reprof-1.0.1/0000755015075101507510000000000011704066113010022 500000000000000reprof-1.0.1/README0000644015075101507510000000013511701073311010614 00000000000000This is 'reprof': protein secondary structure and accessibility predictor from the Rost Lab. reprof-1.0.1/configure.ac0000644015075101507510000000076011704045211012227 00000000000000AC_INIT([reprof], [1.0.1], [hoenigschmid@rostlab.org]) AM_INIT_AUTOMAKE([-Wall]) AC_CONFIG_FILES([ Makefile Build.PL examples/Makefile lib/Makefile lib/RG/Makefile lib/RG/Reprof/Makefile reprof.spec scripts/Makefile share/Makefile ]) AC_SUBST(INSTALL_BASE_ARG) if test "x$prefix" != "x/usr"; then INSTALL_BASE_ARG=install_base=$prefix fi AC_OUTPUT reprof-1.0.1/aclocal.m40000644015075101507510000004657011704046332011617 00000000000000# generated automatically by aclocal 1.9.6 -*- Autoconf -*- # Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2002, 2003, 2004, # 2005 Free Software Foundation, Inc. # This file is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # even the implied warranty of MERCHANTABILITY or FITNESS FOR A # PARTICULAR PURPOSE. # Copyright (C) 2002, 2003, 2005 Free Software Foundation, Inc. # # This file is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # AM_AUTOMAKE_VERSION(VERSION) # ---------------------------- # Automake X.Y traces this macro to ensure aclocal.m4 has been # generated from the m4 files accompanying Automake X.Y. 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Prediction is either \ done from protein sequence alone or from an alignment - the latter should be \ used for optimal performance. %description %{common_desc} . This package provides the 'reprof' command. It is only a command line interface to the functionality provided by the modules in librg-reprof-bundle-perl. %package -n librg-reprof-bundle-perl Summary: protein secondary structure and accessibility predictor perl module Group: Applications/Science Requires: perl-AI-FANN %description -n librg-reprof-bundle-perl %{common_desc} . This package provides the perl modules implementing 'reprof' along with the necessary data files. %prep %setup -q %build %configure PERLLIBDIR=%{perl_vendorlib} make %install rm -rf $RPM_BUILD_ROOT make DESTDIR=${RPM_BUILD_ROOT} install %clean rm -rf $RPM_BUILD_ROOT %files %defattr(-,root,root) %doc AUTHORS %doc README %doc COPYING %{_bindir}/* %{_mandir}/*/* %{_docdir}/%{name}/examples/* %files -n librg-reprof-bundle-perl %{_datadir}/%{name}/* %{perl_vendorlib}/RG/Reprof/* %changelog * Tue Jan 10 2012 Laszlo Kajan - 1.0.1-1 - First rpm package reprof-1.0.1/reprof.spec.in0000644015075101507510000000322411703056251012522 00000000000000Summary: protein secondary structure and accessibility predictor Name: reprof Version: @VERSION@ Release: 1 License: GPL Group: Applications/Science Source: ftp://rostlab.org/%{name}/%{name}-%{version}.tar.gz URL: http://rostlab.org/ BuildArch: noarch BuildRoot: %{_tmppath}/%{name}-%{version}-root BuildRequires: autoconf, automake, make, perl Requires: librg-reprof-bundle-perl, perl, pp-popularity-contest %define common_desc 'reprof' is an improved implementation of 'prof', a popular protein secondary \ structure and accessibility predictor. Prediction is either \ done from protein sequence alone or from an alignment - the latter should be \ used for optimal performance. %description %{common_desc} . This package provides the 'reprof' command. It is only a command line interface to the functionality provided by the modules in librg-reprof-bundle-perl. %package -n librg-reprof-bundle-perl Summary: protein secondary structure and accessibility predictor perl module Group: Applications/Science Requires: perl-AI-FANN %description -n librg-reprof-bundle-perl %{common_desc} . 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"write failure creating $CONFIG_STATUS" "$LINENO" 5 # configure is writing to config.log, and then calls config.status. # config.status does its own redirection, appending to config.log. # Unfortunately, on DOS this fails, as config.log is still kept open # by configure, so config.status won't be able to write to it; its # output is simply discarded. So we exec the FD to /dev/null, # effectively closing config.log, so it can be properly (re)opened and # appended to by config.status. When coming back to configure, we # need to make the FD available again. if test "$no_create" != yes; then ac_cs_success=: ac_config_status_args= test "$silent" = yes && ac_config_status_args="$ac_config_status_args --quiet" exec 5>/dev/null $SHELL $CONFIG_STATUS $ac_config_status_args || ac_cs_success=false exec 5>>config.log # Use ||, not &&, to avoid exiting from the if with $? = 1, which # would make configure fail if this is the last instruction. $ac_cs_success || as_fn_exit 1 fi if test -n "$ac_unrecognized_opts" && test "$enable_option_checking" != no; then { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: unrecognized options: $ac_unrecognized_opts" >&5 $as_echo "$as_me: WARNING: unrecognized options: $ac_unrecognized_opts" >&2;} fi reprof-1.0.1/AUTHORS0000644015075101507510000000037211701073443011015 00000000000000Authors: Peter Hoenigschmid Burkhard Rost Copyright: Copyright 2011 by Peter Hoenigschmid, Technical University Munich (Munich, DE) Copyright 2011 by Burkhard Rost, Technical University Munich (Munich, DE) reprof-1.0.1/COPYING0000644015075101507510000010451311324777651011017 00000000000000 GNU GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. 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Moreover, your license from a particular copyright holder is reinstated permanently if the copyright holder notifies you of the violation by some reasonable means, this is the first time you have received notice of violation of this License (for any work) from that copyright holder, and you cure the violation prior to 30 days after your receipt of the notice. Termination of your rights under this section does not terminate the licenses of parties who have received copies or rights from you under this License. If your rights have been terminated and not permanently reinstated, you do not qualify to receive new licenses for the same material under section 10. 9. Acceptance Not Required for Having Copies. You are not required to accept this License in order to receive or run a copy of the Program. Ancillary propagation of a covered work occurring solely as a consequence of using peer-to-peer transmission to receive a copy likewise does not require acceptance. However, nothing other than this License grants you permission to propagate or modify any covered work. These actions infringe copyright if you do not accept this License. Therefore, by modifying or propagating a covered work, you indicate your acceptance of this License to do so. 10. Automatic Licensing of Downstream Recipients. Each time you convey a covered work, the recipient automatically receives a license from the original licensors, to run, modify and propagate that work, subject to this License. You are not responsible for enforcing compliance by third parties with this License. An "entity transaction" is a transaction transferring control of an organization, or substantially all assets of one, or subdividing an organization, or merging organizations. 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A "contributor" is a copyright holder who authorizes use under this License of the Program or a work on which the Program is based. The work thus licensed is called the contributor's "contributor version". A contributor's "essential patent claims" are all patent claims owned or controlled by the contributor, whether already acquired or hereafter acquired, that would be infringed by some manner, permitted by this License, of making, using, or selling its contributor version, but do not include claims that would be infringed only as a consequence of further modification of the contributor version. For purposes of this definition, "control" includes the right to grant patent sublicenses in a manner consistent with the requirements of this License. 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You may not convey a covered work if you are a party to an arrangement with a third party that is in the business of distributing software, under which you make payment to the third party based on the extent of your activity of conveying the work, and under which the third party grants, to any of the parties who would receive the covered work from you, a discriminatory patent license (a) in connection with copies of the covered work conveyed by you (or copies made from those copies), or (b) primarily for and in connection with specific products or compilations that contain the covered work, unless you entered into that arrangement, or that patent license was granted, prior to 28 March 2007. Nothing in this License shall be construed as excluding or limiting any implied license or other defenses to infringement that may otherwise be available to you under applicable patent law. 12. No Surrender of Others' Freedom. If conditions are imposed on you (whether by court order, agreement or otherwise) that contradict the conditions of this License, they do not excuse you from the conditions of this License. If you cannot convey a covered work so as to satisfy simultaneously your obligations under this License and any other pertinent obligations, then as a consequence you may not convey it at all. For example, if you agree to terms that obligate you to collect a royalty for further conveying from those to whom you convey the Program, the only way you could satisfy both those terms and this License would be to refrain entirely from conveying the Program. 13. Use with the GNU Affero General Public License. Notwithstanding any other provision of this License, you have permission to link or combine any covered work with a work licensed under version 3 of the GNU Affero General Public License into a single combined work, and to convey the resulting work. The terms of this License will continue to apply to the part which is the covered work, but the special requirements of the GNU Affero General Public License, section 13, concerning interaction through a network will apply to the combination as such. 14. Revised Versions of this License. The Free Software Foundation may publish revised and/or new versions of the GNU General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Program specifies that a certain numbered version of the GNU General Public License "or any later version" applies to it, you have the option of following the terms and conditions either of that numbered version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of the GNU General Public License, you may choose any version ever published by the Free Software Foundation. If the Program specifies that a proxy can decide which future versions of the GNU General Public License can be used, that proxy's public statement of acceptance of a version permanently authorizes you to choose that version for the Program. Later license versions may give you additional or different permissions. However, no additional obligations are imposed on any author or copyright holder as a result of your choosing to follow a later version. 15. Disclaimer of Warranty. THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, REPAIR OR CORRECTION. 16. Limitation of Liability. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. 17. Interpretation of Sections 15 and 16. If the disclaimer of warranty and limitation of liability provided above cannot be given local legal effect according to their terms, reviewing courts shall apply local law that most closely approximates an absolute waiver of all civil liability in connection with the Program, unless a warranty or assumption of liability accompanies a copy of the Program in return for a fee. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively state the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . Also add information on how to contact you by electronic and paper mail. If the program does terminal interaction, make it output a short notice like this when it starts in an interactive mode: Copyright (C) This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, your program's commands might be different; for a GUI interface, you would use an "about box". You should also get your employer (if you work as a programmer) or school, if any, to sign a "copyright disclaimer" for the program, if necessary. For more information on this, and how to apply and follow the GNU GPL, see . The GNU General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Lesser General Public License instead of this License. But first, please read . reprof-1.0.1/ChangeLog0000644015075101507510000000060511704050214011510 00000000000000reprof (1.0.1) unstable; urgency=low * Moved implementation into RG::Reprof module, script now serves as a command line interface only. Documented RG::Reprof module. -- Laszlo Kajan Fri, 13 Jan 2012 16:39:29 +0100 reprof (1.0.0) unstable; urgency=low * Initial version -- Peter Hoenigschmid Wed, 04 Jan 2012 17:04:27 +0100 reprof-1.0.1/INSTALL0000644015075101507510000002243211345275252011005 00000000000000Installation Instructions ************************* Copyright (C) 1994, 1995, 1996, 1999, 2000, 2001, 2002, 2004, 2005 Free Software Foundation, Inc. This file is free documentation; the Free Software Foundation gives unlimited permission to copy, distribute and modify it. Basic Installation ================== These are generic installation instructions. The `configure' shell script attempts to guess correct values for various system-dependent variables used during compilation. It uses those values to create a `Makefile' in each directory of the package. It may also create one or more `.h' files containing system-dependent definitions. Finally, it creates a shell script `config.status' that you can run in the future to recreate the current configuration, and a file `config.log' containing compiler output (useful mainly for debugging `configure'). It can also use an optional file (typically called `config.cache' and enabled with `--cache-file=config.cache' or simply `-C') that saves the results of its tests to speed up reconfiguring. (Caching is disabled by default to prevent problems with accidental use of stale cache files.) If you need to do unusual things to compile the package, please try to figure out how `configure' could check whether to do them, and mail diffs or instructions to the address given in the `README' so they can be considered for the next release. If you are using the cache, and at some point `config.cache' contains results you don't want to keep, you may remove or edit it. The file `configure.ac' (or `configure.in') is used to create `configure' by a program called `autoconf'. You only need `configure.ac' if you want to change it or regenerate `configure' using a newer version of `autoconf'. The simplest way to compile this package is: 1. `cd' to the directory containing the package's source code and type `./configure' to configure the package for your system. If you're using `csh' on an old version of System V, you might need to type `sh ./configure' instead to prevent `csh' from trying to execute `configure' itself. Running `configure' takes awhile. While running, it prints some messages telling which features it is checking for. 2. Type `make' to compile the package. 3. Optionally, type `make check' to run any self-tests that come with the package. 4. Type `make install' to install the programs and any data files and documentation. 5. You can remove the program binaries and object files from the source code directory by typing `make clean'. To also remove the files that `configure' created (so you can compile the package for a different kind of computer), type `make distclean'. There is also a `make maintainer-clean' target, but that is intended mainly for the package's developers. If you use it, you may have to get all sorts of other programs in order to regenerate files that came with the distribution. Compilers and Options ===================== Some systems require unusual options for compilation or linking that the `configure' script does not know about. Run `./configure --help' for details on some of the pertinent environment variables. You can give `configure' initial values for configuration parameters by setting variables in the command line or in the environment. Here is an example: ./configure CC=c89 CFLAGS=-O2 LIBS=-lposix *Note Defining Variables::, for more details. Compiling For Multiple Architectures ==================================== You can compile the package for more than one kind of computer at the same time, by placing the object files for each architecture in their own directory. To do this, you must use a version of `make' that supports the `VPATH' variable, such as GNU `make'. `cd' to the directory where you want the object files and executables to go and run the `configure' script. `configure' automatically checks for the source code in the directory that `configure' is in and in `..'. If you have to use a `make' that does not support the `VPATH' variable, you have to compile the package for one architecture at a time in the source code directory. After you have installed the package for one architecture, use `make distclean' before reconfiguring for another architecture. Installation Names ================== By default, `make install' installs the package's commands under `/usr/local/bin', include files under `/usr/local/include', etc. You can specify an installation prefix other than `/usr/local' by giving `configure' the option `--prefix=PREFIX'. You can specify separate installation prefixes for architecture-specific files and architecture-independent files. If you pass the option `--exec-prefix=PREFIX' to `configure', the package uses PREFIX as the prefix for installing programs and libraries. Documentation and other data files still use the regular prefix. In addition, if you use an unusual directory layout you can give options like `--bindir=DIR' to specify different values for particular kinds of files. Run `configure --help' for a list of the directories you can set and what kinds of files go in them. If the package supports it, you can cause programs to be installed with an extra prefix or suffix on their names by giving `configure' the option `--program-prefix=PREFIX' or `--program-suffix=SUFFIX'. Optional Features ================= Some packages pay attention to `--enable-FEATURE' options to `configure', where FEATURE indicates an optional part of the package. They may also pay attention to `--with-PACKAGE' options, where PACKAGE is something like `gnu-as' or `x' (for the X Window System). The `README' should mention any `--enable-' and `--with-' options that the package recognizes. For packages that use the X Window System, `configure' can usually find the X include and library files automatically, but if it doesn't, you can use the `configure' options `--x-includes=DIR' and `--x-libraries=DIR' to specify their locations. Specifying the System Type ========================== There may be some features `configure' cannot figure out automatically, but needs to determine by the type of machine the package will run on. Usually, assuming the package is built to be run on the _same_ architectures, `configure' can figure that out, but if it prints a message saying it cannot guess the machine type, give it the `--build=TYPE' option. TYPE can either be a short name for the system type, such as `sun4', or a canonical name which has the form: CPU-COMPANY-SYSTEM where SYSTEM can have one of these forms: OS KERNEL-OS See the file `config.sub' for the possible values of each field. If `config.sub' isn't included in this package, then this package doesn't need to know the machine type. If you are _building_ compiler tools for cross-compiling, you should use the option `--target=TYPE' to select the type of system they will produce code for. If you want to _use_ a cross compiler, that generates code for a platform different from the build platform, you should specify the "host" platform (i.e., that on which the generated programs will eventually be run) with `--host=TYPE'. Sharing Defaults ================ If you want to set default values for `configure' scripts to share, you can create a site shell script called `config.site' that gives default values for variables like `CC', `cache_file', and `prefix'. `configure' looks for `PREFIX/share/config.site' if it exists, then `PREFIX/etc/config.site' if it exists. Or, you can set the `CONFIG_SITE' environment variable to the location of the site script. A warning: not all `configure' scripts look for a site script. Defining Variables ================== Variables not defined in a site shell script can be set in the environment passed to `configure'. However, some packages may run configure again during the build, and the customized values of these variables may be lost. In order to avoid this problem, you should set them in the `configure' command line, using `VAR=value'. For example: ./configure CC=/usr/local2/bin/gcc causes the specified `gcc' to be used as the C compiler (unless it is overridden in the site shell script). Here is a another example: /bin/bash ./configure CONFIG_SHELL=/bin/bash Here the `CONFIG_SHELL=/bin/bash' operand causes subsequent configuration-related scripts to be executed by `/bin/bash'. `configure' Invocation ====================== `configure' recognizes the following options to control how it operates. `--help' `-h' Print a summary of the options to `configure', and exit. `--version' `-V' Print the version of Autoconf used to generate the `configure' script, and exit. `--cache-file=FILE' Enable the cache: use and save the results of the tests in FILE, traditionally `config.cache'. FILE defaults to `/dev/null' to disable caching. `--config-cache' `-C' Alias for `--cache-file=config.cache'. `--quiet' `--silent' `-q' Do not print messages saying which checks are being made. To suppress all normal output, redirect it to `/dev/null' (any error messages will still be shown). `--srcdir=DIR' Look for the package's source code in directory DIR. Usually `configure' can determine that directory automatically. `configure' also accepts some other, not widely useful, options. Run `configure --help' for more details. reprof-1.0.1/NEWS0000644015075101507510000000000011701073215010425 00000000000000reprof-1.0.1/install-sh0000755015075101507510000002202111345275252011752 00000000000000#!/bin/sh # install - install a program, script, or datafile scriptversion=2005-05-14.22 # This originates from X11R5 (mit/util/scripts/install.sh), which was # later released in X11R6 (xc/config/util/install.sh) with the # following copyright and license. # # Copyright (C) 1994 X Consortium # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to # deal in the Software without restriction, including without limitation the # rights to use, copy, modify, merge, publish, distribute, sublicense, and/or # sell copies of the Software, and to permit persons to whom the Software is # furnished to do so, subject to the following conditions: # # The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # # THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # `make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. It can only install one file at a time, a restriction # shared with many OS's install programs. # 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="${RMPROG-rm}" mkdirprog="${MKDIRPROG-mkdir}" chmodcmd="$chmodprog 0755" chowncmd= chgrpcmd= stripcmd= rmcmd="$rmprog -f" mvcmd="$mvprog" src= dst= dir_arg= dstarg= no_target_directory= usage="Usage: $0 [OPTION]... [-T] SRCFILE DSTFILE or: $0 [OPTION]... SRCFILES... DIRECTORY or: $0 [OPTION]... -t DIRECTORY SRCFILES... or: $0 [OPTION]... -d DIRECTORIES... In the 1st form, copy SRCFILE to DSTFILE. In the 2nd and 3rd, copy all SRCFILES to DIRECTORY. In the 4th, create DIRECTORIES. Options: -c (ignored) -d create directories instead of installing files. -g GROUP $chgrpprog installed files to GROUP. -m MODE $chmodprog installed files to MODE. -o USER $chownprog installed files to USER. -s $stripprog installed files. -t DIRECTORY install into DIRECTORY. -T report an error if DSTFILE is a directory. --help display this help and exit. --version display version info and exit. 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You should only need it if you modified a dependency of a manual page. You may need the \`Help2man' package in order for those modifications to take effect. You can get \`Help2man' from any GNU archive site." file=`echo "$*" | sed -n 's/.*-o \([^ ]*\).*/\1/p'` if test -z "$file"; then file=`echo "$*" | sed -n 's/.*--output=\([^ ]*\).*/\1/p'` fi if [ -f "$file" ]; then touch $file else test -z "$file" || exec >$file echo ".ab help2man is required to generate this page" exit 1 fi ;; makeinfo) echo 1>&2 "\ WARNING: \`$1' is $msg. You should only need it if you modified a \`.texi' or \`.texinfo' file, or any other file indirectly affecting the aspect of the manual. The spurious call might also be the consequence of using a buggy \`make' (AIX, DU, IRIX). You might want to install the \`Texinfo' package or the \`GNU make' package. Grab either from any GNU archive site." # The file to touch is that specified with -o ... file=`echo "$*" | sed -n 's/.*-o \([^ ]*\).*/\1/p'` if test -z "$file"; then # ... or it is the one specified with @setfilename ... infile=`echo "$*" | sed 's/.* \([^ ]*\) *$/\1/'` file=`sed -n '/^@setfilename/ { s/.* \([^ ]*\) *$/\1/; p; q; }' $infile` # ... or it is derived from the source name (dir/f.texi becomes f.info) test -z "$file" && file=`echo "$infile" | sed 's,.*/,,;s,.[^.]*$,,'`.info fi # If the file does not exist, the user really needs makeinfo; # let's fail without touching anything. test -f $file || exit 1 touch $file ;; tar) shift # We have already tried tar in the generic part. # Look for gnutar/gtar before invocation to avoid ugly error # messages. if (gnutar --version > /dev/null 2>&1); then gnutar "$@" && exit 0 fi if (gtar --version > /dev/null 2>&1); then gtar "$@" && exit 0 fi firstarg="$1" if shift; then case "$firstarg" in *o*) firstarg=`echo "$firstarg" | sed s/o//` tar "$firstarg" "$@" && exit 0 ;; esac case "$firstarg" in *h*) firstarg=`echo "$firstarg" | sed s/h//` tar "$firstarg" "$@" && exit 0 ;; esac fi echo 1>&2 "\ WARNING: I can't seem to be able to run \`tar' with the given arguments. You may want to install GNU tar or Free paxutils, or check the command line arguments." exit 1 ;; *) echo 1>&2 "\ WARNING: \`$1' is needed, and is $msg. You might have modified some files without having the proper tools for further handling them. Check the \`README' file, it often tells you about the needed prerequisites for installing this package. You may also peek at any GNU archive site, in case some other package would contain this missing \`$1' program." exit 1 ;; esac exit 0 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-end: "$" # End: reprof-1.0.1/examples/0000755015075101507510000000000011704066112011637 500000000000000reprof-1.0.1/examples/example.fasta0000644015075101507510000000026611701321110014223 00000000000000>example MGELPNYFYLGAGTIAFDVSAYGDNSGSELSTPNFTIGFGKNFNEHVAVEGLFRYTQNEVTNSTTGTSLNLDYYQAGVSALLSTGNLGDTPISLFGRLSGLITQANMYDVTNNAVKISEEAGMIFNVGGGLGWDMGQNFWLKAEYVYSFADAGFDDFYDKYSGFQLSIGKQF reprof-1.0.1/examples/example.fasta.reprof0000644015075101507510000001360111701323070015523 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 1 2 96 169 90 9 4 e e 2 G L 8 2 4 92 60 72 8 0 e e 3 E L 6 3 14 81 139 72 8 0 e e 4 L L 7 2 13 83 9 6 2 0 b b 5 P L 7 4 11 84 57 42 6 0 e e 6 N L 4 9 22 67 113 72 8 0 e e 7 Y E 1 14 51 33 44 20 4 0 e i 8 F E 5 11 71 17 0 0 0 2 b b 9 Y E 6 6 81 11 44 20 4 0 e i 10 L E 2 6 58 34 0 0 0 0 b b 11 G L 4 3 25 70 0 0 0 0 b b 12 A L 4 5 23 71 76 72 8 0 e e 13 G L 1 3 38 58 0 0 0 0 b b 14 T E 2 3 62 34 42 30 5 0 e i 15 I E 7 2 86 11 0 0 0 1 b b 16 A E 8 2 88 8 0 0 0 1 b b 17 F E 7 2 88 9 0 0 0 1 b b 18 D E 7 3 85 11 32 20 4 0 e i 19 V E 6 3 82 13 0 0 0 2 b b 20 S E 5 6 75 18 54 42 6 0 e e 21 A E 3 7 65 26 0 0 0 0 b b 22 Y E 1 8 53 38 66 30 5 0 e i 23 G L 4 4 25 69 25 30 5 0 e i 24 D L 6 5 12 81 117 72 8 0 e e 25 N L 7 5 8 85 141 90 9 1 e e 26 S L 8 5 6 87 72 56 7 0 e e 27 G L 7 8 7 83 60 72 8 0 e e 28 S L 6 13 12 73 72 56 7 0 e e 29 E L 1 15 34 49 139 72 8 0 e e 30 L L 2 13 32 54 19 12 3 0 b i 31 S L 4 6 23 69 54 42 6 0 e e 32 T L 7 3 11 84 42 30 5 0 e i 33 P L 7 5 11 82 76 56 7 0 e e 34 N L 3 8 28 62 113 72 8 0 e e 35 F E 4 9 67 23 0 0 0 1 b b 36 T E 4 5 69 24 59 42 6 0 e e 37 I E 5 7 73 18 0 0 0 0 b b 38 G E 1 5 55 38 25 30 5 0 e i 39 F L 0 6 44 48 0 0 0 0 b b 40 G L 3 7 31 61 35 42 6 0 e e 41 K L 2 10 31 57 114 56 7 0 e e 42 N L 3 11 24 64 113 72 8 0 e e 43 F L 3 18 25 55 23 12 3 0 b i 44 N L 5 10 16 72 113 72 8 0 e e 45 E L 1 20 32 47 139 72 8 0 e e 46 H E 2 13 58 28 55 30 5 0 e i 47 V E 5 9 70 20 0 0 0 2 b b 48 A E 4 7 68 23 0 0 0 2 b b 49 V E 4 13 65 21 0 0 0 2 b b 50 E E 2 11 58 29 108 56 7 0 e e 51 G E 1 12 52 34 0 0 0 2 b b 52 L E 2 14 55 29 0 0 0 1 b b 53 F E 5 8 74 16 0 0 0 0 b b 54 R E 5 8 73 18 104 42 6 0 e e 55 Y E 5 9 72 18 44 20 4 0 e i 56 T E 3 8 61 30 0 0 0 0 b b 57 Q E 0 12 44 42 83 42 6 0 e e 58 N L 5 9 17 72 113 72 8 0 e e 59 E L 4 11 24 64 108 56 7 0 e e 60 V L 1 10 38 50 59 42 6 0 e e 61 T L 1 8 38 52 59 42 6 0 e e 62 N L 4 5 24 70 141 90 9 0 e e 63 S L 4 6 23 70 54 42 6 0 e e 64 T L 4 5 24 70 102 72 8 0 e e 65 T L 5 4 19 76 102 72 8 0 e e 66 G L 6 3 16 80 25 30 5 0 e i 67 T L 2 5 36 58 28 20 4 0 e i 68 S E 3 8 63 28 54 42 6 0 e e 69 L E 3 10 60 29 0 0 0 1 b b 70 N L 0 7 43 48 65 42 6 0 e e 71 L E 0 20 42 37 0 0 0 0 b b 72 D E 0 21 40 38 68 42 6 0 e e 73 Y E 1 30 44 25 0 0 0 0 b b 74 Y E 1 29 47 23 0 0 0 0 b b 75 Q E 0 33 39 27 110 56 7 0 e e 76 A L 1 30 28 41 59 56 7 0 e e 77 G L 1 22 31 45 0 0 0 1 b b 78 V E 1 29 42 28 0 0 0 0 b b 79 S E 2 31 53 14 72 56 7 0 e e 80 A E 3 29 62 8 0 0 0 4 b b 81 L E 3 29 63 7 0 0 0 2 b b 82 L E 2 27 56 15 0 0 0 0 b b 83 S E 1 20 45 34 0 0 0 0 b b 84 T L 4 12 19 68 127 90 9 1 e e 85 G L 7 6 10 82 60 72 8 0 e e 86 N L 6 6 14 79 141 90 9 0 e e 87 L L 5 8 18 73 118 72 8 0 e e 88 G L 7 4 10 85 60 72 8 0 e e 89 D L 6 5 13 81 146 90 9 0 e e 90 T L 7 4 12 82 42 30 5 0 e i 91 P L 5 10 18 70 0 0 0 0 b b 92 I E 1 20 49 30 10 6 2 0 b b 93 S E 2 19 53 27 54 42 6 0 e e 94 L E 1 30 45 23 0 0 0 2 b b 95 F E 1 34 48 16 0 0 0 0 b b 96 G E 1 29 44 25 0 0 0 0 b b 97 R E 0 37 39 23 104 42 6 0 e e 98 L E 0 36 41 21 0 0 0 1 b b 99 S H 0 38 32 29 54 42 6 0 e e 100 G L 0 33 32 34 60 72 8 0 e e 101 L E 1 28 43 28 49 30 5 0 e i 102 I E 2 24 53 21 0 0 0 0 b b 103 T E 0 18 45 36 42 30 5 0 e i 104 Q L 0 27 35 37 110 56 7 0 e e 105 A L 0 22 33 43 0 0 0 1 b b 106 N L 0 18 38 42 65 42 6 0 e e 107 M E 0 20 44 35 0 0 0 0 b b 108 Y E 2 15 53 31 44 20 4 0 e i 109 D E 0 13 45 41 117 72 8 0 e e 110 V L 2 10 30 58 0 0 0 1 b b 111 T L 4 7 22 70 102 72 8 0 e e 112 N L 6 7 12 79 87 56 7 0 e e 113 N L 6 10 13 76 87 56 7 0 e e 114 A E 0 16 44 38 0 0 0 1 b b 115 V E 3 13 63 23 0 0 0 0 b b 116 K E 5 11 71 17 114 56 7 0 e e 117 I E 5 9 73 16 0 0 0 1 b b 118 S E 2 11 58 29 54 42 6 0 e e 119 E L 1 22 31 45 108 56 7 0 e e 120 E L 1 26 29 43 139 72 8 0 e e 121 A L 3 16 21 61 0 0 0 2 b b 122 G L 4 9 24 65 0 0 0 0 b b 123 M E 1 7 53 39 0 0 0 0 b b 124 I E 6 5 82 12 0 0 0 1 b b 125 F E 7 5 86 8 0 0 0 1 b b 126 N E 6 4 78 16 65 42 6 0 e e 127 V E 3 6 64 28 0 0 0 1 b b 128 G L 3 4 31 63 60 72 8 0 e e 129 G L 6 4 17 78 60 72 8 0 e e 130 G L 4 4 25 69 35 42 6 0 e e 131 L L 4 5 26 67 0 0 0 0 b b 132 G L 5 3 19 76 0 0 0 0 b b 133 W L 3 8 28 63 13 6 2 0 b b 134 D L 4 7 21 70 91 56 7 0 e e 135 M L 5 10 15 73 56 30 5 0 e i 136 G L 5 9 16 73 0 0 0 0 b b 137 Q L 2 13 30 56 59 30 5 0 e i 138 N E 1 8 52 38 65 42 6 0 e e 139 F E 5 6 74 19 0 0 0 0 b b 140 W E 6 4 82 12 68 30 5 0 e i 141 L E 7 4 83 11 0 0 0 1 b b 142 K E 5 4 74 21 86 42 6 0 e e 143 A E 5 7 71 20 0 0 0 3 b b 144 E E 5 8 75 16 81 42 6 0 e e 145 Y E 7 6 85 8 26 12 3 0 b i 146 V E 8 5 87 6 0 0 0 2 b b 147 Y E 7 8 83 8 66 30 5 0 e i 148 S E 6 12 74 12 54 42 6 0 e e 149 F E 3 24 58 17 0 0 0 1 b b 150 A L 1 24 28 46 0 0 0 2 b b 151 D L 2 27 16 56 117 72 8 0 e e 152 A L 4 22 10 66 76 72 8 0 e e 153 G L 7 9 8 82 60 72 8 0 e e 154 F L 2 29 15 54 11 6 2 0 b b 155 D L 1 35 13 50 68 42 6 0 e e 156 D H 2 52 17 30 91 56 7 0 e e 157 F H 1 52 14 33 0 0 0 0 b b 158 Y H 1 46 18 34 13 6 2 0 b b 159 D L 2 31 16 51 91 56 7 0 e e 160 K L 2 29 14 55 147 72 8 0 e e 161 Y L 2 25 20 54 66 30 5 0 e i 162 S L 5 13 14 72 72 56 7 0 e e 163 G L 5 9 16 74 47 56 7 0 e e 164 F E 0 7 47 44 0 0 0 0 b b 165 Q E 5 6 72 20 83 42 6 0 e e 166 L E 5 7 73 19 0 0 0 0 b b 167 S E 4 4 71 23 54 42 6 0 e e 168 I E 3 4 63 32 0 0 0 0 b b 169 G L 1 2 40 56 35 42 6 0 e e 170 K L 2 3 34 62 147 72 8 1 e e 171 Q L 2 2 37 59 142 72 8 0 e e 172 F L 8 0 6 92 177 90 9 3 e e reprof-1.0.1/examples/example.Q0000644015075101507510000006734511701321004013342 00000000000000 Last position-specific scoring matrix computed, weighted observed percentages rounded down, information per position, and relative weight of gapless real matches to pseudocounts A R N D C Q E G H I L K M F P S T W Y V A R N D C Q E G H I L K M F P S T W Y V 1 M -1 -1 -2 -3 -2 0 -2 -3 -2 1 2 -1 6 0 -3 -2 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.33 0.00 2 G 0 -3 0 -1 -3 -2 -2 6 -2 -4 -4 -2 -3 -3 -2 0 -2 -3 -3 -3 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.04 0.00 3 E -1 0 0 2 -4 2 5 -2 0 -3 -3 1 -2 -3 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0.73 0.00 4 L -2 -2 -4 -4 -1 -2 -3 -4 -3 2 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.45 0.00 5 P -1 -2 -2 -2 -3 -1 -1 -2 -2 -3 -3 -1 -3 -4 8 -1 -1 -4 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 2.04 0.00 6 N 0 -1 5 1 -2 0 0 -1 0 -3 -3 0 -2 -3 -2 3 1 -4 -2 -3 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0.55 0.06 7 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 8 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 9 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 10 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 11 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 12 A 3 -2 -1 -2 -1 -1 -1 -1 -2 -1 -2 -1 -1 -3 -1 1 3 -3 -2 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0.37 0.06 13 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 14 T -1 -1 4 0 -2 -1 -1 -1 -1 -2 -2 -1 -1 -3 -2 1 4 -3 -2 -1 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0.47 0.06 15 I -1 -3 -4 -4 -1 -3 -3 -4 -4 4 1 -3 1 -1 -3 -2 -1 -3 -2 4 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 41 0.43 0.06 16 A 3 -2 -1 -2 -1 -1 -2 4 -2 -2 -3 -1 -2 -3 -2 0 -1 -3 -3 -1 59 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0.52 0.06 17 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 18 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 19 V 0 -2 -2 -2 -1 -2 -2 -3 -3 2 0 -2 0 -2 -2 0 3 -3 -2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 59 0.31 0.06 20 S 0 -2 0 -1 -2 -1 -1 -1 -2 -3 -3 -1 -2 -3 6 3 0 -4 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 59 0 0 0 0 0.82 0.06 21 A 3 -2 -2 -3 -1 -1 -2 -1 0 -2 -2 -1 -1 1 -2 0 -1 0 5 -1 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0.39 0.06 22 Y -2 -2 -3 -4 -3 -2 -3 -3 1 -1 -1 -3 -1 5 -4 -2 -2 2 6 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 59 0 0.80 0.06 23 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 24 D 0 -2 1 5 -2 0 1 -1 -1 -3 -3 -1 -3 -3 -1 3 0 -4 -3 -3 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0.60 0.06 25 N -2 -1 5 4 -3 0 0 -1 0 -4 -4 -1 -3 -4 -2 0 -1 -4 -3 -3 0 0 59 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.73 0.06 26 S 0 4 0 -1 -2 0 0 -1 -1 -3 -3 1 -2 -3 -2 3 0 -3 -2 -2 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0.44 0.06 27 G -1 -2 0 4 -3 -1 0 5 -2 -4 -4 -1 -3 -4 -2 0 -2 -4 -3 -4 0 0 0 41 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 28 S 0 -1 4 0 -2 0 0 -1 0 -3 -3 0 -2 -3 -2 3 1 -4 -2 -2 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0.49 0.06 29 E -1 0 0 1 -4 2 6 -2 0 -4 -3 1 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0.82 0.06 30 L -2 -3 -4 -4 -2 -2 -3 -4 -3 0 3 -3 1 1 -4 -3 -2 9 1 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 41 0 0 0.94 0.06 31 S 1 -1 0 0 -1 0 0 0 -1 -3 -3 0 -2 -3 -1 5 1 -3 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0.53 0.06 32 T 0 -1 0 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -2 -1 1 5 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0.56 0.06 33 P -1 -2 -2 -2 -3 -2 -1 -2 -3 -3 -3 -1 -3 -4 8 -1 -1 -4 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 2.11 0.06 34 N -2 -1 5 0 -3 0 0 -1 6 -4 -4 -1 -2 -2 -2 0 -1 -3 0 -3 0 0 59 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0.67 0.06 35 F -2 -3 -4 -4 -2 -3 -4 -4 -2 3 1 -3 0 5 -4 -3 -2 0 2 1 0 0 0 0 0 0 0 0 0 41 0 0 0 59 0 0 0 0 0 0 0.50 0.06 36 T 0 -1 0 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -2 -1 1 5 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0.56 0.06 37 I -1 -3 -4 -4 -1 -3 -3 -4 -4 4 1 -3 1 -1 -3 -2 -1 -3 -2 4 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 41 0.43 0.06 38 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 39 F -3 -3 -4 -4 -3 -3 -3 -3 -2 -1 0 -3 -1 6 -4 -3 -3 9 3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 41 0 0 1.19 0.06 40 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 41 K -1 1 -1 -2 -3 0 0 -2 0 -2 -2 4 -1 1 -2 -1 -1 0 5 -2 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 41 0 0.45 0.06 42 N -2 -1 5 0 -3 0 0 -1 6 -4 -4 -1 -2 -2 -2 0 -1 -3 0 -3 0 0 59 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0.67 0.06 43 F -1 -3 -3 -4 -2 -3 -3 -4 -2 1 0 -3 0 5 -3 -2 -1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 41 0.47 0.06 44 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 45 E -1 0 0 1 -4 4 5 -2 0 -3 -3 1 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 41 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0.68 0.06 46 H -2 -1 0 -2 -3 0 -1 -3 7 -3 -2 -1 -2 1 -3 -1 -2 0 5 -3 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 41 0 0.77 0.06 47 V -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -3 -1 3 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 59 0.37 0.06 48 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 49 V -1 -3 -3 -4 -2 -3 -3 -4 -3 2 1 -3 0 4 -3 -2 -1 -1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 59 0.39 0.06 50 E -1 0 0 1 -4 2 6 -2 0 -4 -3 1 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0.82 0.06 51 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 52 L -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -2 -1 3 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 41 0.39 0.06 53 F -2 -3 -4 -4 -2 -3 -3 -4 -2 1 3 -3 1 5 -4 -3 -2 0 2 0 0 0 0 0 0 0 0 0 0 0 41 0 0 59 0 0 0 0 0 0 0.54 0.06 54 R -2 6 -1 -2 -4 1 0 -3 0 -3 -3 2 -2 -3 -2 -1 -1 -3 -2 -3 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.85 0.06 55 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 56 T 0 -1 0 -1 -1 -1 -1 -1 -2 -2 -2 -1 -1 -3 -1 3 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 59 0 0 0 0.45 0.06 57 Q -1 1 0 -1 -3 6 2 -2 0 -3 -2 1 -1 -4 -2 0 -1 -2 -2 -3 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 58 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 59 E -1 0 0 1 -4 2 6 -2 0 -4 -3 1 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0.82 0.06 60 V -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -3 -1 3 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 59 0.37 0.06 61 T -1 1 0 -1 -2 0 0 -2 -2 -2 -2 3 -1 -3 -1 1 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 59 0 0 0 0.38 0.06 62 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 63 S 0 -1 1 4 -2 0 1 -1 -1 -3 -3 -1 -2 -3 -1 3 0 -4 -3 -3 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0.51 0.06 64 T -1 1 0 -1 -2 0 0 -2 -2 -2 -2 3 -1 -3 -1 1 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 59 0 0 0 0.38 0.06 65 T 2 -2 -2 -2 -1 -2 -2 -2 -2 0 2 -2 1 -1 -2 0 2 -2 -2 0 29 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 29 0 0 0 0.21 0.06 66 G 0 0 -1 -1 -3 0 -1 5 -2 -4 -4 3 -2 -4 -2 0 -1 -3 -3 -3 0 0 0 0 0 0 0 59 0 0 0 41 0 0 0 0 0 0 0 0 0.61 0.06 67 T 0 -1 0 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -2 -1 1 5 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0.56 0.06 68 S 0 -1 1 4 -2 0 1 -1 -1 -3 -3 -1 -2 -3 -1 3 0 -4 -3 -3 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0.51 0.06 69 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 70 N -2 -1 5 4 -3 0 0 -1 0 -4 -4 -1 -3 -4 -2 0 -1 -4 -3 -3 0 0 59 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.73 0.06 71 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 72 D -2 -1 1 5 -4 0 1 -2 6 -4 -4 -1 -3 -3 -2 -1 -2 -4 0 -4 0 0 0 59 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0.73 0.06 73 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 74 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 75 Q -1 1 0 -1 -3 6 2 -2 0 -3 -2 1 -1 -4 -2 0 -1 -2 -2 -3 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 76 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 77 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 78 V -1 -2 -3 -4 -1 -2 -3 -3 -3 2 1 -2 5 -1 -3 -2 0 -3 -1 3 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 59 0.34 0.06 79 S 1 -1 0 0 -1 0 0 0 -1 -3 -3 0 -2 -3 -1 5 1 -3 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0.53 0.06 80 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 81 L -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -2 -1 3 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 41 0.39 0.06 82 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 83 S 1 -1 0 -1 -1 -1 -1 -1 -1 -2 -2 -1 -1 -3 -1 4 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0.44 0.06 84 T 0 -1 0 -1 -1 -1 -1 -1 -2 -2 -2 -1 -1 -3 -1 3 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 59 0 0 0 0.45 0.06 85 G -1 -2 0 4 -3 -1 0 5 -2 -4 -4 -1 -3 -4 -2 0 -2 -4 -3 -4 0 0 0 41 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 86 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 87 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 88 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 89 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 90 T 0 -1 0 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -2 -1 1 5 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0.56 0.06 91 P -1 -2 -2 -2 -3 -2 -1 -2 -3 -3 -3 -1 -3 -4 8 -1 -1 -4 -3 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 2.11 0.06 92 I -2 -3 -4 -4 -2 -3 -3 -4 -3 4 3 -3 1 0 -3 -3 -1 -3 -1 2 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0 0 0 0 0 0 0.43 0.06 93 S 1 -1 0 0 -1 0 0 0 -1 -3 -3 0 -2 -3 -1 5 1 -3 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0.53 0.06 94 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 95 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 96 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 97 R -2 6 -1 -2 -4 1 0 -3 0 -3 -3 2 -2 -3 -2 -1 -1 -3 -2 -3 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.85 0.06 98 L -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -2 -1 3 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 41 0.39 0.06 99 S 1 -1 0 -1 -1 -1 -1 -1 -1 -2 -2 -1 -1 -3 -1 4 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0.44 0.06 100 G 3 -2 -1 -2 -2 -2 -2 5 -2 -3 -3 -1 -2 -3 -2 0 -1 -3 -3 -2 41 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0.64 0.06 101 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 102 I -1 -3 -2 -3 -2 -3 -3 4 -3 3 0 -2 0 -1 -3 -2 -1 -3 -2 1 0 0 0 0 0 0 0 41 0 59 0 0 0 0 0 0 0 0 0 0 0.35 0.06 103 T 0 -1 0 -1 -1 -1 -1 -2 -2 -1 -1 -1 -1 -2 -1 1 5 -3 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0.56 0.06 104 Q -1 1 0 -1 -3 6 2 -2 0 -3 -2 1 -1 -4 -2 0 -1 -2 -2 -3 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 105 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 106 N -2 0 5 1 -3 1 3 -1 0 -4 -4 0 -2 -4 -2 0 -1 -4 -2 -3 0 0 59 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0.61 0.06 107 M -1 -2 -3 -3 -2 -1 -2 -3 -2 1 2 -2 7 0 -3 -2 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.47 0.06 108 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 109 D -1 -1 1 5 -2 0 1 -1 -1 -2 -2 0 -2 -2 -1 0 -1 -2 -2 -2 3 2 2 61 1 2 3 3 1 2 4 2 1 2 2 3 2 1 1 3 0.43 0.03 110 V 0 -1 -1 -2 -1 -1 -1 -2 -2 2 0 -1 0 -1 -1 -1 0 -1 -1 3 3 2 2 2 1 2 3 3 1 2 4 2 1 2 2 3 2 1 1 61 0.14 0.03 111 T 0 -2 -1 -2 -1 -1 -2 -2 -3 1 0 -2 0 -2 -2 0 4 -3 -2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 41 0.33 0.06 112 N -1 -1 5 0 -3 -1 -1 -1 0 -3 -4 -1 -3 -4 5 0 -1 -4 -3 -3 0 0 59 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0.93 0.06 113 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 114 A 3 0 -1 -1 -1 4 0 -1 -1 -2 -2 0 -1 -3 -1 1 0 -3 -2 -1 59 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.38 0.06 115 V -1 -1 -2 -2 -2 4 0 -3 -1 1 0 0 0 -2 -2 -1 0 -3 -2 3 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0.27 0.06 116 K -1 2 0 -1 -3 1 1 -2 -1 -3 -3 5 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0.61 0.06 117 I -1 -3 -4 -4 -1 -3 -3 -4 -4 4 1 -3 1 -1 -3 -2 -1 -3 -2 4 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 41 0.43 0.06 118 S 1 -1 0 -1 -1 -1 -1 -1 -1 -2 -2 -1 -1 -3 -1 4 4 -3 -2 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0.44 0.06 119 E -1 -1 0 5 -4 1 4 -2 -1 -4 -4 0 -3 -4 -2 0 -1 -4 -3 -3 0 0 0 41 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0.74 0.06 120 E -1 -1 0 5 -4 1 4 -2 -1 -4 -4 0 -3 -4 -2 0 -1 -4 -3 -3 0 0 0 41 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0.74 0.06 121 A 4 -1 -1 -1 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 3 1 -3 -2 -1 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0.40 0.06 122 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 123 M 2 -2 -2 -3 -1 -1 -2 -1 -2 0 1 -1 5 -1 -2 0 -1 -2 -2 0 41 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0.28 0.06 124 I -2 -3 -4 -4 -2 -3 -3 -4 -3 4 3 -3 1 0 -3 -3 -1 -3 -1 2 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0 0 0 0 0 0 0.43 0.06 125 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 126 N -2 -1 6 1 -3 0 0 -1 0 -4 -4 0 -3 -3 -2 0 0 -4 -2 -3 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.83 0.06 127 V -1 -3 -3 -4 -1 -3 -3 -4 -4 4 1 -3 1 -1 -3 -2 -1 -3 -2 4 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 59 0.42 0.06 128 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 129 G 3 -2 -1 -2 -2 -2 -2 5 -2 -3 -3 -1 -2 -3 -2 0 -1 -3 -3 -2 41 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0.64 0.06 130 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 131 L -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -2 -1 3 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 41 0.39 0.06 132 G -1 -2 0 -2 -3 -1 -1 5 6 -4 -4 -1 -3 -3 -2 -1 -2 -3 0 -4 0 0 0 0 0 0 0 59 41 0 0 0 0 0 0 0 0 0 0 0 0.73 0.06 133 W -3 -3 -4 -5 -3 -2 -3 -3 -3 -3 -2 -3 -2 1 -4 -3 -3 12 2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 2.45 0.06 134 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 135 M -1 -2 -3 -3 -2 -1 -2 -3 -2 1 2 -2 7 0 -3 -2 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.47 0.06 136 G 0 -2 0 -1 -2 -1 -1 5 -2 -4 -4 -1 -2 -3 -2 3 0 -3 -3 -3 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 41 0 0 0 0 0.64 0.06 137 Q -1 1 0 -1 -3 5 1 -2 0 -3 -3 4 -1 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 59 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0.57 0.06 138 N -2 -1 5 4 -3 0 0 -1 0 -4 -4 -1 -3 -4 -2 0 -1 -4 -3 -3 0 0 59 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.73 0.06 139 F -2 -3 -4 -4 -2 -3 -4 -4 -2 3 1 -3 0 5 -4 -3 -2 0 2 1 0 0 0 0 0 0 0 0 0 41 0 0 0 59 0 0 0 0 0 0 0.50 0.06 140 W -3 -3 -4 -5 -3 -2 -3 -3 -3 -3 -2 -3 -2 1 -4 -3 -3 12 2 -3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 2.45 0.06 141 L -2 -3 -4 -4 -2 -2 -3 -4 -3 1 4 -3 2 0 -3 -3 -1 -2 -1 1 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0.54 0.06 142 K -1 4 0 -1 -4 1 0 -2 -1 -3 -3 4 -2 -3 -2 -1 -1 -3 -2 -3 0 41 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 0.61 0.06 143 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 144 E -1 0 0 1 -4 2 6 -2 0 -4 -3 1 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0.82 0.06 145 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 146 V -1 -3 -3 -4 -1 -3 -3 -4 -4 4 1 -3 1 -1 -3 -2 -1 -3 -2 4 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 0 59 0.42 0.06 147 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 148 S 0 -1 4 0 -2 0 0 -1 0 -3 -3 0 -2 -3 -2 3 1 -4 -2 -2 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0.49 0.06 149 F -1 -3 -3 -4 -2 -3 -3 -4 -2 1 0 -3 0 5 -3 -2 -1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 41 0.47 0.06 150 A 5 -2 -2 -2 -1 -1 -1 0 -2 -2 -2 -1 -1 -3 -1 1 0 -3 -2 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.48 0.06 151 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 152 A 3 -2 -2 -3 -1 -1 -2 -1 -2 0 0 -1 4 -1 -2 0 0 -2 -2 0 59 0 0 0 0 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0.28 0.06 153 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 154 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 155 D -2 -1 1 5 -4 1 4 -2 -1 -4 -4 0 -3 -4 -2 0 -1 -4 -3 -3 0 0 0 59 0 0 41 0 0 0 0 0 0 0 0 0 0 0 0 0 0.78 0.06 156 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 157 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 158 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 159 D -2 -2 1 7 -4 -1 1 -2 -1 -4 -4 -1 -3 -4 -2 0 -1 -5 -3 -4 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.03 0.06 160 K 0 1 0 -1 -2 1 0 -1 -1 -3 -3 4 -2 -3 -1 3 0 -3 -2 -2 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 41 0 0 0 0 0.41 0.06 161 Y -2 -2 -2 -3 -3 -2 -2 -3 2 -2 -1 -2 -1 3 -3 -2 -2 2 8 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0.98 0.06 162 S 0 -1 0 0 -2 1 3 -1 -1 -3 -3 0 -2 -3 -1 3 1 -3 -2 -2 0 0 0 0 0 0 41 0 0 0 0 0 0 0 0 59 0 0 0 0 0.46 0.06 163 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 164 F -1 -3 -3 -4 -2 -3 -3 -4 -2 1 0 -3 0 5 -3 -2 -1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 41 0.47 0.06 165 Q -1 1 0 -1 -3 6 2 -2 0 -3 -2 1 -1 -4 -2 0 -1 -2 -2 -3 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.75 0.06 166 L -1 -3 -4 -4 -1 -3 -3 -4 -3 2 3 -3 1 0 -3 -2 -1 -2 -1 3 0 0 0 0 0 0 0 0 0 0 59 0 0 0 0 0 0 0 0 41 0.39 0.06 167 S 1 -1 0 0 -1 0 0 0 -1 -3 -3 0 -2 -3 -1 5 1 -3 -2 -2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0.53 0.06 168 I -2 -3 -4 -4 -2 -3 -3 -4 -3 4 3 -3 1 0 -3 -3 -1 -3 -1 2 0 0 0 0 0 0 0 0 0 59 41 0 0 0 0 0 0 0 0 0 0.43 0.06 169 G 0 -3 -1 -2 -3 -2 -2 6 -2 -4 -4 -2 -3 -4 -2 0 -2 -3 -3 -4 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 1.13 0.06 170 K -1 2 0 -1 -3 1 1 -2 -1 -3 -3 5 -2 -4 -1 0 -1 -3 -2 -3 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0.61 0.06 171 Q -1 4 0 -1 -4 5 1 -2 0 -3 -2 2 -1 -3 -2 -1 -1 -3 -2 -3 0 41 0 0 0 59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.63 0.06 172 F -3 -3 -3 -4 -3 -4 -4 -4 -2 0 0 -4 0 7 -4 -3 -2 1 3 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0.86 0.06 K Lambda Standard Ungapped 0.1368 0.3170 Standard Gapped 0.0410 0.2670 PSI Ungapped 0.1506 0.3161 PSI Gapped 0.0461 0.2670 reprof-1.0.1/examples/example.Q.reprof0000644015075101507510000001350511701323070014630 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 0 0 98 169 90 9 6 e e 2 G L 9 1 1 96 75 90 9 0 e e 3 E L 8 3 5 90 174 90 9 0 e e 4 L L 8 1 8 89 0 0 0 0 b b 5 P L 8 2 5 91 57 42 6 0 e e 6 N L 5 5 20 73 87 56 7 0 e e 7 Y E 0 4 49 46 44 20 4 0 e i 8 F E 3 2 65 32 0 0 0 0 b b 9 Y E 7 0 88 10 0 0 0 0 b b 10 L E 4 0 71 28 0 0 0 1 b b 11 G E 1 1 56 42 0 0 0 1 b b 12 A E 1 2 57 40 0 0 0 1 b b 13 G E 1 3 56 40 0 0 0 0 b b 14 T E 0 5 51 43 79 56 7 0 e e 15 I E 4 2 72 24 0 0 0 2 b b 16 A E 4 2 69 28 0 0 0 0 b b 17 F E 3 1 65 32 0 0 0 0 b b 18 D E 6 1 80 18 91 56 7 0 e e 19 V E 1 2 54 43 0 0 0 1 b b 20 S L 3 4 30 65 93 72 8 0 e e 21 A L 1 6 37 56 31 30 5 0 e i 22 Y E 0 4 50 45 66 30 5 0 e i 23 G L 4 2 26 70 0 0 0 0 b b 24 D L 5 5 17 77 117 72 8 0 e e 25 N L 7 6 10 83 141 90 9 0 e e 26 S L 6 8 12 78 72 56 7 0 e e 27 G L 7 9 8 82 75 90 9 0 e e 28 S L 7 9 9 81 72 56 7 0 e e 29 E L 3 13 26 60 139 72 8 0 e e 30 L L 3 7 30 62 19 12 3 0 b i 31 S L 5 4 18 77 72 56 7 0 e e 32 T L 7 2 9 88 79 56 7 0 e e 33 P L 7 3 11 85 97 72 8 0 e e 34 N L 1 3 42 54 47 30 5 0 e i 35 F E 6 1 81 17 0 0 0 0 b b 36 T E 7 0 88 10 42 30 5 0 e i 37 I E 7 0 86 12 0 0 0 4 b b 38 G E 8 1 91 6 0 0 0 1 b b 39 F E 3 2 65 32 0 0 0 2 b b 40 G L 1 3 42 53 0 0 0 1 b b 41 K L 0 6 44 49 114 56 7 0 e e 42 N E 0 4 49 45 47 30 5 0 e i 43 F L 2 7 31 60 0 0 0 2 b b 44 N L 5 5 18 76 65 42 6 0 e e 45 E L 2 10 32 57 108 56 7 0 e e 46 H E 4 4 70 25 55 30 5 0 e i 47 V E 6 1 82 15 0 0 0 2 b b 48 A E 6 1 83 14 0 0 0 1 b b 49 V E 5 3 76 19 0 0 0 3 b b 50 E E 5 5 74 20 58 30 5 0 e i 51 G E 7 4 84 11 0 0 0 2 b b 52 L E 7 7 81 11 0 0 0 2 b b 53 F E 7 4 85 10 0 0 0 2 b b 54 R E 6 7 78 13 104 42 6 0 e e 55 Y E 2 12 56 31 44 20 4 0 e i 56 T L 0 10 42 47 0 0 0 0 b b 57 Q L 4 12 19 67 83 42 6 0 e e 58 N L 6 8 11 79 113 72 8 0 e e 59 E L 3 9 27 62 108 56 7 0 e e 60 V L 0 5 43 50 17 12 3 0 b i 61 T L 4 3 23 72 79 56 7 0 e e 62 N L 5 11 17 71 113 72 8 0 e e 63 S L 6 11 11 77 72 56 7 0 e e 64 T L 4 14 21 64 79 56 7 0 e e 65 T L 5 10 17 71 0 0 0 0 b b 66 G L 5 6 18 75 60 72 8 0 e e 67 T L 4 7 25 66 79 56 7 0 e e 68 S E 0 5 52 42 93 72 8 0 e e 69 L E 3 4 63 31 0 0 0 1 b b 70 N E 1 2 53 43 47 30 5 0 e i 71 L E 2 17 53 29 0 0 0 1 b b 72 D E 0 35 44 19 91 56 7 0 e e 73 Y H 2 54 31 14 0 0 0 0 b b 74 Y H 1 46 30 23 0 0 0 0 b b 75 Q H 1 43 29 27 83 42 6 0 e e 76 A L 1 30 23 45 0 0 0 0 b b 77 G L 1 28 23 47 0 0 0 3 b b 78 V H 0 36 35 28 0 0 0 2 b b 79 S E 1 28 48 23 72 56 7 0 e e 80 A E 2 24 49 26 0 0 0 0 b b 81 L E 5 13 68 18 0 0 0 2 b b 82 L E 4 6 66 26 0 0 0 2 b b 83 S L 1 4 38 56 54 42 6 0 e e 84 T L 6 8 15 76 102 72 8 0 e e 85 G L 8 5 6 87 60 72 8 0 e e 86 N L 8 5 7 87 87 56 7 0 e e 87 L L 6 6 13 79 0 0 0 0 b b 88 G L 8 1 7 90 47 56 7 0 e e 89 D L 8 5 6 88 117 72 8 0 e e 90 T L 7 5 10 84 59 42 6 0 e e 91 P L 2 30 15 54 0 0 0 0 b b 92 I H 4 63 17 19 0 0 0 0 b b 93 S H 5 69 14 15 72 56 7 0 e e 94 L H 7 82 7 10 0 0 0 1 b b 95 F H 5 70 14 14 0 0 0 0 b b 96 G H 4 63 16 19 0 0 0 2 b b 97 R H 1 52 32 15 74 30 5 0 e i 98 L E 0 36 43 19 0 0 0 4 b b 99 S E 0 37 42 20 39 30 5 0 e i 100 G E 0 24 38 37 0 0 0 1 b b 101 L L 1 23 32 44 0 0 0 0 b b 102 I L 0 11 40 47 0 0 0 1 b b 103 T L 0 5 46 47 79 56 7 0 e e 104 Q L 0 10 42 47 110 56 7 0 e e 105 A L 1 11 38 49 0 0 0 1 b b 106 N E 1 13 51 34 87 56 7 0 e e 107 M E 4 8 65 25 0 0 0 1 b b 108 Y E 4 4 72 22 44 20 4 0 e i 109 D E 1 4 56 38 68 42 6 0 e e 110 V L 1 3 38 57 42 30 5 0 e i 111 T L 5 1 20 78 0 0 0 0 b b 112 N L 8 3 5 90 65 42 6 0 e e 113 N L 7 6 9 84 113 72 8 0 e e 114 A E 0 6 48 44 59 56 7 0 e e 115 V E 4 2 72 25 79 56 7 0 e e 116 K E 7 1 84 13 114 56 7 0 e e 117 I E 4 2 71 25 0 0 0 0 b b 118 S E 0 6 48 45 54 42 6 0 e e 119 E L 4 19 20 60 139 72 8 0 e e 120 E L 5 15 10 74 108 56 7 0 e e 121 A L 7 10 6 82 0 0 0 2 b b 122 G L 7 7 9 82 25 30 5 0 e i 123 M L 2 12 31 56 0 0 0 1 b b 124 I E 4 13 65 21 0 0 0 2 b b 125 F E 6 4 78 16 0 0 0 0 b b 126 N E 7 4 83 11 47 30 5 0 e i 127 V E 2 3 59 37 0 0 0 2 b b 128 G L 0 4 42 52 0 0 0 1 b b 129 G L 3 5 27 67 0 0 0 1 b b 130 G L 1 3 39 56 47 56 7 0 e e 131 L L 0 3 46 50 0 0 0 1 b b 132 G L 3 1 30 67 25 30 5 0 e i 133 W L 0 5 47 47 45 20 4 0 e i 134 D E 2 5 57 36 48 30 5 0 e i 135 M L 6 6 12 80 0 0 0 1 b b 136 G L 7 5 11 83 0 0 0 0 b b 137 Q L 6 5 12 81 110 56 7 0 e e 138 N L 4 5 24 70 87 56 7 0 e e 139 F E 3 3 65 30 11 6 2 0 b b 140 W E 5 1 79 19 13 6 2 0 b b 141 L E 3 1 67 30 0 0 0 2 b b 142 K E 3 1 66 31 61 30 5 0 e i 143 A L 0 8 44 47 0 0 0 4 b b 144 E E 3 20 58 20 108 56 7 0 e e 145 Y E 5 16 68 14 26 12 3 0 b i 146 V E 6 15 75 9 0 0 0 2 b b 147 Y E 5 14 72 13 0 0 0 0 b b 148 S E 2 27 55 17 39 30 5 0 e i 149 F E 0 35 41 22 0 0 0 2 b b 150 A L 0 31 27 40 0 0 0 2 b b 151 D L 2 32 15 52 68 42 6 0 e e 152 A L 7 10 8 80 44 42 6 0 e e 153 G L 5 9 19 71 0 0 0 1 b b 154 F H 0 40 19 39 0 0 0 0 b b 155 D H 3 59 12 27 91 56 7 0 e e 156 D H 2 57 11 30 68 42 6 0 e e 157 F H 1 54 8 37 0 0 0 0 b b 158 Y L 3 28 12 58 44 20 4 0 e i 159 D L 3 23 18 58 91 56 7 0 e e 160 K L 4 19 14 66 114 56 7 0 e e 161 Y L 5 9 18 72 26 12 3 0 b i 162 S L 6 4 14 80 72 56 7 0 e e 163 G L 0 3 47 48 60 72 8 0 e e 164 F E 7 1 85 13 0 0 0 0 b b 165 Q E 8 0 91 7 59 30 5 0 e i 166 L E 7 1 86 12 0 0 0 1 b b 167 S E 7 2 84 13 54 42 6 0 e e 168 I E 3 2 68 28 0 0 0 1 b b 169 G L 0 2 45 52 35 42 6 0 e e 170 K L 4 2 24 72 147 72 8 0 e e 171 Q L 3 1 29 68 142 72 8 0 e e 172 F L 9 0 2 97 177 90 9 1 e e reprof-1.0.1/examples/mutations_example.Q.reprof0000644015075101507510000001350511703027672016746 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 0 0 98 169 90 9 6 e e 2 G L 9 1 1 96 75 90 9 0 e e 3 E L 8 3 5 90 174 90 9 0 e e 4 L L 8 1 8 89 0 0 0 0 b b 5 P L 8 2 5 91 57 42 6 0 e e 6 N L 5 5 20 73 87 56 7 0 e e 7 Y E 0 4 49 46 44 20 4 0 e i 8 F E 3 2 65 32 0 0 0 0 b b 9 Y E 7 0 88 10 0 0 0 0 b b 10 L E 4 0 71 28 0 0 0 1 b b 11 G E 1 1 56 42 0 0 0 1 b b 12 A E 1 2 57 40 0 0 0 1 b b 13 G E 1 3 56 40 0 0 0 0 b b 14 T E 0 5 51 43 79 56 7 0 e e 15 I E 4 2 72 24 0 0 0 2 b b 16 A E 4 2 69 28 0 0 0 0 b b 17 F E 3 1 65 32 0 0 0 0 b b 18 D E 6 1 80 18 91 56 7 0 e e 19 V E 1 2 54 43 0 0 0 1 b b 20 S L 3 4 30 65 93 72 8 0 e e 21 A L 1 6 37 56 31 30 5 0 e i 22 Y E 0 4 50 45 66 30 5 0 e i 23 G L 4 2 26 70 0 0 0 0 b b 24 D L 5 5 17 77 117 72 8 0 e e 25 N L 7 6 10 83 141 90 9 0 e e 26 S L 6 8 12 78 72 56 7 0 e e 27 G L 7 9 8 82 75 90 9 0 e e 28 S L 7 9 9 81 72 56 7 0 e e 29 E L 3 13 26 60 139 72 8 0 e e 30 L L 3 7 30 62 19 12 3 0 b i 31 S L 5 4 18 77 72 56 7 0 e e 32 T L 7 2 9 88 79 56 7 0 e e 33 P L 7 3 11 85 97 72 8 0 e e 34 N L 1 3 42 54 47 30 5 0 e i 35 F E 6 1 81 17 0 0 0 0 b b 36 T E 7 0 88 10 42 30 5 0 e i 37 I E 7 0 86 12 0 0 0 4 b b 38 G E 8 1 91 6 0 0 0 1 b b 39 F E 3 2 65 32 0 0 0 2 b b 40 G L 1 3 42 53 0 0 0 1 b b 41 K L 0 6 44 49 114 56 7 0 e e 42 N E 0 4 49 45 47 30 5 0 e i 43 F L 2 7 31 60 0 0 0 2 b b 44 N L 5 5 18 76 65 42 6 0 e e 45 E L 2 10 32 57 108 56 7 0 e e 46 H E 4 4 70 25 55 30 5 0 e i 47 V E 6 1 82 15 0 0 0 2 b b 48 A E 6 1 83 14 0 0 0 1 b b 49 V E 5 3 76 19 0 0 0 3 b b 50 E E 5 5 74 20 58 30 5 0 e i 51 G E 7 4 84 11 0 0 0 2 b b 52 L E 7 7 81 11 0 0 0 2 b b 53 F E 7 4 85 10 0 0 0 2 b b 54 R E 6 7 78 13 104 42 6 0 e e 55 Y E 2 12 56 31 44 20 4 0 e i 56 T L 0 10 42 47 0 0 0 0 b b 57 Q L 4 12 19 67 83 42 6 0 e e 58 N L 6 8 11 79 113 72 8 0 e e 59 E L 3 9 27 62 108 56 7 0 e e 60 V L 0 5 43 50 17 12 3 0 b i 61 T L 4 3 23 72 79 56 7 0 e e 62 N L 5 11 17 71 113 72 8 0 e e 63 S L 6 11 11 77 72 56 7 0 e e 64 T L 4 14 21 64 79 56 7 0 e e 65 T L 5 10 17 71 0 0 0 0 b b 66 G L 5 6 18 75 60 72 8 0 e e 67 T L 4 7 25 66 79 56 7 0 e e 68 S E 0 5 52 42 93 72 8 0 e e 69 L E 3 4 63 31 0 0 0 1 b b 70 N E 1 2 53 43 47 30 5 0 e i 71 L E 2 17 53 29 0 0 0 1 b b 72 D E 0 35 44 19 91 56 7 0 e e 73 Y H 2 54 31 14 0 0 0 0 b b 74 Y H 1 46 30 23 0 0 0 0 b b 75 Q H 1 43 29 27 83 42 6 0 e e 76 A L 1 30 23 45 0 0 0 0 b b 77 G L 1 28 23 47 0 0 0 3 b b 78 V H 0 36 35 28 0 0 0 2 b b 79 S E 1 28 48 23 72 56 7 0 e e 80 A E 2 24 49 26 0 0 0 0 b b 81 L E 5 13 68 18 0 0 0 2 b b 82 L E 4 6 66 26 0 0 0 2 b b 83 S L 1 4 38 56 54 42 6 0 e e 84 T L 6 8 15 76 102 72 8 0 e e 85 G L 8 5 6 87 60 72 8 0 e e 86 N L 8 5 7 87 87 56 7 0 e e 87 L L 6 6 13 79 0 0 0 0 b b 88 G L 8 1 7 90 47 56 7 0 e e 89 D L 8 5 6 88 117 72 8 0 e e 90 T L 7 5 10 84 59 42 6 0 e e 91 P L 2 30 15 54 0 0 0 0 b b 92 I H 4 63 17 19 0 0 0 0 b b 93 S H 5 69 14 15 72 56 7 0 e e 94 L H 7 82 7 10 0 0 0 1 b b 95 F H 5 70 14 14 0 0 0 0 b b 96 G H 4 63 16 19 0 0 0 2 b b 97 R H 1 52 32 15 74 30 5 0 e i 98 L E 0 36 43 19 0 0 0 4 b b 99 S E 0 37 42 20 39 30 5 0 e i 100 G E 0 24 38 37 0 0 0 1 b b 101 L L 1 23 32 44 0 0 0 0 b b 102 I L 0 11 40 47 0 0 0 1 b b 103 T L 0 5 46 47 79 56 7 0 e e 104 Q L 0 10 42 47 110 56 7 0 e e 105 A L 1 11 38 49 0 0 0 1 b b 106 N E 1 13 51 34 87 56 7 0 e e 107 M E 4 8 65 25 0 0 0 1 b b 108 Y E 4 4 72 22 44 20 4 0 e i 109 D E 1 4 56 38 68 42 6 0 e e 110 V L 1 3 38 57 42 30 5 0 e i 111 T L 5 1 20 78 0 0 0 0 b b 112 N L 8 3 5 90 65 42 6 0 e e 113 N L 7 6 9 84 113 72 8 0 e e 114 A E 0 6 48 44 59 56 7 0 e e 115 V E 4 2 72 25 79 56 7 0 e e 116 K E 7 1 84 13 114 56 7 0 e e 117 I E 4 2 71 25 0 0 0 0 b b 118 S E 0 6 48 45 54 42 6 0 e e 119 E L 4 19 20 60 139 72 8 0 e e 120 E L 5 15 10 74 108 56 7 0 e e 121 A L 7 10 6 82 0 0 0 2 b b 122 G L 7 7 9 82 25 30 5 0 e i 123 M L 2 12 31 56 0 0 0 1 b b 124 I E 4 13 65 21 0 0 0 2 b b 125 F E 6 4 78 16 0 0 0 0 b b 126 N E 7 4 83 11 47 30 5 0 e i 127 V E 2 3 59 37 0 0 0 2 b b 128 G L 0 4 42 52 0 0 0 1 b b 129 G L 3 5 27 67 0 0 0 1 b b 130 G L 1 3 39 56 47 56 7 0 e e 131 L L 0 3 46 50 0 0 0 1 b b 132 G L 3 1 30 67 25 30 5 0 e i 133 W L 0 5 47 47 45 20 4 0 e i 134 D E 2 5 57 36 48 30 5 0 e i 135 M L 6 6 12 80 0 0 0 1 b b 136 G L 7 5 11 83 0 0 0 0 b b 137 Q L 6 5 12 81 110 56 7 0 e e 138 N L 4 5 24 70 87 56 7 0 e e 139 F E 3 3 65 30 11 6 2 0 b b 140 W E 5 1 79 19 13 6 2 0 b b 141 L E 3 1 67 30 0 0 0 2 b b 142 K E 3 1 66 31 61 30 5 0 e i 143 A L 0 8 44 47 0 0 0 4 b b 144 E E 3 20 58 20 108 56 7 0 e e 145 Y E 5 16 68 14 26 12 3 0 b i 146 V E 6 15 75 9 0 0 0 2 b b 147 Y E 5 14 72 13 0 0 0 0 b b 148 S E 2 27 55 17 39 30 5 0 e i 149 F E 0 35 41 22 0 0 0 2 b b 150 A L 0 31 27 40 0 0 0 2 b b 151 D L 2 32 15 52 68 42 6 0 e e 152 A L 7 10 8 80 44 42 6 0 e e 153 G L 5 9 19 71 0 0 0 1 b b 154 F H 0 40 19 39 0 0 0 0 b b 155 D H 3 59 12 27 91 56 7 0 e e 156 D H 2 57 11 30 68 42 6 0 e e 157 F H 1 54 8 37 0 0 0 0 b b 158 Y L 3 28 12 58 44 20 4 0 e i 159 D L 3 23 18 58 91 56 7 0 e e 160 K L 4 19 14 66 114 56 7 0 e e 161 Y L 5 9 18 72 26 12 3 0 b i 162 S L 6 4 14 80 72 56 7 0 e e 163 G L 0 3 47 48 60 72 8 0 e e 164 F E 7 1 85 13 0 0 0 0 b b 165 Q E 8 0 91 7 59 30 5 0 e i 166 L E 7 1 86 12 0 0 0 1 b b 167 S E 7 2 84 13 54 42 6 0 e e 168 I E 3 2 68 28 0 0 0 1 b b 169 G L 0 2 45 52 35 42 6 0 e e 170 K L 4 2 24 72 147 72 8 0 e e 171 Q L 3 1 29 68 142 72 8 0 e e 172 F L 9 0 2 97 177 90 9 1 e e reprof-1.0.1/examples/mutations_example.Q.reprof_F172P0000644015075101507510000001360311703027672017564 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 1 2 96 169 90 9 4 e e 2 G L 8 2 4 92 60 72 8 0 e e 3 E L 6 3 14 81 139 72 8 0 e e 4 L L 7 2 13 83 9 6 2 0 b b 5 P L 7 4 11 84 57 42 6 0 e e 6 N L 4 9 22 67 113 72 8 0 e e 7 Y E 1 14 51 33 44 20 4 0 e i 8 F E 5 11 71 17 0 0 0 2 b b 9 Y E 6 6 81 11 44 20 4 0 e i 10 L E 2 6 58 34 0 0 0 0 b b 11 G L 4 3 25 70 0 0 0 0 b b 12 A L 4 5 23 71 76 72 8 0 e e 13 G L 1 3 38 58 0 0 0 0 b b 14 T E 2 3 62 34 42 30 5 0 e i 15 I E 7 2 86 11 0 0 0 1 b b 16 A E 8 2 88 8 0 0 0 1 b b 17 F E 7 2 88 9 0 0 0 1 b b 18 D E 7 3 85 11 32 20 4 0 e i 19 V E 6 3 82 13 0 0 0 2 b b 20 S E 5 6 75 18 54 42 6 0 e e 21 A E 3 7 65 26 0 0 0 0 b b 22 Y E 1 8 53 38 66 30 5 0 e i 23 G L 4 4 25 69 25 30 5 0 e i 24 D L 6 5 12 81 117 72 8 0 e e 25 N L 7 5 8 85 141 90 9 1 e e 26 S L 8 5 6 87 72 56 7 0 e e 27 G L 7 8 7 83 60 72 8 0 e e 28 S L 6 13 12 73 72 56 7 0 e e 29 E L 1 15 34 49 139 72 8 0 e e 30 L L 2 13 32 54 19 12 3 0 b i 31 S L 4 6 23 69 54 42 6 0 e e 32 T L 7 3 11 84 42 30 5 0 e i 33 P L 7 5 11 82 76 56 7 0 e e 34 N L 3 8 28 62 113 72 8 0 e e 35 F E 4 9 67 23 0 0 0 1 b b 36 T E 4 5 69 24 59 42 6 0 e e 37 I E 5 7 73 18 0 0 0 0 b b 38 G E 1 5 55 38 25 30 5 0 e i 39 F L 0 6 44 48 0 0 0 0 b b 40 G L 3 7 31 61 35 42 6 0 e e 41 K L 2 10 31 57 114 56 7 0 e e 42 N L 3 11 24 64 113 72 8 0 e e 43 F L 3 18 25 55 23 12 3 0 b i 44 N L 5 10 16 72 113 72 8 0 e e 45 E L 1 20 32 47 139 72 8 0 e e 46 H E 2 13 58 28 55 30 5 0 e i 47 V E 5 9 70 20 0 0 0 2 b b 48 A E 4 7 68 23 0 0 0 2 b b 49 V E 4 13 65 21 0 0 0 2 b b 50 E E 2 11 58 29 108 56 7 0 e e 51 G E 1 12 52 34 0 0 0 2 b b 52 L E 2 14 55 29 0 0 0 1 b b 53 F E 5 8 74 16 0 0 0 0 b b 54 R E 5 8 73 18 104 42 6 0 e e 55 Y E 5 9 72 18 44 20 4 0 e i 56 T E 3 8 61 30 0 0 0 0 b b 57 Q E 0 12 44 42 83 42 6 0 e e 58 N L 5 9 17 72 113 72 8 0 e e 59 E L 4 11 24 64 108 56 7 0 e e 60 V L 1 10 38 50 59 42 6 0 e e 61 T L 1 8 38 52 59 42 6 0 e e 62 N L 4 5 24 70 141 90 9 0 e e 63 S L 4 6 23 70 54 42 6 0 e e 64 T L 4 5 24 70 102 72 8 0 e e 65 T L 5 4 19 76 102 72 8 0 e e 66 G L 6 3 16 80 25 30 5 0 e i 67 T L 2 5 36 58 28 20 4 0 e i 68 S E 3 8 63 28 54 42 6 0 e e 69 L E 3 10 60 29 0 0 0 1 b b 70 N L 0 7 43 48 65 42 6 0 e e 71 L E 0 20 42 37 0 0 0 0 b b 72 D E 0 21 40 38 68 42 6 0 e e 73 Y E 1 30 44 25 0 0 0 0 b b 74 Y E 1 29 47 23 0 0 0 0 b b 75 Q E 0 33 39 27 110 56 7 0 e e 76 A L 1 30 28 41 59 56 7 0 e e 77 G L 1 22 31 45 0 0 0 1 b b 78 V E 1 29 42 28 0 0 0 0 b b 79 S E 2 31 53 14 72 56 7 0 e e 80 A E 3 29 62 8 0 0 0 4 b b 81 L E 3 29 63 7 0 0 0 2 b b 82 L E 2 27 56 15 0 0 0 0 b b 83 S E 1 20 45 34 0 0 0 0 b b 84 T L 4 12 19 68 127 90 9 1 e e 85 G L 7 6 10 82 60 72 8 0 e e 86 N L 6 6 14 79 141 90 9 0 e e 87 L L 5 8 18 73 118 72 8 0 e e 88 G L 7 4 10 85 60 72 8 0 e e 89 D L 6 5 13 81 146 90 9 0 e e 90 T L 7 4 12 82 42 30 5 0 e i 91 P L 5 10 18 70 0 0 0 0 b b 92 I E 1 20 49 30 10 6 2 0 b b 93 S E 2 19 53 27 54 42 6 0 e e 94 L E 1 30 45 23 0 0 0 2 b b 95 F E 1 34 48 16 0 0 0 0 b b 96 G E 1 29 44 25 0 0 0 0 b b 97 R E 0 37 39 23 104 42 6 0 e e 98 L E 0 36 41 21 0 0 0 1 b b 99 S H 0 38 32 29 54 42 6 0 e e 100 G L 0 33 32 34 60 72 8 0 e e 101 L E 1 28 43 28 49 30 5 0 e i 102 I E 2 24 53 21 0 0 0 0 b b 103 T E 0 18 45 36 42 30 5 0 e i 104 Q L 0 27 35 37 110 56 7 0 e e 105 A L 0 22 33 43 0 0 0 1 b b 106 N L 0 18 38 42 65 42 6 0 e e 107 M E 0 20 44 35 0 0 0 0 b b 108 Y E 2 15 53 31 44 20 4 0 e i 109 D E 0 13 45 41 117 72 8 0 e e 110 V L 2 10 30 58 0 0 0 1 b b 111 T L 4 7 22 70 102 72 8 0 e e 112 N L 6 7 12 79 87 56 7 0 e e 113 N L 6 10 13 76 87 56 7 0 e e 114 A E 0 16 44 38 0 0 0 1 b b 115 V E 3 13 63 23 0 0 0 0 b b 116 K E 5 11 71 17 114 56 7 0 e e 117 I E 5 9 73 16 0 0 0 1 b b 118 S E 2 11 58 29 54 42 6 0 e e 119 E L 1 22 31 45 108 56 7 0 e e 120 E L 1 26 29 43 139 72 8 0 e e 121 A L 3 16 21 61 0 0 0 2 b b 122 G L 4 9 24 65 0 0 0 0 b b 123 M E 1 7 53 39 0 0 0 0 b b 124 I E 6 5 82 12 0 0 0 1 b b 125 F E 7 5 86 8 0 0 0 1 b b 126 N E 6 4 78 16 65 42 6 0 e e 127 V E 3 6 64 28 0 0 0 1 b b 128 G L 3 4 31 63 60 72 8 0 e e 129 G L 6 4 17 78 60 72 8 0 e e 130 G L 4 4 25 69 35 42 6 0 e e 131 L L 4 5 26 67 0 0 0 0 b b 132 G L 5 3 19 76 0 0 0 0 b b 133 W L 3 8 28 63 13 6 2 0 b b 134 D L 4 7 21 70 91 56 7 0 e e 135 M L 5 10 15 73 56 30 5 0 e i 136 G L 5 9 16 73 0 0 0 0 b b 137 Q L 2 13 30 56 59 30 5 0 e i 138 N E 1 8 53 38 65 42 6 0 e e 139 F E 5 6 74 19 0 0 0 0 b b 140 W E 6 4 82 12 68 30 5 0 e i 141 L E 7 4 83 11 0 0 0 1 b b 142 K E 5 4 74 21 86 42 6 0 e e 143 A E 5 7 71 21 0 0 0 3 b b 144 E E 5 8 75 16 81 42 6 0 e e 145 Y E 7 6 85 8 26 12 3 0 b i 146 V E 8 5 88 6 0 0 0 2 b b 147 Y E 7 7 83 8 66 30 5 0 e i 148 S E 6 11 75 12 54 42 6 0 e e 149 F E 3 23 59 17 0 0 0 1 b b 150 A L 1 23 28 47 0 0 0 2 b b 151 D L 2 26 16 56 117 72 8 0 e e 152 A L 4 21 10 67 76 72 8 0 e e 153 G L 7 9 8 82 60 72 8 0 e e 154 F L 2 28 16 54 11 6 2 0 b b 155 D L 1 35 13 51 68 42 6 0 e e 156 D H 2 51 17 30 91 56 7 0 e e 157 F H 1 51 14 34 0 0 0 0 b b 158 Y H 1 46 19 34 13 6 2 0 b b 159 D L 2 30 16 52 91 56 7 0 e e 160 K L 2 28 14 56 147 72 8 0 e e 161 Y L 3 24 20 55 66 30 5 0 e i 162 S L 5 12 14 72 72 56 7 0 e e 163 G L 5 8 18 73 47 56 7 0 e e 164 F E 0 7 48 44 0 0 0 0 b b 165 Q E 4 6 71 22 83 42 6 0 e e 166 L E 4 6 69 23 0 0 0 1 b b 167 S E 3 4 65 29 72 56 7 0 e e 168 I E 2 4 58 36 94 56 7 0 e e 169 G L 3 1 31 66 60 72 8 0 e e 170 K L 5 2 23 74 147 72 8 1 e e 171 Q L 7 1 11 87 142 72 8 0 e e 172 P L 9 1 2 95 122 90 9 6 e e reprof-1.0.1/examples/mutations_example.Q.reprof_M1Q0000644015075101507510000001360011703027672017420 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 Q L 9 1 2 95 178 90 9 4 e e 2 G L 8 2 4 93 60 72 8 0 e e 3 E L 7 2 12 84 174 90 9 0 e e 4 L L 6 2 13 83 9 6 2 0 b b 5 P L 6 4 12 82 57 42 6 0 e e 6 N L 4 8 25 66 113 72 8 0 e e 7 Y E 2 12 56 31 44 20 4 0 e i 8 F E 5 9 73 17 0 0 0 2 b b 9 Y E 7 6 82 11 44 20 4 0 e i 10 L E 2 6 59 34 0 0 0 0 b b 11 G L 4 3 26 69 0 0 0 0 b b 12 A L 4 5 23 71 76 72 8 0 e e 13 G L 1 3 39 57 0 0 0 0 b b 14 T E 2 2 63 33 42 30 5 0 e i 15 I E 7 2 86 11 0 0 0 1 b b 16 A E 8 2 89 8 0 0 0 1 b b 17 F E 7 2 88 9 0 0 0 1 b b 18 D E 7 3 85 11 32 20 4 0 e i 19 V E 6 3 82 13 0 0 0 2 b b 20 S E 5 6 75 18 54 42 6 0 e e 21 A E 4 7 66 26 0 0 0 0 b b 22 Y E 1 8 53 37 66 30 5 0 e i 23 G L 4 4 25 69 25 30 5 0 e i 24 D L 6 5 12 81 117 72 8 0 e e 25 N L 7 5 8 85 141 90 9 1 e e 26 S L 8 5 6 87 72 56 7 0 e e 27 G L 7 8 7 83 60 72 8 0 e e 28 S L 6 13 12 73 72 56 7 0 e e 29 E L 1 15 35 49 139 72 8 0 e e 30 L L 2 12 33 53 19 12 3 0 b i 31 S L 4 6 23 69 54 42 6 0 e e 32 T L 7 3 11 84 42 30 5 0 e i 33 P L 7 5 11 82 76 56 7 0 e e 34 N L 3 8 28 62 113 72 8 0 e e 35 F E 4 9 67 23 0 0 0 1 b b 36 T E 4 5 69 24 59 42 6 0 e e 37 I E 5 7 73 18 0 0 0 0 b b 38 G E 1 5 55 38 25 30 5 0 e i 39 F L 0 6 44 48 0 0 0 0 b b 40 G L 3 7 31 61 35 42 6 0 e e 41 K L 2 10 31 57 114 56 7 0 e e 42 N L 3 11 24 64 113 72 8 0 e e 43 F L 3 18 25 55 23 12 3 0 b i 44 N L 5 10 16 72 113 72 8 0 e e 45 E L 1 20 32 47 139 72 8 0 e e 46 H E 2 13 58 28 55 30 5 0 e i 47 V E 5 9 70 20 0 0 0 2 b b 48 A E 4 7 68 23 0 0 0 2 b b 49 V E 4 13 65 21 0 0 0 2 b b 50 E E 2 11 58 29 108 56 7 0 e e 51 G E 1 12 52 34 0 0 0 2 b b 52 L E 2 14 55 29 0 0 0 1 b b 53 F E 5 8 74 16 0 0 0 0 b b 54 R E 5 8 73 18 104 42 6 0 e e 55 Y E 5 9 72 18 44 20 4 0 e i 56 T E 3 8 61 30 0 0 0 0 b b 57 Q E 0 12 44 42 83 42 6 0 e e 58 N L 5 9 17 72 113 72 8 0 e e 59 E L 4 11 24 64 108 56 7 0 e e 60 V L 1 10 38 50 59 42 6 0 e e 61 T L 1 8 38 52 59 42 6 0 e e 62 N L 4 5 24 70 141 90 9 0 e e 63 S L 4 6 23 70 54 42 6 0 e e 64 T L 4 5 24 70 102 72 8 0 e e 65 T L 5 4 19 76 102 72 8 0 e e 66 G L 6 3 16 80 25 30 5 0 e i 67 T L 2 5 36 58 28 20 4 0 e i 68 S E 3 8 63 28 54 42 6 0 e e 69 L E 3 10 60 29 0 0 0 1 b b 70 N L 0 7 43 48 65 42 6 0 e e 71 L E 0 20 42 37 0 0 0 0 b b 72 D E 0 21 40 38 68 42 6 0 e e 73 Y E 1 30 44 25 0 0 0 0 b b 74 Y E 1 29 47 23 0 0 0 0 b b 75 Q E 0 33 39 27 110 56 7 0 e e 76 A L 1 30 28 41 59 56 7 0 e e 77 G L 1 22 31 45 0 0 0 1 b b 78 V E 1 29 42 28 0 0 0 0 b b 79 S E 2 31 53 14 72 56 7 0 e e 80 A E 3 29 62 8 0 0 0 4 b b 81 L E 3 29 63 7 0 0 0 2 b b 82 L E 2 27 56 15 0 0 0 0 b b 83 S E 1 20 45 34 0 0 0 0 b b 84 T L 4 12 19 68 127 90 9 1 e e 85 G L 7 6 10 82 60 72 8 0 e e 86 N L 6 6 14 79 141 90 9 0 e e 87 L L 5 8 18 73 118 72 8 0 e e 88 G L 7 4 10 85 60 72 8 0 e e 89 D L 6 5 13 81 146 90 9 0 e e 90 T L 7 4 12 82 42 30 5 0 e i 91 P L 5 10 18 70 0 0 0 0 b b 92 I E 1 20 49 30 10 6 2 0 b b 93 S E 2 19 53 27 54 42 6 0 e e 94 L E 1 30 45 23 0 0 0 2 b b 95 F E 1 34 48 16 0 0 0 0 b b 96 G E 1 29 44 25 0 0 0 0 b b 97 R E 0 37 39 23 104 42 6 0 e e 98 L E 0 36 41 21 0 0 0 1 b b 99 S H 0 38 32 29 54 42 6 0 e e 100 G L 0 33 32 34 60 72 8 0 e e 101 L E 1 28 43 28 49 30 5 0 e i 102 I E 2 24 53 21 0 0 0 0 b b 103 T E 0 18 45 36 42 30 5 0 e i 104 Q L 0 27 35 37 110 56 7 0 e e 105 A L 0 22 33 43 0 0 0 1 b b 106 N L 0 18 38 42 65 42 6 0 e e 107 M E 0 20 44 35 0 0 0 0 b b 108 Y E 2 15 53 31 44 20 4 0 e i 109 D E 0 13 45 41 117 72 8 0 e e 110 V L 2 10 30 58 0 0 0 1 b b 111 T L 4 7 22 70 102 72 8 0 e e 112 N L 6 7 12 79 87 56 7 0 e e 113 N L 6 10 13 76 87 56 7 0 e e 114 A E 0 16 44 38 0 0 0 1 b b 115 V E 3 13 63 23 0 0 0 0 b b 116 K E 5 11 71 17 114 56 7 0 e e 117 I E 5 9 73 16 0 0 0 1 b b 118 S E 2 11 58 29 54 42 6 0 e e 119 E L 1 22 31 45 108 56 7 0 e e 120 E L 1 26 29 43 139 72 8 0 e e 121 A L 3 16 21 61 0 0 0 2 b b 122 G L 4 9 24 65 0 0 0 0 b b 123 M E 1 7 53 39 0 0 0 0 b b 124 I E 6 5 82 12 0 0 0 1 b b 125 F E 7 5 86 8 0 0 0 1 b b 126 N E 6 4 78 16 65 42 6 0 e e 127 V E 3 6 64 28 0 0 0 1 b b 128 G L 3 4 31 63 60 72 8 0 e e 129 G L 6 4 17 78 60 72 8 0 e e 130 G L 4 4 25 69 35 42 6 0 e e 131 L L 4 5 26 67 0 0 0 0 b b 132 G L 5 3 19 76 0 0 0 0 b b 133 W L 3 8 28 63 13 6 2 0 b b 134 D L 4 7 21 70 91 56 7 0 e e 135 M L 5 10 15 73 56 30 5 0 e i 136 G L 5 9 16 73 0 0 0 0 b b 137 Q L 2 13 30 56 59 30 5 0 e i 138 N E 1 8 52 38 65 42 6 0 e e 139 F E 5 6 74 19 0 0 0 0 b b 140 W E 6 4 82 12 68 30 5 0 e i 141 L E 7 4 83 11 0 0 0 1 b b 142 K E 5 4 74 21 86 42 6 0 e e 143 A E 5 7 71 20 0 0 0 3 b b 144 E E 5 8 75 16 81 42 6 0 e e 145 Y E 7 6 85 8 26 12 3 0 b i 146 V E 8 5 87 6 0 0 0 2 b b 147 Y E 7 8 83 8 66 30 5 0 e i 148 S E 6 12 74 12 54 42 6 0 e e 149 F E 3 24 58 17 0 0 0 1 b b 150 A L 1 24 28 46 0 0 0 2 b b 151 D L 2 27 16 56 117 72 8 0 e e 152 A L 4 22 10 66 76 72 8 0 e e 153 G L 7 9 8 82 60 72 8 0 e e 154 F L 2 29 15 54 11 6 2 0 b b 155 D L 1 35 13 50 68 42 6 0 e e 156 D H 2 52 17 30 91 56 7 0 e e 157 F H 1 52 14 33 0 0 0 0 b b 158 Y H 1 46 18 34 13 6 2 0 b b 159 D L 2 31 16 51 91 56 7 0 e e 160 K L 2 29 14 55 147 72 8 0 e e 161 Y L 2 25 20 54 66 30 5 0 e i 162 S L 5 13 14 72 72 56 7 0 e e 163 G L 5 9 16 74 47 56 7 0 e e 164 F E 0 7 47 44 0 0 0 0 b b 165 Q E 5 6 72 20 83 42 6 0 e e 166 L E 5 7 73 19 0 0 0 0 b b 167 S E 4 4 71 23 54 42 6 0 e e 168 I E 3 4 63 32 0 0 0 0 b b 169 G L 1 2 40 56 35 42 6 0 e e 170 K L 2 3 34 62 147 72 8 1 e e 171 Q L 2 2 37 59 142 72 8 0 e e 172 F L 8 0 6 92 177 90 9 3 e e reprof-1.0.1/examples/mutations_example.Q.reprof_N34Y0000644015075101507510000001357311703027672017530 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 1 2 96 169 90 9 4 e e 2 G L 8 2 4 92 60 72 8 0 e e 3 E L 6 3 14 81 139 72 8 0 e e 4 L L 7 2 13 83 9 6 2 0 b b 5 P L 7 4 11 84 57 42 6 0 e e 6 N L 4 9 22 67 113 72 8 0 e e 7 Y E 1 14 51 33 44 20 4 0 e i 8 F E 5 11 71 17 0 0 0 2 b b 9 Y E 6 6 81 11 44 20 4 0 e i 10 L E 2 6 58 34 0 0 0 0 b b 11 G L 4 3 25 70 0 0 0 0 b b 12 A L 4 5 23 71 76 72 8 0 e e 13 G L 1 3 38 58 0 0 0 0 b b 14 T E 2 3 62 34 42 30 5 0 e i 15 I E 7 2 86 11 0 0 0 1 b b 16 A E 8 2 88 8 0 0 0 1 b b 17 F E 7 2 88 9 0 0 0 1 b b 18 D E 7 3 85 11 32 20 4 0 e i 19 V E 6 4 82 13 0 0 0 2 b b 20 S E 5 6 75 18 54 42 6 0 e e 21 A E 3 7 65 26 0 0 0 0 b b 22 Y E 1 8 53 38 66 30 5 0 e i 23 G L 4 4 25 69 25 30 5 0 e i 24 D L 6 5 13 81 117 72 8 0 e e 25 N L 7 5 9 84 141 90 9 1 e e 26 S L 8 5 6 87 93 72 8 0 e e 27 G L 7 8 7 84 60 72 8 0 e e 28 S L 6 13 11 74 72 56 7 0 e e 29 E L 1 16 35 47 139 72 8 0 e e 30 L L 2 14 32 52 0 0 0 0 b b 31 S L 4 7 22 70 54 42 6 0 e e 32 T L 6 4 13 81 42 30 5 0 e i 33 P L 5 7 19 72 0 0 0 0 b b 34 Y E 2 12 57 30 26 12 3 0 b i 35 F E 6 8 79 11 0 0 0 3 b b 36 T E 6 6 77 15 0 0 0 0 b b 37 I E 5 7 73 18 0 0 0 1 b b 38 G E 1 6 56 37 25 30 5 0 e i 39 F L 0 6 42 50 0 0 0 0 b b 40 G L 3 6 28 65 25 30 5 0 e i 41 K L 2 9 30 59 114 56 7 0 e e 42 N L 4 10 23 66 113 72 8 0 e e 43 F L 2 18 26 54 23 12 3 0 b i 44 N L 5 10 16 73 113 72 8 0 e e 45 E L 1 20 32 46 139 72 8 0 e e 46 H E 2 12 58 28 55 30 5 0 e i 47 V E 5 9 71 19 0 0 0 2 b b 48 A E 4 7 68 23 0 0 0 2 b b 49 V E 4 13 65 21 0 0 0 2 b b 50 E E 2 12 58 29 108 56 7 0 e e 51 G E 1 13 52 34 0 0 0 2 b b 52 L E 2 14 55 30 0 0 0 1 b b 53 F E 5 8 74 16 0 0 0 0 b b 54 R E 5 8 73 18 104 42 6 0 e e 55 Y E 5 9 71 18 44 20 4 0 e i 56 T E 3 8 61 30 0 0 0 0 b b 57 Q E 0 12 44 42 83 42 6 0 e e 58 N L 5 10 17 72 113 72 8 0 e e 59 E L 4 11 24 64 108 56 7 0 e e 60 V L 1 10 38 51 59 42 6 0 e e 61 T L 1 8 38 52 59 42 6 0 e e 62 N L 4 5 24 70 141 90 9 0 e e 63 S L 4 6 23 70 54 42 6 0 e e 64 T L 4 5 24 70 102 72 8 0 e e 65 T L 5 4 19 76 102 72 8 0 e e 66 G L 6 3 16 80 25 30 5 0 e i 67 T L 2 5 36 58 28 20 4 0 e i 68 S E 3 8 63 28 54 42 6 0 e e 69 L E 3 10 60 29 0 0 0 1 b b 70 N L 0 7 43 48 65 42 6 0 e e 71 L E 0 20 42 37 0 0 0 0 b b 72 D E 0 21 40 38 68 42 6 0 e e 73 Y E 1 30 44 25 0 0 0 0 b b 74 Y E 1 29 47 23 0 0 0 0 b b 75 Q E 0 33 39 27 110 56 7 0 e e 76 A L 1 30 28 41 59 56 7 0 e e 77 G L 1 22 31 45 0 0 0 1 b b 78 V E 1 29 42 28 0 0 0 0 b b 79 S E 2 31 53 14 72 56 7 0 e e 80 A E 3 29 62 8 0 0 0 4 b b 81 L E 3 29 63 7 0 0 0 2 b b 82 L E 2 27 56 15 0 0 0 0 b b 83 S E 1 20 45 34 0 0 0 0 b b 84 T L 4 12 19 68 127 90 9 1 e e 85 G L 7 6 10 82 60 72 8 0 e e 86 N L 6 6 14 79 141 90 9 0 e e 87 L L 5 8 18 73 118 72 8 0 e e 88 G L 7 4 10 85 60 72 8 0 e e 89 D L 6 5 13 81 146 90 9 0 e e 90 T L 7 4 12 82 42 30 5 0 e i 91 P L 5 10 18 70 0 0 0 0 b b 92 I E 1 20 49 30 10 6 2 0 b b 93 S E 2 19 53 27 54 42 6 0 e e 94 L E 1 30 45 23 0 0 0 2 b b 95 F E 1 34 48 16 0 0 0 0 b b 96 G E 1 29 44 25 0 0 0 0 b b 97 R E 0 37 39 23 104 42 6 0 e e 98 L E 0 36 41 21 0 0 0 1 b b 99 S H 0 38 32 29 54 42 6 0 e e 100 G L 0 33 32 34 60 72 8 0 e e 101 L E 1 28 43 28 49 30 5 0 e i 102 I E 2 24 53 21 0 0 0 0 b b 103 T E 0 18 45 36 42 30 5 0 e i 104 Q L 0 27 35 37 110 56 7 0 e e 105 A L 0 22 33 43 0 0 0 1 b b 106 N L 0 18 38 42 65 42 6 0 e e 107 M E 0 20 44 35 0 0 0 0 b b 108 Y E 2 15 53 31 44 20 4 0 e i 109 D E 0 13 45 41 117 72 8 0 e e 110 V L 2 10 30 58 0 0 0 1 b b 111 T L 4 7 22 70 102 72 8 0 e e 112 N L 6 7 12 79 87 56 7 0 e e 113 N L 6 10 13 76 87 56 7 0 e e 114 A E 0 16 44 38 0 0 0 1 b b 115 V E 3 13 63 23 0 0 0 0 b b 116 K E 5 11 71 17 114 56 7 0 e e 117 I E 5 9 73 16 0 0 0 1 b b 118 S E 2 11 58 29 54 42 6 0 e e 119 E L 1 22 31 45 108 56 7 0 e e 120 E L 1 26 29 43 139 72 8 0 e e 121 A L 3 16 21 61 0 0 0 2 b b 122 G L 4 9 24 65 0 0 0 0 b b 123 M E 1 7 53 39 0 0 0 0 b b 124 I E 6 5 82 12 0 0 0 1 b b 125 F E 7 5 86 8 0 0 0 1 b b 126 N E 6 4 78 16 65 42 6 0 e e 127 V E 3 6 64 28 0 0 0 1 b b 128 G L 3 4 31 63 60 72 8 0 e e 129 G L 6 4 17 78 60 72 8 0 e e 130 G L 4 4 25 69 35 42 6 0 e e 131 L L 4 5 26 67 0 0 0 0 b b 132 G L 5 3 19 76 0 0 0 0 b b 133 W L 3 8 28 63 13 6 2 0 b b 134 D L 4 7 21 70 91 56 7 0 e e 135 M L 5 10 15 73 56 30 5 0 e i 136 G L 5 9 16 73 0 0 0 0 b b 137 Q L 2 13 30 56 59 30 5 0 e i 138 N E 1 8 52 38 65 42 6 0 e e 139 F E 5 6 74 19 0 0 0 0 b b 140 W E 6 4 82 12 68 30 5 0 e i 141 L E 7 4 83 11 0 0 0 1 b b 142 K E 5 4 74 21 86 42 6 0 e e 143 A E 5 7 71 20 0 0 0 3 b b 144 E E 5 8 75 16 81 42 6 0 e e 145 Y E 7 6 85 8 26 12 3 0 b i 146 V E 8 5 87 6 0 0 0 2 b b 147 Y E 7 8 83 8 66 30 5 0 e i 148 S E 6 12 74 12 54 42 6 0 e e 149 F E 3 24 58 17 0 0 0 1 b b 150 A L 1 24 28 46 0 0 0 2 b b 151 D L 2 27 16 56 117 72 8 0 e e 152 A L 4 22 10 66 76 72 8 0 e e 153 G L 7 9 8 82 60 72 8 0 e e 154 F L 2 29 15 54 11 6 2 0 b b 155 D L 1 35 13 50 68 42 6 0 e e 156 D H 2 52 17 30 91 56 7 0 e e 157 F H 1 52 14 33 0 0 0 0 b b 158 Y H 1 46 18 34 13 6 2 0 b b 159 D L 2 31 16 51 91 56 7 0 e e 160 K L 2 29 14 55 147 72 8 0 e e 161 Y L 2 25 20 54 66 30 5 0 e i 162 S L 5 13 14 72 72 56 7 0 e e 163 G L 5 9 16 74 47 56 7 0 e e 164 F E 0 7 47 44 0 0 0 0 b b 165 Q E 5 6 72 20 83 42 6 0 e e 166 L E 5 7 73 19 0 0 0 0 b b 167 S E 4 4 71 23 54 42 6 0 e e 168 I E 3 4 63 32 0 0 0 0 b b 169 G L 1 2 40 56 35 42 6 0 e e 170 K L 2 3 34 62 147 72 8 1 e e 171 Q L 2 2 37 59 142 72 8 0 e e 172 F L 8 0 6 92 177 90 9 3 e e reprof-1.0.1/examples/mutations_example.Q.reprof_ORI0000644015075101507510000001360111703027672017454 00000000000000##General # No : Residue number (beginning with 1) # AA : Amino acid ##Secondary structure # PHEL : Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S : Reliability index (0 to 9 (most reliable)) # pH : Probability helix (0 to 1) # pE : Probability extended (0 to 1) # pL : Probability loop (0 to 1) ##Solvent accessibility # PACC : Absolute # PREL : Relative # P10 : Relative in 10 states (0 - 9 (most exposed)) # RI_A : Reliability index (0 to 9 (most reliable)) # Pbe : Two states (b = buried, e = exposed) # Pbie : Three states (b = buried, i = intermediate, e = exposed) # No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie 1 M L 9 1 2 96 169 90 9 4 e e 2 G L 8 2 4 92 60 72 8 0 e e 3 E L 6 3 14 81 139 72 8 0 e e 4 L L 7 2 13 83 9 6 2 0 b b 5 P L 7 4 11 84 57 42 6 0 e e 6 N L 4 9 22 67 113 72 8 0 e e 7 Y E 1 14 51 33 44 20 4 0 e i 8 F E 5 11 71 17 0 0 0 2 b b 9 Y E 6 6 81 11 44 20 4 0 e i 10 L E 2 6 58 34 0 0 0 0 b b 11 G L 4 3 25 70 0 0 0 0 b b 12 A L 4 5 23 71 76 72 8 0 e e 13 G L 1 3 38 58 0 0 0 0 b b 14 T E 2 3 62 34 42 30 5 0 e i 15 I E 7 2 86 11 0 0 0 1 b b 16 A E 8 2 88 8 0 0 0 1 b b 17 F E 7 2 88 9 0 0 0 1 b b 18 D E 7 3 85 11 32 20 4 0 e i 19 V E 6 3 82 13 0 0 0 2 b b 20 S E 5 6 75 18 54 42 6 0 e e 21 A E 3 7 65 26 0 0 0 0 b b 22 Y E 1 8 53 38 66 30 5 0 e i 23 G L 4 4 25 69 25 30 5 0 e i 24 D L 6 5 12 81 117 72 8 0 e e 25 N L 7 5 8 85 141 90 9 1 e e 26 S L 8 5 6 87 72 56 7 0 e e 27 G L 7 8 7 83 60 72 8 0 e e 28 S L 6 13 12 73 72 56 7 0 e e 29 E L 1 15 34 49 139 72 8 0 e e 30 L L 2 13 32 54 19 12 3 0 b i 31 S L 4 6 23 69 54 42 6 0 e e 32 T L 7 3 11 84 42 30 5 0 e i 33 P L 7 5 11 82 76 56 7 0 e e 34 N L 3 8 28 62 113 72 8 0 e e 35 F E 4 9 67 23 0 0 0 1 b b 36 T E 4 5 69 24 59 42 6 0 e e 37 I E 5 7 73 18 0 0 0 0 b b 38 G E 1 5 55 38 25 30 5 0 e i 39 F L 0 6 44 48 0 0 0 0 b b 40 G L 3 7 31 61 35 42 6 0 e e 41 K L 2 10 31 57 114 56 7 0 e e 42 N L 3 11 24 64 113 72 8 0 e e 43 F L 3 18 25 55 23 12 3 0 b i 44 N L 5 10 16 72 113 72 8 0 e e 45 E L 1 20 32 47 139 72 8 0 e e 46 H E 2 13 58 28 55 30 5 0 e i 47 V E 5 9 70 20 0 0 0 2 b b 48 A E 4 7 68 23 0 0 0 2 b b 49 V E 4 13 65 21 0 0 0 2 b b 50 E E 2 11 58 29 108 56 7 0 e e 51 G E 1 12 52 34 0 0 0 2 b b 52 L E 2 14 55 29 0 0 0 1 b b 53 F E 5 8 74 16 0 0 0 0 b b 54 R E 5 8 73 18 104 42 6 0 e e 55 Y E 5 9 72 18 44 20 4 0 e i 56 T E 3 8 61 30 0 0 0 0 b b 57 Q E 0 12 44 42 83 42 6 0 e e 58 N L 5 9 17 72 113 72 8 0 e e 59 E L 4 11 24 64 108 56 7 0 e e 60 V L 1 10 38 50 59 42 6 0 e e 61 T L 1 8 38 52 59 42 6 0 e e 62 N L 4 5 24 70 141 90 9 0 e e 63 S L 4 6 23 70 54 42 6 0 e e 64 T L 4 5 24 70 102 72 8 0 e e 65 T L 5 4 19 76 102 72 8 0 e e 66 G L 6 3 16 80 25 30 5 0 e i 67 T L 2 5 36 58 28 20 4 0 e i 68 S E 3 8 63 28 54 42 6 0 e e 69 L E 3 10 60 29 0 0 0 1 b b 70 N L 0 7 43 48 65 42 6 0 e e 71 L E 0 20 42 37 0 0 0 0 b b 72 D E 0 21 40 38 68 42 6 0 e e 73 Y E 1 30 44 25 0 0 0 0 b b 74 Y E 1 29 47 23 0 0 0 0 b b 75 Q E 0 33 39 27 110 56 7 0 e e 76 A L 1 30 28 41 59 56 7 0 e e 77 G L 1 22 31 45 0 0 0 1 b b 78 V E 1 29 42 28 0 0 0 0 b b 79 S E 2 31 53 14 72 56 7 0 e e 80 A E 3 29 62 8 0 0 0 4 b b 81 L E 3 29 63 7 0 0 0 2 b b 82 L E 2 27 56 15 0 0 0 0 b b 83 S E 1 20 45 34 0 0 0 0 b b 84 T L 4 12 19 68 127 90 9 1 e e 85 G L 7 6 10 82 60 72 8 0 e e 86 N L 6 6 14 79 141 90 9 0 e e 87 L L 5 8 18 73 118 72 8 0 e e 88 G L 7 4 10 85 60 72 8 0 e e 89 D L 6 5 13 81 146 90 9 0 e e 90 T L 7 4 12 82 42 30 5 0 e i 91 P L 5 10 18 70 0 0 0 0 b b 92 I E 1 20 49 30 10 6 2 0 b b 93 S E 2 19 53 27 54 42 6 0 e e 94 L E 1 30 45 23 0 0 0 2 b b 95 F E 1 34 48 16 0 0 0 0 b b 96 G E 1 29 44 25 0 0 0 0 b b 97 R E 0 37 39 23 104 42 6 0 e e 98 L E 0 36 41 21 0 0 0 1 b b 99 S H 0 38 32 29 54 42 6 0 e e 100 G L 0 33 32 34 60 72 8 0 e e 101 L E 1 28 43 28 49 30 5 0 e i 102 I E 2 24 53 21 0 0 0 0 b b 103 T E 0 18 45 36 42 30 5 0 e i 104 Q L 0 27 35 37 110 56 7 0 e e 105 A L 0 22 33 43 0 0 0 1 b b 106 N L 0 18 38 42 65 42 6 0 e e 107 M E 0 20 44 35 0 0 0 0 b b 108 Y E 2 15 53 31 44 20 4 0 e i 109 D E 0 13 45 41 117 72 8 0 e e 110 V L 2 10 30 58 0 0 0 1 b b 111 T L 4 7 22 70 102 72 8 0 e e 112 N L 6 7 12 79 87 56 7 0 e e 113 N L 6 10 13 76 87 56 7 0 e e 114 A E 0 16 44 38 0 0 0 1 b b 115 V E 3 13 63 23 0 0 0 0 b b 116 K E 5 11 71 17 114 56 7 0 e e 117 I E 5 9 73 16 0 0 0 1 b b 118 S E 2 11 58 29 54 42 6 0 e e 119 E L 1 22 31 45 108 56 7 0 e e 120 E L 1 26 29 43 139 72 8 0 e e 121 A L 3 16 21 61 0 0 0 2 b b 122 G L 4 9 24 65 0 0 0 0 b b 123 M E 1 7 53 39 0 0 0 0 b b 124 I E 6 5 82 12 0 0 0 1 b b 125 F E 7 5 86 8 0 0 0 1 b b 126 N E 6 4 78 16 65 42 6 0 e e 127 V E 3 6 64 28 0 0 0 1 b b 128 G L 3 4 31 63 60 72 8 0 e e 129 G L 6 4 17 78 60 72 8 0 e e 130 G L 4 4 25 69 35 42 6 0 e e 131 L L 4 5 26 67 0 0 0 0 b b 132 G L 5 3 19 76 0 0 0 0 b b 133 W L 3 8 28 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\ install-info install-info-am install-man install-strip \ installcheck installcheck-am installdirs maintainer-clean \ maintainer-clean-generic mostlyclean mostlyclean-generic pdf \ pdf-am ps ps-am uninstall uninstall-am \ uninstall-dist_pkgdocexamplesDATA uninstall-info-am dist-hook: rm -rf `find $(distdir) -name .svn` # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: reprof-1.0.1/scripts/0000755015075101507510000000000011704066112011510 500000000000000reprof-1.0.1/scripts/reprof0000755015075101507510000001010011704006004012635 00000000000000#!/usr/bin/perl #-------------------------------------------------- # Predict secondary structure and solvent # accessibility from sequece # # Author: hoenigschmid@rostlab.org #-------------------------------------------------- use strict; use warnings; use Carp; use Getopt::Long; use Cwd; use Pod::Usage; use RG::Reprof; # popularity contest if( system('pp_popcon_cnt', '-p', 'reprof') == -1 ){ warn("The Rost Lab recommends you install the pp-popularity-contest package that provides pp_popcon_cnt:\n\nsudo apt-get install pp-popularity-contest\n"); } # Parameters my $input_file; my $out_file; my $mutation_file; my %specific_models; my $model_dir = "__pkgdatadir__"; if (! -e $model_dir) { $model_dir = "/mnt/project/reprof/share/"; } GetOptions( "input=s" => \$input_file, "out=s" => \$out_file, "modeldir=s" => \$model_dir, "mutations=s" => \$mutation_file, "spec=s" => \%specific_models, ); # Check if either blastPsiMat or fasta file is present if( !defined $input_file || !-e $input_file ){ pod2usage(-verbose => 1); } my $reprof = RG::Reprof::Reprof->new( model_dir => $model_dir ); my $ret = $reprof->run( input_file => $input_file, out_file => $out_file, mutation_file => $mutation_file, specific_models => \%specific_models ); exit $ret; __END__ =head1 NAME reprof - predict protein secondary structure and solvent accessibility =head1 SYNOPSIS reprof -i [query.blastPsiMat] [OPTIONS] reprof -i [query.fasta] [OPTIONS] reprof -i [query.blastPsiMat|query.fasta] --mutations [mutations.txt] [OPTIONS] =head1 DESCRIPTION Predict protein secondary structure and solvent accessibility. =head2 Output Format The output format is self-explanatory, i.e. the colums of the output are described in the output file itself. =head1 OPTIONS =over =item B<-i, --input>=I Input BLAST PSSM matrix file (from Blast -Q option) or input (single) FASTA file. =item B<-o, --out>=I Either an output file or a directory. If not provided or a directory, the suffix of the input filename (i.e. .fasta or .blastPsiMat) is replaced to create an output filename. =item B<--mutations>=I<[all|FILE]> Either the keyword "all" to predict all possible mutations or a file containing mutations one per line such as "C12M" for C is mutated to M on position 12: C30Y R31W G48D This mutation code is also attached to the output filename using "_". An additional file ending "_ORI" contains the prediction using no evolutionary information even if a BLAST PSSM matrix was provided. =item B<--modeldir>=I Directory where the model and feature files are stored. Default: F<__pkgdatadir__>. =back =head1 AUTHOR Peter Hoenigschmid L, Burkhard Rost =head1 EXAMPLES =over =item Prediction from BLAST PSSM matrix for best results: reprof -i __docdir__/examples/example.Q -o /tmp/example.Q.reprof =item Prediction from FASTA file: reprof -i __docdir__/examples/example.fasta -o /tmp/example.fasta.reprof =item Prediction from BLAST PSSM matrix file using the mutation mode: reprof -i __docdir__/examples/example.Q -o /tmp/mutations_example.Q.reprof --mutations __docdir__/examples/mutations.txt # Result files for the above call are going to be: # /tmp/mutations_example.Q.{reprof,reprof_F172P,reprof_M1Q,reprof_N34Y,reprof_ORI} - see --mutations for a description of the extensions. =back =head1 COPYRIGHT This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see . =head1 BUGS https://rostlab.org/bugzilla3/enter_bug.cgi?product=reprof =head1 SEE ALSO blast2(1) http://rostlab.org/ =cut reprof-1.0.1/scripts/Makefile.am0000644015075101507510000000172611703057701013475 00000000000000dist_bin_SCRIPTS = reprof man1_MANS = reprof.1 docdir = ${datadir}/doc/${PACKAGE} reprof.1: reprof sed -e 's|__bindir__|$(bindir)|g;s|__datadir__|$(datadir)|g;s|__docdir__|$(docdir)|g;s|__pkgdatadir__|$(pkgdatadir)|g;s|__PREFIX__|$(prefix)|g;s|__sysconfdir__|$(sysconfdir)|g;s|__VERSION__|$(VERSION)|g;' "$<" | \ pod2man -c 'User Commands' -r "$(VERSION)" -name $(shell echo "$(basename $@)" | tr '[:lower:]' '[:upper:]') > "$@" install-exec-hook: sed -i -e 's|__bindir__|$(bindir)|g;s|__datadir__|$(datadir)|g;s|__docdir__|$(docdir)|g;s|__pkgdatadir__|$(pkgdatadir)|g;s|__PREFIX__|$(prefix)|g;s|__sysconfdir__|$(sysconfdir)|g;s|__VERSION__|$(VERSION)|g;' "$(DESTDIR)$(bindir)/reprof" install-data-hook: sed -i -e 's|__bindir__|$(bindir)|g;s|__datadir__|$(datadir)|g;s|__docdir__|$(docdir)|g;s|__pkgdatadir__|$(pkgdatadir)|g;s|__PREFIX__|$(prefix)|g;s|__sysconfdir__|$(sysconfdir)|g;s|__VERSION__|$(VERSION)|g;' "$(DESTDIR)$(man1dir)/reprof.1" clean-local: rm -f reprof.1 reprof-1.0.1/scripts/Makefile.in0000644015075101507510000002572411704046333013512 00000000000000# Makefile.in generated by automake 1.9.6 from Makefile.am. # @configure_input@ # Copyright (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, # 2003, 2004, 2005 Free Software Foundation, Inc. # This Makefile.in is free software; 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=head1 DESCRIPTION See module commented source for further details. =head2 Methods =cut package RG::Reprof::Reprof; use strict; use Carp qw| cluck :DEFAULT |; use List::Util qw(sum min max); use POSIX qw(floor); use File::Spec; use AI::FANN; use RG::Reprof::fasta; use RG::Reprof::blastPsiMat; #use Perlpred::Parser::fasta; #use Perlpred::Parser::blastPsiMat; =pod =over =item I RG::Reprof::Reprof->new( model_dir => I ) Default model_dir: F<__pkgdatadir__>. Returns new instance of RG::Reprof::Reprof. =cut sub new { my $class = shift; $class = ref $class if ref $class; my $self = {}; bless $self, $class; $self->_init( @_ ); return $self; } sub _init { my( $self, %__p ) = @_; $self->{model_dir} = $__p{model_dir} || '__pkgdatadir__'; } # Global variables # Constants my @amino_acids = qw(A R N D C Q E G H I L K M F P S T W Y V); my @model_names = qw(a u b uu ub bu bb); my @fasta_model_names = qw(fa fu fb fuu fub fbu fbb); # Convert secondary structure my $sec_converter = { H => { number => 0, oneletter => 'H' }, E => { number => 1, oneletter => 'E' }, L => { number => 2, oneletter => 'L' }, 0 => { number => 0, oneletter => 'H' }, 1 => { number => 1, oneletter => 'E' }, 2 => { number => 2, oneletter => 'L' }, }; # Convert acc my $acc_converter = { b => { two => 0, three => 0 }, i => { two => 0, three => 1 }, e => { two => 1, three => 2 }, }; # Acc normalization values my $acc_norm = { A => 106, B => 160, C => 135, D => 163, E => 194, F => 197, G => 84, H => 184, I => 169, K => 205, L => 164, M => 188, N => 157, P => 136, Q => 198, R => 248, S => 130, T => 142, V => 142, W => 227, X => 180, Y => 222, Z => 196, max=>248 }; =pod =item I $OBJ->run( B => I, B => I, B => I, B => I, B => I ) =over =item B may be a directory. =item B may be undefined. =item B may be undefined. This is a hash of model and feature files with 'model_name' keys like: { 'fub_model' => '/path/to/model_file', 'fub_features' => '/path/to/features_file' } Check the module source for the list for model names. =item I B( out_file, sec_pred, acc_pred, sequence ) - function to call when output is ready. If undefined, the built-in write_output() function is called that prints results to one or more files. The following positional parameters are passed to this function: =over =item out_file Output file name. =item sec_pred Secondary structure prediction, see source for details. =item acc_pred Accessibility prediction, see source for details. =item sequence Reference to array of residues of input sequence (e.g. [ 'M', 'A', 'G', ... ] ). =back =back =cut sub run { # my $self = shift( @_ ); my %__p = ( output_func => \&write_output, @_ ); # Parsers, models and feature lists my $parsers = $self->{parsers} = {}; # for convenience my %models; my %features; # Globals important for mutation predictions my @mutations; # Requested mutations $self->{max_window} = 0; # Largest occuring window size my $max_window = \($self->{max_window});# for convenience my $acc_ori; # Original acc prediction from fasta sequence my $sec_ori; # Original sec prediction from fasta sequence my $u_ori; # Original unbalanced 1st layer prediction my $b_ori; # Original balanced 1st layer prediction # Check if either blastPsiMat or fasta file is present if (defined $__p{input_file} && -e $__p{input_file}) { # Try to load blastPsiMat file, and create fasta parser from sequence my $tmp_blastPsiMat_parser = RG::Reprof::blastPsiMat->new($__p{input_file}); my $tmp_fasta_parser = RG::Reprof::fasta->new($__p{input_file}); if (defined $tmp_blastPsiMat_parser) { $parsers->{blastPsiMat} = $tmp_blastPsiMat_parser; my @res = $parsers->{blastPsiMat}->res(); $parsers->{fasta} = RG::Reprof::fasta->new_sequence(join "", @res); } # Else try to use input as fasta file elsif (defined $tmp_fasta_parser) { $parsers->{fasta} = $tmp_fasta_parser; } else { # Print usage pod2usage(-verbose => 1); } } else { confess("no input file or input file '".( $__p{input_file} || '' )."' does not exist"); } my $chain_length = $self->{chain_length} = $parsers->{fasta}->length(); # lkajan: I've decided to make chain_length an instance property so that we do not have to include it in method parameter lists always. However if it ever /changes/ in a method, then that probably should have it in the parameter list, to make the changing code easier to find. my $sequence_string = join( "", @{$parsers->{fasta}->residue()} ); # Load models and feature lists foreach my $model_name (@model_names, @fasta_model_names) { my $model_file; my $feature_file; if (defined $__p{specific_models}->{"${model_name}_model"}) { $model_file = $__p{specific_models}->{"${model_name}_model"}; } else { $model_file = $self->{model_dir}."/$model_name.model"; } if (defined $__p{specific_models}->{"${model_name}_features"}) { $feature_file = $__p{specific_models}->{"${model_name}_features"}; } else { $feature_file = $self->{model_dir}."/$model_name.features"; } if (! -e $model_file || ! -e $feature_file) { confess "*** Could not load model files\n"; } $models{$model_name} = AI::FANN->new_from_file($model_file); $features{$model_name} = $self->parse_feature_file($feature_file); } # Create output filename my $out_file = $__p{out_file}; if (! defined $out_file) { my ($vol, $dir); ($vol, $dir, $out_file) = File::Spec->splitpath($__p{input_file}); $out_file =~ s/\.(fasta|blastPsiMat)$//; $out_file .= ".reprof"; } elsif (-d $out_file) { my $out_dir = $out_file; my ($vol, $dir); ($vol, $dir, $out_file) = File::Spec->splitpath($__p{input_file}); $out_file =~ s/\.(fasta|blastPsiMat)$//; $out_file .= ".reprof"; $out_file = "$out_dir/$out_file"; } # Do prediction for the inputfile if (exists $parsers->{blastPsiMat}) { my $a = run_model($models{a}, $self->create_inputs($features{a}->[0], 0, $chain_length - 1 )); my $u = run_model($models{u}, $self->create_inputs($features{u}->[0], 0, $chain_length - 1 )); my $b = run_model($models{b}, $self->create_inputs($features{b}->[0], 0, $chain_length - 1 )); my $uu = run_model($models{uu}, $self->create_inputs($features{uu}->[0], 0, $chain_length - 1, pre_output => $u )); my $ub = run_model($models{ub}, $self->create_inputs($features{ub}->[0], 0, $chain_length - 1, pre_output => $u )); my $bu = run_model($models{bu}, $self->create_inputs($features{bu}->[0], 0, $chain_length - 1, pre_output => $b )); my $bb = run_model($models{bb}, $self->create_inputs($features{bb}->[0], 0, $chain_length - 1, pre_output => $b )); my $sec = jury($uu, $ub, $bu, $bb); $__p{output_func}($out_file, $sec, $a, $parsers->{fasta}->residue() ); } if (! exists $parsers->{blastPsiMat} || defined $__p{mutation_file}) { my $a = run_model($models{fa}, $self->create_inputs($features{fa}->[0], 0, $chain_length - 1)); my $u = run_model($models{fu}, $self->create_inputs($features{fu}->[0], 0, $chain_length - 1)); my $b = run_model($models{fb}, $self->create_inputs($features{fb}->[0], 0, $chain_length - 1)); my $uu = run_model($models{fuu}, $self->create_inputs($features{fuu}->[0], 0, $chain_length - 1, pre_output => $u)); my $ub = run_model($models{fub}, $self->create_inputs($features{fub}->[0], 0, $chain_length - 1, pre_output => $u)); my $bu = run_model($models{fbu}, $self->create_inputs($features{fbu}->[0], 0, $chain_length - 1, pre_output => $b)); my $bb = run_model($models{fbb}, $self->create_inputs($features{fbb}->[0], 0, $chain_length - 1, pre_output => $b)); my $sec = jury($uu, $ub, $bu, $bb); if (! exists $parsers->{blastPsiMat}) { $__p{output_func}($out_file, $sec, $a, $parsers->{fasta}->residue() ); } if (defined $__p{mutation_file}) { $acc_ori = $a; $u_ori = $u; $b_ori = $b; $sec_ori = $sec; $__p{output_func}("$out_file\_ORI", $sec, $a, $parsers->{fasta}->residue() ); } } # Load mutations if any if (defined $__p{mutation_file}) { if (-e $__p{mutation_file}) { open MUTATIONS, '<', $__p{mutation_file} or confess "*** Could not open mutation file '$__p{mutation_file}': $!"; while (my $mutation_string = ) { chomp $mutation_string; if ($mutation_string =~ m/(\w)(\d+)(\w)/) { if (defined $1 && defined $2 && defined $3) { push @mutations, [$1, $2, $3]; } else { confess "Error in mutation file: $mutation_string\n"; } } } close MUTATIONS; } elsif ($__p{mutation_file} eq "all") { my $i = 0; foreach my $aa_ori (@{$parsers->{fasta}->residue()}) { $i++; foreach my $aa_mut (@amino_acids) { if ($aa_ori ne $aa_mut) { push @mutations, [$aa_ori, $i, $aa_mut]; } } } } else { confess "*** Could not find the mutation file, or the keyword\"all\""; } } # Do predictions for the mutations my $pre_mut_fasta = $parsers->{fasta}; foreach my $mutation (@mutations) { my ($aa_ori, $i, $aa_mut) = @$mutation; print "### $aa_ori $i $aa_mut ###\n"; my @sequence_mut = @{$pre_mut_fasta->residue()}; $sequence_mut[$i - 1] = $aa_mut; $parsers->{fasta} = RG::Reprof::fasta->new_sequence(join "", @sequence_mut); my $seq_from = max((($i - 1) - 1 * $$max_window + 1), 0); my $seq_to = min((($i - 1) + 1 * $$max_window - 1), ($chain_length - 1)); my $struc_from = max((($i - 1) - 2 * $$max_window + 2), 0); my $struc_to = min((($i - 1) + 2 * $$max_window - 2), ($chain_length - 1)); my $a_tmp = run_model($models{fa}, $self->create_inputs($features{fa}->[0], $seq_from, $seq_to)); my $u_tmp = run_model($models{fu}, $self->create_inputs($features{fu}->[0], $seq_from, $seq_to)); my $b_tmp = run_model($models{fb}, $self->create_inputs($features{fb}->[0], $seq_from, $seq_to)); my $a = []; my $u = []; my $b = []; my $sec; foreach my $j (0 .. $chain_length - 1) { push @$a, $acc_ori->[$j]; push @$u, $u_ori->[$j]; push @$b, $b_ori->[$j]; push @$sec, $sec_ori->[$j]; } my $iter = 0; foreach my $i ($seq_from .. $seq_to) { $a->[$i] = $a_tmp->[$iter]; $u->[$i] = $u_tmp->[$iter]; $b->[$i] = $b_tmp->[$iter]; $iter++; } my $uu = run_model($models{fuu}, $self->create_inputs($features{fuu}->[0], $struc_from, $struc_to, pre_output => $u)); my $ub = run_model($models{fub}, $self->create_inputs($features{fub}->[0], $struc_from, $struc_to, pre_output => $u)); my $bu = run_model($models{fbu}, $self->create_inputs($features{fbu}->[0], $struc_from, $struc_to, pre_output => $b)); my $bb = run_model($models{fbb}, $self->create_inputs($features{fbb}->[0], $struc_from, $struc_to, pre_output => $b)); my $sec_tmp = jury($uu, $ub, $bu, $bb); $iter = 0; foreach my $j ($struc_from .. $struc_to) { $sec->[$j] = $sec_tmp->[$iter]; $iter++; } $__p{output_func}("$out_file\_$aa_ori$i$aa_mut", $sec, $a, $parsers->{fasta}->residue() ); } return 0; # 0 for success } sub write_output { my( $out_file, $sec_prediction, $acc_prediction, $residues ) = @_; open OUT, ">", $out_file or confess "*** Outputfile '$out_file' could not be created: $!."; print OUT "##General # No\t: Residue number (beginning with 1) # AA\t: Amino acid ##Secondary structure # PHEL\t: Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S\t: Reliability index (0 to 9 (most reliable)) # pH\t: Probability helix (0 to 1) # pE\t: Probability extended (0 to 1) # pL\t: Probability loop (0 to 1) ##Solvent accessibility # PACC\t: Absolute # PREL\t: Relative # P10\t: Relative in 10 states (0 - 9 (most exposed)) # RI_A\t: Reliability index (0 to 9 (most reliable)) # Pbe\t: Two states (b = buried, e = exposed) # Pbie\t: Three states (b = buried, i = intermediate, e = exposed) # \n"; print OUT join( "\t", qw(No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie) ), "\n"; my $chain_length = @$residues; foreach my $i (0 .. $chain_length - 1) { my $No = $i + 1; my $AA = $residues->[$i]; my $PHEL = sec_three2one($sec_prediction->[$i]); my $RI_S = reliability($sec_prediction->[$i]); my $PREL = acc_ten2rel($acc_prediction->[$i]); my $PACC = acc_rel2abs($PREL, $AA); my $P10 = max_pos($acc_prediction->[$i]); my $RI_A = reliability($acc_prediction->[$i]); my $pH = floor($sec_prediction->[$i][0] * 100); my $pE = floor($sec_prediction->[$i][1] * 100); my $pL = floor($sec_prediction->[$i][2] * 100); my $Pbe = acc_rel2two($PREL); my $Pbie = acc_rel2three($PREL); print OUT join( "\t", $No, $AA, $PHEL, $RI_S, $pH, $pE, $pL, $PACC, $PREL, $P10, $RI_A, $Pbe, $Pbie ), "\n"; } close OUT; } sub parse_feature_file { my( $self, $file ) = @_; my $inputs = []; my $outputs = []; open FH, '<', $file or confess "could not read '$file': $!"; while (my $line = ) { chomp $line; if ($line =~ m/^input\s+(.+)\s+(.+)\s+(\d+)$/) { push @$inputs, [$1, $2, $3]; if ($3 > $self->{max_window}) { $self->{max_window} = $3; } } elsif ($line =~ m/^output\s+(.+)\s+(.+)\s+(\d+)$/) { push @$outputs, [$1, $2, $3]; } } close FH; return [$inputs, $outputs]; } sub jury { my @arrays = @_; my @result; my $num_arrays = scalar @arrays; my $num_pos = scalar @{$arrays[0]->[0]}; foreach my $i_line (0 .. scalar @{$arrays[0]} - 1) { my @tmp = map {0} (1 .. $num_pos); foreach my $i_array (0 .. $num_arrays - 1) { my $sum = sum @{$arrays[$i_array]->[$i_line]}; foreach my $i_pos (0 .. $num_pos - 1) { $tmp[$i_pos] += $arrays[$i_array]->[$i_line][$i_pos] / $sum; } } foreach my $val (@tmp) { $val /= $num_arrays; } push @result, \@tmp; } return \@result; } sub create_inputs { my( $self, $__features, $from, $to, %__p ) = @_; my $inputs; foreach ($from .. $to) { push @$inputs, []; } foreach my $f (@$__features) { my ($source, $feature, $window) = @$f; my @current_data; if ($source eq "output") { @current_data = @{$__p{pre_output}}; } else { @current_data = $self->{parsers}->{$source}->$feature; } foreach my $center ($from .. $to) { my $win_start = $center - ($window - 1) / 2; my $win_end = $center + ($window - 1) / 2; foreach my $iter ($win_start .. $win_end) { if ($iter < 0 || $iter >= $self->{chain_length}) { if (ref $current_data[$center]) { push @{$inputs->[$center - $from]}, (map {0} @{$current_data[$center]}); } else { push @{$inputs->[$center - $from]}, 0; } } else { if (ref $current_data[$iter]) { push @{$inputs->[$center - $from]}, @{$current_data[$iter]}; } else { push @{$inputs->[$center - $from]}, $current_data[$iter]; } } } } } return $inputs; } sub run_model { my ($nn, $inputs) = @_; my $outputs; foreach my $input (@$inputs) { push @$outputs, $nn->run($input); } return $outputs; } sub max_pos { my ($array) = @_; my $mpos = 0; foreach my $pos (1 .. scalar @$array - 1) { if ($array->[$pos] > $array->[$mpos]) { $mpos = $pos; } } return $mpos; } sub acc_rel2abs { my ($acc, $res) = @_; return floor(($acc / 100) * $acc_norm->{$res}); } sub acc_ten2rel { my ($accs) = @_; my $mpos = max_pos $accs; return floor( (($mpos * $mpos) + (($mpos + 1) * ($mpos + 1))) / 2 ); } sub acc_rel2three { my ($acc) = @_; if ($acc >= 36) { return 'e'; } elsif ($acc >= 9) { return 'i'; } else { return 'b'; } } sub acc_rel2two { my ($acc) = @_; if ($acc >= 16) { return 'e'; } else { return 'b'; } } sub sec_three2one { my ($array) = @_; my $mpos = max_pos $array; return $sec_converter->{$mpos}->{oneletter}; } sub reliability { my ($array) = @_; my @copy = @$array; my $nr = max_pos \@copy; my $val = $copy[$nr]; $copy[$nr] = 0; $nr = max_pos \@copy; my $val2 = $copy[$nr]; return floor(10 * ($val - $val2)); } 1; =pod =back =head1 AUTHOR Original version by Peter Hoenigschmid and Burkhard Rost. Some perl module work and documentation by Laszlo Kajan . =head1 SEE ALSO L =cut # vim:et:ai:ts=2: reprof-1.0.1/lib/RG/Reprof.pm0000644015075101507510000004415611704046653012634 00000000000000=pod =head1 NAME RG::Reprof::Reprof - protein secondary structure and accessibility predictor =head1 SYNOPSIS use RG::Reprof::Reprof; =head1 DESCRIPTION See module commented source for further details. =head2 Methods =cut package RG::Reprof::Reprof; use strict; use Carp qw| cluck :DEFAULT |; use List::Util qw(sum min max); use POSIX qw(floor); use File::Spec; use AI::FANN; use RG::Reprof::fasta; use RG::Reprof::blastPsiMat; #use Perlpred::Parser::fasta; #use Perlpred::Parser::blastPsiMat; =pod =over =item I RG::Reprof::Reprof->new( model_dir => I ) Default model_dir: F. Returns new instance of RG::Reprof::Reprof. =cut sub new { my $class = shift; $class = ref $class if ref $class; my $self = {}; bless $self, $class; $self->_init( @_ ); return $self; } sub _init { my( $self, %__p ) = @_; $self->{model_dir} = $__p{model_dir} || '/tmp/lkajan/root/share/reprof'; } # Global variables # Constants my @amino_acids = qw(A R N D C Q E G H I L K M F P S T W Y V); my @model_names = qw(a u b uu ub bu bb); my @fasta_model_names = qw(fa fu fb fuu fub fbu fbb); # Convert secondary structure my $sec_converter = { H => { number => 0, oneletter => 'H' }, E => { number => 1, oneletter => 'E' }, L => { number => 2, oneletter => 'L' }, 0 => { number => 0, oneletter => 'H' }, 1 => { number => 1, oneletter => 'E' }, 2 => { number => 2, oneletter => 'L' }, }; # Convert acc my $acc_converter = { b => { two => 0, three => 0 }, i => { two => 0, three => 1 }, e => { two => 1, three => 2 }, }; # Acc normalization values my $acc_norm = { A => 106, B => 160, C => 135, D => 163, E => 194, F => 197, G => 84, H => 184, I => 169, K => 205, L => 164, M => 188, N => 157, P => 136, Q => 198, R => 248, S => 130, T => 142, V => 142, W => 227, X => 180, Y => 222, Z => 196, max=>248 }; =pod =item I $OBJ->run( B => I, B => I, B => I, B => I, B => I ) =over =item B may be a directory. =item B may be undefined. =item B may be undefined. This is a hash of model and feature files with 'model_name' keys like: { 'fub_model' => '/path/to/model_file', 'fub_features' => '/path/to/features_file' } Check the module source for the list for model names. =item I B( out_file, sec_pred, acc_pred, sequence ) - function to call when output is ready. If undefined, the built-in write_output() function is called that prints results to one or more files. The following positional parameters are passed to this function: =over =item out_file Output file name. =item sec_pred Secondary structure prediction, see source for details. =item acc_pred Accessibility prediction, see source for details. =item sequence Reference to array of residues of input sequence (e.g. [ 'M', 'A', 'G', ... ] ). =back =back =cut sub run { # my $self = shift( @_ ); my %__p = ( output_func => \&write_output, @_ ); # Parsers, models and feature lists my $parsers = $self->{parsers} = {}; # for convenience my %models; my %features; # Globals important for mutation predictions my @mutations; # Requested mutations $self->{max_window} = 0; # Largest occuring window size my $max_window = \($self->{max_window});# for convenience my $acc_ori; # Original acc prediction from fasta sequence my $sec_ori; # Original sec prediction from fasta sequence my $u_ori; # Original unbalanced 1st layer prediction my $b_ori; # Original balanced 1st layer prediction # Check if either blastPsiMat or fasta file is present if (defined $__p{input_file} && -e $__p{input_file}) { # Try to load blastPsiMat file, and create fasta parser from sequence my $tmp_blastPsiMat_parser = RG::Reprof::blastPsiMat->new($__p{input_file}); my $tmp_fasta_parser = RG::Reprof::fasta->new($__p{input_file}); if (defined $tmp_blastPsiMat_parser) { $parsers->{blastPsiMat} = $tmp_blastPsiMat_parser; my @res = $parsers->{blastPsiMat}->res(); $parsers->{fasta} = RG::Reprof::fasta->new_sequence(join "", @res); } # Else try to use input as fasta file elsif (defined $tmp_fasta_parser) { $parsers->{fasta} = $tmp_fasta_parser; } else { # Print usage pod2usage(-verbose => 1); } } else { confess("no input file or input file '".( $__p{input_file} || '' )."' does not exist"); } my $chain_length = $self->{chain_length} = $parsers->{fasta}->length(); # lkajan: I've decided to make chain_length an instance property so that we do not have to include it in method parameter lists always. However if it ever /changes/ in a method, then that probably should have it in the parameter list, to make the changing code easier to find. my $sequence_string = join( "", @{$parsers->{fasta}->residue()} ); # Load models and feature lists foreach my $model_name (@model_names, @fasta_model_names) { my $model_file; my $feature_file; if (defined $__p{specific_models}->{"${model_name}_model"}) { $model_file = $__p{specific_models}->{"${model_name}_model"}; } else { $model_file = $self->{model_dir}."/$model_name.model"; } if (defined $__p{specific_models}->{"${model_name}_features"}) { $feature_file = $__p{specific_models}->{"${model_name}_features"}; } else { $feature_file = $self->{model_dir}."/$model_name.features"; } if (! -e $model_file || ! -e $feature_file) { confess "*** Could not load model files\n"; } $models{$model_name} = AI::FANN->new_from_file($model_file); $features{$model_name} = $self->parse_feature_file($feature_file); } # Create output filename my $out_file = $__p{out_file}; if (! defined $out_file) { my ($vol, $dir); ($vol, $dir, $out_file) = File::Spec->splitpath($__p{input_file}); $out_file =~ s/\.(fasta|blastPsiMat)$//; $out_file .= ".reprof"; } elsif (-d $out_file) { my $out_dir = $out_file; my ($vol, $dir); ($vol, $dir, $out_file) = File::Spec->splitpath($__p{input_file}); $out_file =~ s/\.(fasta|blastPsiMat)$//; $out_file .= ".reprof"; $out_file = "$out_dir/$out_file"; } # Do prediction for the inputfile if (exists $parsers->{blastPsiMat}) { my $a = run_model($models{a}, $self->create_inputs($features{a}->[0], 0, $chain_length - 1 )); my $u = run_model($models{u}, $self->create_inputs($features{u}->[0], 0, $chain_length - 1 )); my $b = run_model($models{b}, $self->create_inputs($features{b}->[0], 0, $chain_length - 1 )); my $uu = run_model($models{uu}, $self->create_inputs($features{uu}->[0], 0, $chain_length - 1, pre_output => $u )); my $ub = run_model($models{ub}, $self->create_inputs($features{ub}->[0], 0, $chain_length - 1, pre_output => $u )); my $bu = run_model($models{bu}, $self->create_inputs($features{bu}->[0], 0, $chain_length - 1, pre_output => $b )); my $bb = run_model($models{bb}, $self->create_inputs($features{bb}->[0], 0, $chain_length - 1, pre_output => $b )); my $sec = jury($uu, $ub, $bu, $bb); $__p{output_func}($out_file, $sec, $a, $parsers->{fasta}->residue() ); } if (! exists $parsers->{blastPsiMat} || defined $__p{mutation_file}) { my $a = run_model($models{fa}, $self->create_inputs($features{fa}->[0], 0, $chain_length - 1)); my $u = run_model($models{fu}, $self->create_inputs($features{fu}->[0], 0, $chain_length - 1)); my $b = run_model($models{fb}, $self->create_inputs($features{fb}->[0], 0, $chain_length - 1)); my $uu = run_model($models{fuu}, $self->create_inputs($features{fuu}->[0], 0, $chain_length - 1, pre_output => $u)); my $ub = run_model($models{fub}, $self->create_inputs($features{fub}->[0], 0, $chain_length - 1, pre_output => $u)); my $bu = run_model($models{fbu}, $self->create_inputs($features{fbu}->[0], 0, $chain_length - 1, pre_output => $b)); my $bb = run_model($models{fbb}, $self->create_inputs($features{fbb}->[0], 0, $chain_length - 1, pre_output => $b)); my $sec = jury($uu, $ub, $bu, $bb); if (! exists $parsers->{blastPsiMat}) { $__p{output_func}($out_file, $sec, $a, $parsers->{fasta}->residue() ); } if (defined $__p{mutation_file}) { $acc_ori = $a; $u_ori = $u; $b_ori = $b; $sec_ori = $sec; $__p{output_func}("$out_file\_ORI", $sec, $a, $parsers->{fasta}->residue() ); } } # Load mutations if any if (defined $__p{mutation_file}) { if (-e $__p{mutation_file}) { open MUTATIONS, '<', $__p{mutation_file} or confess "*** Could not open mutation file '$__p{mutation_file}': $!"; while (my $mutation_string = ) { chomp $mutation_string; if ($mutation_string =~ m/(\w)(\d+)(\w)/) { if (defined $1 && defined $2 && defined $3) { push @mutations, [$1, $2, $3]; } else { confess "Error in mutation file: $mutation_string\n"; } } } close MUTATIONS; } elsif ($__p{mutation_file} eq "all") { my $i = 0; foreach my $aa_ori (@{$parsers->{fasta}->residue()}) { $i++; foreach my $aa_mut (@amino_acids) { if ($aa_ori ne $aa_mut) { push @mutations, [$aa_ori, $i, $aa_mut]; } } } } else { confess "*** Could not find the mutation file, or the keyword\"all\""; } } # Do predictions for the mutations my $pre_mut_fasta = $parsers->{fasta}; foreach my $mutation (@mutations) { my ($aa_ori, $i, $aa_mut) = @$mutation; print "### $aa_ori $i $aa_mut ###\n"; my @sequence_mut = @{$pre_mut_fasta->residue()}; $sequence_mut[$i - 1] = $aa_mut; $parsers->{fasta} = RG::Reprof::fasta->new_sequence(join "", @sequence_mut); my $seq_from = max((($i - 1) - 1 * $$max_window + 1), 0); my $seq_to = min((($i - 1) + 1 * $$max_window - 1), ($chain_length - 1)); my $struc_from = max((($i - 1) - 2 * $$max_window + 2), 0); my $struc_to = min((($i - 1) + 2 * $$max_window - 2), ($chain_length - 1)); my $a_tmp = run_model($models{fa}, $self->create_inputs($features{fa}->[0], $seq_from, $seq_to)); my $u_tmp = run_model($models{fu}, $self->create_inputs($features{fu}->[0], $seq_from, $seq_to)); my $b_tmp = run_model($models{fb}, $self->create_inputs($features{fb}->[0], $seq_from, $seq_to)); my $a = []; my $u = []; my $b = []; my $sec; foreach my $j (0 .. $chain_length - 1) { push @$a, $acc_ori->[$j]; push @$u, $u_ori->[$j]; push @$b, $b_ori->[$j]; push @$sec, $sec_ori->[$j]; } my $iter = 0; foreach my $i ($seq_from .. $seq_to) { $a->[$i] = $a_tmp->[$iter]; $u->[$i] = $u_tmp->[$iter]; $b->[$i] = $b_tmp->[$iter]; $iter++; } my $uu = run_model($models{fuu}, $self->create_inputs($features{fuu}->[0], $struc_from, $struc_to, pre_output => $u)); my $ub = run_model($models{fub}, $self->create_inputs($features{fub}->[0], $struc_from, $struc_to, pre_output => $u)); my $bu = run_model($models{fbu}, $self->create_inputs($features{fbu}->[0], $struc_from, $struc_to, pre_output => $b)); my $bb = run_model($models{fbb}, $self->create_inputs($features{fbb}->[0], $struc_from, $struc_to, pre_output => $b)); my $sec_tmp = jury($uu, $ub, $bu, $bb); $iter = 0; foreach my $j ($struc_from .. $struc_to) { $sec->[$j] = $sec_tmp->[$iter]; $iter++; } $__p{output_func}("$out_file\_$aa_ori$i$aa_mut", $sec, $a, $parsers->{fasta}->residue() ); } return 0; # 0 for success } sub write_output { my( $out_file, $sec_prediction, $acc_prediction, $residues ) = @_; open OUT, ">", $out_file or confess "*** Outputfile '$out_file' could not be created: $!."; print OUT "##General # No\t: Residue number (beginning with 1) # AA\t: Amino acid ##Secondary structure # PHEL\t: Secondary structure (H = Helix, E = Extended/Sheet, L = Loop) # RI_S\t: Reliability index (0 to 9 (most reliable)) # pH\t: Probability helix (0 to 1) # pE\t: Probability extended (0 to 1) # pL\t: Probability loop (0 to 1) ##Solvent accessibility # PACC\t: Absolute # PREL\t: Relative # P10\t: Relative in 10 states (0 - 9 (most exposed)) # RI_A\t: Reliability index (0 to 9 (most reliable)) # Pbe\t: Two states (b = buried, e = exposed) # Pbie\t: Three states (b = buried, i = intermediate, e = exposed) # \n"; print OUT join( "\t", qw(No AA PHEL RI_S pH pE pL PACC PREL P10 RI_A Pbe Pbie) ), "\n"; my $chain_length = @$residues; foreach my $i (0 .. $chain_length - 1) { my $No = $i + 1; my $AA = $residues->[$i]; my $PHEL = sec_three2one($sec_prediction->[$i]); my $RI_S = reliability($sec_prediction->[$i]); my $PREL = acc_ten2rel($acc_prediction->[$i]); my $PACC = acc_rel2abs($PREL, $AA); my $P10 = max_pos($acc_prediction->[$i]); my $RI_A = reliability($acc_prediction->[$i]); my $pH = floor($sec_prediction->[$i][0] * 100); my $pE = floor($sec_prediction->[$i][1] * 100); my $pL = floor($sec_prediction->[$i][2] * 100); my $Pbe = acc_rel2two($PREL); my $Pbie = acc_rel2three($PREL); print OUT join( "\t", $No, $AA, $PHEL, $RI_S, $pH, $pE, $pL, $PACC, $PREL, $P10, $RI_A, $Pbe, $Pbie ), "\n"; } close OUT; } sub parse_feature_file { my( $self, $file ) = @_; my $inputs = []; my $outputs = []; open FH, '<', $file or confess "could not read '$file': $!"; while (my $line = ) { chomp $line; if ($line =~ m/^input\s+(.+)\s+(.+)\s+(\d+)$/) { push @$inputs, [$1, $2, $3]; if ($3 > $self->{max_window}) { $self->{max_window} = $3; } } elsif ($line =~ m/^output\s+(.+)\s+(.+)\s+(\d+)$/) { push @$outputs, [$1, $2, $3]; } } close FH; return [$inputs, $outputs]; } sub jury { my @arrays = @_; my @result; my $num_arrays = scalar @arrays; my $num_pos = scalar @{$arrays[0]->[0]}; foreach my $i_line (0 .. scalar @{$arrays[0]} - 1) { my @tmp = map {0} (1 .. $num_pos); foreach my $i_array (0 .. $num_arrays - 1) { my $sum = sum @{$arrays[$i_array]->[$i_line]}; foreach my $i_pos (0 .. $num_pos - 1) { $tmp[$i_pos] += $arrays[$i_array]->[$i_line][$i_pos] / $sum; } } foreach my $val (@tmp) { $val /= $num_arrays; } push @result, \@tmp; } return \@result; } sub create_inputs { my( $self, $__features, $from, $to, %__p ) = @_; my $inputs; foreach ($from .. $to) { push @$inputs, []; } foreach my $f (@$__features) { my ($source, $feature, $window) = @$f; my @current_data; if ($source eq "output") { @current_data = @{$__p{pre_output}}; } else { @current_data = $self->{parsers}->{$source}->$feature; } foreach my $center ($from .. $to) { my $win_start = $center - ($window - 1) / 2; my $win_end = $center + ($window - 1) / 2; foreach my $iter ($win_start .. $win_end) { if ($iter < 0 || $iter >= $self->{chain_length}) { if (ref $current_data[$center]) { push @{$inputs->[$center - $from]}, (map {0} @{$current_data[$center]}); } else { push @{$inputs->[$center - $from]}, 0; } } else { if (ref $current_data[$iter]) { push @{$inputs->[$center - $from]}, @{$current_data[$iter]}; } else { push @{$inputs->[$center - $from]}, $current_data[$iter]; } } } } } return $inputs; } sub run_model { my ($nn, $inputs) = @_; my $outputs; foreach my $input (@$inputs) { push @$outputs, $nn->run($input); } return $outputs; } sub max_pos { my ($array) = @_; my $mpos = 0; foreach my $pos (1 .. scalar @$array - 1) { if ($array->[$pos] > $array->[$mpos]) { $mpos = $pos; } } return $mpos; } sub acc_rel2abs { my ($acc, $res) = @_; return floor(($acc / 100) * $acc_norm->{$res}); } sub acc_ten2rel { my ($accs) = @_; my $mpos = max_pos $accs; return floor( (($mpos * $mpos) + (($mpos + 1) * ($mpos + 1))) / 2 ); } sub acc_rel2three { my ($acc) = @_; if ($acc >= 36) { return 'e'; } elsif ($acc >= 9) { return 'i'; } else { return 'b'; } } sub acc_rel2two { my ($acc) = @_; if ($acc >= 16) { return 'e'; } else { return 'b'; } } sub sec_three2one { my ($array) = @_; my $mpos = max_pos $array; return $sec_converter->{$mpos}->{oneletter}; } sub reliability { my ($array) = @_; my @copy = @$array; my $nr = max_pos \@copy; my $val = $copy[$nr]; $copy[$nr] = 0; $nr = max_pos \@copy; my $val2 = $copy[$nr]; return floor(10 * ($val - $val2)); } 1; =pod =back =head1 AUTHOR Original version by Peter Hoenigschmid and Burkhard Rost. Some perl module work and documentation by Laszlo Kajan . =head1 SEE ALSO L =cut # vim:et:ai:ts=2: reprof-1.0.1/lib/RG/Makefile.am0000644015075101507510000000055211704064165013063 00000000000000dist_noinst_DATA = Reprof.pm.mk $(srcdir)/*.pm SUBDIRS = Reprof all-local: Reprof.pm Reprof.pm : Reprof.pm.mk sed -e 's|__bindir__|$(bindir)|g;s|__datadir__|$(datadir)|g;s|__docdir__|$(docdir)|g;s|__pkgdatadir__|$(pkgdatadir)|g;s|__PREFIX__|$(prefix)|g;s|__sysconfdir__|$(sysconfdir)|g;s|__VERSION__|$(VERSION)|g;' "$<" > "$@" clean-local: rm -f Reprof.pm reprof-1.0.1/lib/RG/Makefile.in0000644015075101507510000003161311704064262013074 00000000000000# Makefile.in generated by automake 1.9.6 from Makefile.am. # @configure_input@ # Copyright (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001, 2002, # 2003, 2004, 2005 Free Software Foundation, Inc. # This Makefile.in is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without 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's|__bindir__|$(bindir)|g;s|__datadir__|$(datadir)|g;s|__docdir__|$(docdir)|g;s|__pkgdatadir__|$(pkgdatadir)|g;s|__PREFIX__|$(prefix)|g;s|__sysconfdir__|$(sysconfdir)|g;s|__VERSION__|$(VERSION)|g;' "$<" > "$@" clean-local: rm -f Reprof.pm # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: reprof-1.0.1/lib/RG/Reprof/0000755015075101507510000000000011704066113012335 500000000000000reprof-1.0.1/lib/RG/Reprof/blastPsiMat.pm0000644015075101507510000000356111703056535015051 00000000000000package RG::Reprof::blastPsiMat; use strict; use warnings; use Carp; use RG::Reprof::Converter qw(normalize); sub new { my ($class, $file) = @_; my $self = { raw => [], normalized => [], percentage => [], info => [], weight => [], res => [], }; bless $self, $class; return $self->parse($file); } sub parse { my ($self, $file) = @_; open PSSM, $file or croak "Could not open $self->{file} ...\n"; my $to_check = ; $to_check = ; if ($to_check !~ m/^Last position-specific scoring matrix/) { return undef; } my @pssm_cont = grep /^\s*\d+/, (); chomp @pssm_cont; close PSSM; my $length = $self->{_length} = scalar @pssm_cont; foreach my $line (@pssm_cont) { $line =~ s/^\s+//; my @split = split /\s+/, $line; my $res = $split[1]; push @{$self->{res}}, $res; my @raws = @split[2..21]; my @norms = map {normalize($_)} @raws; push @{$self->{raw}}, \@raws; push @{$self->{normalized}}, \@norms; my @pcs = @split[22 .. 41]; my @pc_norms = map {$_ / 100} @pcs; push @{$self->{percentage}}, \@pc_norms; push @{$self->{info}}, ($split[42]); if ($split[43] eq "inf") { push @{$self->{weight}}, 0; } else { push @{$self->{weight}}, ($split[43]); } } return $self; } sub res { my $self = shift; return @{$self->{res}}; } sub raw { my $self = shift; return @{$self->{raw}}; } sub normalized { my $self = shift; return @{$self->{normalized}}; } sub percentage { my $self = shift; return @{$self->{percentage}}; } sub info { my $self = shift; return @{$self->{info}}; } sub weight { my $self = shift; return @{$self->{weight}}; } 1; reprof-1.0.1/lib/RG/Reprof/Converter.pm0000644015075101507510000001304311703056523014566 00000000000000package RG::Reprof::Converter; use strict; use Carp; require Exporter; our @ISA = qw(Exporter); our @EXPORT_OK = qw(aa aa_features sec_features acc_norm acc_features normalize); my $aa_features = { 'A' => {'number' => 0, 'mass' => 0.109, 'volume' => 0.170, 'hydrophobicity' => 0.700, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'R' => {'number' => 1, 'mass' => 0.767, 'volume' => 0.676, 'hydrophobicity' => 0.000, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 1, 'polarity' => 0}, 'N' => {'number' => 2, 'mass' => 0.442, 'volume' => 0.322, 'hydrophobicity' => 0.111, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 1}, 'D' => {'number' => 3, 'mass' => 0.450, 'volume' => 0.304, 'hydrophobicity' => 0.111, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0, 'polarity' => 1}, 'C' => {'number' => 4, 'mass' => 0.357, 'volume' => 0.289, 'hydrophobicity' => 0.778, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'Q' => {'number' => 5, 'mass' => 0.550, 'volume' => 0.499, 'hydrophobicity' => 0.111, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 1}, 'E' => {'number' => 6, 'mass' => 0.558, 'volume' => 0.467, 'hydrophobicity' => 0.111, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0, 'polarity' => 1}, 'G' => {'number' => 7, 'mass' => 0.000, 'volume' => 0.000, 'hydrophobicity' => 0.456, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'H' => {'number' => 8, 'mass' => 0.620, 'volume' => 0.555, 'hydrophobicity' => 0.144, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 1, 'polarity' => 1}, 'I' => {'number' => 9, 'mass' => 0.434, 'volume' => 0.636, 'hydrophobicity' => 1.000, 'cbeta' => 1, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'L' => {'number' => 10, 'mass' => 0.434, 'volume' => 0.636, 'hydrophobicity' => 0.922, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'K' => {'number' => 11, 'mass' => 0.550, 'volume' => 0.647, 'hydrophobicity' => 0.067, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 1, 'polarity' => 1}, 'M' => {'number' => 12, 'mass' => 0.574, 'volume' => 0.613, 'hydrophobicity' => 0.711, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'F' => {'number' => 13, 'mass' => 0.698, 'volume' => 0.774, 'hydrophobicity' => 0.811, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'P' => {'number' => 14, 'mass' => 0.310, 'volume' => 0.314, 'hydrophobicity' => 0.322, 'cbeta' => 0, 'hbreaker' => 1, 'charge' => 0.5, 'polarity' => 0}, 'S' => {'number' => 15, 'mass' => 0.233, 'volume' => 0.172, 'hydrophobicity' => 0.411, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 1}, 'T' => {'number' => 16, 'mass' => 0.341, 'volume' => 0.334, 'hydrophobicity' => 0.422, 'cbeta' => 1, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 1}, 'W' => {'number' => 17, 'mass' => 1.000, 'volume' => 1.000, 'hydrophobicity' => 0.400, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'Y' => {'number' => 18, 'mass' => 0.822, 'volume' => 0.796, 'hydrophobicity' => 0.356, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 1}, 'V' => {'number' => 19, 'mass' => 0.326, 'volume' => 0.476, 'hydrophobicity' => 0.967, 'cbeta' => 1, 'hbreaker' => 0, 'charge' => 0.5, 'polarity' => 0}, 'X' => {'number' => 20, 'mass' => 0, 'volume' => 0, 'hydrophobicity' => 0, 'cbeta' => 0, 'hbreaker' => 0, 'charge' => 0, 'polarity' => 0}, }; sub aa_features { my ($in, $out) = @_; return $aa_features->{$in}{$out}; } my $sec_features = { H => { number => 0, oneletter => 'H' }, G => { number => 0, oneletter => 'H' }, I => { number => 0, oneletter => 'H' }, E => { number => 1, oneletter => 'E' }, B => { number => 1, oneletter => 'E' }, L => { number => 2, oneletter => 'L' }, S => { number => 2, oneletter => 'L' }, T => { number => 2, oneletter => 'L' }, '' => { number => 2, oneletter => 'L' }, ' ' => { number => 2, oneletter => 'L' } }; sub sec_features { my ($in, $out) = @_; return $sec_features->{$in}{$out}; } my $acc_norm = { A => 106, B => 160, # D or N C => 135, D => 163, E => 194, F => 197, G => 84, H => 184, I => 169, K => 205, L => 164, M => 188, N => 157, P => 136, Q => 198, R => 248, S => 130, T => 142, V => 142, W => 227, X => 180, # undetermined (deliberate) Y => 222, Z => 196, # E or Q max=>248 }; sub acc_norm { my ($in) = @_; return $acc_norm->{$in}; } my $acc_features = { b => { two => 0, three => 0 }, i => { two => 0, three => 1 }, e => { two => 1, three => 2 }, }; sub acc_features { my ($in, $out) = @_; return $acc_features->{$in}{$out}; } my $aa = { A => 1, C => 1, D => 1, E => 1, F => 1, G => 1, H => 1, I => 1, K => 1, L => 1, M => 1, N => 1, P => 1, Q => 1, R => 1, S => 1, T => 1, V => 1, W => 1, Y => 1, X => 1, }; sub aa { my ($in) = @_; return $aa->{$in}; } sub normalize { my $x = shift; my $t = shift || 0; return 1.0 / (1.0 + exp(-($x - $t))); } 1; reprof-1.0.1/lib/RG/Reprof/fasta.pm0000644015075101507510000001356011704065553013725 00000000000000package RG::Reprof::fasta; use strict; use Carp; use Data::Dumper; use RG::Reprof::Converter qw(aa aa_features); sub new { my ($class, $file) = @_; my $self = { data => [], # lkajan: this holds the residues in an array; length is unnecessary, should be dynamically returned based on the 'data' property header => undef }; bless $self, $class; return $self->parse($file); } sub new_sequence { my ($class, $seq) = @_; chomp $seq; my @split = split //o, $seq; my $self = { data => [@split], header => undef }; bless $self, $class; return $self; } sub parse { my ($self, $file) = @_; my $is_valid = 0; open FASTA, $file or croak "Could not open $file\n"; while (my $line = ) { chomp $line; if ($line =~ m/^>/) { $is_valid = 1; $self->{header} = substr $line, 1; } else { $line =~ s/\s+//g; push @{$self->{data}}, (split //, $line); } } close FASTA; if ($is_valid) { return $self; } else { return undef; } } sub header { my $self = shift; return $self->{header}; } sub residue { my ($self, $id) = @_; return [ @{$self->{data}} ]; # lkajan: why do we create a copy?: Peter implemented it this way originally. } sub position { my ($self, $id) = @_; my @positions = (1 .. $self->length()); return @positions; } sub relative_position { my ($self, $id) = @_; my @positions = (1 .. $self->length()); my $length = $self->length(); my @relative_positions = map {$_ / $length} @positions; return @relative_positions; } sub relative_position_reverse { my ($self, $id) = @_; my @positions = (1 .. scalar @{$self->{data}}); my $length = $self->length(); my @relative_positions = map {1 - $_ / $length} @positions; return @relative_positions; } sub in_sequence_bit { my ($self, $id) = @_; my $length = $self->length(); my @result = map {1} (1 .. $length); return @result; } sub length { my ($self, $id) = @_; return scalar( @{$self->{data}} ); } sub distanceN { my ($self, $id) = @_; my $length = $self->length(); my @distances; foreach my $pre (0 .. $length - 1) { my @current = (0, 0, 0, 0); foreach my $i (1 .. 4) { if ($pre >= 2 ** ($i - 1) * 10) { $current[$i - 1] = 1; } else { my $r = ($pre - 2 ** ($i - 2) * 10) / (2 ** ($i - 1) * 10); $r = 0 if $r < 0; $current[$i - 1] = $r; } } push @distances, \@current; } return @distances; } sub distanceC { my ($self, $id) = @_; my $length = $self->length(); my @distances; foreach my $pre (1 .. $length) { my $post = $length - $pre; my @current = (0, 0, 0, 0); foreach my $i (1 .. 4) { if ($post >= 2 ** ($i - 1) * 10) { $current[$i - 1] = 1; } else { my $r = ($post - 2 ** ($i - 2) * 10) / (2 ** ($i - 1) * 10); $r = 0 if $r < 0; $current[$i - 1] = $r; } } push @distances, \@current; } return @distances; } sub length_4state { my ($self, $id) = @_; my $length = $self->length(); my @result = (0, 0, 0, 0); foreach my $i (1 .. 4) { if ($length >= 2 ** ($i - 1) * 60) { $result[$i - 1] = 1; } else { my $r = ($length - 2 ** ($i - 2) * 60) / (2 ** ($i - 1) * 60); $r = 0 if $r < 0; $result[$i - 1] = $r; } } return map {\@result} (1 .. $length); } sub profile { my ($self, $id) = @_; my @residues = @{$self->{data}}; my @profiles; foreach my $residue (@residues) { if (! defined aa($residue)) { warn "changing $residue to X\n"; $residue = 'X'; } my @tmp_profile = map {0} (1 .. 20); my $array_pos = aa_features($residue, "number"); if ($array_pos < scalar @tmp_profile) { $tmp_profile[$array_pos] = 1; } push @profiles, \@tmp_profile; } return @profiles; } sub aa_composition { my ($self, $id) = @_; my @residues = @{$self->{data}}; my @composition = map {0} (0 .. 20); foreach my $residue (@residues) { if (! defined aa($residue)) { warn "changing $residue to X"; $residue = 'X'; } $composition[aa_features($residue, "number")]++; } my $length = $self->length(); foreach my $item (@composition) { $item /= $length; } return map {\@composition} (1 .. $length); } sub feature { my ($self, $id, $feature) = @_; my @residues = @{$self->{data}}; my @result; foreach my $residue (@residues) { if (! defined aa($residue)) { warn "changing $residue to X"; $residue = 'X'; } push @result, aa_features($residue, $feature); } return @result; } sub mass { my ($self, $id) = @_; my @result = $self->feature($id, "mass"); return @result; } sub volume { my ($self, $id) = @_; my @result = $self->feature($id, "volume"); return @result; } sub hydrophobicity { my ($self, $id) = @_; my @result = $self->feature($id, "hydrophobicity"); return @result; } sub cbeta { my ($self, $id) = @_; my @result = $self->feature($id, "cbeta"); return @result; } sub hbreaker { my ($self, $id) = @_; my @result = $self->feature($id, "hbreaker"); return @result; } sub charge { my ($self, $id) = @_; my @result = $self->feature($id, "charge"); return @result; } sub polarity { my ($self, $id) = @_; my @result = $self->feature($id, "polarity"); return @result; } 1; 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6.58885567005492583936e-02) (429, 1.07462401217904157669e+00) (430, 1.39751051200573561673e+00) (431, -7.32887682515312444131e-01) reprof-1.0.1/share/fbb.model0000644015075101507510000537423011701072755012643 00000000000000FANN_FLO_2.1 num_layers=3 learning_rate=0.010000 connection_rate=1.000000 network_type=0 learning_momentum=0.300000 training_algorithm=0 train_error_function=0 train_stop_function=0 cascade_output_change_fraction=0.010000 quickprop_decay=-0.000100 quickprop_mu=1.750000 rprop_increase_factor=1.200000 rprop_decrease_factor=0.500000 rprop_delta_min=0.000000 rprop_delta_max=50.000000 rprop_delta_zero=0.100000 cascade_output_stagnation_epochs=12 cascade_candidate_change_fraction=0.010000 cascade_candidate_stagnation_epochs=12 cascade_max_out_epochs=150 cascade_max_cand_epochs=150 cascade_num_candidate_groups=2 bit_fail_limit=3.49999999999999977796e-01 cascade_candidate_limit=1.00000000000000000000e+03 cascade_weight_multiplier=4.00000000000000022204e-01 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-1.45794594738871463591e+00) (385, 1.34185379465595583381e-01) (386, 1.36322765276738944173e+00) (387, 3.55513427048338215286e-01) (388, 6.84260127239791460241e-01) (389, 1.50498191763778016439e-01) (390, -3.59647036043204748612e-01) (391, 7.33446572857998968509e-01) (392, 2.88467192228056668046e-01) (393, 5.81436403155587089309e-01) (394, 7.54588594552961677842e-01) (395, 1.47952960471090189110e+00) (396, 1.05890513571482425270e+00) (397, -1.32036545615642197937e+00) reprof-1.0.1/share/fbu.model0000644015075101507510000323362611701072755012667 00000000000000FANN_FLO_2.1 num_layers=3 learning_rate=0.010000 connection_rate=1.000000 network_type=0 learning_momentum=0.300000 training_algorithm=0 train_error_function=0 train_stop_function=0 cascade_output_change_fraction=0.010000 quickprop_decay=-0.000100 quickprop_mu=1.750000 rprop_increase_factor=1.200000 rprop_decrease_factor=0.500000 rprop_delta_min=0.000000 rprop_delta_max=50.000000 rprop_delta_zero=0.100000 cascade_output_stagnation_epochs=12 cascade_candidate_change_fraction=0.010000 cascade_candidate_stagnation_epochs=12 cascade_max_out_epochs=150 cascade_max_cand_epochs=150 cascade_num_candidate_groups=2 bit_fail_limit=3.49999999999999977796e-01 cascade_candidate_limit=1.00000000000000000000e+03 cascade_weight_multiplier=4.00000000000000022204e-01 cascade_activation_functions_count=10 cascade_activation_functions=3 5 7 8 10 11 14 15 16 17 cascade_activation_steepnesses_count=4 cascade_activation_steepnesses=2.50000000000000000000e-01 5.00000000000000000000e-01 7.50000000000000000000e-01 1.00000000000000000000e+00 layer_sizes=490 51 4 scale_included=0 neurons (num_inputs, activation_function, activation_steepness)=(0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 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-3.72782004194145422105e-01) (535, -1.50973881215439109660e+00) (536, 1.23296413261051851507e+00) (537, 5.55368091619410808590e-01) (538, -8.06807204537052929938e-02) (539, 6.47752709943014148841e-02) (540, -1.21617896819508275463e+00) (541, 3.31941695191724450709e-01) (542, -5.37897661555768791253e-01) (543, 7.61009917686503611911e-01) (544, 1.01788731860842229793e+00) (545, 1.29671985732606875885e+00) (546, 9.80042535043077811530e-01) (547, 1.40266026917071850999e-01) (548, 1.83902595130433610393e-01) (549, 1.86402690368221084054e-03) (550, -2.28097866194180864952e+00) (551, 7.64690069648959913629e-01) (552, 9.96262231044488411058e-01) (553, -2.49594223428629580219e-01) reprof-1.0.1/share/fuu.model0000644015075101507510000642326411701072755012714 00000000000000FANN_FLO_2.1 num_layers=3 learning_rate=0.010000 connection_rate=1.000000 network_type=0 learning_momentum=0.300000 training_algorithm=0 train_error_function=0 train_stop_function=0 cascade_output_change_fraction=0.010000 quickprop_decay=-0.000100 quickprop_mu=1.750000 rprop_increase_factor=1.200000 rprop_decrease_factor=0.500000 rprop_delta_min=0.000000 rprop_delta_max=50.000000 rprop_delta_zero=0.100000 cascade_output_stagnation_epochs=12 cascade_candidate_change_fraction=0.010000 cascade_candidate_stagnation_epochs=12 cascade_max_out_epochs=150 cascade_max_cand_epochs=150 cascade_num_candidate_groups=2 bit_fail_limit=3.49999999999999977796e-01 cascade_candidate_limit=1.00000000000000000000e+03 cascade_weight_multiplier=4.00000000000000022204e-01 cascade_activation_functions_count=10 cascade_activation_functions=3 5 7 8 10 11 14 15 16 17 cascade_activation_steepnesses_count=4 cascade_activation_steepnesses=2.50000000000000000000e-01 5.00000000000000000000e-01 7.50000000000000000000e-01 1.00000000000000000000e+00 layer_sizes=490 101 4 scale_included=0 neurons (num_inputs, activation_function, activation_steepness)=(0, 0, 0.00000000000000000000e+00) (0, 0, 0.00000000000000000000e+00) (0, 0, 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-2.21008163923279682406e-01) (582, -6.71874017211690575252e-03) (583, -3.80767134759023295754e-01) (584, -2.13130176254235054190e-01) (585, -7.12351010676988416481e-02) (586, 4.12629026389574216083e-01) (587, -4.92167936470235753421e-02) (588, -5.23008933810210741022e-01) (589, -4.72126512156069211290e-01) (590, 5.00681802341968240633e-01) reprof-1.0.1/share/ub.model0000644015075101507510001273070211701072755012516 00000000000000FANN_FLO_2.1 num_layers=3 learning_rate=0.010000 connection_rate=1.000000 network_type=0 learning_momentum=0.300000 training_algorithm=0 train_error_function=0 train_stop_function=0 cascade_output_change_fraction=0.010000 quickprop_decay=-0.000100 quickprop_mu=1.750000 rprop_increase_factor=1.200000 rprop_decrease_factor=0.500000 rprop_delta_min=0.000000 rprop_delta_max=50.000000 rprop_delta_zero=0.100000 cascade_output_stagnation_epochs=12 cascade_candidate_change_fraction=0.010000 cascade_candidate_stagnation_epochs=12 cascade_max_out_epochs=150 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num_layers=3 learning_rate=0.010000 connection_rate=1.000000 network_type=0 learning_momentum=0.300000 training_algorithm=0 train_error_function=0 train_stop_function=0 cascade_output_change_fraction=0.010000 quickprop_decay=-0.000100 quickprop_mu=1.750000 rprop_increase_factor=1.200000 rprop_decrease_factor=0.500000 rprop_delta_min=0.000000 rprop_delta_max=50.000000 rprop_delta_zero=0.100000 cascade_output_stagnation_epochs=12 cascade_candidate_change_fraction=0.010000 cascade_candidate_stagnation_epochs=12 cascade_max_out_epochs=150 cascade_max_cand_epochs=150 cascade_num_candidate_groups=2 bit_fail_limit=3.49999999999999977796e-01 cascade_candidate_limit=1.00000000000000000000e+03 cascade_weight_multiplier=4.00000000000000022204e-01 cascade_activation_functions_count=10 cascade_activation_functions=3 5 7 8 10 11 14 15 16 17 cascade_activation_steepnesses_count=4 cascade_activation_steepnesses=2.50000000000000000000e-01 5.00000000000000000000e-01 7.50000000000000000000e-01 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-1.61606963933553088308e-01) (850, -4.82112889627299534556e-01) (851, 1.59844830909319529644e-01) (852, 9.96949977133564611831e-03) (853, -1.02481175967877272126e-01) (854, -2.07828049002570375281e-02) (855, -5.20773812542876135545e-01) (856, 1.07782848227216954129e-01) (857, -4.05862357101004267435e-01) (858, -1.45789748295235721542e-01) reprof-1.0.1/share/a.features0000644015075101507510000000071311701072755013033 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test_onechain.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/a/73///test.set output dssp acc_10state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 9 input fasta in_sequence_bit 9 input blastPsiMat info 9 input blastPsiMat weight 9 reprof-1.0.1/share/bb.features0000644015075101507510000000101311701072755013170 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/bb/177///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 23 input fasta in_sequence_bit 23 input blastPsiMat info 23 input blastPsiMat weight 23 input output /mnt/project/reprof/runs/sec/b/142//test.setconvert 23 reprof-1.0.1/share/b.features0000644015075101507510000000070611701072755013036 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/b/142///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 19 input fasta in_sequence_bit 19 input blastPsiMat info 19 input blastPsiMat weight 19 reprof-1.0.1/share/bu.features0000644015075101507510000000101311701072755013213 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/bu/205///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 27 input fasta in_sequence_bit 27 input blastPsiMat info 27 input blastPsiMat weight 27 input output /mnt/project/reprof/runs/sec/b/142//test.setconvert 27 reprof-1.0.1/share/fa.features0000644015075101507510000000062211701072755013200 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test_onechain.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fa/124///test.set output dssp acc_10state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 17 input fasta in_sequence_bit 17 reprof-1.0.1/share/fbb.features0000644015075101507510000000071511701072755013346 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fbb/201///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 27 input fasta in_sequence_bit 27 input output /mnt/project/reprof/runs/sec/fb/99//test.setconvert 27 reprof-1.0.1/share/fb.features0000644015075101507510000000060711701072755013204 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fb/99///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 13 input fasta in_sequence_bit 13 reprof-1.0.1/share/fbu.features0000644015075101507510000000071511701072755013371 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fbu/140///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 19 input fasta in_sequence_bit 19 input output /mnt/project/reprof/runs/sec/fb/99//test.setconvert 19 reprof-1.0.1/share/fub.features0000644015075101507510000000071611701072755013372 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fub/108///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 15 input fasta in_sequence_bit 15 input output /mnt/project/reprof/runs/sec/fu/147//test.setconvert 15 reprof-1.0.1/share/fu.features0000644015075101507510000000061011701072755013221 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fu/147///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 19 input fasta in_sequence_bit 19 reprof-1.0.1/share/fuu.features0000644015075101507510000000071611701072755013415 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/fuu/145///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input fasta profile 19 input fasta in_sequence_bit 19 input output /mnt/project/reprof/runs/sec/fu/147//test.setconvert 19 reprof-1.0.1/share/ub.features0000644015075101507510000000101311701072755013213 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/ub/192///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 25 input fasta in_sequence_bit 25 input blastPsiMat info 25 input blastPsiMat weight 25 input output /mnt/project/reprof/runs/sec/u/117//test.setconvert 25 reprof-1.0.1/share/u.features0000644015075101507510000000070611701072755013061 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/u/117///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 input fasta distanceN 1 input fasta distanceC 1 input blastPsiMat normalized 15 input fasta in_sequence_bit 15 input blastPsiMat info 15 input blastPsiMat weight 15 reprof-1.0.1/share/uu.features0000644015075101507510000000101311701072755013236 00000000000000option list /mnt/project/reprof//data/fasta_multi/highres_reduced_0_test.fasta option set /tmp/reprof/standard_sec.set option format fann option out /tmp/reprof//mnt/project/reprof/runs/sec/uu/217///test.set output dssp sec_3state 1 input fasta aa_composition 1 input fasta length_4state 1 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