumItem( value, catName, attribName ); else this->DataInfo::StandardizeEnumItem( value, catName, attribName ); } void default_StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { DataInfo::StandardizeEnumItem( value, catName, attribName ); } virtual ::eTypeCode _GetDataType( ::std::string const & itemName ) { if( bp::override func__GetDataType = this->get_override( "_GetDataType" ) ) return func__GetDataType( itemName ); else return this->DataInfo::_GetDataType( itemName ); } ::eTypeCode default__GetDataType( ::std::string const & itemName ) { return DataInfo::_GetDataType( itemName ); } }; void InitCifDataInfoPyWrapper() { { //::CifDataInfo typedef bp::class_< CifDataInfo_wrapper, bp::bases< DataInfo > > CifDataInfo_exposer_t; CifDataInfo_exposer_t CifDataInfo_exposer = CifDataInfo_exposer_t( "CifDataInfo", bp::init< DicFile & >(( bp::arg("dictFile") )) ); bp::scope CifDataInfo_scope( CifDataInfo_exposer ); bp::implicitly_convertible< DicFile &, CifDataInfo >(); { //::CifDataInfo::GetCatAttribute typedef ::std::vector< std::string > const & ( ::CifDataInfo::*GetCatAttribute_function_type )( ::std::string const &,::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "GetCatAttribute" , GetCatAttribute_function_type(&::CifDataInfo::GetCatAttribute) , ( bp::arg("catName"), bp::arg("refCatName"), bp::arg("refAttrName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifDataInfo::GetCatItemsNames typedef void ( ::CifDataInfo::*GetCatItemsNames_function_type )( ::std::vector< std::string > &,::std::string const & ) ; typedef void ( CifDataInfo_wrapper::*default_GetCatItemsNames_function_type )( ::std::vector< std::string > &,::std::string const & ) ; CifDataInfo_exposer.def( "GetCatItemsNames" , GetCatItemsNames_function_type(&::CifDataInfo::GetCatItemsNames) , default_GetCatItemsNames_function_type(&CifDataInfo_wrapper::default_GetCatItemsNames) , ( bp::arg("itemsNames"), bp::arg("catName") ) ); } { //::CifDataInfo::GetCatKeys typedef ::std::vector< std::string > const & ( ::CifDataInfo::*GetCatKeys_function_type )( ::std::string const & ) ; CifDataInfo_exposer.def( "GetCatKeys" , GetCatKeys_function_type(&::CifDataInfo::GetCatKeys) , ( bp::arg("catName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifDataInfo::GetCatNames typedef ::std::vector< std::string > const & ( ::CifDataInfo::*GetCatNames_function_type )( ) ; CifDataInfo_exposer.def( "GetCatNames" , GetCatNames_function_type(&::CifDataInfo::GetCatNames) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifDataInfo::GetItemAttribute typedef ::std::vector< std::string > const & ( ::CifDataInfo::*GetItemAttribute_function_type )( ::std::string const &,::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "GetItemAttribute" , GetItemAttribute_function_type(&::CifDataInfo::GetItemAttribute) , ( bp::arg("itemName"), bp::arg("refCatName"), bp::arg("refAttrName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifDataInfo::GetItemsNames typedef ::std::vector< std::string > const & ( ::CifDataInfo::*GetItemsNames_function_type )( ) ; CifDataInfo_exposer.def( "GetItemsNames" , GetItemsNames_function_type(&::CifDataInfo::GetItemsNames) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::CifDataInfo::GetVersion typedef void ( ::CifDataInfo::*GetVersion_function_type )( ::std::string & ) ; typedef void ( CifDataInfo_wrapper::*default_GetVersion_function_type )( ::std::string & ) ; CifDataInfo_exposer.def( "GetVersion" , GetVersion_function_type(&::CifDataInfo::GetVersion) , default_GetVersion_function_type(&CifDataInfo_wrapper::default_GetVersion) , ( bp::arg("version") ) ); } { //::CifDataInfo::IsCatDefined typedef bool ( ::CifDataInfo::*IsCatDefined_function_type )( ::std::string const & ) const; typedef bool ( CifDataInfo_wrapper::*default_IsCatDefined_function_type )( ::std::string const & ) const; CifDataInfo_exposer.def( "IsCatDefined" , IsCatDefined_function_type(&::CifDataInfo::IsCatDefined) , default_IsCatDefined_function_type(&CifDataInfo_wrapper::default_IsCatDefined) , ( bp::arg("catName") ) ); } { //::CifDataInfo::IsItemDefined typedef bool ( ::CifDataInfo::*IsItemDefined_function_type )( ::std::string const & ) ; typedef bool ( CifDataInfo_wrapper::*default_IsItemDefined_function_type )( ::std::string const & ) ; CifDataInfo_exposer.def( "IsItemDefined" , IsItemDefined_function_type(&::CifDataInfo::IsItemDefined) , default_IsItemDefined_function_type(&CifDataInfo_wrapper::default_IsItemDefined) , ( bp::arg("itemName") ) ); } { //::DataInfo::AreAllKeyItems typedef bool ( ::DataInfo::*AreAllKeyItems_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; typedef bool ( CifDataInfo_wrapper::*default_AreAllKeyItems_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; CifDataInfo_exposer.def( "AreAllKeyItems" , AreAllKeyItems_function_type(&::DataInfo::AreAllKeyItems) , default_AreAllKeyItems_function_type(&CifDataInfo_wrapper::default_AreAllKeyItems) , ( bp::arg("catName"), bp::arg("attribsNames") ) ); } { //::DataInfo::GetItemsTypes typedef void ( ::DataInfo::*GetItemsTypes_function_type )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) ; typedef void ( CifDataInfo_wrapper::*default_GetItemsTypes_function_type )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) ; CifDataInfo_exposer.def( "GetItemsTypes" , GetItemsTypes_function_type(&::DataInfo::GetItemsTypes) , default_GetItemsTypes_function_type(&CifDataInfo_wrapper::default_GetItemsTypes) , ( bp::arg("attribsTypes"), bp::arg("catName"), bp::arg("attribsNames") ) ); } { //::DataInfo::IsItemMandatory typedef bool ( ::DataInfo::*IsItemMandatory_function_type )( ::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "IsItemMandatory" , IsItemMandatory_function_type( &::DataInfo::IsItemMandatory ) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::IsItemMandatory typedef bool ( ::DataInfo::*IsItemMandatory_function_type )( ::std::string const & ) ; typedef bool ( CifDataInfo_wrapper::*default_IsItemMandatory_function_type )( ::std::string const & ) ; CifDataInfo_exposer.def( "IsItemMandatory" , IsItemMandatory_function_type(&::DataInfo::IsItemMandatory) , default_IsItemMandatory_function_type(&CifDataInfo_wrapper::default_IsItemMandatory) , ( bp::arg("itemName") ) ); } { //::DataInfo::IsKeyItem typedef bool ( ::DataInfo::*IsKeyItem_function_type )( ::std::string const &,::std::string const &,::Char::eCompareType const ) ; typedef bool ( CifDataInfo_wrapper::*default_IsKeyItem_function_type )( ::std::string const &,::std::string const &,::Char::eCompareType const ) ; CifDataInfo_exposer.def( "IsKeyItem" , IsKeyItem_function_type(&::DataInfo::IsKeyItem) , default_IsKeyItem_function_type(&CifDataInfo_wrapper::default_IsKeyItem) , ( bp::arg("catName"), bp::arg("attribName"), bp::arg("compareType")=::Char::eCASE_SENSITIVE ) ); } { //::DataInfo::IsSimpleDataType typedef bool ( ::DataInfo::*IsSimpleDataType_function_type )( ::std::string const & ) ; typedef bool ( CifDataInfo_wrapper::*default_IsSimpleDataType_function_type )( ::std::string const & ) ; CifDataInfo_exposer.def( "IsSimpleDataType" , IsSimpleDataType_function_type(&::DataInfo::IsSimpleDataType) , default_IsSimpleDataType_function_type(&CifDataInfo_wrapper::default_IsSimpleDataType) , ( bp::arg("itemName") ) ); } { //::DataInfo::IsUnknownValueAllowed typedef bool ( ::DataInfo::*IsUnknownValueAllowed_function_type )( ::std::string const &,::std::string const & ) ; typedef bool ( CifDataInfo_wrapper::*default_IsUnknownValueAllowed_function_type )( ::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "IsUnknownValueAllowed" , IsUnknownValueAllowed_function_type(&::DataInfo::IsUnknownValueAllowed) , default_IsUnknownValueAllowed_function_type(&CifDataInfo_wrapper::default_IsUnknownValueAllowed) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::MustConvertItem typedef bool ( ::DataInfo::*MustConvertItem_function_type )( ::std::string const &,::std::string const & ) ; typedef bool ( CifDataInfo_wrapper::*default_MustConvertItem_function_type )( ::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "MustConvertItem" , MustConvertItem_function_type(&::DataInfo::MustConvertItem) , default_MustConvertItem_function_type(&CifDataInfo_wrapper::default_MustConvertItem) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::StandardizeEnumItem typedef void ( ::DataInfo::*StandardizeEnumItem_function_type )( ::std::string &,::std::string const &,::std::string const & ) ; typedef void ( CifDataInfo_wrapper::*default_StandardizeEnumItem_function_type )( ::std::string &,::std::string const &,::std::string const & ) ; CifDataInfo_exposer.def( "StandardizeEnumItem" , StandardizeEnumItem_function_type(&::DataInfo::StandardizeEnumItem) , default_StandardizeEnumItem_function_type(&CifDataInfo_wrapper::default_StandardizeEnumItem) , ( bp::arg("value"), bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::_GetDataType typedef ::eTypeCode ( ::DataInfo::*_GetDataType_function_type )( ::std::string const & ) ; typedef ::eTypeCode ( CifDataInfo_wrapper::*default__GetDataType_function_type )( ::std::string const & ) ; CifDataInfo_exposer.def( "_GetDataType" , _GetDataType_function_type(&::DataInfo::_GetDataType) , default__GetDataType_function_type(&CifDataInfo_wrapper::default__GetDataType) , ( bp::arg("itemName") ) ); } } } core-wrapper-v1.005-prod-src/wrapper/src/TableFilePyWrap.C0000644007671600274300000002172412231222102023442 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "ISTable.h" #include "TableFile.h" namespace bp = boost::python; #ifndef VLAD_PYTHON_GLUE vector Py_TableFile__GetBlockNames(TableFile& tableFile) { vector blockNames; tableFile.GetBlockNames(blockNames); return(blockNames); } #endif #ifndef VLAD_PYTHON_GLUE vector Py_Block__GetTableNames(Block& block) { vector tableNames; block.GetTableNames(tableNames); return(tableNames); } #endif struct TableFile_wrapper : TableFile, bp::wrapper< TableFile > { TableFile_wrapper(TableFile const & arg ) : TableFile( arg ) , bp::wrapper< TableFile >(){ // copy constructor } TableFile_wrapper(::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE ) : TableFile( caseSense ) , bp::wrapper< TableFile >(){ // constructor } TableFile_wrapper(::eFileMode const fileMode, ::std::string const & fileName, ::Char::eCompareType const caseSense=::Char::eCASE_SENSITIVE ) : TableFile( fileMode, fileName, caseSense ) , bp::wrapper< TableFile >(){ // constructor } void GetSortedTablesIndices( ::std::vector< unsigned int > & tablesIndices ){ TableFile::GetSortedTablesIndices( boost::ref(tablesIndices) ); } void GetTableNames( ::std::vector< std::string > & tableNames ){ TableFile::GetTableNames( boost::ref(tableNames) ); } void GetTablesIndices( ::std::vector< unsigned int > & tablesIndices ){ TableFile::GetTablesIndices( boost::ref(tablesIndices) ); } unsigned int GetTotalNumTables( ){ return TableFile::GetTotalNumTables( ); } void _AddBlock( ::std::string const & blockName, ::Serializer * serP ){ TableFile::_AddBlock( blockName, boost::python::ptr(serP) ); } void _GetAllTables( ){ TableFile::_GetAllTables( ); } void _GetNumTablesInBlocks( ::std::vector< unsigned int > & numTablesInBlocks ){ TableFile::_GetNumTablesInBlocks( boost::ref(numTablesInBlocks) ); } ::ISTable * _GetTablePtr( unsigned int const blockIndex, unsigned int const tableIndex ){ return TableFile::_GetTablePtr( blockIndex, tableIndex ); } void _ReadFileIndex( ){ TableFile::_ReadFileIndex( ); } void _ReadFileIndexVersion0( ){ TableFile::_ReadFileIndexVersion0( ); } void _ReadFileIndexVersion1( ){ TableFile::_ReadFileIndexVersion1( ); } void _SetStatusInd( ::std::string const & blockName ){ TableFile::_SetStatusInd( blockName ); } void _WriteFileIndex( ::Serializer * serP, ::std::vector< unsigned int > const & tableLocs ){ TableFile::_WriteFileIndex( boost::python::ptr(serP), boost::ref(tableLocs) ); } }; void InitTableFilePyWrapper() { bp::class_< Block, boost::noncopyable >( "Block", bp::init< std::string const &, Serializer *, bp::optional< eFileMode, Char::eCompareType > >(( bp::arg("name"), bp::arg("serP"), bp::arg("fileMode")=::READ_MODE, bp::arg("caseSense")=::Char::eCASE_SENSITIVE )) ) .def( "AddTable" , (::ISTable & ( ::Block::* )( ::std::string const &,::Char::eCompareType const ) )( &::Block::AddTable ) , ( bp::arg("name")=std::basic_string, std::allocator >(), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE ) , bp::return_internal_reference<>() ) .def( "DeleteTable" , (void ( ::Block::* )( ::std::string const & ) )( &::Block::DeleteTable ) , ( bp::arg("tableName") ) ) .def( "GetName" , (::std::string const & ( ::Block::* )( ) const)( &::Block::GetName ) , bp::return_value_policy< bp::copy_const_reference >() ) .def( "GetTableNames" , &::Py_Block__GetTableNames ) .def( "GetTable" , (::ISTable & ( ::Block::* )( ::std::string const & ) )( &::Block::GetTable ) , ( bp::arg("tableName") ) , bp::return_internal_reference<>() ) .def( "IsTablePresent" , (bool ( ::Block::* )( ::std::string const & ) )( &::Block::IsTablePresent ) , ( bp::arg("tableName") ) ) .def( "Print" , (void ( ::Block::* )( ) )( &::Block::Print ) ) .def( "RenameTable" , (void ( ::Block::* )( ::std::string const &,::std::string const & ) )( &::Block::RenameTable ) , ( bp::arg("oldName"), bp::arg("newName") ) ) .def( "SetName" , (void ( ::Block::* )( ::std::string const & ) )( &::Block::SetName ) , ( bp::arg("name") ) ) .def( "WriteTable" , (void ( ::Block::* )( ::ISTable * ) )( &::Block::WriteTable ) , ( bp::arg("isTableP") ) ) #ifdef VLAD_DEL .def( bp::self == bp::self ) #endif .def_readwrite( "_tables", &Block::_tables ); { //::TableFile typedef bp::class_< TableFile_wrapper > TableFile_exposer_t; TableFile_exposer_t TableFile_exposer = TableFile_exposer_t( "TableFile", bp::init< bp::optional< Char::eCompareType > >(( bp::arg("caseSense")=::Char::eCASE_SENSITIVE )) ); bp::scope TableFile_scope( TableFile_exposer ); bp::enum_< TableFile::eStatusInd>("eStatusInd") .value("eCLEAR_STATUS", TableFile::eCLEAR_STATUS) .value("eDUPLICATE_BLOCKS", TableFile::eDUPLICATE_BLOCKS) .value("eUNNAMED_BLOCKS", TableFile::eUNNAMED_BLOCKS) .export_values() ; bp::implicitly_convertible< Char::eCompareType const, TableFile >(); TableFile_exposer.def( bp::init< eFileMode, std::string const &, bp::optional< Char::eCompareType > >(( bp::arg("fileMode"), bp::arg("fileName"), bp::arg("caseSense")=::Char::eCASE_SENSITIVE )) ); { //::TableFile::GetNumBlocks typedef unsigned int ( ::TableFile::*GetNumBlocks_function_type )( ) ; TableFile_exposer.def( "GetNumBlocks" , GetNumBlocks_function_type( &::TableFile::GetNumBlocks ) ); } { //::TableFile::IsBlockPresent typedef bool ( ::TableFile::*IsBlockPresent_function_type )( ::std::string const & ) ; TableFile_exposer.def( "IsBlockPresent" , IsBlockPresent_function_type( &::TableFile::IsBlockPresent ) , ( bp::arg("blockName") ) ); } { //::TableFile::GetBlockNames TableFile_exposer.def( "GetBlockNames" , &::Py_TableFile__GetBlockNames ); } { //::TableFile::GetFirstBlockName typedef ::std::string ( ::TableFile::*GetFirstBlockName_function_type )( ) ; TableFile_exposer.def( "GetFirstBlockName" , GetFirstBlockName_function_type( &::TableFile::GetFirstBlockName ) ); } { //::TableFile::GetBlock typedef ::Block & ( ::TableFile::*GetBlock_function_type )( ::std::string const & ) ; TableFile_exposer.def( "GetBlock" , GetBlock_function_type( &::TableFile::GetBlock ) , ( bp::arg("blockName") ) , bp::return_internal_reference<>() ); } { //::TableFile::AddBlock typedef ::std::string ( ::TableFile::*AddBlock_function_type )( ::std::string const & ) ; TableFile_exposer.def( "AddBlock" , AddBlock_function_type( &::TableFile::AddBlock ) , ( bp::arg("blockName") ) ); } { //::TableFile::RenameBlock typedef ::std::string ( ::TableFile::*RenameBlock_function_type )( ::std::string const &,::std::string const & ) ; TableFile_exposer.def( "RenameBlock" , RenameBlock_function_type( &::TableFile::RenameBlock ) , ( bp::arg("oldBlockName"), bp::arg("newBlockName") ) ); } { //::TableFile::RenameFirstBlock typedef ::std::string ( ::TableFile::*RenameFirstBlock_function_type )( ::std::string const & ) ; TableFile_exposer.def( "RenameFirstBlock" , RenameFirstBlock_function_type( &::TableFile::RenameFirstBlock ) , ( bp::arg("newBlockName") ) ); } { //::TableFile::Serialize typedef void ( ::TableFile::*Serialize_function_type )( ::std::string const & ) ; TableFile_exposer.def( "Serialize" , Serialize_function_type( &::TableFile::Serialize ) , ( bp::arg("fileName") ) ); } } } core-wrapper-v1.005-prod-src/wrapper/src/CorePyWrap.C0000644007671600274300000023537012231222102022507 0ustar vladimirrcsbdev#include "boost/python.hpp" void InitTypeCodeWrapper(); void InitStlPyWrapper(); void InitCharPyWrapper(); void InitRcsbFilePyWrapper(); void InitISTablePyWrapper(); void InitTableFilePyWrapper(); void InitCifFilePyWrapper(); void InitDicFilePyWrapper(); void InitDictObjFilePyWrapper(); void InitDataInfoPyWrapper(); void InitCifDataInfoPyWrapper(); void InitDictDataInfoPyWrapper(); void InitPdbMlFilePyWrapper(); BOOST_PYTHON_MODULE(CorePyWrap) { InitTypeCodeWrapper(); InitStlPyWrapper(); InitCharPyWrapper(); InitRcsbFilePyWrapper(); InitISTablePyWrapper(); InitTableFilePyWrapper(); InitCifFilePyWrapper(); InitDicFilePyWrapper(); InitDataInfoPyWrapper(); InitCifDataInfoPyWrapper(); InitDictDataInfoPyWrapper(); InitDictObjFilePyWrapper(); InitPdbMlFilePyWrapper(); } #ifdef VLAD_DEL_PY BOOST_PYTHON_MODULE(pyplusplus){ { //::std::vector< unsigned int > typedef bp::class_< std::vector< unsigned int > > vector_less__unsigned_int__greater__exposer_t; vector_less__unsigned_int__greater__exposer_t vector_less__unsigned_int__greater__exposer = vector_less__unsigned_int__greater__exposer_t( "vector_less__unsigned_int__greater_" ); bp::scope vector_less__unsigned_int__greater__scope( vector_less__unsigned_int__greater__exposer ); vector_less__unsigned_int__greater__exposer.def( bp::vector_indexing_suite< ::std::vector< unsigned int >, true >() ); } { //::std::vector< std::string > typedef bp::class_< std::vector< std::string > > vector_less__std_scope_string__greater__exposer_t; vector_less__std_scope_string__greater__exposer_t vector_less__std_scope_string__greater__exposer = vector_less__std_scope_string__greater__exposer_t( "vector_less__std_scope_string__greater_" ); bp::scope vector_less__std_scope_string__greater__scope( vector_less__std_scope_string__greater__exposer ); vector_less__std_scope_string__greater__exposer.def( bp::vector_indexing_suite< ::std::vector< std::string >, true >() ); } { //scope begin typedef bp::class_< std::vector< std::pair > > vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t; vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer = vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer_t("vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater_"); bp::scope vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__scope( vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer ); //WARNING: the next line of code will not compile, because "::std::pair" does not have operator== ! vector_less__std_scope_pair_less_unsigned_int_comma__unsigned_int_greater___greater__exposer.def( bp::vector_indexing_suite< ::std::vector< std::pair > >() ); } //scope end { //::ITTable typedef bp::class_< ITTable > ITTable_exposer_t; ITTable_exposer_t ITTable_exposer = ITTable_exposer_t( "ITTable", bp::init< >() ); bp::scope ITTable_scope( ITTable_exposer ); bp::enum_< ITTable::eOrientation>("eOrientation") .value("eCOLUMN_WISE", ITTable::eCOLUMN_WISE) .value("eROW_WISE", ITTable::eROW_WISE) .export_values() ; bp::enum_< ITTable::eSearchDir>("eSearchDir") .value("eFORWARD", ITTable::eFORWARD) .value("eBACKWARD", ITTable::eBACKWARD) .export_values() ; bp::enum_< ITTable::eSearchType>("eSearchType") .value("eEQUAL", ITTable::eEQUAL) .value("eLESS_THAN", ITTable::eLESS_THAN) .value("eLESS_THAN_OR_EQUAL", ITTable::eLESS_THAN_OR_EQUAL) .value("eGREATER_THAN", ITTable::eGREATER_THAN) .value("eGREATER_THAN_OR_EQUAL", ITTable::eGREATER_THAN_OR_EQUAL) .export_values() ; ITTable_exposer.def( bp::init< ITTable::eOrientation >(( bp::arg("orient") )) ); bp::implicitly_convertible< ITTable::eOrientation, ITTable >(); ITTable_exposer.def( bp::init< ITTable const & >(( bp::arg("inTable") )) ); { //::ITTable::AddColumn typedef void ( ::ITTable::*AddColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ITTable_exposer.def( "AddColumn" , AddColumn_function_type( &::ITTable::AddColumn ) , ( bp::arg("colName"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::AddRow typedef unsigned int ( ::ITTable::*AddRow_function_type )( ::std::vector< std::string > const & ) ; ITTable_exposer.def( "AddRow" , AddRow_function_type( &::ITTable::AddRow ) , ( bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::AppendToColumn typedef void ( ::ITTable::*AppendToColumn_function_type )( ::std::string const &,::std::string const & ) ; ITTable_exposer.def( "AppendToColumn" , AppendToColumn_function_type( &::ITTable::AppendToColumn ) , ( bp::arg("colName"), bp::arg("cell") ) ); } { //::ITTable::AppendToColumn typedef void ( ::ITTable::*AppendToColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ITTable_exposer.def( "AppendToColumn" , AppendToColumn_function_type( &::ITTable::AppendToColumn ) , ( bp::arg("colName"), bp::arg("col") ) ); } { //::ITTable::AppendToColumn typedef void ( ::ITTable::*AppendToColumn_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ITTable_exposer.def( "AppendToColumn" , AppendToColumn_function_type( &::ITTable::AppendToColumn ) , ( bp::arg("colIndex"), bp::arg("col") ) ); } { //::ITTable::AppendToColumn typedef void ( ::ITTable::*AppendToColumn_function_type )( unsigned int const,::std::string const & ) ; ITTable_exposer.def( "AppendToColumn" , AppendToColumn_function_type( &::ITTable::AppendToColumn ) , ( bp::arg("colIndex"), bp::arg("cell") ) ); } { //::ITTable::Clear typedef void ( ::ITTable::*Clear_function_type )( ) ; ITTable_exposer.def( "Clear" , Clear_function_type( &::ITTable::Clear ) ); } { //::ITTable::ClearColumn typedef void ( ::ITTable::*ClearColumn_function_type )( ::std::string const & ) ; ITTable_exposer.def( "ClearColumn" , ClearColumn_function_type( &::ITTable::ClearColumn ) , ( bp::arg("colName") ) ); } { //::ITTable::ClearColumn typedef void ( ::ITTable::*ClearColumn_function_type )( unsigned int const ) ; ITTable_exposer.def( "ClearColumn" , ClearColumn_function_type( &::ITTable::ClearColumn ) , ( bp::arg("colIndex") ) ); } { //::ITTable::ClearRow typedef void ( ::ITTable::*ClearRow_function_type )( unsigned int const ) ; ITTable_exposer.def( "ClearRow" , ClearRow_function_type( &::ITTable::ClearRow ) , ( bp::arg("rowIndex") ) ); } { //::ITTable::CreateColumn typedef void ( ::ITTable::*CreateColumn_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ITTable_exposer.def( "CreateColumn" , CreateColumn_function_type( &::ITTable::CreateColumn ) , ( bp::arg("atColIndex"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::CreateColumn typedef void ( ::ITTable::*CreateColumn_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > > ) ; ITTable_exposer.def( "CreateColumn" , CreateColumn_function_type( &::ITTable::CreateColumn ) , ( bp::arg("atColIndex"), bp::arg("colBeg"), bp::arg("colEnd") ) ); } { //::ITTable::CreateIndex typedef void ( ::ITTable::*CreateIndex_function_type )( ::std::vector< unsigned int > const &,unsigned int const ) ; ITTable_exposer.def( "CreateIndex" , CreateIndex_function_type( &::ITTable::CreateIndex ) , ( bp::arg("colIndices"), bp::arg("unique")=(unsigned int const)(0) ) ); } { //::ITTable::DeleteColumn typedef void ( ::ITTable::*DeleteColumn_function_type )( ::std::string const & ) ; ITTable_exposer.def( "DeleteColumn" , DeleteColumn_function_type( &::ITTable::DeleteColumn ) , ( bp::arg("colName") ) ); } { //::ITTable::DeleteColumn typedef void ( ::ITTable::*DeleteColumn_function_type )( unsigned int const ) ; ITTable_exposer.def( "DeleteColumn" , DeleteColumn_function_type( &::ITTable::DeleteColumn ) , ( bp::arg("colIndex") ) ); } { //::ITTable::DeleteEntry typedef void ( ::ITTable::*DeleteEntry_function_type )( unsigned int const ) ; ITTable_exposer.def( "DeleteEntry" , DeleteEntry_function_type( &::ITTable::DeleteEntry ) , ( bp::arg("rowIndex") ) ); } { //::ITTable::DeleteIndex typedef void ( ::ITTable::*DeleteIndex_function_type )( unsigned int const ) ; ITTable_exposer.def( "DeleteIndex" , DeleteIndex_function_type( &::ITTable::DeleteIndex ) , ( bp::arg("indexIndex") ) ); } { //::ITTable::DeleteIndexEntry typedef void ( ::ITTable::*DeleteIndexEntry_function_type )( unsigned int const,unsigned int const ) ; ITTable_exposer.def( "DeleteIndexEntry" , DeleteIndexEntry_function_type( &::ITTable::DeleteIndexEntry ) , ( bp::arg("indexIndex"), bp::arg("rowIndex") ) ); } { //::ITTable::DeleteRow typedef void ( ::ITTable::*DeleteRow_function_type )( unsigned int const ) ; ITTable_exposer.def( "DeleteRow" , DeleteRow_function_type( &::ITTable::DeleteRow ) , ( bp::arg("rowIndex") ) ); } { //::ITTable::DeleteRows typedef void ( ::ITTable::*DeleteRows_function_type )( ::std::vector< unsigned int > const & ) ; ITTable_exposer.def( "DeleteRows" , DeleteRows_function_type( &::ITTable::DeleteRows ) , ( bp::arg("rows") ) ); } { //::ITTable::FillColumn typedef void ( ::ITTable::*FillColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ITTable_exposer.def( "FillColumn" , FillColumn_function_type( &::ITTable::FillColumn ) , ( bp::arg("colName"), bp::arg("col") ) ); } { //::ITTable::FillColumn typedef void ( ::ITTable::*FillColumn_function_type )( ::std::vector< std::string > const &,unsigned int const ) ; ITTable_exposer.def( "FillColumn" , FillColumn_function_type( &::ITTable::FillColumn ) , ( bp::arg("col"), bp::arg("colIndex") ) ); } { //::ITTable::FillColumn typedef void ( ::ITTable::*FillColumn_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > > ) ; ITTable_exposer.def( "FillColumn" , FillColumn_function_type( &::ITTable::FillColumn ) , ( bp::arg("colIndex"), bp::arg("colBeg"), bp::arg("colEnd") ) ); } { //::ITTable::FillRow typedef void ( ::ITTable::*FillRow_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ITTable_exposer.def( "FillRow" , FillRow_function_type( &::ITTable::FillRow ) , ( bp::arg("rowIndex"), bp::arg("row") ) ); } { //::ITTable::FindDuplicateRows typedef void ( ::ITTable::*FindDuplicateRows_function_type )( ::std::vector< std::pair > &,::std::vector< std::string > const &,bool const,::ITTable::eSearchDir const ) ; ITTable_exposer.def( "FindDuplicateRows" , FindDuplicateRows_function_type( &::ITTable::FindDuplicateRows ) , ( bp::arg("duplRows"), bp::arg("colNames"), bp::arg("keepDuplRows"), bp::arg("searchDir")=::ITTable::eFORWARD ) ); } { //::ITTable::FindDuplicateRows typedef void ( ::ITTable::*FindDuplicateRows_function_type )( ::std::vector< unsigned int > const &,::std::vector< std::pair > &,bool const,::ITTable::eSearchDir const ) ; ITTable_exposer.def( "FindDuplicateRows" , FindDuplicateRows_function_type( &::ITTable::FindDuplicateRows ) , ( bp::arg("colIndices"), bp::arg("duplRows"), bp::arg("keep"), bp::arg("searchDir")=::ITTable::eFORWARD ) ); } { //::ITTable::FindFirst typedef unsigned int ( ::ITTable::*FindFirst_function_type )( ::std::vector< std::string > const &,::std::vector< unsigned int > const &,unsigned int const ) ; ITTable_exposer.def( "FindFirst" , FindFirst_function_type( &::ITTable::FindFirst ) , ( bp::arg("targets"), bp::arg("colIndices"), bp::arg("indexIndex") ) ); } { //::ITTable::FindIndex typedef int ( ::ITTable::*FindIndex_function_type )( ::std::vector< unsigned int > const & ) ; ITTable_exposer.def( "FindIndex" , FindIndex_function_type( &::ITTable::FindIndex ) , ( bp::arg("colIndices") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const & ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const &,unsigned int const,unsigned int ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName"), bp::arg("fromRowIndex"), bp::arg("toRowIndex") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const &,::std::vector< unsigned int > const & ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName"), bp::arg("rowIndex") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,unsigned int const,unsigned int const,unsigned int ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colIndex"), bp::arg("fromRowIndex"), bp::arg("toRowIndex") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,unsigned int const,::std::vector< unsigned int > const & ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colIndex"), bp::arg("rowIndex") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,unsigned int const ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colIndex") ) ); } { //::ITTable::GetColumn typedef void ( ::ITTable::*GetColumn_function_type )( ::std::vector< std::string > &,unsigned int const,unsigned int const ) ; ITTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ITTable::GetColumn ) , ( bp::arg("col"), bp::arg("colIndex"), bp::arg("indexIndex") ) ); } { //::ITTable::GetDataType typedef unsigned char ( ::ITTable::*GetDataType_function_type )( ::std::string const & ) ; ITTable_exposer.def( "GetDataType" , GetDataType_function_type( &::ITTable::GetDataType ) , ( bp::arg("colName") ) ); } { //::ITTable::GetLastRowIndex typedef unsigned int ( ::ITTable::*GetLastRowIndex_function_type )( ) ; ITTable_exposer.def( "GetLastRowIndex" , GetLastRowIndex_function_type( &::ITTable::GetLastRowIndex ) ); } { //::ITTable::GetNumColumns typedef unsigned int ( ::ITTable::*GetNumColumns_function_type )( ) const; ITTable_exposer.def( "GetNumColumns" , GetNumColumns_function_type( &::ITTable::GetNumColumns ) ); } { //::ITTable::GetNumIndices typedef unsigned int ( ::ITTable::*GetNumIndices_function_type )( ) ; ITTable_exposer.def( "GetNumIndices" , GetNumIndices_function_type( &::ITTable::GetNumIndices ) ); } { //::ITTable::GetNumRows typedef unsigned int ( ::ITTable::*GetNumRows_function_type )( ) const; ITTable_exposer.def( "GetNumRows" , GetNumRows_function_type( &::ITTable::GetNumRows ) ); } { //::ITTable::GetObject typedef int ( ::ITTable::*GetObject_function_type )( ::UInt32,::Serializer * ) ; ITTable_exposer.def( "GetObject" , GetObject_function_type( &::ITTable::GetObject ) , ( bp::arg("index"), bp::arg("ser") ) ); } { //::ITTable::GetOrientation typedef ::ITTable::eOrientation ( ::ITTable::*GetOrientation_function_type )( ) ; ITTable_exposer.def( "GetOrientation" , GetOrientation_function_type( &::ITTable::GetOrientation ) ); } { //::ITTable::GetRow typedef void ( ::ITTable::*GetRow_function_type )( ::std::vector< std::string > &,unsigned int const,::std::string const &,::std::string const & ) ; ITTable_exposer.def( "GetRow" , GetRow_function_type( &::ITTable::GetRow ) , ( bp::arg("row"), bp::arg("rowIndex"), bp::arg("fromColName")=std::basic_string, std::allocator >(), bp::arg("toColName")=std::basic_string, std::allocator >() ) ); } { //::ITTable::GetRow typedef void ( ::ITTable::*GetRow_function_type )( ::std::vector< std::string > &,unsigned int const,unsigned int const,unsigned int ) ; ITTable_exposer.def( "GetRow" , GetRow_function_type( &::ITTable::GetRow ) , ( bp::arg("row"), bp::arg("rowIndex"), bp::arg("fromColIndex"), bp::arg("toColIndex") ) ); } { //::ITTable::GetRow typedef ::std::vector< std::string > const & ( ::ITTable::*GetRow_function_type )( unsigned int const ) ; ITTable_exposer.def( "GetRow" , GetRow_function_type( &::ITTable::GetRow ) , ( bp::arg("rowIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ITTable::InsertColumn typedef void ( ::ITTable::*InsertColumn_function_type )( ::std::string const &,::std::string const &,::std::vector< std::string > const & ) ; ITTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::ITTable::InsertColumn ) , ( bp::arg("colName"), bp::arg("atColName"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::InsertColumn typedef void ( ::ITTable::*InsertColumn_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ITTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::ITTable::InsertColumn ) , ( bp::arg("colIndex"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::InsertColumn typedef void ( ::ITTable::*InsertColumn_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > > ) ; ITTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::ITTable::InsertColumn ) , ( bp::arg("colIndex"), bp::arg("colBeg"), bp::arg("colEnd") ) ); } { //::ITTable::InsertEntry typedef void ( ::ITTable::*InsertEntry_function_type )( unsigned int const ) ; ITTable_exposer.def( "InsertEntry" , InsertEntry_function_type( &::ITTable::InsertEntry ) , ( bp::arg("rowIndex") ) ); } { //::ITTable::InsertIndexEntry typedef void ( ::ITTable::*InsertIndexEntry_function_type )( unsigned int const,unsigned int const ) ; ITTable_exposer.def( "InsertIndexEntry" , InsertIndexEntry_function_type( &::ITTable::InsertIndexEntry ) , ( bp::arg("indexIndex"), bp::arg("rowIndex") ) ); } { //::ITTable::InsertRow typedef unsigned int ( ::ITTable::*InsertRow_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ITTable_exposer.def( "InsertRow" , InsertRow_function_type( &::ITTable::InsertRow ) , ( bp::arg("atRowIndex"), bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ITTable::Read typedef int ( ::ITTable::*Read_function_type )( unsigned int,::Serializer * ) ; ITTable_exposer.def( "Read" , Read_function_type( &::ITTable::Read ) , ( bp::arg("indexInFile"), bp::arg("ser") ) ); } { //::ITTable::RebuildIndex typedef void ( ::ITTable::*RebuildIndex_function_type )( unsigned int const ) ; ITTable_exposer.def( "RebuildIndex" , RebuildIndex_function_type( &::ITTable::RebuildIndex ) , ( bp::arg("indexIndex") ) ); } { //::ITTable::RebuildIndices typedef void ( ::ITTable::*RebuildIndices_function_type )( ) ; ITTable_exposer.def( "RebuildIndices" , RebuildIndices_function_type( &::ITTable::RebuildIndices ) ); } { //::ITTable::Search typedef void ( ::ITTable::*Search_function_type )( ::std::vector< unsigned int > &,::std::vector< std::string > const &,::std::vector< unsigned int > const &,unsigned int const,::ITTable::eSearchType const ) ; ITTable_exposer.def( "Search" , Search_function_type( &::ITTable::Search ) , ( bp::arg("res"), bp::arg("targets"), bp::arg("colIndices"), bp::arg("indexIndex"), bp::arg("searchType")=::ITTable::eEQUAL ) ); } { //::ITTable::Search typedef void ( ::ITTable::*Search_function_type )( ::std::vector< unsigned int > &,::std::string const &,unsigned int const,::ITTable::eSearchType const ) ; ITTable_exposer.def( "Search" , Search_function_type( &::ITTable::Search ) , ( bp::arg("res"), bp::arg("target"), bp::arg("colIndex"), bp::arg("searchType")=::ITTable::eEQUAL ) ); } { //::ITTable::SetFlags typedef void ( ::ITTable::*SetFlags_function_type )( ::std::string const &,unsigned char const ) ; ITTable_exposer.def( "SetFlags" , SetFlags_function_type( &::ITTable::SetFlags ) , ( bp::arg("colName"), bp::arg("flags") ) ); } { //::ITTable::SetFlags typedef int ( ::ITTable::*SetFlags_function_type )( unsigned char const,unsigned int const ) ; ITTable_exposer.def( "SetFlags" , SetFlags_function_type( &::ITTable::SetFlags ) , ( bp::arg("newOpts"), bp::arg("colIndex") ) ); } { //::ITTable::SetSerializer typedef void ( ::ITTable::*SetSerializer_function_type )( ::Serializer * ) ; ITTable_exposer.def( "SetSerializer" , SetSerializer_function_type( &::ITTable::SetSerializer ) , ( bp::arg("ser") ) ); } { //::ITTable::UpdateCell typedef void ( ::ITTable::*UpdateCell_function_type )( unsigned int const,::std::string const &,::std::string const & ) ; ITTable_exposer.def( "UpdateCell" , UpdateCell_function_type( &::ITTable::UpdateCell ) , ( bp::arg("rowIndex"), bp::arg("colName"), bp::arg("value") ) ); } { //::ITTable::UpdateCell typedef int ( ::ITTable::*UpdateCell_function_type )( ::std::string const &,unsigned int const,unsigned int const ) ; ITTable_exposer.def( "UpdateCell" , UpdateCell_function_type( &::ITTable::UpdateCell ) , ( bp::arg("cell"), bp::arg("colIndex"), bp::arg("rowIndex") ) ); } { //::ITTable::UpdateIndex typedef void ( ::ITTable::*UpdateIndex_function_type )( unsigned int const,unsigned int const ) ; ITTable_exposer.def( "UpdateIndex" , UpdateIndex_function_type( &::ITTable::UpdateIndex ) , ( bp::arg("indexIndex"), bp::arg("rowIndex") ) ); } { //::ITTable::ValidateOptions typedef void ( ::ITTable::*ValidateOptions_function_type )( unsigned int ) ; ITTable_exposer.def( "ValidateOptions" , ValidateOptions_function_type( &::ITTable::ValidateOptions ) , ( bp::arg("colIndex") ) ); } { //::ITTable::VerifyColumnsIndices typedef void ( ::ITTable::*VerifyColumnsIndices_function_type )( ::std::vector< unsigned int > const & ) ; ITTable_exposer.def( "VerifyColumnsIndices" , VerifyColumnsIndices_function_type( &::ITTable::VerifyColumnsIndices ) , ( bp::arg("colIndices") ) ); } { //::ITTable::Write typedef int ( ::ITTable::*Write_function_type )( ::Serializer *,int & ) ; ITTable_exposer.def( "Write" , Write_function_type( &::ITTable::Write ) , ( bp::arg("ser"), bp::arg("size") ) ); } { //::ITTable::WriteObject typedef int ( ::ITTable::*WriteObject_function_type )( ::Serializer *,int & ) ; ITTable_exposer.def( "WriteObject" , WriteObject_function_type( &::ITTable::WriteObject ) , ( bp::arg("ser"), bp::arg("size") ) ); } { //::ITTable::operator() typedef ::std::string const & ( ::ITTable::*__call___function_type )( unsigned int const,::std::string const & ) const; ITTable_exposer.def( "__call__" , __call___function_type( &::ITTable::operator() ) , ( bp::arg("rowIndex"), bp::arg("colName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ITTable::operator() typedef ::std::string const & ( ::ITTable::*__call___function_type )( unsigned int const,unsigned int const ) const; ITTable_exposer.def( "__call__" , __call___function_type( &::ITTable::operator() ) , ( bp::arg("rowIndex"), bp::arg("colIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ITTable::operator= typedef ::ITTable & ( ::ITTable::*assign_function_type )( ::ITTable const & ) ; ITTable_exposer.def( "assign" , assign_function_type( &::ITTable::operator= ) , ( bp::arg("inTable") ) , bp::return_self< >() ); } ITTable_exposer.def_readonly( "CASE_INSENSE", ITTable::CASE_INSENSE ); ITTable_exposer.def_readonly( "CASE_SENSE", ITTable::CASE_SENSE ); ITTable_exposer.def_readonly( "DT_INTEGER", ITTable::DT_INTEGER ); ITTable_exposer.def_readonly( "DT_INTEGER_VAL", ITTable::DT_INTEGER_VAL ); ITTable_exposer.def_readonly( "DT_STRING", ITTable::DT_STRING ); ITTable_exposer.def_readonly( "DT_STRING_VAL", ITTable::DT_STRING_VAL ); ITTable_exposer.def_readonly( "W_SPACE_INSENSE", ITTable::W_SPACE_INSENSE ); ITTable_exposer.def_readonly( "W_SPACE_SENSE", ITTable::W_SPACE_SENSE ); ITTable_exposer.def( bp::self_ns::str( bp::self ) ); } { //::ISTable typedef bp::class_< ISTable > ISTable_exposer_t; ISTable_exposer_t ISTable_exposer = ISTable_exposer_t( "ISTable", bp::init< bp::optional< Char::eCompareType > >(( bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); bp::scope ISTable_scope( ISTable_exposer ); bp::enum_< ISTable::eTableDiff>("eTableDiff") .value("eNONE", ISTable::eNONE) .value("eCASE_SENSE", ISTable::eCASE_SENSE) .value("eMORE_COLS", ISTable::eMORE_COLS) .value("eLESS_COLS", ISTable::eLESS_COLS) .value("eCOL_NAMES", ISTable::eCOL_NAMES) .value("eMORE_ROWS", ISTable::eMORE_ROWS) .value("eLESS_ROWS", ISTable::eLESS_ROWS) .value("eCELLS", ISTable::eCELLS) .value("eMISSING", ISTable::eMISSING) .value("eEXTRA", ISTable::eEXTRA) .export_values() ; bp::implicitly_convertible< Char::eCompareType const, ISTable >(); ISTable_exposer.def( bp::init< ITTable::eOrientation, bp::optional< Char::eCompareType > >(( bp::arg("orient"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< std::string const &, bp::optional< Char::eCompareType > >(( bp::arg("name"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< std::string const &, ITTable::eOrientation, bp::optional< Char::eCompareType > >(( bp::arg("name"), bp::arg("orient"), bp::arg("colCaseSense")=::Char::eCASE_SENSITIVE )) ); ISTable_exposer.def( bp::init< ISTable const & >(( bp::arg("inTable") )) ); { //::ISTable::AddColumn typedef void ( ::ISTable::*AddColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ISTable_exposer.def( "AddColumn" , AddColumn_function_type( &::ISTable::AddColumn ) , ( bp::arg("colName"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ISTable::AddRow typedef unsigned int ( ::ISTable::*AddRow_function_type )( ::std::vector< std::string > const & ) ; ISTable_exposer.def( "AddRow" , AddRow_function_type( &::ISTable::AddRow ) , ( bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ISTable::ClearColumn typedef void ( ::ISTable::*ClearColumn_function_type )( ::std::string const & ) ; ISTable_exposer.def( "ClearColumn" , ClearColumn_function_type( &::ISTable::ClearColumn ) , ( bp::arg("colName") ) ); } { //::ISTable::ClearRow typedef void ( ::ISTable::*ClearRow_function_type )( unsigned int const ) ; ISTable_exposer.def( "ClearRow" , ClearRow_function_type( &::ISTable::ClearRow ) , ( bp::arg("rowIndex") ) ); } { //::ISTable::CreateIndex typedef void ( ::ISTable::*CreateIndex_function_type )( ::std::string const &,::std::vector< std::string > const &,unsigned int const ) ; ISTable_exposer.def( "CreateIndex" , CreateIndex_function_type( &::ISTable::CreateIndex ) , ( bp::arg("indexName"), bp::arg("colNames"), bp::arg("unique")=(unsigned int const)(0) ) ); } { //::ISTable::CreateKey typedef void ( ::ISTable::*CreateKey_function_type )( ::std::vector< std::string > const & ) ; ISTable_exposer.def( "CreateKey" , CreateKey_function_type( &::ISTable::CreateKey ) , ( bp::arg("colNames") ) ); } { //::ISTable::DeleteColumn typedef void ( ::ISTable::*DeleteColumn_function_type )( ::std::string const & ) ; ISTable_exposer.def( "DeleteColumn" , DeleteColumn_function_type( &::ISTable::DeleteColumn ) , ( bp::arg("colName") ) ); } { //::ISTable::DeleteIndex typedef void ( ::ISTable::*DeleteIndex_function_type )( ::std::string const & ) ; ISTable_exposer.def( "DeleteIndex" , DeleteIndex_function_type( &::ISTable::DeleteIndex ) , ( bp::arg("indexName") ) ); } { //::ISTable::DeleteKey typedef void ( ::ISTable::*DeleteKey_function_type )( ) ; ISTable_exposer.def( "DeleteKey" , DeleteKey_function_type( &::ISTable::DeleteKey ) ); } { //::ISTable::DeleteRow typedef void ( ::ISTable::*DeleteRow_function_type )( unsigned int const ) ; ISTable_exposer.def( "DeleteRow" , DeleteRow_function_type( &::ISTable::DeleteRow ) , ( bp::arg("rowIndex") ) ); } { //::ISTable::DeleteRows typedef void ( ::ISTable::*DeleteRows_function_type )( ::std::vector< unsigned int > const & ) ; ISTable_exposer.def( "DeleteRows" , DeleteRows_function_type( &::ISTable::DeleteRows ) , ( bp::arg("rows") ) ); } { //::ISTable::FillColumn typedef void ( ::ISTable::*FillColumn_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; ISTable_exposer.def( "FillColumn" , FillColumn_function_type( &::ISTable::FillColumn ) , ( bp::arg("colName"), bp::arg("col") ) ); } { //::ISTable::FillRow typedef void ( ::ISTable::*FillRow_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ISTable_exposer.def( "FillRow" , FillRow_function_type( &::ISTable::FillRow ) , ( bp::arg("rowIndex"), bp::arg("row") ) ); } { //::ISTable::FindDuplicateRows typedef void ( ::ISTable::*FindDuplicateRows_function_type )( ::std::vector< std::pair > &,::std::vector< std::string > const &,bool const,::ITTable::eSearchDir const ) ; ISTable_exposer.def( "FindDuplicateRows" , FindDuplicateRows_function_type( &::ISTable::FindDuplicateRows ) , ( bp::arg("duplRows"), bp::arg("colNames"), bp::arg("keepDuplRows"), bp::arg("searchDir")=ISTable::eFORWARD ) ); } { //::ISTable::FindFirst typedef unsigned int ( ::ISTable::*FindFirst_function_type )( ::std::vector< std::string > const &,::std::vector< std::string > const &,::std::string const & ) ; ISTable_exposer.def( "FindFirst" , FindFirst_function_type( &::ISTable::FindFirst ) , ( bp::arg("targets"), bp::arg("colNames"), bp::arg("indexName")=std::basic_string, std::allocator >() ) ); } { //::ISTable::GetColCaseSense typedef ::Char::eCompareType ( ::ISTable::*GetColCaseSense_function_type )( ) const; ISTable_exposer.def( "GetColCaseSense" , GetColCaseSense_function_type( &::ISTable::GetColCaseSense ) ); } { //::ISTable::GetColumn typedef void ( ::ISTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const & ) ; ISTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ISTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName") ) ); } { //::ISTable::GetColumn typedef void ( ::ISTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const &,unsigned int const,unsigned int ) ; ISTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ISTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName"), bp::arg("fromRowIndex"), bp::arg("toRowIndex") ) ); } { //::ISTable::GetColumn typedef void ( ::ISTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const &,::std::vector< unsigned int > const & ) ; ISTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ISTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName"), bp::arg("rowIndex") ) ); } { //::ISTable::GetColumn typedef void ( ::ISTable::*GetColumn_function_type )( ::std::vector< std::string > &,::std::string const &,::std::string const & ) ; ISTable_exposer.def( "GetColumn" , GetColumn_function_type( &::ISTable::GetColumn ) , ( bp::arg("col"), bp::arg("colName"), bp::arg("indexName") ) ); } { //::ISTable::GetColumnNames typedef ::std::vector< std::string > const & ( ::ISTable::*GetColumnNames_function_type )( ) const; ISTable_exposer.def( "GetColumnNames" , GetColumnNames_function_type( &::ISTable::GetColumnNames ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::GetColumnsIndices typedef void ( ::ISTable::*GetColumnsIndices_function_type )( ::std::vector< unsigned int > &,::std::vector< std::string > const & ) ; ISTable_exposer.def( "GetColumnsIndices" , GetColumnsIndices_function_type( &::ISTable::GetColumnsIndices ) , ( bp::arg("colIndices"), bp::arg("colNames") ) ); } { //::ISTable::GetDataType typedef unsigned char ( ::ISTable::*GetDataType_function_type )( ::std::string const & ) ; ISTable_exposer.def( "GetDataType" , GetDataType_function_type( &::ISTable::GetDataType ) , ( bp::arg("colName") ) ); } { //::ISTable::GetLastRowIndex typedef unsigned int ( ::ISTable::*GetLastRowIndex_function_type )( ) ; ISTable_exposer.def( "GetLastRowIndex" , GetLastRowIndex_function_type( &::ISTable::GetLastRowIndex ) ); } { //::ISTable::GetModified typedef bool ( ::ISTable::*GetModified_function_type )( ) ; ISTable_exposer.def( "GetModified" , GetModified_function_type( &::ISTable::GetModified ) ); } { //::ISTable::GetName typedef ::std::string const & ( ::ISTable::*GetName_function_type )( ) const; ISTable_exposer.def( "GetName" , GetName_function_type( &::ISTable::GetName ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::GetNumColumns typedef unsigned int ( ::ISTable::*GetNumColumns_function_type )( ) const; ISTable_exposer.def( "GetNumColumns" , GetNumColumns_function_type( &::ISTable::GetNumColumns ) ); } { //::ISTable::GetNumIndices typedef unsigned int ( ::ISTable::*GetNumIndices_function_type )( ) ; ISTable_exposer.def( "GetNumIndices" , GetNumIndices_function_type( &::ISTable::GetNumIndices ) ); } { //::ISTable::GetNumRows typedef unsigned int ( ::ISTable::*GetNumRows_function_type )( ) const; ISTable_exposer.def( "GetNumRows" , GetNumRows_function_type( &::ISTable::GetNumRows ) ); } { //::ISTable::GetObject typedef int ( ::ISTable::*GetObject_function_type )( ::UInt32,::Serializer * ) ; ISTable_exposer.def( "GetObject" , GetObject_function_type( &::ISTable::GetObject ) , ( bp::arg("index"), bp::arg("ser") ) ); } { //::ISTable::GetRow typedef void ( ::ISTable::*GetRow_function_type )( ::std::vector< std::string > &,unsigned int const,::std::string const &,::std::string const & ) ; ISTable_exposer.def( "GetRow" , GetRow_function_type( &::ISTable::GetRow ) , ( bp::arg("row"), bp::arg("rowIndex"), bp::arg("fromColName")=std::basic_string, std::allocator >(), bp::arg("toColName")=std::basic_string, std::allocator >() ) ); } { //::ISTable::GetRow typedef ::std::vector< std::string > const & ( ::ISTable::*GetRow_function_type )( unsigned int const ) ; ISTable_exposer.def( "GetRow" , GetRow_function_type( &::ISTable::GetRow ) , ( bp::arg("rowIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::IndexExists typedef bool ( ::ISTable::*IndexExists_function_type )( ::std::string const & ) ; ISTable_exposer.def( "IndexExists" , IndexExists_function_type( &::ISTable::IndexExists ) , ( bp::arg("indexName") ) ); } { //::ISTable::InsertColumn typedef void ( ::ISTable::*InsertColumn_function_type )( ::std::string const &,::std::string const &,::std::vector< std::string > const & ) ; ISTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::ISTable::InsertColumn ) , ( bp::arg("colName"), bp::arg("afColName"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ISTable::InsertRow typedef unsigned int ( ::ISTable::*InsertRow_function_type )( unsigned int const,::std::vector< std::string > const & ) ; ISTable_exposer.def( "InsertRow" , InsertRow_function_type( &::ISTable::InsertRow ) , ( bp::arg("atRowIndex"), bp::arg("row")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::ISTable::IsColumnPresent typedef bool ( ::ISTable::*IsColumnPresent_function_type )( ::std::string const & ) ; ISTable_exposer.def( "IsColumnPresent" , IsColumnPresent_function_type( &::ISTable::IsColumnPresent ) , ( bp::arg("colName") ) ); } { //::ISTable::Merge typedef ::ISTable * ( *Merge_function_type )( ::ISTable &,::ISTable &,unsigned int ); ISTable_exposer.def( "Merge" , Merge_function_type( &::ISTable::Merge ) , ( bp::arg("firstTable"), bp::arg("secondTable"), bp::arg("typeOfMerge")=(unsigned int)(0) ) / undefined call policies / ); } { //::ISTable::PrintDiff typedef bool ( ::ISTable::*PrintDiff_function_type )( ::ISTable & ) ; ISTable_exposer.def( "PrintDiff" , PrintDiff_function_type( &::ISTable::PrintDiff ) , ( bp::arg("inTable") ) ); } { //::ISTable::Read typedef void ( ::ISTable::*Read_function_type )( unsigned int ) ; ISTable_exposer.def( "Read" , Read_function_type( &::ISTable::Read ) , ( bp::arg("indexInFile") ) ); } { //::ISTable::RebuildIndex typedef void ( ::ISTable::*RebuildIndex_function_type )( ::std::string const & ) ; ISTable_exposer.def( "RebuildIndex" , RebuildIndex_function_type( &::ISTable::RebuildIndex ) , ( bp::arg("indexName") ) ); } { //::ISTable::RebuildIndices typedef void ( ::ISTable::*RebuildIndices_function_type )( ) ; ISTable_exposer.def( "RebuildIndices" , RebuildIndices_function_type( &::ISTable::RebuildIndices ) ); } { //::ISTable::RenameColumn typedef void ( ::ISTable::*RenameColumn_function_type )( ::std::string const &,::std::string const & ) ; ISTable_exposer.def( "RenameColumn" , RenameColumn_function_type( &::ISTable::RenameColumn ) , ( bp::arg("oldColName"), bp::arg("newColName") ) ); } { //::ISTable::Search typedef void ( ::ISTable::*Search_function_type )( ::std::vector< unsigned int > &,::std::string const &,::std::string const &,unsigned int const,::ITTable::eSearchDir const,::ITTable::eSearchType const ) ; ISTable_exposer.def( "Search" , Search_function_type( &::ISTable::Search ) , ( bp::arg("res"), bp::arg("target"), bp::arg("colName"), bp::arg("fromRowIndex")=(unsigned int const)(0), bp::arg("searchDir")=ISTable::eFORWARD, bp::arg("searchType")=ISTable::eEQUAL ) ); } { //::ISTable::Search typedef void ( ::ISTable::*Search_function_type )( ::std::vector< unsigned int > &,::std::vector< std::string > const &,::std::vector< std::string > const &,unsigned int const,::ITTable::eSearchDir const,::ITTable::eSearchType const,::std::string const & ) ; ISTable_exposer.def( "Search" , Search_function_type( &::ISTable::Search ) , ( bp::arg("res"), bp::arg("targets"), bp::arg("colNames"), bp::arg("fromRowIndex")=(unsigned int const)(0), bp::arg("searchDir")=ISTable::eFORWARD, bp::arg("searchType")=ISTable::eEQUAL, bp::arg("indexName")=std::basic_string, std::allocator >() ) ); } { //::ISTable::SetFlags typedef void ( ::ISTable::*SetFlags_function_type )( ::std::string const &,unsigned char const ) ; ISTable_exposer.def( "SetFlags" , SetFlags_function_type( &::ISTable::SetFlags ) , ( bp::arg("colName"), bp::arg("flags") ) ); } { //::ISTable::SetIntersect typedef void ( *SetIntersect_function_type )( ::std::vector< unsigned int > const &,::std::vector< unsigned int > const &,::std::vector< unsigned int > & ); ISTable_exposer.def( "SetIntersect" , SetIntersect_function_type( &::ISTable::SetIntersect ) , ( bp::arg("a"), bp::arg("b"), bp::arg("ret") ) ); } { //::ISTable::SetModified typedef void ( ::ISTable::*SetModified_function_type )( bool const ) ; ISTable_exposer.def( "SetModified" , SetModified_function_type( &::ISTable::SetModified ) , ( bp::arg("modified") ) ); } { //::ISTable::SetName typedef void ( ::ISTable::*SetName_function_type )( ::std::string const & ) ; ISTable_exposer.def( "SetName" , SetName_function_type( &::ISTable::SetName ) , ( bp::arg("name") ) ); } { //::ISTable::SetSerializer typedef void ( ::ISTable::*SetSerializer_function_type )( ::Serializer * ) ; ISTable_exposer.def( "SetSerializer" , SetSerializer_function_type( &::ISTable::SetSerializer ) , ( bp::arg("ser") ) ); } { //::ISTable::SetUnion typedef void ( *SetUnion_function_type )( ::std::vector< unsigned int > const &,::std::vector< unsigned int > const &,::std::vector< unsigned int > & ); ISTable_exposer.def( "SetUnion" , SetUnion_function_type( &::ISTable::SetUnion ) , ( bp::arg("a"), bp::arg("b"), bp::arg("ret") ) ); } { //::ISTable::UpdateCell typedef void ( ::ISTable::*UpdateCell_function_type )( unsigned int const,::std::string const &,::std::string const & ) ; ISTable_exposer.def( "UpdateCell" , UpdateCell_function_type( &::ISTable::UpdateCell ) , ( bp::arg("rowIndex"), bp::arg("colName"), bp::arg("value") ) ); } { //::ISTable::UpdateIndex typedef void ( ::ISTable::*UpdateIndex_function_type )( ::std::string const &,unsigned int const ) ; ISTable_exposer.def( "UpdateIndex" , UpdateIndex_function_type( &::ISTable::UpdateIndex ) , ( bp::arg("indexName"), bp::arg("rowIndex") ) ); } { //::ISTable::Write typedef int ( ::ISTable::*Write_function_type )( ) ; ISTable_exposer.def( "Write" , Write_function_type( &::ISTable::Write ) ); } { //::ISTable::WriteObject typedef int ( ::ISTable::*WriteObject_function_type )( ::Serializer *,int & ) ; ISTable_exposer.def( "WriteObject" , WriteObject_function_type( &::ISTable::WriteObject ) , ( bp::arg("ser"), bp::arg("size") ) ); } { //::ISTable::operator() typedef ::std::string const & ( ::ISTable::*__call___function_type )( unsigned int const,::std::string const & ) const; ISTable_exposer.def( "__call__" , __call___function_type( &::ISTable::operator() ) , ( bp::arg("rowIndex"), bp::arg("colName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::ISTable::operator= typedef ::ISTable & ( ::ISTable::*assign_function_type )( ::ISTable const & ) ; ISTable_exposer.def( "assign" , assign_function_type( &::ISTable::operator= ) , ( bp::arg("inTable") ) , bp::return_self< >() ); } ISTable_exposer.def( bp::self == bp::self ); ISTable_exposer.def_readonly( "CASE_INSENSE", ISTable::CASE_INSENSE ); ISTable_exposer.def_readonly( "CASE_SENSE", ISTable::CASE_SENSE ); ISTable_exposer.def_readonly( "DT_INTEGER", ISTable::DT_INTEGER ); ISTable_exposer.def_readonly( "DT_INTEGER_VAL", ISTable::DT_INTEGER_VAL ); ISTable_exposer.def_readonly( "DT_STRING", ISTable::DT_STRING ); ISTable_exposer.def_readonly( "DT_STRING_VAL", ISTable::DT_STRING_VAL ); ISTable_exposer.def_readonly( "W_SPACE_INSENSE", ISTable::W_SPACE_INSENSE ); ISTable_exposer.def_readonly( "W_SPACE_SENSE", ISTable::W_SPACE_SENSE ); ISTable_exposer.def_readonly( "eBACKWARD", ISTable::eBACKWARD ); ISTable_exposer.def_readonly( "eCOLUMN_WISE", ISTable::eCOLUMN_WISE ); ISTable_exposer.def_readonly( "eEQUAL", ISTable::eEQUAL ); ISTable_exposer.def_readonly( "eFORWARD", ISTable::eFORWARD ); ISTable_exposer.def_readonly( "eGREATER_THAN", ISTable::eGREATER_THAN ); ISTable_exposer.def_readonly( "eGREATER_THAN_OR_EQUAL", ISTable::eGREATER_THAN_OR_EQUAL ); ISTable_exposer.def_readonly( "eLESS_THAN", ISTable::eLESS_THAN ); ISTable_exposer.def_readonly( "eLESS_THAN_OR_EQUAL", ISTable::eLESS_THAN_OR_EQUAL ); ISTable_exposer.def_readonly( "eROW_WISE", ISTable::eROW_WISE ); ISTable_exposer.staticmethod( "Merge" ); ISTable_exposer.staticmethod( "SetIntersect" ); ISTable_exposer.staticmethod( "SetUnion" ); ISTable_exposer.def( bp::self_ns::str( bp::self ) ); } { //::TTable typedef bp::class_< TTable > TTable_exposer_t; TTable_exposer_t TTable_exposer = TTable_exposer_t( "TTable", bp::init< >() ); bp::scope TTable_scope( TTable_exposer ); TTable_exposer.def( bp::init< TTable const & >(( bp::arg("inTable") )) ); { //::TTable::AddColumn typedef unsigned int ( ::TTable::*AddColumn_function_type )( ::std::vector< std::string > const & ) ; TTable_exposer.def( "AddColumn" , AddColumn_function_type( &::TTable::AddColumn ) , ( bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::TTable::AddTuple typedef unsigned int ( ::TTable::*AddTuple_function_type )( ::std::vector< std::string > const & ) ; TTable_exposer.def( "AddTuple" , AddTuple_function_type( &::TTable::AddTuple ) , ( bp::arg("tuple")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::TTable::Clear typedef void ( ::TTable::*Clear_function_type )( ) ; TTable_exposer.def( "Clear" , Clear_function_type( &::TTable::Clear ) ); } { //::TTable::ClearColumn typedef void ( ::TTable::*ClearColumn_function_type )( unsigned int const ) ; TTable_exposer.def( "ClearColumn" , ClearColumn_function_type( &::TTable::ClearColumn ) , ( bp::arg("colIndex") ) ); } { //::TTable::ClearTuple typedef void ( ::TTable::*ClearTuple_function_type )( unsigned int const ) ; TTable_exposer.def( "ClearTuple" , ClearTuple_function_type( &::TTable::ClearTuple ) , ( bp::arg("tupleIndex") ) ); } { //::TTable::DeleteColumn typedef void ( ::TTable::*DeleteColumn_function_type )( unsigned int const ) ; TTable_exposer.def( "DeleteColumn" , DeleteColumn_function_type( &::TTable::DeleteColumn ) , ( bp::arg("colIndex") ) ); } { //::TTable::DeleteTuple typedef void ( ::TTable::*DeleteTuple_function_type )( unsigned int const ) ; TTable_exposer.def( "DeleteTuple" , DeleteTuple_function_type( &::TTable::DeleteTuple ) , ( bp::arg("tupleIndex") ) ); } { //::TTable::FillColumn typedef void ( ::TTable::*FillColumn_function_type )( unsigned int const,::std::vector< std::string > const &,unsigned int const ) ; TTable_exposer.def( "FillColumn" , FillColumn_function_type( &::TTable::FillColumn ) , ( bp::arg("colIndex"), bp::arg("col"), bp::arg("fromTupleIndex")=(unsigned int const)(0) ) ); } { //::TTable::FillColumn typedef void ( ::TTable::*FillColumn_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,unsigned int const ) ; TTable_exposer.def( "FillColumn" , FillColumn_function_type( &::TTable::FillColumn ) , ( bp::arg("colIndex"), bp::arg("colBeg"), bp::arg("colEnd"), bp::arg("fromTupleIndex")=(unsigned int const)(0) ) ); } { //::TTable::FillTuple typedef void ( ::TTable::*FillTuple_function_type )( unsigned int const,::std::vector< std::string > const &,unsigned int const ) ; TTable_exposer.def( "FillTuple" , FillTuple_function_type( &::TTable::FillTuple ) , ( bp::arg("tupleIndex"), bp::arg("tuple"), bp::arg("fromColIndex")=(unsigned int const)(0) ) ); } { //::TTable::GetColumn typedef void ( ::TTable::*GetColumn_function_type )( ::std::vector< std::string > &,unsigned int const,unsigned int const,unsigned int ) ; TTable_exposer.def( "GetColumn" , GetColumn_function_type( &::TTable::GetColumn ) , ( bp::arg("col"), bp::arg("colIndex"), bp::arg("fromTupleIndex"), bp::arg("toTupleIndex") ) ); } { //::TTable::GetNumColumns typedef unsigned int ( ::TTable::*GetNumColumns_function_type )( ) const; TTable_exposer.def( "GetNumColumns" , GetNumColumns_function_type( &::TTable::GetNumColumns ) ); } { //::TTable::GetNumTuples typedef unsigned int ( ::TTable::*GetNumTuples_function_type )( ) const; TTable_exposer.def( "GetNumTuples" , GetNumTuples_function_type( &::TTable::GetNumTuples ) ); } { //::TTable::GetTuple typedef void ( ::TTable::*GetTuple_function_type )( ::std::vector< std::string > &,unsigned int const,unsigned int const,unsigned int ) ; TTable_exposer.def( "GetTuple" , GetTuple_function_type( &::TTable::GetTuple ) , ( bp::arg("tuple"), bp::arg("tupleIndex"), bp::arg("fromColIndex"), bp::arg("toColIndex") ) ); } { //::TTable::GetTuple typedef ::std::vector< std::string > const & ( ::TTable::*GetTuple_function_type )( unsigned int const ) ; TTable_exposer.def( "GetTuple" , GetTuple_function_type( &::TTable::GetTuple ) , ( bp::arg("tupleIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::TTable::InsertColumn typedef unsigned int ( ::TTable::*InsertColumn_function_type )( unsigned int const,::std::vector< std::string > const & ) ; TTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::TTable::InsertColumn ) , ( bp::arg("atColIndex"), bp::arg("col")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::TTable::InsertColumn typedef void ( ::TTable::*InsertColumn_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > > ) ; TTable_exposer.def( "InsertColumn" , InsertColumn_function_type( &::TTable::InsertColumn ) , ( bp::arg("atColIndex"), bp::arg("colBeg"), bp::arg("colEnd") ) ); } { //::TTable::InsertTuple typedef void ( ::TTable::*InsertTuple_function_type )( unsigned int const,::std::vector< std::string > const & ) ; TTable_exposer.def( "InsertTuple" , InsertTuple_function_type( &::TTable::InsertTuple ) , ( bp::arg("tupleIndex"), bp::arg("tuple")=std::vector, std::allocator >, std::allocator, std::allocator > > >(0ul, ((const std::basic_string, std::allocator >&)((const std::basic_string, std::allocator >*)(& std::basic_string, std::allocator >()))), ((const std::allocator, std::allocator > >&)((const std::allocator, std::allocator > >*)(& std::allocator, std::allocator > >())))) ) ); } { //::TTable::InsertTuple typedef void ( ::TTable::*InsertTuple_function_type )( unsigned int const,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > >,::__gnu_cxx::__normal_iterator< const std::basic_string< char, std::char_traits< char >, std::allocator< char > >, std::vector< std::string > > ) ; TTable_exposer.def( "InsertTuple" , InsertTuple_function_type( &::TTable::InsertTuple ) , ( bp::arg("tupleIndex"), bp::arg("tupleBeg"), bp::arg("tupleEnd") ) ); } { //::TTable::Read typedef int ( ::TTable::*Read_function_type )( ::UInt32,::Serializer * ) ; TTable_exposer.def( "Read" , Read_function_type( &::TTable::Read ) , ( bp::arg("index"), bp::arg("ser") ) ); } { //::TTable::Write typedef int ( ::TTable::*Write_function_type )( ::Serializer *,unsigned int & ) ; TTable_exposer.def( "Write" , Write_function_type( &::TTable::Write ) , ( bp::arg("ser"), bp::arg("size") ) ); } { //::TTable::operator() typedef ::std::string & ( ::TTable::*__call___function_type )( unsigned int const,unsigned int const ) ; TTable_exposer.def( "__call__" , __call___function_type( &::TTable::operator() ) , ( bp::arg("tupleIndex"), bp::arg("colIndex") ) / undefined call policies / ); } { //::TTable::operator() typedef ::std::string const & ( ::TTable::*__call___function_type )( unsigned int const,unsigned int const ) const; TTable_exposer.def( "__call__" , __call___function_type( &::TTable::operator() ) , ( bp::arg("tupleIndex"), bp::arg("colIndex") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::TTable::operator= typedef ::TTable & ( ::TTable::*assign_function_type )( ::TTable const & ) ; TTable_exposer.def( "assign" , assign_function_type( &::TTable::operator= ) , ( bp::arg("inTable") ) , bp::return_self< >() ); } TTable_exposer.def( bp::self_ns::str( bp::self ) ); } bp::scope().attr("ADD_UPDATE_NULL") = ADD_UPDATE_NULL; bp::scope().attr("ASSERT_NULL_DATA_POINTER") = ASSERT_NULL_DATA_POINTER; bp::scope().attr("ASSERT_WARNING") = ASSERT_WARNING; bp::scope().attr("COLUMN_NAME_NOT_FOUND") = COLUMN_NAME_NOT_FOUND; bp::scope().attr("COLUMN_OUT_OF_BOUNDS") = COLUMN_OUT_OF_BOUNDS; bp::scope().attr("DELETED_ROW") = DELETED_ROW; bp::scope().attr("DOUBLE_CONVERSION_ERROR") = DOUBLE_CONVERSION_ERROR; bp::scope().attr("DUPLICATE_ROW") = DUPLICATE_ROW; bp::scope().attr("ERROR_NO_FILE_NAVIGATOR") = ERROR_NO_FILE_NAVIGATOR; bp::scope().attr("INDEX_CORRUPTED") = INDEX_CORRUPTED; bp::scope().attr("INDEX_NAME_NOT_FOUND") = INDEX_NAME_NOT_FOUND; bp::scope().attr("INTEGER_CONVERSION_ERROR") = INTEGER_CONVERSION_ERROR; bp::scope().attr("INTERNAL_INCONSISTENCY_ERROR") = INTERNAL_INCONSISTENCY_ERROR; bp::scope().attr("KEY_ERROR") = KEY_ERROR; bp::scope().attr("NEW_COLUMN_LENGTH_ZERO") = NEW_COLUMN_LENGTH_ZERO; bp::scope().attr("NOT_A_DATATYPE_ERROR") = NOT_A_DATATYPE_ERROR; bp::scope().attr("NOT_FOUND") = NOT_FOUND; bp::scope().attr("NO_APPROPRIATE_INDEX") = NO_APPROPRIATE_INDEX; bp::scope().attr("NO_TABLE_ERROR") = NO_TABLE_ERROR; bp::scope().attr("NO_TREE_ON_COLUMN") = NO_TREE_ON_COLUMN; bp::scope().attr("NULL_COMPARISON") = NULL_COMPARISON; bp::scope().attr("NULL_SEARCH_LIST") = NULL_SEARCH_LIST; bp::scope().attr("REGEX_COMPILE_FAILED") = REGEX_COMPILE_FAILED; bp::scope().attr("ROW_OUT_OF_BOUNDS") = ROW_OUT_OF_BOUNDS; bp::scope().attr("SOME_COLUMN_NAMES_NOT_FOUND") = SOME_COLUMN_NAMES_NOT_FOUND; bp::scope().attr("TABLE_NOT_FOUND") = TABLE_NOT_FOUND; bp::scope().attr("TABLE_WARNING") = TABLE_WARNING; } #endif core-wrapper-v1.005-prod-src/wrapper/src/DictDataInfoPyWrap.C0000644007671600274300000004772312231222102024113 0ustar vladimirrcsbdev#include "boost/python.hpp" #include #include #include "DictDataInfo.h" namespace bp = boost::python; struct DictDataInfo_wrapper : DictDataInfo, bp::wrapper< DictDataInfo > { DictDataInfo_wrapper(::DictObjCont const & dictObjCont ) : DictDataInfo( boost::ref(dictObjCont) ) , bp::wrapper< DictDataInfo >(){ // constructor } virtual void GetCatItemsNames( ::std::vector< std::string > & itemsNames, ::std::string const & catName ) { if( bp::override func_GetCatItemsNames = this->get_override( "GetCatItemsNames" ) ) func_GetCatItemsNames( boost::ref(itemsNames), catName ); else this->DictDataInfo::GetCatItemsNames( boost::ref(itemsNames), catName ); } void default_GetCatItemsNames( ::std::vector< std::string > & itemsNames, ::std::string const & catName ) { DictDataInfo::GetCatItemsNames( boost::ref(itemsNames), catName ); } virtual void GetParentCifItems( ::std::vector< std::string > & parCifItems, ::std::string const & cifItemName ) { if( bp::override func_GetParentCifItems = this->get_override( "GetParentCifItems" ) ) func_GetParentCifItems( boost::ref(parCifItems), cifItemName ); else this->DictDataInfo::GetParentCifItems( boost::ref(parCifItems), cifItemName ); } void default_GetParentCifItems( ::std::vector< std::string > & parCifItems, ::std::string const & cifItemName ) { DictDataInfo::GetParentCifItems( boost::ref(parCifItems), cifItemName ); } virtual void GetVersion( ::std::string & version ) { if( bp::override func_GetVersion = this->get_override( "GetVersion" ) ) func_GetVersion( version ); else this->DictDataInfo::GetVersion( version ); } void default_GetVersion( ::std::string & version ) { DictDataInfo::GetVersion( version ); } virtual bool IsCatDefined( ::std::string const & catName ) const { if( bp::override func_IsCatDefined = this->get_override( "IsCatDefined" ) ) return func_IsCatDefined( catName ); else return this->DictDataInfo::IsCatDefined( catName ); } bool default_IsCatDefined( ::std::string const & catName ) const { return DictDataInfo::IsCatDefined( catName ); } virtual bool IsItemDefined( ::std::string const & itemName ) { if( bp::override func_IsItemDefined = this->get_override( "IsItemDefined" ) ) return func_IsItemDefined( itemName ); else return this->DictDataInfo::IsItemDefined( itemName ); } bool default_IsItemDefined( ::std::string const & itemName ) { return DictDataInfo::IsItemDefined( itemName ); } virtual bool AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_AreAllKeyItems = this->get_override( "AreAllKeyItems" ) ) return func_AreAllKeyItems( catName, boost::ref(attribsNames) ); else return this->DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } bool default_AreAllKeyItems( ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { return DataInfo::AreAllKeyItems( catName, boost::ref(attribsNames) ); } virtual void GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { if( bp::override func_GetItemsTypes = this->get_override( "GetItemsTypes" ) ) func_GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); else this->DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } void default_GetItemsTypes( ::std::vector< eTypeCode > & attribsTypes, ::std::string const & catName, ::std::vector< std::string > const & attribsNames ) { DataInfo::GetItemsTypes( boost::ref(attribsTypes), catName, boost::ref(attribsNames) ); } virtual bool IsItemMandatory( ::std::string const & itemName ) { if( bp::override func_IsItemMandatory = this->get_override( "IsItemMandatory" ) ) return func_IsItemMandatory( itemName ); else return this->DataInfo::IsItemMandatory( itemName ); } bool default_IsItemMandatory( ::std::string const & itemName ) { return DataInfo::IsItemMandatory( itemName ); } virtual bool IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { if( bp::override func_IsKeyItem = this->get_override( "IsKeyItem" ) ) return func_IsKeyItem( catName, attribName, compareType ); else return this->DataInfo::IsKeyItem( catName, attribName, compareType ); } bool default_IsKeyItem( ::std::string const & catName, ::std::string const & attribName, ::Char::eCompareType const compareType=::Char::eCASE_SENSITIVE ) { return DataInfo::IsKeyItem( catName, attribName, compareType ); } virtual bool IsSimpleDataType( ::std::string const & itemName ) { if( bp::override func_IsSimpleDataType = this->get_override( "IsSimpleDataType" ) ) return func_IsSimpleDataType( itemName ); else return this->DataInfo::IsSimpleDataType( itemName ); } bool default_IsSimpleDataType( ::std::string const & itemName ) { return DataInfo::IsSimpleDataType( itemName ); } virtual bool IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_IsUnknownValueAllowed = this->get_override( "IsUnknownValueAllowed" ) ) return func_IsUnknownValueAllowed( catName, attribName ); else return this->DataInfo::IsUnknownValueAllowed( catName, attribName ); } bool default_IsUnknownValueAllowed( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::IsUnknownValueAllowed( catName, attribName ); } virtual bool MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_MustConvertItem = this->get_override( "MustConvertItem" ) ) return func_MustConvertItem( catName, attribName ); else return this->DataInfo::MustConvertItem( catName, attribName ); } bool default_MustConvertItem( ::std::string const & catName, ::std::string const & attribName ) { return DataInfo::MustConvertItem( catName, attribName ); } virtual void StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { if( bp::override func_StandardizeEnumItem = this->get_override( "StandardizeEnumItem" ) ) func_StandardizeEnumItem( value, catName, attribName ); else this->DataInfo::StandardizeEnumItem( value, catName, attribName ); } void default_StandardizeEnumItem( ::std::string & value, ::std::string const & catName, ::std::string const & attribName ) { DataInfo::StandardizeEnumItem( value, catName, attribName ); } virtual ::eTypeCode _GetDataType( ::std::string const & itemName ) { if( bp::override func__GetDataType = this->get_override( "_GetDataType" ) ) return func__GetDataType( itemName ); else return this->DataInfo::_GetDataType( itemName ); } ::eTypeCode default__GetDataType( ::std::string const & itemName ) { return DataInfo::_GetDataType( itemName ); } }; void InitDictDataInfoPyWrapper() { { //::DictDataInfo typedef bp::class_< DictDataInfo_wrapper, bp::bases< DataInfo >, boost::noncopyable > DictDataInfo_exposer_t; DictDataInfo_exposer_t DictDataInfo_exposer = DictDataInfo_exposer_t( "DictDataInfo", bp::init< DictObjCont const & >(( bp::arg("dictObjCont") )) ); bp::scope DictDataInfo_scope( DictDataInfo_exposer ); bp::implicitly_convertible< DictObjCont const &, DictDataInfo >(); { //::DictDataInfo::GetCatAttribute typedef ::std::vector< std::string > const & ( ::DictDataInfo::*GetCatAttribute_function_type )( ::std::string const &,::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "GetCatAttribute" , GetCatAttribute_function_type(&::DictDataInfo::GetCatAttribute) , ( bp::arg("catName"), bp::arg("refCatName"), bp::arg("refAttrName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::DictDataInfo::GetCatItemsNames typedef void ( ::DictDataInfo::*GetCatItemsNames_function_type )( ::std::vector< std::string > &,::std::string const & ) ; typedef void ( DictDataInfo_wrapper::*default_GetCatItemsNames_function_type )( ::std::vector< std::string > &,::std::string const & ) ; DictDataInfo_exposer.def( "GetCatItemsNames" , GetCatItemsNames_function_type(&::DictDataInfo::GetCatItemsNames) , default_GetCatItemsNames_function_type(&DictDataInfo_wrapper::default_GetCatItemsNames) , ( bp::arg("itemsNames"), bp::arg("catName") ) ); } { //::DictDataInfo::GetCatKeys typedef ::std::vector< std::string > const & ( ::DictDataInfo::*GetCatKeys_function_type )( ::std::string const & ) ; DictDataInfo_exposer.def( "GetCatKeys" , GetCatKeys_function_type(&::DictDataInfo::GetCatKeys) , ( bp::arg("catName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::DictDataInfo::GetCatNames typedef ::std::vector< std::string > const & ( ::DictDataInfo::*GetCatNames_function_type )( ) ; DictDataInfo_exposer.def( "GetCatNames" , GetCatNames_function_type(&::DictDataInfo::GetCatNames) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::DictDataInfo::GetItemAttribute typedef ::std::vector< std::string > const & ( ::DictDataInfo::*GetItemAttribute_function_type )( ::std::string const &,::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "GetItemAttribute" , GetItemAttribute_function_type(&::DictDataInfo::GetItemAttribute) , ( bp::arg("itemName"), bp::arg("refCatName"), bp::arg("refAttrName") ) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::DictDataInfo::GetItemsNames typedef ::std::vector< std::string > const & ( ::DictDataInfo::*GetItemsNames_function_type )( ) ; DictDataInfo_exposer.def( "GetItemsNames" , GetItemsNames_function_type(&::DictDataInfo::GetItemsNames) , bp::return_value_policy< bp::copy_const_reference >() ); } { //::DictDataInfo::GetParentCifItems typedef void ( ::DictDataInfo::*GetParentCifItems_function_type )( ::std::vector< std::string > &,::std::string const & ) ; typedef void ( DictDataInfo_wrapper::*default_GetParentCifItems_function_type )( ::std::vector< std::string > &,::std::string const & ) ; DictDataInfo_exposer.def( "GetParentCifItems" , GetParentCifItems_function_type(&::DictDataInfo::GetParentCifItems) , default_GetParentCifItems_function_type(&DictDataInfo_wrapper::default_GetParentCifItems) , ( bp::arg("parCifItems"), bp::arg("cifItemName") ) ); } { //::DictDataInfo::GetVersion typedef void ( ::DictDataInfo::*GetVersion_function_type )( ::std::string & ) ; typedef void ( DictDataInfo_wrapper::*default_GetVersion_function_type )( ::std::string & ) ; DictDataInfo_exposer.def( "GetVersion" , GetVersion_function_type(&::DictDataInfo::GetVersion) , default_GetVersion_function_type(&DictDataInfo_wrapper::default_GetVersion) , ( bp::arg("version") ) ); } { //::DictDataInfo::IsCatDefined typedef bool ( ::DictDataInfo::*IsCatDefined_function_type )( ::std::string const & ) const; typedef bool ( DictDataInfo_wrapper::*default_IsCatDefined_function_type )( ::std::string const & ) const; DictDataInfo_exposer.def( "IsCatDefined" , IsCatDefined_function_type(&::DictDataInfo::IsCatDefined) , default_IsCatDefined_function_type(&DictDataInfo_wrapper::default_IsCatDefined) , ( bp::arg("catName") ) ); } { //::DictDataInfo::IsItemDefined typedef bool ( ::DictDataInfo::*IsItemDefined_function_type )( ::std::string const & ) ; typedef bool ( DictDataInfo_wrapper::*default_IsItemDefined_function_type )( ::std::string const & ) ; DictDataInfo_exposer.def( "IsItemDefined" , IsItemDefined_function_type(&::DictDataInfo::IsItemDefined) , default_IsItemDefined_function_type(&DictDataInfo_wrapper::default_IsItemDefined) , ( bp::arg("itemName") ) ); } { //::DataInfo::AreAllKeyItems typedef bool ( ::DataInfo::*AreAllKeyItems_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; typedef bool ( DictDataInfo_wrapper::*default_AreAllKeyItems_function_type )( ::std::string const &,::std::vector< std::string > const & ) ; DictDataInfo_exposer.def( "AreAllKeyItems" , AreAllKeyItems_function_type(&::DataInfo::AreAllKeyItems) , default_AreAllKeyItems_function_type(&DictDataInfo_wrapper::default_AreAllKeyItems) , ( bp::arg("catName"), bp::arg("attribsNames") ) ); } { //::DataInfo::GetItemsTypes typedef void ( ::DataInfo::*GetItemsTypes_function_type )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) ; typedef void ( DictDataInfo_wrapper::*default_GetItemsTypes_function_type )( ::std::vector< eTypeCode > &,::std::string const &,::std::vector< std::string > const & ) ; DictDataInfo_exposer.def( "GetItemsTypes" , GetItemsTypes_function_type(&::DataInfo::GetItemsTypes) , default_GetItemsTypes_function_type(&DictDataInfo_wrapper::default_GetItemsTypes) , ( bp::arg("attribsTypes"), bp::arg("catName"), bp::arg("attribsNames") ) ); } { //::DataInfo::IsItemMandatory typedef bool ( ::DataInfo::*IsItemMandatory_function_type )( ::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "IsItemMandatory" , IsItemMandatory_function_type( &::DataInfo::IsItemMandatory ) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::IsItemMandatory typedef bool ( ::DataInfo::*IsItemMandatory_function_type )( ::std::string const & ) ; typedef bool ( DictDataInfo_wrapper::*default_IsItemMandatory_function_type )( ::std::string const & ) ; DictDataInfo_exposer.def( "IsItemMandatory" , IsItemMandatory_function_type(&::DataInfo::IsItemMandatory) , default_IsItemMandatory_function_type(&DictDataInfo_wrapper::default_IsItemMandatory) , ( bp::arg("itemName") ) ); } { //::DataInfo::IsKeyItem typedef bool ( ::DataInfo::*IsKeyItem_function_type )( ::std::string const &,::std::string const &,::Char::eCompareType const ) ; typedef bool ( DictDataInfo_wrapper::*default_IsKeyItem_function_type )( ::std::string const &,::std::string const &,::Char::eCompareType const ) ; DictDataInfo_exposer.def( "IsKeyItem" , IsKeyItem_function_type(&::DataInfo::IsKeyItem) , default_IsKeyItem_function_type(&DictDataInfo_wrapper::default_IsKeyItem) , ( bp::arg("catName"), bp::arg("attribName"), bp::arg("compareType")=::Char::eCASE_SENSITIVE ) ); } { //::DataInfo::IsSimpleDataType typedef bool ( ::DataInfo::*IsSimpleDataType_function_type )( ::std::string const & ) ; typedef bool ( DictDataInfo_wrapper::*default_IsSimpleDataType_function_type )( ::std::string const & ) ; DictDataInfo_exposer.def( "IsSimpleDataType" , IsSimpleDataType_function_type(&::DataInfo::IsSimpleDataType) , default_IsSimpleDataType_function_type(&DictDataInfo_wrapper::default_IsSimpleDataType) , ( bp::arg("itemName") ) ); } { //::DataInfo::IsUnknownValueAllowed typedef bool ( ::DataInfo::*IsUnknownValueAllowed_function_type )( ::std::string const &,::std::string const & ) ; typedef bool ( DictDataInfo_wrapper::*default_IsUnknownValueAllowed_function_type )( ::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "IsUnknownValueAllowed" , IsUnknownValueAllowed_function_type(&::DataInfo::IsUnknownValueAllowed) , default_IsUnknownValueAllowed_function_type(&DictDataInfo_wrapper::default_IsUnknownValueAllowed) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::MustConvertItem typedef bool ( ::DataInfo::*MustConvertItem_function_type )( ::std::string const &,::std::string const & ) ; typedef bool ( DictDataInfo_wrapper::*default_MustConvertItem_function_type )( ::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "MustConvertItem" , MustConvertItem_function_type(&::DataInfo::MustConvertItem) , default_MustConvertItem_function_type(&DictDataInfo_wrapper::default_MustConvertItem) , ( bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::StandardizeEnumItem typedef void ( ::DataInfo::*StandardizeEnumItem_function_type )( ::std::string &,::std::string const &,::std::string const & ) ; typedef void ( DictDataInfo_wrapper::*default_StandardizeEnumItem_function_type )( ::std::string &,::std::string const &,::std::string const & ) ; DictDataInfo_exposer.def( "StandardizeEnumItem" , StandardizeEnumItem_function_type(&::DataInfo::StandardizeEnumItem) , default_StandardizeEnumItem_function_type(&DictDataInfo_wrapper::default_StandardizeEnumItem) , ( bp::arg("value"), bp::arg("catName"), bp::arg("attribName") ) ); } { //::DataInfo::_GetDataType typedef ::eTypeCode ( ::DataInfo::*_GetDataType_function_type )( ::std::string const & ) ; typedef ::eTypeCode ( DictDataInfo_wrapper::*default__GetDataType_function_type )( ::std::string const & ) ; DictDataInfo_exposer.def( "_GetDataType" , _GetDataType_function_type(&::DataInfo::_GetDataType) , default__GetDataType_function_type(&DictDataInfo_wrapper::default__GetDataType) , ( bp::arg("itemName") ) ); } } } core-wrapper-v1.005-prod-src/wrapper/src/RcsbFilePyWrap.C0000644007671600274300000000070512231222102023300 0ustar vladimirrcsbdev#include "boost/python.hpp" #include "Serializer.h" namespace bp = boost::python; void InitRcsbFilePyWrapper() { // VLAD - This should be moved to RcsbFile class bp::enum_< eFileMode>("eFileMode") .value("NO_MODE", NO_MODE) .value("READ_MODE", READ_MODE) .value("CREATE_MODE", CREATE_MODE) .value("UPDATE_MODE", UPDATE_MODE) .value("VIRTUAL_MODE", VIRTUAL_MODE) .export_values() ; } core-wrapper-v1.005-prod-src/wrapper/obj/0000755007671600274300000000000012231222117020327 5ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/wrapper/__init__.py0000644007671600274300000000000012231222102021646 0ustar vladimirrcsbdevcore-wrapper-v1.005-prod-src/wrapper/build.sh0000755007671600274300000000251112231222102021204 0ustar vladimirrcsbdev#!/bin/csh -f # # Simple example of creating a Boost Python wrapper - JDW May 1, 2009 - # # Assign the path to your local Python include directory - set MY_PYTHON_INCLUDE = "/opt/python/include/python2.5" # # Assign the paths to the BOOST include files and BOOST Python shared library. # set MY_BOOST_INCLUDE = "/apps/boost/include/boost-1_38" set MY_BOOST_LIB = "/apps/boost/lib" set MY_BOOST_PYTHON_LIB = "libboost_python-gcc41-mt.so" # If you have g++ and python in your path then the rest should work # g++ -ftemplate-depth-128 -O -fno-inline -Wall -fPIC -I$MY_PYTHON_INCLUDE -I$MY_BOOST_INCLUDE \ -c -o obj/AddNumbers.o AddNumbers.cpp g++ -ftemplate-depth-128 -O -fno-inline -Wall -fPIC -I$MY_PYTHON_INCLUDE -I$MY_BOOST_INCLUDE \ -c -o obj/AddNumbers_wrap.o AddNumbers_wrap.cpp # g++ -o lib/AddNumbers_wrap.so -shared \ obj/AddNumbers.o \ obj/AddNumbers_wrap.o \ ${MY_BOOST_LIB}/${MY_BOOST_PYTHON_LIB} \ -lutil -lpthread -ldl # # This path needs to include the Boost Python library and the shared library for the wrapper # created in the previous step ... # setenv LD_LIBRARY_PATH "./lib:${MY_BOOST_LIB}/${MY_BOOST_PYTHON_LIB}:/usr/bin:/usr/lib:/usr/lib32:/usr/lib64" # Run the python script to test the wrapper - # /opt/python/bin/python AddNumbersClient.py # core-wrapper-v1.005-prod-src/wrapper/Makefile0000644007671600274300000001050112231222102021204 0ustar vladimirrcsbdev# # WRAPPER module makefile # #---------------------------------------------------------------------------- # Project specific path defintions. #---------------------------------------------------------------------------- M_INCL_DIR = ../include M_LIB_DIR = ../lib PROJ_DIR = . L_INCL_DIR = $(PROJ_DIR)/include SRC_DIR = $(PROJ_DIR)/src OBJ_DIR = $(PROJ_DIR)/obj L_LIB_DIR = $(PROJ_DIR)/lib VPATH = $(OBJ_DIR) EXT_COMP_OPT = -ftemplate-depth-128 -fno-inline -Wall EXT_INCLS_DIRS = -I$(WWPDB_PYTHON_INC) -I$(WWPDB_BOOST_INC) EXT_LIBS_DIRS = -L$(WWPDB_PYTHON_LIB_DIR) -L$(WWPDB_BOOST_PYTHON_LIB_DIR) \ -L$(WWPDB_XERCESC_LIB_DIR) EXT_LIBS = -l$(WWPDB_PYTHON_LIB) -l$(WWPDB_BOOST_PYTHON_LIB) \ -l$(WWPDB_XERCESC_LIB) SYS_LIBS = -lutil -lpthread -ldl LINK_METHOD = -shared #---------------------------------------------------------------------------- # LINCLUDES and LDEFINES are appended to CFLAGS and C++FLAGS #---------------------------------------------------------------------------- LDEFINES = LINCLUDES = -I$(L_INCL_DIR) -I$(M_INCL_DIR) $(EXT_INCLS_DIRS) #---------------------------------------------------------------------------- # Include the appropriate compiler/platform definitions ... #---------------------------------------------------------------------------- include ../etc/Makefile.platform # Dependent libraries PDBML_PARSER_LIB = ../$(M_LIB_DIR)/pdbml-parser.a DICT_OBJ_FILE_LIB = ../$(M_LIB_DIR)/dict-obj-file.a CIF_FILE_UTIL_LIB = ../$(M_LIB_DIR)/cif-file-util.a CIF_FILE_LIB = ../$(M_LIB_DIR)/cif-file.a CIFPARSE_LIB = ../$(M_LIB_DIR)/cifparse-obj.a TABLES_LIB = ../$(M_LIB_DIR)/tables.a COMMON_LIB = ../$(M_LIB_DIR)/common.a REGEX_LIB = ../$(M_LIB_DIR)/regex.a ALL_DEP_LIBS = $(PDBML_PARSER_LIB) $(DICT_OBJ_FILE_LIB) $(CIF_FILE_UTIL_LIB) \ $(CIF_FILE_LIB) $(CIFPARSE_LIB) $(TABLES_LIB) $(COMMON_LIB) $(REGEX_LIB) # Module libraries MOD_LIB = CorePyWrap.so # Agregate library AGR_LIB = all.a # Temporary library. Used to obtain the agregate library. TMP_LIB = tmp.a L_MOD_LIB = $(L_LIB_DIR)/$(MOD_LIB) M_MOD_LIB = $(M_LIB_DIR)/$(MOD_LIB) L_AGR_LIB = $(L_LIB_DIR)/$(AGR_LIB) M_AGR_LIB = $(M_LIB_DIR)/$(AGR_LIB) # Base file names. Must have ".ext" at the end of the file. BASE_REGULAR_FILES = TypeCodePyWrap.ext \ StlPyWrap.ext \ CharPyWrap.ext \ RcsbFilePyWrap.ext \ ISTablePyWrap.ext \ TableFilePyWrap.ext \ CifFilePyWrap.ext \ DicFilePyWrap.ext \ DictObjFilePyWrap.ext \ DataInfoPyWrap.ext \ CifDataInfoPyWrap.ext \ DictDataInfoPyWrap.ext \ PdbMlFilePyWrap.ext \ CorePyWrap.ext BASE_FILES = $(BASE_REGULAR_FILES) # Source files. Replace ".ext" with ".C" SRC_FILES = ${BASE_FILES:.ext=.C} # Object files. Replace ".ext" with ".o" OBJ_FILES = ${BASE_FILES:.ext=.o} # Base header files. Replace ".ext" with ".h" BASE_HEADER_FILES = ${BASE_FILES:.ext=.h} EXTRA_HEADER_FILES = HEADER_FILES = $(BASE_HEADER_FILES) $(EXTRA_HEADER_FILES) ALL_OBJ_FILES = *.o .PHONY: ../etc/Makefile.platform all install export clean clean_build all: install install: $(M_MOD_LIB) export: mkdir -p $(EXPORT_DIR) @cp Makefile $(EXPORT_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_INCL_DIR) @cd $(L_INCL_DIR); $(EXPORT) $(EXPORT_LIST) $(HEADER_FILES) ../$(EXPORT_DIR)/$(L_INCL_DIR) @cd $(EXPORT_DIR); mkdir -p $(SRC_DIR) @cd $(SRC_DIR); $(EXPORT) $(EXPORT_LIST) $(SRC_FILES) ../$(EXPORT_DIR)/$(SRC_DIR) @cd $(EXPORT_DIR); mkdir -p $(OBJ_DIR) @cd $(EXPORT_DIR); mkdir -p $(L_LIB_DIR) clean: clean_build $(M_MOD_LIB): $(L_MOD_LIB) # Install module library $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(PROJ_DIR) $(INSTALL) $(INSTALLOPTS) $(L_MOD_LIB) $(M_LIB_DIR) clean_build: @rm -f $(OBJ_DIR)/*.o @rm -rf $(OBJ_DIR)/ii_files @rm -f $(L_MOD_LIB) @rm -f $(PROJ_DIR)/$(MOD_LIB) @rm -f $(M_MOD_LIB) @rm -f $(M_AGR_LIB) @rm -f *.pyc $(L_MOD_LIB): $(OBJ_FILES) $(ALL_DEP_LIBS) # Create module library @cd $(OBJ_DIR); $(CCC) $(LINK_METHOD) $(EXT_LIBS_DIRS) $(OBJ_FILES) $(ALL_DEP_LIBS) $(EXT_LIBS) $(SYS_LIBS) -o ../$@ # Rule for making object files %.o: $(SRC_DIR)/%.C $(CCC) $(C++FLAGS) $(EXT_COMP_OPT) -c $< -o $(OBJ_DIR)/$@