pax_global_header00006660000000000000000000000064133640343420014514gustar00rootroot0000000000000052 comment=5eb71cf8bd51b5b5934ebf4c0a089ef53affd637 rasmol-2.7.6.0/000077500000000000000000000000001336403434200131635ustar00rootroot00000000000000rasmol-2.7.6.0/.symlinks000077500000000000000000000005321336403434200150400ustar00rootroot00000000000000#!/bin/csh if ( ! -Le index.shtml ) then ln -s README.shtml index.shtml endif foreach extension ( tar.gz ) if ( ! -Le RasMol.$extension ) then ln -s ../RasMol_2.7.6$extension RasMol.$extension endif end foreach file (*) if ( -d $file ) then if ( -e $file/.symlinks ) then (cd $file; source .symlinks) endif endif end rasmol-2.7.6.0/.undosymlinks000077500000000000000000000003261336403434200157270ustar00rootroot00000000000000#!/bin/csh foreach file ( index.shtml RasMol.tar.gz ) rm -rf $file end foreach file (*) if ( -d $file ) then if ( -e $file/.undosymlinks ) then (cd $file; source .undosymlinks) endif endif end rasmol-2.7.6.0/ChangeLog.html000077500000000000000000002476531336403434200157240ustar00rootroot00000000000000 RasMol V2.7.5.2 ChangeLog [IUCr Home Page] [CIF Home Page] [RasMol]
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ChangeLog
RasMol 2.7.5.2

       RasMol       

Molecular Graphics Visualisation Tool
13 June 2009 (rev. 13 May 2011)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 Jun 09
RasMol 2.7.5.1 Jul 09
RasMol 2.7.5.2 May 11
© Herbert J. Bernstein 1998-2011

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

IMPORTANT

This version is based directly on RasMol 2.7.5.1, RasMol 2.7.4.2, RasMol 2.7.4.1, RasMol 2.7.4, RasMol 2.7.3.1, RasMol 2.7.3, RasMol 2.7.2.1.1 and on RasMol 2.7.2, on RasMol 2.7.1.1, on RasTop 1.3, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).

This version of RasMol is not in the public domain, but it is given freely to the community in the hopes of advancing science. If you make changes, please make them in a responsible manner, and please offer us the opportunity to include those changes in future versions of RasMol.


Changes from RasMol 2.7.5.1 to RasMol 2.7.5.2 include:

Changes to RasMol 2.7.5.1 to create RasMol 2.7.5.2:


[24/04/2011]    HJB command.c, command.h, molecule.c, molecule.h
                Add time command, remove redundant tree builds.
                Change flags to NearTree 3.1 interface

[13/12/2009]    TPI render.c
                PickAtoms(): Use WriteMsg() for text output
                DescribeAtom(), PickAtoms(): Reindent
                
[13/12/2009]    TPI gtkwin.c
                UpdateScrollBars(): Do not set ReDrawFlag.
                Fix screen update on picking labels etc.
                Remove unused variables, reindent.
                
[02/09/2009]    HJB maps.c
                Change maps to 4.5 sigma cutoff.

[02/09/2009]    HJB cmndline.c, command.c 
                Correct failure to do world rotation in new mouse mode


[09/08/2009]    HJB cmndline.c, command.c
                Restore general mouse control of bond rotation lost in 
                2.7.4.2 to 2.7.5 transition 

[23/07/2009]    HJB maps.c
                As per Marian Szebenyi correct the skip of symmetry 
                ops in CCP4 maps by missing factor of 80.


Changes from RasMol 2.7.4.2 to RasMol 2.7.5 include:

Changes to RasMol 2.7.4.2 to create RasMol 2.7.5.1:

[18/07/2009]    HJB .symlinks
                Update .symlinks to 2.7.5

[17/07/2009]    HJB cif.c command.c raswin_install.nsi
                Windows port changes:  Update NSIS installer script
                Change from mktemp to tmpfile and use rewind not freopen		

[17/07/2009]    HJB rasmol.doc rasmol.hlp rasmol.html cif.c command.c
                rasmol.man rasmol.tex rasmol.vms raswin.rtf
                Update doc for 2.7.5, and fix some spacing

[17/07/2009]    HJB cif.c x11win.c
                Correct X11 file menu for more than 5 open files
                Correct cif_read_file CBFlib version to use a temporary file 

[16/07/2009]    HJB rasmol_install.sh
                Correct reporting of font installs for Chinese.X and Japanese.X

[14/07/2009]    HJB transfor.c
                Fix missing scaling in new translate logic

[12/07/2009]    HJB command.c command.h tokens.c trnasfor.c transfor.h
                Preliminary movie play logic.

[11/07/2009]    HJB command.c
                Switch record templates to SSSSSS as per manual
                Fix a bug in defer symbol linking
                Report undefined symbols in calls to show defer symbol

[10/07/2009]    HJB Imakefile_base command.c
                Correct Imakefile_base
                Add defer/execute movie interaction

[09/07/2009]    HJB Imakefile_base rasmol_build_options.sh
                Provide new script, rasmol_build_options.sh to reconstruct
                new Imakefile from stable Imakefile_base

[09/07/2009]    HJB Imakefile rasmol.c
                Default Imakefile to use local copies of CQRLIB, CVECTOR,
                XFORMSLIB and CBFLIB.
                Change from use of fl_init to fl_initialize for xforms-1.0.91

[08/07/2009]    HJB Imakefile abstree.c applemac.c cif.stx.tab.c cmndline.c
                command.c command.h graphics.h gtkwin.c multiple.c
                outfile.c rasmac.c rasmol.c rastxt.c raswin.c render.c
                repres.c transfor.c transfor.h wbrotate.c wbrotate.h x11win.c
                Partial changes for defer/execute command.
                Update versions of external files used in Makefile.
                Cleanup of varibables names for saving dial values.

[04/07/2009]    HJB command.c maps.c molecule.c pixutils.c rasmol.h repres.c
                transfor.c
                Clean up errors in map color atom command and remove use
                of polys with differing vertex colors by breaking up the
                triangles into monchrome subtriangles

[02/07/2009]    TPI molecule.c
                Add #define _GNU_SOURCE to get the correct definition of basename()

[29/06/2009]    HJB command.c
                Fix to map select atom add
                Add esd to map show for distances to surfaces
                and make code for distances to reentrant surfaces more accurate

[25/06/2009]    HJB Imakefile command.c molecule.c molecule.h
                Update to use of NearTree 2.1.2
                Add code to report surface fit stats in map show

[18/06/2009]    HJB Imakefile build_MACOSX.sh build_all.sh command.c
                rasmol_install.sh tokens.c tokens.h
                Add 'add' and 'within' parameters to map select atoms command
                Also allow search radius to be specified

[16/06/2009]    HJB Imakefile
                Update Imakefile for use of installed packages

[14/06/2009]    HJB Imakefile
                Set up loads of necessary external packages from sourceforge

[13/06/2009]    HJB Imakefile applemac.c cmndline.c cmndline.h command.c
                graphics.h maps.h molecule.c molecule.h mswin31.c
                multiple.c rasmac.c tokens.c tokens.h transfor.c transfor.h 
                x11win.c
                Integrate surface and movie code with gtk code

[03/06/2009]    TPI rasmol.c
                DisplayUsage(): Revert back to fputs

[27/05/2009]    TPI render.c
                Do not assume sizeof(Pixel) == sizeof(Long)
                Use variables of type Pixel consistently in buffer clearing functions.
                Remove version of ClearBuffers() which does not require memset().

[17/07/2009]    TPI graphics.h
                add startup representation flags

[17/07/2009]    HJB rasmol.doc rasmol.html rasmol.man, 
                Update manual to 2.7.5

[12/05/2009]    TPI gtkwin.c
                Fix vte input problems by using vte input callback instead of 
                g_io_watch.
                Various file open fixes to GTK version
                Fix setting of initial window size.
                Fix file open in GTK version: Copy the file name to global var
                DataFileName before calling FetchFile.
                Add file type filtering to GTK filechooser.
                Whitespace fixes.

[12/05/2009]    TPI rasmol.c
                Fix text output with VTE in GTK interface.

[12/05/2009]    TPI command.c command.h rasmol.c
                Refactor file opening code.  Add support for opening more 
                than one file from the command line.
                Simplify file opening code, remove globs and allow to open files
                with spaces and other 'special' characters.
                Fix reading files from stdin with '-' arg.

[07/02/2009]    HJB command.c command.h rasmac.c rasmol.c rastxt.c raswin.c 
                tokens.c tokens.h transfor.c transfor.h
                Updates to enable the record mode to files.  Use with caution,
                there are some problems with picking up ReDrawFlag on changes
                in appearance.  Mouse motion helps to get past the glitch.

[06/02/2009]    HJB command.c command.h graphics.h gtkwinc. maps.c rasmac.c
                rasmol.c rastxt.c raswin.c tokens.c tokens.h transfor.c
                transfor.h
                First pass at SBEVSL movie-making commands

[16/11/2008]    HJB command.c maps.c
                Update to Lee-Richards approximation for probe of given
                probe radius with new logic for map spread 0; map scale off;
                so that set radius ; map resolution .67; map spread 0;
                map scale off; map generate surface produces a good surface
                approximation

[20/05/2009]    TPI molecule.c
                ReviseTitle(): If no identcode, use filename in the title

[20/05/2009]    TPI gtkwin.c multiple.c
                Update GTK molecule list when a molecule is picked
                gtkwin.c: set_gtk_open_file(); new function.
                UpdateGtkMoleculeList(); free allocated lists, reindent
                multiple.c: SelectMolecule(); call set_gtk_open_file()

[20/05/2009]    TPI gtkwin.c rasmol.c
                Fix recent files support in GTK version
                build_gtkmenu(): Set recent user sort type to most recently used.
    		Display 30 recent files.
    		Reindent.

[20/05/2009]    TPI printing-resolution.glade sizechooser.glade
                Remove useless response_id properties from glade files

[18/05/2009]    TPI gtkwin.c rasmol.c
                Really fix VTE output in GTK version.
                Stop using PTYs for terminal io with VTE.
                Don't touch the controlling terminal during init and reset.
                Make Delete key work and ignore unhandled terminal escape sequences.
                Use custom versions of RasMolExit and RasMolFatalExit in GTK version.
                Add some keyboard shortcuts to the GTK GUI.

[18/05/2009]    TPI gtkwin.c
                Change image export shortcut to C-X

[14/05/2009]    TPI rasmol_48x48.xpm Imakefile gtkwin.c
                Add an xpm icon for Rasmol.
                Set window icon in the GTK version.

[13/05/2009]    TPI command.c
                revert the filename globbing and extension handling code

[15/02/2009]    HJB rasmac.c rasmol.c raswin.c
                Clean up handling of ReDrawFlag for appearance changes

[31/10/2008]    HJB command.c maps.c
                First pass a Lee-Richards surface approximation for map
                generate with map resolution 1; map cale off; map level .5;
                map generate mesh


Changes from RasMol 2.7.4.1 to RasMol 2.7.4.2 include:

Changes to RasMol 2.7.4 to create RasMol 2.7.4.1:

[18/03/2008]    HJB graphics.h mswin31.c rasmol.c rastxt.c
                raswin.c x11win.c
                Add global InitWidth, InitHeight, InitXPos, InitYPos
                to support common implementation of command line
                options -height nnnn -width nnnn -xpos nnnn -ypos nnnn
                to control initial window size and position

[18/03/2008]    HJB x11win.c
                Redo Japanese and Chinese fontset logic as per suggestion
                by Mamoru Yamanishi

[18/03/2008]    HJB Imakefile
                Allow use of old X locale.

[18/03/2008]    HJB langsel_unix.c
                Switch Japanese for unix from SJIS to EUC-JP, introducing
                langsel_unix.c

[21/02/2008]    TPI actionmenu.gtk egg-macros.h eggfileformatchooser.c
                eggfileformatchosser.h graphics.h gtkwin.c Imakefile 
                multiple.c printing-resolution.glade rasmol.c sizechooser.glade
                transfor.c wbrotate.c
                Addition of GTK interface by T. Ikonen, including new routines
                actionmenu.gtk egg-macros.h eggfileformatchooser.c
                eggfileformatchosser.h gtkwin.c printing-resolution.glade
                sizechooser.glade

Changes from RasMol 2.7.3 to RasMol 2.7.4.1 include:

Changes to RasMol 2.7.4 to create RasMol 2.7.4.1:


[19/01/2008]    HJB
                Release 2.7.4.1 created
                
[18/01/2008]    HJB command.c, maps.c, maps.h, molecule.c
                mswin31.c outfile.c outfile.h pixutils.c pixutils.h
                rasmac.c, repres.c
                Add LoadCCP4MapFile. Extend range of stereo angle to
                60 degrees.  Add GM notoggle command.  Add code to
                avoid trying to reuse a zapped map.  Increase default
                map resolution to 1 Angstrom.  Change mapdata to
                void * and use memmove to allow multiple data types,
                add fields for number of grid divisions, map type,
                element size and element type.  Add code to load
                and save maps in CBFlib format.  Fix stereo. 

[16/01/2008]    HJB vector.c wbrotate.c
                Fix multiple definitions of PI. 		
                
[14/01/2008]    LM infile.c
                Add include of string.h as per Ladislav Michnovic.
                
[14/12/2008]    HJB graphics.h
                Add buffers for slab and depth pixel-by-pixel
                cutoff values.
                
[10/12/2007]    GM langsel.c langsel.h languages/README.txt 
                languages/genlanselall languages/langsel*.utf.c,
                tokens.c tokens.c
                Corrected japanese langsel encoding.  It is now 
                Shift_JIS.Added messages for NoToggle and ColourMode 
                commands. Updated langsel README.txt.  Add NoToggle 
                and ColourMode commands

[06/12/2008]    GM command.h
                Add NoToggle and ColourMode variables.

[25/11/2007]    HJB cif_fract.c
                Rewrite calculation of matrix inverse.

Changes to RasMol 2.7.3.1 to create RasMol 2.7.4:

[19/11/2007]    HJB
                Release 2.7.4 created
                
[19/11/2007]    HJB abstree.c abstree.h
                Break out element identification from GetElemNumber
                into GetElemDescrNumber.  Fix torsion angle calculation
                as per bug report and patch by Swati Jain.
                
[19/11/2007]    HJB applemac.c
                Add code to make languages sticky.  Add register and
                donate menu items, make languages sticky and launch
                browsers.
                
[19/11/2007]    HJB cif_fract.c
                Correct calculation of matrix transforming orthogonal
                to fractional coordinates and rewrite matrix
                transforming fractional to orthogonal.
                
[19/11/2007]    HJB command.c command.h
                Add code for map commands. Make CommandError accessible
                from other routines.  Add Raster3D write/save option.
                Allow proberadius of 6 Angstroms.  Add Bulgarian, 
                Chinese, Japanese and Russian commands.  Allow
                spacefill up to 12 Angstroms.  Allow mirror and
                rotate suboptions on write/save.
 
[19/11/2007]    HJB font.h, graphics.h
                Allow access to font parameters and support info

[19/11/2007]    HJB Imakefile
                Add use of CBFlib

[19/11/2007]    HJB infile.c
                Make sensitive to PDB version to allow for handling of
                remediated files, based on changes suggested by
                Huanwang Yang of the RCSB PDB in April 2007.
 
[19/11/2007]    GT langsel.c languages/
                langsel.c restructured to be generated from separate
                language files in the directory languages/
                

[19/11/2007]    HJB molecule.c molecule.h
                 Add atom type processing and DA, DC, DG, DT, DI for 
                 remediated PDB DNAs, based on changes suggested by
                 Huanwang Yang of the RCSB PDB in April 2007.


[19/11/2007]    HJB multiple.c multiple.h       
                 Manage map data for multiple molecules.  Increase the number
                 of molecules from 5 to 15. Increase the number of characters
                 in the name to 33 characters.

[03/12/2006]    HJB outfile.c
                Clean up compilation warnings in outfile.c

[19/11/2007]    HJB outfile.c outfile.h
                Add Raster3D support based on code by V. Stanev.  Partial
                Vector PS map support.  

[19/11/2007]    HJB pixutils.h
                Fix stereo of ribbons and map surfaces.  Protect against
                duplicate definition of Knot struct.  Make ClipPolygon
                accessible.  

[19/11/2007]    HJB rasmac.c rasmac.h
                Increase terminal window to 132 characters.  Add About dialog.
                Clean up maps on exit.  Add support for Russian, Bulgarian,
                Chinese and Japonese.  Add register and donate browser calls.
                Add G4 CPU type.  Extend export file types.

                
[19/11/2007]    HJB RasMac.r
                Update icons to new style.  Extend Export menu to BMP..., 
                GIF..., IRIS RGB..., PPM..., Sun Raster, PostScript, PICT...,
                Vector PS ..., Molscript ..., Kinemage ..., POVRay 3 ..., 
                VRML ..., Ramachandran ..., Raster3D ..., RasMol Script ....  
                Extend Apple menu to About RasMol..., RasMol Help ..., 
                Register ..., Donate ....  

[19/11/2007]    HJB rasmol.c
                Update to release 2.7.4 with map support. 


[19/11/2007]    HJB script.c script.h
                Add code to write out scripts for maps.


[19/11/2007]    HJB string_case.c string_case.h
                Fix case sensistive of last character comparison of strcasecmp and
                strncasecmp.  Add str255casecmp, strcasestr.


[19/11/2007]    HJB tokens.c tokens.h
                Add tokens for Average (MeanTok), Bulgarian (BulgarianTok),
                Chinese (ChineseTok), Contour (ContourTok = LevelTok), 
                Generate (GenerateTok), Japanese (JapaneseTok), Level (LevelTok
                = ContourTok), Map (MapTok), Mask (MaskTok), Mesh (WireframeTok),
                Mirror (MirrorTok), New (NewTok), Next (NextTok), R3D or
                Raster3D (Raster3DTok), Resolution (ResolutionTok), Spacing
                (SpacingTok), Spread (SpreadTok), Width (SpreadTok),  


[19/11/2007]    HJB transfor.c transfor.h
                Add map point colouring routines, ColourPointAttrib and
                ColourPointPotential.

[19/11/2007]    HJB x11win.c
                Extend Export menu to BMP ..., GIF ..., IRIS RGB ..., PPM ...,
                Sun Raster, PostScript, PICT ..., Vector PS ..., Molscript ...,
                Kinemage ..., POVRay 3 ..., VRML ..., Ramachandran ...,
                Raster3D ..., RasMol Script ....  Enable and extend Help 
                menu to About RasMol..., User Manual..., Register...,
                Donate....   Set locale for each langauge and use fontsets.
                Use table of languages versus fonts in langsel.  Add
                About splash screen and revise popup logic to handle it.
                Change text metrics to allow for Chineses and Japanese.
                Try to make lack of access to shared memory non-fatal.

[03/10/2007]    PK molecule.c        
                 "RasMol - " string added to the title of the window.

[03/10/2007]    PK multiple.c        
                 Window title is updated when different molecule is selected.

[02/02/2007]    HJB rasmol.c
                Remove // comments for AIX build.  Fix signed length conflict

[01/03/2007]    GT  rasmol.c
                Chinese version. 

[23/12/2006]    HJB x11win.c
                Detect remote X server that does not share memory

[29/12/2006]    HJB rasmol.c x11win.c
                Update x11win.c and rasmol.c to add links to list of browsers
                and to kill About dialog when the menu bar is selected
                
[29/12/2006]    HJB rasmol_install.sh
                Update rasmol_install.sh to allow recompilation of fonts
                on install to handle openwin and other old systems that
                can't handle byte-swapped bdf files, and add enviroment
                variable RASMOL_NOSPAWN to suppress spawn in intermediate
                xterm from rasmol_run.sh. -- HJB

[23/12/2006]    HJB rasmol_install.sh, rasmol_run.sh scripts
                Add new rasmol_install.sh and rasmol_run.sh scripts

[29/11/2006]    HJB raswin.idm
                Fix missing raswin.idm in src.

[29/11/2006]    HJB rasmol.c
                Add missing include of sys/stat.h in rasmol.c


[10/12/2006]    HJB x11win.c
                Additional updates for linux build with Russian, cleaning
                up X11 font selection for CP1251 and recovering when fonts
                are missing. -- HJB

[03/12/2006]    HJB x11win.c
                Mods for about screen under Linux -- HJB

[28/11/2006]    HJB x11win.c
                Changes for Russian and About dialog in unix

[20/10/2006]    HJB wbrotate.c
                Localize " not found!" message in RemoveBond and CreateBondAxis

[16/09/2006]    HJB x11win.c rasmol.c
                Start of RasMol Russian Translation Project based on translations
                by Gregory A. Pozhvanov of Saint Petersburg State University.

[11/02/2006]    HJB script.c script.h
                Add mirror and rotate options for VRML.

Changes from RasMol 2.7.2.1.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.3.1 include:

Changes to RasMol 2.7.3 to create RasMol 2.7.3.1:

[21/04/2006]    HJB rasmol.h RasMac.r raswin.rc
                Update version to 2.7.3.1

[21/04/2006]    CC abstree.c render.c repres.c repres.h
                Fix by Clarice Chigbo to improve accuracy of
                distance calculations by changing from Long to
                double.  Report model number.  Use Long instead 
                of short for monitors.

[15/12/2005]    HJB x11win.c
                Fix mouse runaway by removing conflict of HeldStep
                and HeldButton variable name use.
                
[16/07/2005]    HJB abstree.c infile.c render.c 
                Correct sign errors in use of ztrl
                


Changes to RasMol 2.7.2.1.1 to create RasMol 2.7.3:


[06/02/2005]    HJB
                Release 2.7.3 created

[21/01/2005]    HJB molecule.c
                Correct XYZ input by capping atom types.  Thanks to
                Stuart Prescott.

[16/01/2005]    HJB applemac.c, cmndline.c, command.c, command.h,
                infile.c, langsel.c, langsel.h, langsel_mac.c,
                molecule.c, molecule.h, mswin31.c, multiple.c,
                pixutils.c, pixutils.h, rasmac.c, rasmol.c, 
                rastxt.c, raswin.c, render.c, render.h, repres.c,
                repres.h, tokens.c, tokens.h, transfor.h, x11win.c
                Base level of changes for Lee-Richards molecular
                surfaces. 

[12/01/2005]    Clarice Chigbo repres.c, render.c, repres.h
                Correction to negative torsion angle monitors and to imprecise 
                distance and angle monitors; limits the available range for 
                distance monitors to approximately 327 Angstroms.  

[17/01/2005]    Clarice Chigbo script.c
                Output CPKNEW in scripts

[04/01/2005]    Ricky Chachra command.c
                Fix to wireframe 0, ribbon 0, cartoon 0, backbone 0, 
                strands 0 and trace 0 commands to work the same as these 
                command with off instead of 0

[30/10/2004]    Mamoru Yamanishi Imakefile, rasmol.c
                Used xforms to provide GUI for file open under X-windows 

[21/10/2004]    Clarice Chigbo tokens.c, tokens.h
                Define CPKNEW token

[20/10/2004]    Clarice Chigbo transfor.c, transfor.h
                New CPK color table

[26/04/2004]    HJB cif.c
                correction to handling of blank immediately following
                initial quote mark.

[26/04/2004]    HJB vector.c
                correction to SubtractAtoms for bond rotation.

Changes from RasMol 2.7.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.2.1.1 include:

Post-release changes to RasMol 2.7.2.1.1:


[07/05/04]    HJB mswin31.c
                restored lost fix for intialization of ZRange and
                DialValue[8..9] and rebuilt raswin.exe.  Thanks to
                Julien Hering.

[14/02/04]    HJB pixutils.c
                remove static from declaration of ClipVector.

[14/02/14]    HJB cif_stx.c
                remove trailing characters from #endif.

[03/02/04]    HJB Makefile.in
                Change transfer to transfor in 2 dependencies.  Thanks
                        to R. Harlow.

Changes to RasMol 2.7.2.1 to create RasMol 2.7.2.1.1:


[26/01/04]    HJB abstree.c
                Fix warning on sprintf calls with unused args, match long
                variables with %ld format descriptors.

[26/01/04]    HJB cif.c
                Add brackets to avoid compiler warnings on dangling elses.
                Fix cif_lex to parse 'O''' correctly.  Change from
                WORD to CIFWORD to avoid conflict with windows.h.

[26/01/04]    HJB cif.h
                Change from WORD to CIFWORD to avoid conflict with windows.h.
                Add prototype for cif_free_handle.

[26/01/04]    HJB cif.stx.tab.c
                Change from WORD to CIFWORD to avoid conflict with windows.h.

[26/01/04]    HJB cif_ctonum.c
                Remove unused variable dndec

[26/01/04]    HJB cif_fract.c
                Remove unused variable kk

[26/01/04]    HJB cif_stx.c
                Change from WORD to CIFWORD to avoid conflict with windows.h.
                Add include of rasmol.h.

[26/01/04]    HJB command.c
                Initialize variables to avoid compiler warnings.  Use %ld
                format for long variables.  Fix RotMode == RotBond which
                should have been an assignment.  Add parens on logical
                expressions.

[26/01/04]    HJB command.h
                Add prototypes for ResumePauseCommand, InterruptPauseCommand.

[26/01/04]    HJB graphics.h
                Add include of windows.h

[26/01/04]    HJB infile.c
                Removed unused ReadValue2.  Add brackets to avoid compiler
                warnings on dangling elses.  Initialize variables to avoid
                compiler warnings.

[26/01/04]    HJB langsel.c langsel_mac.c
                Add include of string.h

[26/01/04]    HJB molecule.c
                Add include of graphics.h.  Change to %ld format for longs.
                Remove unused variables.  Add brackets to avoid compiler warnings
                on dangling elses.

[26/01/04]    HJB molecule.h
                Add prototype of TestDisulphideBridge.

[26/01/04]    HJB multiple.c
                Fix reversed comment terminator.  Add include of string.h.  Add
                brackets to initializer to match structure.

[26/01/04]    HJB multiple.h
                Add prototype of ReRadius.

[26/01/04]    HJB outfile.c
                Initialize variables to avoid compiler warnings.  Change to %ld
                for long.

[26/01/04]    HJB pixutils.c
                Initialize variables to avoid compiler warnings.  Removed unused
                variables.

[26/01/04]    HJB pixutils.h
                Add prototypes of DrawTwinLine, ClipLine, ClipTwinLine,
                ClipDashLine, DrawTwinVector, ClipVector, ClipTwinVector, 
                ClipDashVector.

[26/01/04]    HJB rasmol.c
                Add parens to avoid compiler warning.

[26/01/04]    HJB rasmol.h
                Set version and date.  Add include of stdlib.h for malloc.

[26/01/04]    HJB render.c
                Change the handling of very long longs to avoid a compiler
                warning.  Use %ld format for longs.

[26/01/04]    HJB repres.c
                Remove unused variables.  Use %ld format for longs.  Initialize
                variables to avoid compiler warnings.

[26/01/04]    HJB repres.h
                Add prototype of LoadDotsFile.

[26/01/04]    HJB script.c
                Add include of string.h.  Use %ld format for longs.  Initialize
                variables to avoid compiler warnings.  Remove unused variables.
                Fix sign of trailing bits on VRML z coordinates.

[26/01/04]    HJB script.h
                Add prototype of WritePOVRay3File.

[26/01/04]    HJB tokens.h
                Add parens in definition of IsImageToken.

[26/01/04]    HJB transfor.c
                Add parens for logical expression.  Remove unused variables.
                Initialize variables to avoid compiler warnings.

[26/01/04]    HJB transfor.h
                Add prototype of DefineShade, RMat2RV, RV2RMat.

[26/01/04]    HJB wbrotate.c
                Add include of cmndline.h.  Remove unused variables.  Initialize
                variables to avoid compiler warnings.  Use %ld format for longs.
                Add value for a returns that need them.
 
[26/01/04]    HJB x11win.c
                Initialize variables to avoid compiler warnings.  Add brackets to
                avoid compiler warnings on dangling elses.

[14/04/02]    HJB Imakefile
                Update to allow scripts to make multiple pixel depths by
                setting PIXELDEPTH to 8, 16 or 32 externally.  Add default
                flags for various HP architectures.

[13/04/02]    HJB cif.c
                Reduce warnings by casting uses of size_t.

[13/04/02]    HJB cif_ctonum.c
                Reduce warnings by casting to int for pointers indptr-test.

[13/04/02]    HJB command.c
                Reduce warnings by explicit use of long (rather than Long)
                for fpos, and casting to size_t for comparisons, etc.

[13/04/02]    HJB infile.c
                In ProcessPDBBond, match types of srcatm and dstatom by
                changing from int to Long, casting to size_t for
                comparisons, etc.

[13/04/02]    HJB molecule.c
                Change MemSize from int to size_t.

[13/04/02]    HJB rasmol.c
                Change AdviseLen from int to size_t, change socket to xsocket,
                change __hpux to HPUX_LEGACY

[13/04/02]    HJB rasmol.h
                Add HPUX_LEGACY for old style hpux select.

[13/04/02]    HJB render.c
                Make test of sizeof(Long) > 4 conditional on not defining
                _LONGLONG.  Make some changes from Long to long, etc.

[13/04/02]    HJB x11win.c
                Cast some pointer diffs to int, change some Long to long,
                etc.

[29/06/01]    HJB command.c
                Correct logic for inline load of a new molecule from
                data file treated as a script.

[21/04/01]    HJB all
                Fix credit for initial Spanish translation.  Thanks to
                E. Martz. 

[19/04/01]    HJB command.c
                Post release fix to handling of load inline in 
                windows version due to problem with STRICT logic.
                Thanks to Jan Reichert  for pointing
                out the problem.

[18/04/01]    HJB command.c
                Post release fix to handling of load inline in UCB
                multiple molecule environment.  Thanks to Jan 
                Reichert  for pointing out the 
                problem.

Changes from RasMol 2.7.1.1 and 2.7.2 to create RasMol 2.7.2.1:

[14/04/01]    HJB script.c
                Correct error in writing scripts with partial use of spacefill.
                Thanks to Steven Vik  for reporting the 
                problem.

[14/04/01]    HJB rasmol.doc, itasmol2721.hlp, esrasmol.html
                Updated manuals for 2.7.2.1.
                
[02/04/01]    HJB	abstree.c, abstree.h
                Increase space for atom names from 4 to 12 characters.

[02/04/01]    HJB	applemac.c
                Add symbolic ZRange, add 2 dials. See [12/01/01] changes for langsel.

[02/04/01]    HJB	cmndline.c, cmndline.h
                Reworked all exits on mouse motion processing to leave values
                in DialValues or WRot..., etc depending on RotMode.  Made HeldButton
                a global for future reference.

[02/04/01]    HJB	command.c, rasmol.c, rasmac.c, raswin.c
                Change stereo command to cycle cross-wall-none.

[02/04/01]    HJB	command.c, script.c, transfor.c
                Rework output of rotation information.

[02/04/01]    HJB	infile.c
                Increase limit on atom names for CIF from 4 to 12 characters.

[02/04/01]    HJB	langsel.c langsel_mac.c
                Add French (thanks to Jean-Pierre Demailly 
                ) and Italian (Giuseppe Martini
                 and Giovanni Paolella 
                with contributions by: A. Davassi, M. Masullo, C. Liotto, G. Paolella,
                G. Martini.  Adapt to 2.7.2 menu structure.

[02/04/01]    HJB	mswin31.c
                Removed "Printing Completed" message.

[02/04/01]    HJB	multiple.c
                Save DotPtr to fix misplaced dots in multiple molecules.  Save
                LastTX, LastTY, LastTZ, LocalRadius, ShiftS, XlateCen.  Make
                "Insufficient memory" message be language dependent
                MsgStrs[StrMalloc]

[02/04/01]    HJB	outfile.c, pixutils.c, repres.c
                Rework backclipping separating ZOffset from new DepthValue,
                define BitBack

[02/04/01]    HJB	tokens.c
                Added the following tokens relative to 2.7.2, includes tokens
                added for 2.7.1.1:
                
                ASSE                 AxesTok
                ASSI                 AxesTok
                CADENA               ChainTok
                CADENAS              ChainTok
                CATENA               ChainTok
                CATENE               ChainTok
                COPY                 CopyTok
                DEPTH                DepthTok
                DIBUJO               CartoonTok
                DIBUJOS              CartoonTok
                E                    AndTok
                EJE                  AxesTok
                EJES                 AxesTok
                ELANCE               BondTok
                ELANCES              BondTok
                ELICHE               HelixTok
                ENGLISH              EnglishTok
                ELICHE               HelixTok
                ESQUELETO            BackboneTok
                ETIQUETA             LabelTok
                ETIQUETAS            LabelTok
                ETICHETTA            LabelTok
                ETICHETTE            LabelTok  
                FILODIFERRO          WireframeTok
                FILDIFERRO           WireframeTok
                FILI                 StrandsTok  
                FRENCH               FrenchTok
                GIRO                 TurnTok
                GIROS                TurnTok
                GRUPO                GroupTok
                GRUPPO               GroupTok 
                HEBRAS               StrandsTok
                IMAGE				 ImageTok
                ITALIAN              ItalianTok
                MOSTRAR              DisplayTok
                NASTRO               RibbonTok 
                NASTRI               RibbonTok 
                PASTE				 PasteTok
                POSITION			 PositionTok
                RIEMPIMENTO          SpacefillTok
                SALIR                ExitTok
                SCHELETRO            BackboneTok
                SELECTION            SelectionTok
                SHADEPOWER           ShadePowerTok
                SPANISH              SpanishTok
                TODO                 AllTok
                TUTTO                AllTok 
                VIEW                 ViewTok
                VIGNETTA             CartoonTok
                VISUALIZZA           DisplayTok 

[02/04/01]    HJB	transfor.c
                Rework interaction of mouse, local rotation and world rotation
                to make horizontal mouse motion of individual molecule rotate
                horizontally even when outer world rotation creates a tilt.
                Restores incremental mouse motion effects similar to what
                was in effect for 2.7.1, but with world rotations.  Reworked
                RasTop centering to restore 2.7.2 behavior -- defaults to
                center the new rotation on the screen.

[02/04/01]    HJB	several
                Make dial indices symbolic.

[02/04/01]    HJB	wbrotate.c, wbrotate.h
                Rework interaction of mouse and world rotation to make
                horizontal mouse motion of individual molecule rotate horizontally
                even when outer world rotation creates a tilt. 

Changes adopted from RasTop 1.3 in creating RasMol 2.7.2.1:

Note: These mods do not reflect the complete source of RasTop 1.3.

[31/01/00]    PV	command.c
                Added code for selecting atom areas with mouse:  changed 
                PickAtom() function name in PickAtoms();  changed PicAtome
                identifier in PickAtom; added function SelectArea()
                and DisplayArea(); added code for command "select view"

[30/01/00]    PV command.c 
Added command "select view" and corresponding code, which allows to select a part of a molecule based on screen display. [16/01/00] PV cmndline.c In PerformMouseFunc() corrected MM_CLIP to access clipping with the mouse, added MM_DEPT to access backclipping (depth) with the mouse. [16/01/00] PV transfor.h, transfor.c, token.h, token.c, script.c Added ShadePower in DefineColourMap(), which brings some interesting shade variations. Added ShadePowerTok and command "set shade x" with x between -20 to 20. [03/01/00] PV transfor.c Fixed bug (and modified) function Power() to handle Specpower [12/14/99] PV Added variables ShiftS and UseAutoDepthCue that adjust DepthCue with slabbing. [14/12/99] PV transform.c Added function CentreTransform() to either move the origin in the molecule or move the molecule to the origin (origin = True ). Added variables Cenx,y,z, which mesure distance centre-origin. [29/09/99] PV molecule.c Fixed bug in FindCisBonds() (no zeroing of last group cisbondflag); Added ability to convert triple bond to single (CreateBondOrder()) [24/09/99] PV cmndline.c Correlated mouse binding to global variable MouseMode. Removed EnableMenus(state==1) in ResetCommandLine(). Fixed mouse binding with INVERT on y values. Fixed bug on capture status on mouse-up. Added MM_PREV to mouse binding for deselection. Fixed INVERT on y value for mouseup. [21/09/99] PV command.c, render.h, render.c, transfor.h, transfor.c Added four new picking modes: select an atom: PickAtom; select a group: PickGroup; select a chain: PickChain; modify bonding/add multiple bonds: PickBond. Allowed picking parameter shift = -1 when Ctrl key is down to deselect an atom (a group, a chain) from the current selection. [Note by HJB 02/04/01 -- The UCB and 2.7.2 bond picking was used in 2.7.2.1 instead of the RasTop version] [22/09/99] PV abstree.h, abstree.c First step for saving atomsets & identifiers in RasMol scripts (SetSize to 100 and SymEntry and SymbolTable in header). [21/09/99] PV cif.h Fixed missing declaration of cif_parse in cif.h [21/09/99] PV cmndline.c In ProcessCharacter()) added ESC (0x1b) character to interrupt script pausing. [21/09/99] PV command.c Changed output for one-letter-code sequence in series of 50 characters with a space each subgroup of 10. [21/09/99] PV infile.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - explicited all conversions long to short in infile.c /*casting*/ [21/09/99] PV pixutils.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - fixed casting in drawstar() and clipstar() in pixutils.c Set ARCSIZE to 32768 under MSWIN, allowing drawing cylinders with radii up to 250 RasMol Units. Current implementation gives a maximum of 75 RU at maximum zooming. Mac implementation should be verified. [14/07/99] PV abstree.c transfor.c (Adapted from RasTop 1.3) Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()). [14/07/99] PV abstree.c, transfor.c Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()); gain up to 15 seconds of computer time on very large molecules. [10/07/99] PV cif.c Fixed memory allocation bug in cif_make_handle

Changes from RasMol 2.7.1 to create RasMol 2.7.2:

[28/08/00]    HJB	all
                Updates to comments, resources, etc for preliminary testing 
                release.
                
[21/08/00]    HJB	abstree.c, abstree.h
                Change type Atom to RAtom to avoid conflicts with X.
                Offset all uses of xorg, yorg, zorg databse entried with
                fxorg, fyorg, fzorg database entries for UCB bond
                rotation.  Change char* strings to unsigned char* strings
                to allow for extra UCB Angstrom and degree symbols.

[21/08/00]    HJB	applemac.c
                Change from use of toolbar settings to use of RotMode.
                Add new "Settings" menu.

[21/08/00]    HJB	cmndline.c
                Adapt GSG code from UCB mods for mouse moves, to make
                the moves control bond rotation, molecule rotation, or
                world rotation, but change from use of toolbar settings
                to use of RotMode

[21/08/00]    HJB	command.c
                Add new error message (ErrNoBond) for "Bond for rotation
                not picked".  Add new parameter for alternate conformer
                bond waist radius.  Adapt to fxorg, etc. offsets.  Adapt
                GSG UCB pick bond tool bar button to a command line
                command.  Add show centre, show rotation, show translation
                and show zoom commands.  Add bond, unbond commands.
                Add rotate bond, rotate molecule, rotate all command.

[21/08/00]    HJB	command.h
                Add space after "__huge"

[21/08/00]    HJB	font.h
                Adapt GSG UCB mods characters for Angstrom and degree to be
                additional symbols, not repalcements.

[21/08/00]    HJB	graphics.h
                Add new redraw flag, "RFRotBond" to signal that a bond
                rotation is involved, and add it to RFRotate, RFApply and
                RFInitial.  Add ZRange.  Move main X window definitions
                into this header to facilitate toolbar development.

[21/08/00]    HJB	infile.c, infile.h
                Change all Atom types to RAtom.  Add xorg, etc. offsets
                on all coordinate calauclations.  Move GroupPool definition
                to header.
                
[21/08/00]    HJB	molecule.h and all referring files
                Change type Atom to RAtom to avoid conflicts with X.
                Add fxorg, fyorg, fzorg database entries for UCB bond
                rotation offsets.

[21/08/00]    HJB	multiple.c
                Remove all use of the toolbar, converting to menu.
                Detect last element of file name string.  Update VarList
                for current variables.  Change to ANSI C prototypes.
                Move revised DrawMoleculeList from GSG's UCB toolbar.c
                into multiple.c, but drop list only into MolName[].

[21/08/00]    HJB	wbrotate.c, wbrotate.h
                Remove all use of the toolbar, converting to menu.
                Change to ANSI C prototypes.  Revise bond and world
                rotation logic to use full rotation, nor increment,
                for improved accuracy.  Change Bond rotation logic to
                preserve nesting of bonds without changing the original
                coordinates.  Add database of selected bonds and logic
                to add bonds on the fly and remove them.

[21/08/00]    HJB	vector.c, vector.h
                Change to ANSI C prototypes.  Replace Vector and Matrix
                with their array definitions for clarity.

[27/02/00]    HJB	transfor.c, transfor.h
                Add alternate conformer bond radius to EnableWireFrame

[23/02/00]    HJB	infile.c
                Fix *- for - typo in XYZ and MOL2 input of coordinates

[23/02/00]    HJB	molecule.c
                Fix D2O to DOD mapping.  Thanks to Brian W. Beck.

[23/02/00]    HJB	pixutils.c
                New code for alternate conformer bonds.

[23/02/00]    HJN	raswin.c
                Update WinMail entry to WINAPI

[29/01/00]    HJB	molecule.c
                Comment out chain by chain reset of bonding to allow for
                het groups after TER at expense of slower bonding.

[29/01/00]    HJB	mswin31.c
                Update printer logic for modern windows specs.

[29/01/00]    HJB	rasmac.c
                Fix reference of monaco font.

[15/07/99]    HJB (for AR)	raswin.c
                Add check for \r.  Thanks for Andrew Raine.

[15/07/99]    RS	raswin.c
                Add .ML2 and .SY2 extensions for Sybyl and MOL2.

Changes adapted from UCB rasmol in creating RasMol 2.7.2:

Note: These mods do not reflect the complete source of UCB RasMol. In particular toolbar.h and toolbar.c have not been used in this pass, and the full source of UCB RasMol has not yet been recovered.

[30/11/95]    GSG rasmac.c
                Hide command window.  Add help screen menu logic.  Add hooks to
                load multiple molecules.  Add toolbar menu to Windows menu.  Make
                mouse moves control bond rotation, molecule rotation or world
                rotation depending on tool bar button choices.  Same for scroll
                bars.
                
[29/11/95]    GSG	applemac.c
                Change default background for printing to white.
                Hook scroll bar H values to bond angle (BRotValue),
                molecule rotation angle (DialValue[1]) or
                world rotation angle (WRotValue[1]) depending on
                toolbar settings.  Hook scroll bar V values to
                molecule rotation angle (DialValue[0]) or
                world rotation angle (WRotValue[0]) depending on
                tool bar settings.  Allow file open when less than
                MAX_MOLECULES molecules.

[21/08/00]    GSG	font.h
                Add characters for Angstrom and degree as replacements
                for vertical bar and tilde.
                
[16/11/95]    GSG render.c, render.h
                Add PickBond.  Add hooks to draw multiple molecules.  Automatically
                switch to the molecule of any picked atom.  Add monitor for picked
                distance, angle or torsion angle.

[14/11/95]    GSG transfor.c
                Add hooks for bond rotation and global rotation.
                
[14/11/95]    GSG vector.c, vector.h, wbrotate.c, wbrotate.h
                New routines introduced with UCB mods to allow for
                bond rotations and global rotation.

[14/11/95]    GSG infile.c
                Add fxorg, fyorg, fxorg for MDL molecule input only.

[14/11/95]    GSG molecule.c, molecule.h
                Add fxorg, fyorg, fxorg and list of bonds to atom database
                for world and bond rotation.
                
[11/11/95]    GSG multiple.c, multiple.h
                New routine introduced with UCB mods to allow for
                multiple molecules.

[10/11/95]    GSG tokens.c,tokens.h
                Add MoleculeTok.
                
[10/11/95]    GSG repres.h
                Add flag for units to Monitors.

[09/11/95]    GSG	command.c, command.h
                Add hooks for multiple molecules.  Log background
                status to allow default white print background.
                Add molecule command.

[09/11/95]    GSG rasmol.c
                Add initialisation for multiple molecules.


Changes from RasMol 2.7.1 to create RasMol 2.7.1.1:

[21/01/01]    FGR, HJB	langsel.c, langsel_mac.c, mswin.c,  applemac.c
                Installed translations for Edit menu on mac and PC 
                provided by Fernando Gabriel Ranea. 

[17/01/01]    FGR, HJB	langsel.c, langsel_mac.c
                Corrections to translations by Fernando Gabriel Ranea, installed
                by HJB with revisions to menu bar accelerators.

[12/01/01]    HJB	applemac.c
                Added include of langsel.h.  Added routine ReWriteStr255 to rewrite
                menu bar items in place and tostr255 to convert other menu items
                strings to Pascal form for use in SetmenuItemText.  Set up
                ReDrawWindow to refresh all menu strings and then redraw the menu
                bar.  Note that the rewrite of the main menu bar is _very_ risky
                and may not survive system changes.

[12/01/01]    HJB	command.c
                Added include of langsel.h.  Remove redundant ErrorMsg array and Err...
                definitions.  Change messages to reference MsgStrs.  Add English and
                Spanish as commands calling SwitchLang.

[12/01/01]    HJB	infile.c
                Fix coordinate typo in load of XYZ and Mol2 molecules.

[12/01/01]    HJB	langsel.c, langsel_mac.c, langsel.h
                New routines to carry multi-lingual translations.  Many thanks to
                Fernando Gabriel Ranea for the bulk of the Spanish translations,
                and for creating the initial Spanish version of RasMol 2.7.1.  Note
                that langsel.c uses the ANSI character set, while lansel_mac.c uses the
                Macintosh character set.

[12/01/01]    HJB	molecule.c
                Added include of langsel.h.  Changed messages to reference MsgStrs.
                Refixed D2O misparse, which had been previously fixed.  Mod had been
                lost.

[12/01/01]    HJB	mswin31.c
                Added include of raswin.idm and langsel.h.  Included partial update
                to printer logic.  Added ReDrawWindow as rewrite of menus with
                ModifyMenu and RemoveMenu/AppendMenu calls.

[12/01/01]    HJB	rasmac.c
                Added include of langsel.h.  Added SwitchLang(English) calls
                for initialization to main routine.

[12/01/01]    HJB	rasmol.c
                Add fix for broken math routines by referencing atan2.

[12/01/01]    HJB	rasmol.h
                Added include of langsel.h.  Added SwitchLang(English) calls
                for initialization to main routine.

[12/01/01]    HJB	raswin.c
                Added include of langsel.h.  Changed font of command window to ANSI
                character set.  Changed most messages to reference MsgStrs.  Add
                SwitchLang(English) calls for initialization to WinMain.

[12/01/01]    HJB	x11win.c
                Restructured MenuItem and BarItem to make .text, .pos and .len
                indirect, so that they can be fetched from MsgStrs, MsgAuxl and
                MsgLens.  The .pos field is used to specify the character offset
                of the acceleration key.  The main menu bar may now have non-zero
                offsets.  All the menu items have been changed to MsgStrs[StrM...]
                referecences, and added include of langsel.h.  Added ReDrawWindow
                simply as a call to ReSizeWindow.  This is overkill, but appropriate
                for these infrequent calls.

[12/01/01]    HJB	tokens.h
                Added tokens EnglishTok and SpanishTok.

[12/01/01]    HJB	graphics.h
                Added prototype of ReDrawWindow, a system-dependent call to be used
                after updating menus on language changes.

[12/01/01]    HJB	cmndline.c
                Added include of langsel.h, changed prompts as follows:
                
                "PDB file name:"		MsgStrs[StrPrmtPDB]
                "Image file name:"		MsgStrs[StrPrmtImg]
                "Molecule file name:"	MsgStrs[StrPrmtMol]
                
                

[12/01/01]    HJB	tokens.c
                Added the following tokens:
                
                CADENA               ChainTok
                CADENAS              ChainTok
                DIBUJO               CartoonTok
                DIBUJOS              CartoonTok
                E                    AndTok
                EJE                  AxesTok
                EJES                 AxesTok
                ELANCE               BondTok
                ELANCES              BondTok
                ENGLISH              EnglishTok
                ESQUELETO            BackboneTok
                ETIQUETA             LabelTok
                ETIQUETAS            LabelTok
                GIRO                 TurnTok
                GIROS                TurnTok
                GRUPO                GroupTok
                HEBRAS               StrandsTok
                MOSTRAR              DisplayTok
                SALIR                ExitTok
                SPANISH              SpanishTok
                TODO                 AllTok 


[26/12/99]    HJB	mswin31.c
                Do not reset Voxel Data for each chain.

[02/10/99]    HJB	molecule.c
                Update printer logic.

Changes from RasMol 2.7.0 to RasMol 2.7.1.1 include:

Changes from RasMol 2.7.0.1 to create RasMol 2.7.1:

[15/07/99]    HJB	documentation
                Add Dunix binaries.  Thanks to David Atkinson

[06/07/99]    HJB	all 
                Release 2.7.1

[05/07/99]    HJB	documentation
                Cut-off date for Release 2.7.1 documentation changes.

[22/06/99]    HJB	all source
                Cut-off date for Release 2.7.1 code changes.

[22/06/99]    HJB	command.c
                Save fact that a data file was loaded inline.  Add
                processing for star command, all new options for
                bondmode [all | none | not bonded ]

[22/06/99]    HJB	infile.c
                Update DataFileFormat after autorecognition.

[22/06/99]    HJB	molecule.h
                Add MarkAtoms to hold new bondmode flags.

[22/06/99]    HJB	pixutils.c, render.c
                Add code for new star command.

[22/06/99]    HJB	script.c
                Add logic to write star command output.  Report data
                loaded as CIF or as inline correctly.  Warn users
                that inline data is not being written out.  Check
                inversion of Y-axis on POVRAY3.  Thanks to Curt
                Haltiwanger for suggesting marking non-bonded atoms
                on wireframe displays.

[22/06/99]    HJB	transfor.c
                Add code for new star command, new bondmode options.

[18/06/99]    HJB	pixutils.h, pixutils.c
                Change name of DisplayString to DisplayRasString to
                avoid a conflict with X libraries.  Add FontWid array
                to hold character widths (FontSize for FS, FontSize/4
                +1 + maximum x position for PS).  Add FontStroke logic to
                write cylinders instead of lines when FontStroke is not
                zero.

[18/06/99]    HJB	render.c
                Change name of DisplayString to DisplayRasString to
                avoid a conflict with X libraries.

[18/06/99]    HJB	repres.c
                When FonstStroke is non-zero, don't offset character
                color by (ColourMask>>1), to allow room for color
                adjustments in cylinder drawing.

[18/06/99]    HJB	script.c
                Add logic to write PS flag for proportional spacing
                on set fontsize, and logic to write set fontstroke n.

[18/06/99]    HJB	tokens.c, tokens.h
                Add tokens for BlueTint (BlueTintTok), Brown (BrownTok),
                FontStroke (FontStrokeTok), FS (FSTok), Gold (GoldTok),
                Gray or Grey (GrayTok), GreenTint (GreenTintTok), HotPink
                (HotPinkTok), Pick as an alternative for Picking 
                (PickingTok), Pink (PinkTok), PinkTint (PinktintTok),
                SeaGreen (SeaGreenTok), SkyBlue (SlyBlueTok),
                YellowTint (YellowTintTok)

[13/06/99]    HJB	command.c
                Change processing of load inline command to work from
                the currently opened script, saving the file position.
                Accept HEADER and DATA_... as commands in a script,
                processing that line and all subsequent lines as a
                data file, unless a prior load inline command was already
                done		

[12/06/99]    HJB	infile.c
                When processing a PDB file, test for DATA_... until
                a non-comment, non-blank line is found.  Revert
                to CIF processing if DATA_... is found.

[11/06/99]    HJB	infile.c
                In PDB format input extract EXPDTA for Info.technique.  
                In CIF format input accept _audit_block_code for the 
                entry ID, _exptl.method, _diffrn_radiation.probe or 
                _diffrn_radiation_probe for Info.technique.  Preserve 
                low order bits of coordinates in xtrl, yrtl, ztrl.  On 
                PDB output, report Info.technique in EXPDTA and reinsert 
                low-order bits for coordinates.

[10/06/99]    HJB	abstree.c
                Add code to report coordinates for show selected cordinates  

[10/06/99]    HJB	command.c
                Recognize new commands, picking coordinates, 
                show selected cordinates.  Update default title produced
                by title command.

[10/06/99]    HJB	molecule.h
                Add new Info fields for date and technique.  Extend
                identcode to 80 columns.  Add CRD to Selection enum type.
                Add prototype for ReviseTitle.

[10/06/99]    HJB	render.h, render.c
                Add code to report coordinates for picking coordinates,
                define PickCoord symbol.

[10/06/99]    HJB	tokens.h, tokens.c
                Add code recognize COORD, COORDS, COORDINATE, COORDINATES for 
                new CoordTok, DATA_... for CIFDataTok, HEADER for HeaderTok 

[09/06/99]    HJB	molecule.c
                Put PDB entry ID and EXPDTA info into canvas title, report
                EXPDTA data from Info.technique on reading file.

[06/06/99]    HJB	infile.c
                Restore the origin on PDB and other outputs.

[06/06/99]    HJB	script.c
                Change script output to include centering and
                change various coordinate outputs to restore
                origins the z-axis orientation.

[06/06/99]    HJB	command.c
                Add command centre [CenX,CenY,CenZ] to center by offsets
                from centre of gravity.
                
[03/06/99]    HJB	render.c
                Remove call to TranslateToCentre, hold centering
                in CenX, CenY and CenZ, decoupled from dials,
                add RFRotate to ReDrawFlag on centering.  Thanks to
                Bohdan Schneider for pointing out the problems with
                centering.

[03/06/99]    HJB	transfor.c
                Remove TranslateToCentre, remove processing of CenX,
                CenY and CenZ from dial values, and put it into
                computation of ptr->x,y,z

Changes after release of RasMol_2.7.0.1:

[27/04/99]    HJB	README.html, Changelog.html, INSTALL.html, manual
                Add navigation links at top and bottom of each page.
                Add links for gzipped versions of raswin.hlp, rasmol.hlp.
                Thanks to E. Martz and Kjeld Olesen.

[27/04/99]    HJB	INSTALL.html, manual
                Replace empty copy of INSTALL.html in doc/, correct
                embedded html in manual.  Thanks to Kurt Giles.

Changes from RasMol_2.7.0 to create RasMol_2.7.0.1:


[22/04/99]    HJB
                Announce RasMol 2.7.0.1 on pdb-l@rcsb.org, 
                rasmol@lists.umass.edu, mmciflist@ndbdev.rutgers.edu

[11/04/99]    HJB	*.c, *.h
                Update all comment blocks for new version and date

[11/04/99]    HJB	abstree.h
                Realign Pred... to agree with ...Tok to correct
                misaligned introduced by HJB (not AM) during merge of 2.6x1
                into 2.7.0.

[11/04/99]    HJB	tokens.h
                Fix definition of IsPredTok

[09/04/99]    HJB	molecule,h
                Make residue identification case-insensitive.


Changes from RasMol_2.6.4, RasMol2.6x1 and RasMol_2.6_CIF.2 to create RasMol_2.7.0:

[30/03/99]    HJB	all
                Cleanup and release of version 2.7.0

[23/03/99]    HJB	abstree.c
                Add code to select on alternate conformers.  Increase
                accuracy of torsion angle calculation.

[23/03/99]    HJB	command.c, command.h
                Make InitHelpFile generally available, change to 
                WriteString for reporting CisBondCutOff for use on mac,
                report models on show selected.

[23/03/99]    HJB	rasmol.c, raswin.c, rasmac.c
                Add suggestion for help notice to initial text lines.

[23/03/99]    HJB	script.c
                In order to support mac introduce WriteBuffer and
                change all fprintf(outFile, ... to WriteBuffer, provide
                code from fisipl for Ramachandran printer plot.  Handle
                signs of torsion angles.  Thanks to F. C. Bernstein.

[23/03/99]    HJB	tokens.h, tokens.c
                Add RamPrintTok, RPP, RDF, etc., hook POVRAY3 to the
                new POVray code.

[20/03/99]    HJB	*.h, *.c
                In general, the RasMol_2.6_CIF.2 version was used as a base
                and upgraded with the RasMol_2.6.4 changes.  The exceptions
                are below

[20/03/99]    HJB	infile.c
                Cell parameters are read with the double routine ReadDecValue
                from 2.6_CIF.2, rather than ReadValue2 from 2.6.4


Changes from RasMol_2.6 to create RasMol_2.6x1:

[15/2/98]    AM	abstree.c, abstree.h
                Add PredCisBond, DescribeObj, CalcPhiAngle, CalcPsiAngle,
                CalcOmegaAngle, shift torsion angle calculations 180
                degrees.

[15/2/98]    AM	command.c
                Add FindCisBonds, CisBondCutOff, show of selected chains,
                groups, atoms, show and write of phi-psi angles

[15/2/98]    AM	molecule.h, molecule.c
                Add CIS bond logic

[15/2/98]    AM	rasmol.h, rasmol.c
                Add USE_FD_SET_TYPE option

[15/2/98]    AM	script.h, script.c
                Add WritePhiPsiAngles, code for POV-Ray version 3
                

[15/2/98]    AM	tokens.h
                Add CisBondedTok, RamachanTok, CisAngleTok, PhiPsiTok,
                define PHIPSI, CISANGLE, RAMACHAN, CISBONDED

Changes from RasMol_2.6 to create RasMol_2.6.4:

[8/2/99]    RS	command.c, rasmol.c, scripts.c, rastxt.c, raswin.c
                rasmac.c
                Final fixup and release of version 2.6.4

[27/12/98]    RS	*.h, *.c
                Remove all non-ANSI-C prototypes and ensure use of ( void )
                for empty argument lists.  Upgrade all procedure delcarations.
                Convert to use of MSWIN.

[27/12/98]    RS	abstree.c
                Redo torsion angel calculation.
                

[27/12/98]    RS	applemac.c
                Convert to Apple's new routine names

[27/12/98]    RS	cmndline.c, cmndline.h
                New routine for mouse, keyboard, dials

[27/12/98]    RS	command.c, command.h
                Move routines for mouse, keyboard, dials to cmndline.c.
                Redo ParseColour.  Reorganize command parsing

[27/12/98]    RS	infile.c
                Change references to MMIO to MMIOLIB.  Pass fp and buffer
                to FetchRecord as argument.  Add ReadValue2, ProcessPDBBond,
                ProcessPDBUnitCell.  Fix recognition of END. Use
                InvalidateCmndline and UnusedArgument.  Write MODEL and 
                ENDMDL records when appropriate
                
[27/12/98]    RS	molecule.c
                Reorganize FindResNo as a character-oriented search tree
                Add Cache.

[27/12/98]    RS	rasmac.c
                Convert to Apple's new routine names

[27/12/98]    RS	rastxt.c
                New text-only main program

[27/12/98]    RS	repres.c
                Add LabelTermnii

[27/12/98]    RS	tranfor.c
                Add TranslateToCentre

[27/12/98]    RS	transfor.h
                Reorganize the logic defining DefaultAmbient, making
                the default value 0.4 instead of 0.6, except for E&S, which
                is still .05.

[27/12/98]    RS	tokens.c
                New routine for character-oriented search tree for tokens.
                
[01/08/97]    RS	infile.c
                Decreased the maximum valid alpha carbon to alpha carbon
                distance to 4.2 Angstroms from 7.0 Angstroms.  Thanks to
                Kostas Sfyrakis and Harren Jhoti.

[15/04/97]    RS	molecule.c repres.c
                Fixed a bizarre feature in the OpenVMS compiler that complained
                about "a=*b" as "=*" operator is an obsoltete form and may not
                be portable.  Special thanks to Remington Stone.

[28/11/96]    RS	rasmol.h rasmol.c
                Several minor fixes to compile RasMol under VMS.  Special
                thanks to Adam Ralph (and CCP4).

Changes from RasMol_2.6_CIF(Rev 1) to create RasMol_2.6_CIF(Rev 2):

[24/2/99]    HJB	Release of RasMol_2.6_CIF(Rev 2) at
                http://www/bernstein-plus-sons.com/software/rasmol
                and announce to mailing lists.

[21/2/99]    HJB	cif.h
                Add prototypes of cif_make_handle, cif_read_file,
                cif_make_file, cif_save_character to avoid compiler warnings

[21/2/99]    HJB	cif_ctonum.c
                Remove unneeded values.h

[21/2/99]    HJB	cif_ctonum.h
                Correct prototype

[21/2/99]    HJB	infile.c
                Add cif_ctonum.h, define LoadCIFMolecule prototype,
                initialize ch, add return  to avoid compiler warnings.

[21/2/99]    HJB	abstree.c, cif.c, cif_ctonum.c, command.c, 
                infile.c, molecule.c
                Use string_case.h instead of  for IBMPC,
                VMS and APPLEMAC.

[21/2/99]    HJB	rasmol.h
                Update version, add some definitions from R. Sayle's
                2.6.4 in preparation for 2.7.0.

[21/2/99]    HJB	rasmac.c, rasmol.c, raswin.c
                Update reported date on startup.

[21/2/99]    HJB	render.c
                Add cif_fract.h to avoid compiler warnings.

[21/2/99]    HJB	string_case.c
                Replace garbled version, provide string_case.h.

[21/2/99]    HJB	script.c
                Initialize first, last, radius, to avoid compiler warnings

[21/2/99]    HJB	transfor.c
                Initialize min and max to avoid compiler warnings.

[10/1/99]    HJB	Release of RasMol_2.6_CIF(Rev 1) at
                http://www.bernstein-plus-sons.com/software/rasmol
                and announce to mmCIF mailing list.

[9/1/99]    HJB	cif.c
                Change toupper calls to ToUpper calls.  

[8/1/99]    HJB	command.c
                Add argument to CreateMoleculeBonds to force zapping
                on connect.  

[8/1/99]    HJB	infile.c
                Log requested bonds which cannot be made in NullBonds
                and report to users, add RightJustify to right-justify
                residue names, recognize _atom_site_disorder_group
                for small molecule alternate conformerse, recognize bonds
                which don't have either atom names or atom numbers.

[8/1/99]    HJB	molecule.c
                Add argument to CreateMoleculeBonds to force zapping
                on connect.  

[8/1/99]    HJB	molecule.h
                Add argument to CreateMoleculeBonds to force zapping
                on connect, add NullBonds to log requested bonds which
                cannot be made.  

[8/1/99]    HJB	mswin31.c
                Use VERSION to construct window title.

[8/1/99]    HJB	outfile.c
                Use VERSION to construct Postscript output file header.

[8/1/99]    HJB	rasmac.c
                Use VERSION to report version on startup.

[8/1/99]    HJB	rasmol.c
                Use VERSION to report version on startup.

[8/1/99]    HJB	raswin.c
                Use VERSION to report version on startup.

[8/1/99]    HJB	script.c
                Use VERSION to construct various output file headers.

[8/1/99]    HJB	x11win.c
                Use VERSION to construct window title.

Changes from RasMol_2.6 to create RasMol_2.6_CIF:


[22/12/98]    HJB	Preliminary release of RasMol_2.6_CIF at
                http://www.bernstein-plus-sons.com/software/rasmol

[19/12/98]    HJB	command.c
                correct handling of internal help files under windows,
                and allow for unix help files on a mac.

[18/12/98]    HJB	Makefile.in, Imakefile
                Update for CIF support. 

[09/12/98]    HJB	infile.c
                Cummulative changes for fractional coordinates,
                CIF.  

[09/12/98]    HJB	command.c
                Changes for alt, model labels, colour schemes,
                CIF.  

[09/12/98]    HJB	molecule.h
                Cummulative changes for fractional coordinates,
                new colour schemes, CIF.  

[09/12/98]    HJB	molecule.c
                Cummulative changes for fractional coordinates,
                new colour schemes, CIF.  
[09/12/98]    HJB	x11win.c
                Update comments, menus and version text.

[09/12/98]    HJB	mswin31.c
                Update comments, output file commentary.

[09/12/98]    HJB	outfile.c
                Update comments, output file commentary.

[09/12/98]    HJB	script.c
                Update comments, output file commentary.

[09/12/98]    HJB	rasmol.c
                Update comments, output file commentary.

[04/12/98]    HJB	pixutils.c
                Update comments, code to stripe bonds for alternate
                conformers.  

[04/12/98]    HJB	pixutils.h
                Update comments, protytpes to stripe bonds for alternate
                conformers. 

[04/12/98]    HJB	rasmac.c
                Update comments, adjust code for current Metrowerks
                compiler.  

[04/12/98]    HJB	raswin.c
                Update comments, adjust code for current Metrowerks
                compiler.  

[04/12/98]    HJB	tokens.h
                Update comments, tokens for alt, model colours.

[04/12/98]    HJB	transfor.c
                Update comments, add code for alt, model colours.
                
[04/12/98]    HJB	transfor.h
                Update comments, prototypes for alt, model colours.

[23/11/98]    HJB	abstree.c
                Add code for %A, %M specifiers, divide u/l case. 

[22/11/98]    HJB	cif_fract.c
                New routine, derived from cif2pdb by H.J. Bernstein
                and F. C. Bernstein.  

[22/11/98]    HJB	cif_fract.h.
                New header for cif_fact.c. 

[22/11/98]    HJB	cif_stx.c
                New routine, derived from P. Ellis CBFlib parser.

[23/11/98]    HJB	render.c
                Update comments, add code to stripe bonds for alternate
                conformers. 

[23/11/98]    HJB	repres.c
                Update comments, add code to stripe bonds for alternate
                conformers. 

[09/09/98]    HJB	cif_ctonum.c
                New routine, derived from ciftbx by S. R. Hall
                and H. J. Bernstein.  

[09/09/98]    HJB	cif_ctonum.h
                New header for cif_ctonum.c. 

[18/08/98]    HJB	cif.h
                New header for cif.c, derived from CBFlib by P. Ellis
                and H. J. Bernstein. 
                	 
[18/08/98]    HJB	cif.c
                New routine derived from CBFlib by P. Ellis and 
                H. J. Bernstein. 
                	 
[14/08/98]    HJB	rasmol.c
                Added hooks for termio for Linux.  These changes
                are similar to, but not identical to the FreeBSD hooks.
                See the linux conditionals. -- H. J. Bernstein

Other Changes

The complete version 2 change history is in the directory ChangeLog


| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 14 May 2011.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA

rasmol-2.7.6.0/ChangeLog.txt000066400000000000000000002516021336403434200155610ustar00rootroot00000000000000 ChangeLog RasMol 2.7.5.2 * RasMol Latest Windows * RasMol 2.7.5.2 Windows Installer Installer * RasMol Latest Source * RasMol 2.7.5.2 Source Tarball RasMol Tarball * RasMol Latest Manual * RasMol 2.7.5 Manual * Donate to Support RasMol * Donate to Support RasMol * Register your RasMol * Register your RasMol Molecular Graphics Visualisation Tool 13 June 2009 (rev. 13 May 2011) Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |-------------------+----------------------+-----------------------------------| | Arne Mueller | RasMol 2.6x1 May | (c) Arne Mueller 1998 | | | 1998 | | |-------------------+----------------------+-----------------------------------| | Gary Grossman and | RasMol 2.5-ucb | (c) UC Regents/ModularCHEM | | Marco Molinaro | November 1995 | Consortium 1995, 1996 | | | RasMol 2.6-ucb | | | | November 1996 | | |-------------------+----------------------+-----------------------------------| | Philippe Valadon | RasTop 1.3 August | (c) Philippe Valadon 2000 | | | 2000 | | |-------------------+----------------------+-----------------------------------| | Herbert J. | RasMol 2.7.0 March | (c) Herbert J. Bernstein | | Bernstein | 1999 | 1998-2011 | | | RasMol 2.7.1 June | | | | 1999 | | | | RasMol 2.7.1.1 | | | | January 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2.1.1 | | | | January 2004 | | | | RasMol 2.7.3 | | | | February 2005 | | | | RasMol 2.7.3.1 Apr | | | | 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan | | | | 08 | | | | RasMol 2.7.4.2 Mar | | | | 08 | | | | RasMol 2.7.5 Jun 09 | | | | RasMol 2.7.5.1 Jul | | | | 09 | | | | RasMol 2.7.5.2 May | | | | 11 | | +------------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2009 ---------------------------------------------------------------------- IMPORTANT This version is based directly on RasMol 2.7.5.1, RasMol 2.7.4.2, RasMol 2.7.4.1, RasMol 2.7.4, RasMol 2.7.3.1, RasMol 2.7.3, RasMol 2.7.2.1.1 and on RasMol 2.7.2, on RasMol 2.7.1.1, on RasTop 1.3, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). This version of RasMol is not in the public domain, but it is given freely to the community in the hopes of advancing science. If you make changes, please make them in a responsible manner, and please offer us the opportunity to include those changes in future versions of RasMol. ---------------------------------------------------------------------- Changes from RasMol 2.7.5.1 to RasMol 2.7.5.2 include: * Faster surface rendering by use of NearTree 3.1 * Updates to GTK version from T. Ikonen * Use of CBFlib 0.9.2 * Use of CQRlib 1.1.2 * Minor bug fixes Changes to RasMol 2.7.5.1 to create RasMol 2.7.5.2: [24/04/2011] HJB command.c, command.h, molecule.c, molecule.h Add time command, remove redundant tree builds. Change flags to NearTree 3.1 interface [13/12/2009] TPI render.c PickAtoms(): Use WriteMsg() for text output DescribeAtom(), PickAtoms(): Reindent [13/12/2009] TPI gtkwin.c UpdateScrollBars(): Do not set ReDrawFlag. Fix screen update on picking labels etc. Remove unused variables, reindent. [02/09/2009] HJB maps.c Change maps to 4.5 sigma cutoff. [02/09/2009] HJB cmndline.c, command.c Correct failure to do world rotation in new mouse mode [09/08/2009] HJB cmndline.c, command.c Restore general mouse control of bond rotation lost in 2.7.4.2 to 2.7.5 transition [23/07/2009] HJB maps.c As per Marian Szebenyi correct the skip of symmetry ops in CCP4 maps by missing factor of 80. Changes from RasMol 2.7.4.2 to RasMol 2.7.5 include: * Support for SBEVSL movie commands. * Support for Lee-Richards surface approximation by contouring pseudo-Gaussian electron densities. * Selection of atoms by proximity to map contours * Coloring of maps by the colors of neighboring atoms * Signficant improvements to the GTK version by Teemu Ikonen Changes to RasMol 2.7.4.2 to create RasMol 2.7.5.1: [18/07/2009] HJB .symlinks Update .symlinks to 2.7.5 [17/07/2009] HJB cif.c command.c raswin_install.nsi Windows port changes: Update NSIS installer script Change from mktemp to tmpfile and use rewind not freopen [17/07/2009] HJB rasmol.doc rasmol.hlp rasmol.html cif.c command.c rasmol.man rasmol.tex rasmol.vms raswin.rtf Update doc for 2.7.5, and fix some spacing [17/07/2009] HJB cif.c x11win.c Correct X11 file menu for more than 5 open files Correct cif_read_file CBFlib version to use a temporary file [16/07/2009] HJB rasmol_install.sh Correct reporting of font installs for Chinese.X and Japanese.X [14/07/2009] HJB transfor.c Fix missing scaling in new translate logic [12/07/2009] HJB command.c command.h tokens.c trnasfor.c transfor.h Preliminary movie play logic. [11/07/2009] HJB command.c Switch record templates to SSSSSS as per manual Fix a bug in defer symbol linking Report undefined symbols in calls to show defer symbol [10/07/2009] HJB Imakefile_base command.c Correct Imakefile_base Add defer/execute movie interaction [09/07/2009] HJB Imakefile_base rasmol_build_options.sh Provide new script, rasmol_build_options.sh to reconstruct new Imakefile from stable Imakefile_base [09/07/2009] HJB Imakefile rasmol.c Default Imakefile to use local copies of CQRLIB, CVECTOR, XFORMSLIB and CBFLIB. Change from use of fl_init to fl_initialize for xforms-1.0.91 [08/07/2009] HJB Imakefile abstree.c applemac.c cif.stx.tab.c cmndline.c command.c command.h graphics.h gtkwin.c multiple.c outfile.c rasmac.c rasmol.c rastxt.c raswin.c render.c repres.c transfor.c transfor.h wbrotate.c wbrotate.h x11win.c Partial changes for defer/execute command. Update versions of external files used in Makefile. Cleanup of varibables names for saving dial values. [04/07/2009] HJB command.c maps.c molecule.c pixutils.c rasmol.h repres.c transfor.c Clean up errors in map color atom command and remove use of polys with differing vertex colors by breaking up the triangles into monchrome subtriangles [02/07/2009] TPI molecule.c Add #define _GNU_SOURCE to get the correct definition of basename() [29/06/2009] HJB command.c Fix to map select atom add Add esd to map show for distances to surfaces and make code for distances to reentrant surfaces more accurate [25/06/2009] HJB Imakefile command.c molecule.c molecule.h Update to use of NearTree 2.1.2 Add code to report surface fit stats in map show [18/06/2009] HJB Imakefile build_MACOSX.sh build_all.sh command.c rasmol_install.sh tokens.c tokens.h Add 'add' and 'within' parameters to map select atoms command Also allow search radius to be specified [16/06/2009] HJB Imakefile Update Imakefile for use of installed packages [14/06/2009] HJB Imakefile Set up loads of necessary external packages from sourceforge [13/06/2009] HJB Imakefile applemac.c cmndline.c cmndline.h command.c graphics.h maps.h molecule.c molecule.h mswin31.c multiple.c rasmac.c tokens.c tokens.h transfor.c transfor.h x11win.c Integrate surface and movie code with gtk code [03/06/2009] TPI rasmol.c DisplayUsage(): Revert back to fputs [27/05/2009] TPI render.c Do not assume sizeof(Pixel) == sizeof(Long) Use variables of type Pixel consistently in buffer clearing functions. Remove version of ClearBuffers() which does not require memset(). [17/07/2009] TPI graphics.h add startup representation flags [17/07/2009] HJB rasmol.doc rasmol.html rasmol.man, Update manual to 2.7.5 [12/05/2009] TPI gtkwin.c Fix vte input problems by using vte input callback instead of g_io_watch. Various file open fixes to GTK version Fix setting of initial window size. Fix file open in GTK version: Copy the file name to global var DataFileName before calling FetchFile. Add file type filtering to GTK filechooser. Whitespace fixes. [12/05/2009] TPI rasmol.c Fix text output with VTE in GTK interface. [12/05/2009] TPI command.c command.h rasmol.c Refactor file opening code. Add support for opening more than one file from the command line. Simplify file opening code, remove globs and allow to open files with spaces and other 'special' characters. Fix reading files from stdin with '-' arg. [07/02/2009] HJB command.c command.h rasmac.c rasmol.c rastxt.c raswin.c tokens.c tokens.h transfor.c transfor.h Updates to enable the record mode to files. Use with caution, there are some problems with picking up ReDrawFlag on changes in appearance. Mouse motion helps to get past the glitch. [06/02/2009] HJB command.c command.h graphics.h gtkwinc. maps.c rasmac.c rasmol.c rastxt.c raswin.c tokens.c tokens.h transfor.c transfor.h First pass at SBEVSL movie-making commands [16/11/2008] HJB command.c maps.c Update to Lee-Richards approximation for probe of given probe radius with new logic for map spread 0; map scale off; so that set radius ; map resolution .67; map spread 0; map scale off; map generate surface produces a good surface approximation [20/05/2009] TPI molecule.c ReviseTitle(): If no identcode, use filename in the title [20/05/2009] TPI gtkwin.c multiple.c Update GTK molecule list when a molecule is picked gtkwin.c: set_gtk_open_file(); new function. UpdateGtkMoleculeList(); free allocated lists, reindent multiple.c: SelectMolecule(); call set_gtk_open_file() [20/05/2009] TPI gtkwin.c rasmol.c Fix recent files support in GTK version build_gtkmenu(): Set recent user sort type to most recently used. Display 30 recent files. Reindent. [20/05/2009] TPI printing-resolution.glade sizechooser.glade Remove useless response_id properties from glade files [18/05/2009] TPI gtkwin.c rasmol.c Really fix VTE output in GTK version. Stop using PTYs for terminal io with VTE. Don't touch the controlling terminal during init and reset. Make Delete key work and ignore unhandled terminal escape sequences. Use custom versions of RasMolExit and RasMolFatalExit in GTK version. Add some keyboard shortcuts to the GTK GUI. [18/05/2009] TPI gtkwin.c Change image export shortcut to C-X [14/05/2009] TPI rasmol_48x48.xpm Imakefile gtkwin.c Add an xpm icon for Rasmol. Set window icon in the GTK version. [13/05/2009] TPI command.c revert the filename globbing and extension handling code [15/02/2009] HJB rasmac.c rasmol.c raswin.c Clean up handling of ReDrawFlag for appearance changes [31/10/2008] HJB command.c maps.c First pass a Lee-Richards surface approximation for map generate with map resolution 1; map cale off; map level .5; map generate mesh Changes from RasMol 2.7.4.1 to RasMol 2.7.4.2 include: * Alignment of command line sizing and positioning options for Windows and X-Windows version. The command line options -height nnnn, -width nnnn, -xpos nnnn and -ypos nnnn may be used to set the size and position of the initial window. * Change of the encoding for Japanese messages and menus from SJIS to EUC-JP, and corrections to the fontset handling for Chinese and Japanese. Thanks to Mamoru Yamanishi for contributing the improved fontset logic. * Updates to the rasmol_install.sh and rasmol_run.sh scripts to support Chinese and Japanese using cxterm. * Optional use of GTK. Thanks to Teemu Ikonen for the new GTK code. Changes to RasMol 2.7.4 to create RasMol 2.7.4.1: [18/03/2008] HJB graphics.h mswin31.c rasmol.c rastxt.c raswin.c x11win.c Add global InitWidth, InitHeight, InitXPos, InitYPos to support common implementation of command line options -height nnnn -width nnnn -xpos nnnn -ypos nnnn to control initial window size and position [18/03/2008] HJB x11win.c Redo Japanese and Chinese fontset logic as per suggestion by Mamoru Yamanishi [18/03/2008] HJB Imakefile Allow use of old X locale. [18/03/2008] HJB langsel_unix.c Switch Japanese for unix from SJIS to EUC-JP, introducing langsel_unix.c [21/02/2008] TPI actionmenu.gtk egg-macros.h eggfileformatchooser.c eggfileformatchosser.h graphics.h gtkwin.c Imakefile multiple.c printing-resolution.glade rasmol.c sizechooser.glade transfor.c wbrotate.c Addition of GTK interface by T. Ikonen, including new routines actionmenu.gtk egg-macros.h eggfileformatchooser.c eggfileformatchosser.h gtkwin.c printing-resolution.glade sizechooser.glade Changes from RasMol 2.7.3 to RasMol 2.7.4.1 include: * Support for maps. * Message and menu translations for Russian, Bulgarian, Japanese and Chinese. Our thanks to G. Pozhvanov, G. Todorov, Nan Jia, Mamoru Yamanishi and Katajima Hajime. * Fix torsion angle calculation as per bug report and patch by Swati Jain. * Corrections by Ladislav Michnovic to port to more platforms. * Code to read remediated PDB entries as suggested by Huanwang Yang * Updated icons. * Extended export menus. Changes to RasMol 2.7.4 to create RasMol 2.7.4.1: [19/01/2008] HJB Release 2.7.4.1 created [18/01/2008] HJB command.c, maps.c, maps.h, molecule.c mswin31.c outfile.c outfile.h pixutils.c pixutils.h rasmac.c, repres.c Add LoadCCP4MapFile. Extend range of stereo angle to 60 degrees. Add GM notoggle command. Add code to avoid trying to reuse a zapped map. Increase default map resolution to 1 Angstrom. Change mapdata to void * and use memmove to allow multiple data types, add fields for number of grid divisions, map type, element size and element type. Add code to load and save maps in CBFlib format. Fix stereo. [16/01/2008] HJB vector.c wbrotate.c Fix multiple definitions of PI. [14/01/2008] LM infile.c Add include of string.h as per Ladislav Michnovic. [14/12/2008] HJB graphics.h Add buffers for slab and depth pixel-by-pixel cutoff values. [10/12/2007] GM langsel.c langsel.h languages/README.txt languages/genlanselall languages/langsel*.utf.c, tokens.c tokens.c Corrected japanese langsel encoding. It is now Shift_JIS.Added messages for NoToggle and ColourMode commands. Updated langsel README.txt. Add NoToggle and ColourMode commands [06/12/2008] GM command.h Add NoToggle and ColourMode variables. [25/11/2007] HJB cif_fract.c Rewrite calculation of matrix inverse. Changes to RasMol 2.7.3.1 to create RasMol 2.7.4: [19/11/2007] HJB Release 2.7.4 created [19/11/2007] HJB abstree.c abstree.h Break out element identification from GetElemNumber into GetElemDescrNumber. Fix torsion angle calculation as per bug report and patch by Swati Jain. [19/11/2007] HJB applemac.c Add code to make languages sticky. Add register and donate menu items, make languages sticky and launch browsers. [19/11/2007] HJB cif_fract.c Correct calculation of matrix transforming orthogonal to fractional coordinates and rewrite matrix transforming fractional to orthogonal. [19/11/2007] HJB command.c command.h Add code for map commands. Make CommandError accessible from other routines. Add Raster3D write/save option. Allow proberadius of 6 Angstroms. Add Bulgarian, Chinese, Japanese and Russian commands. Allow spacefill up to 12 Angstroms. Allow mirror and rotate suboptions on write/save. [19/11/2007] HJB font.h, graphics.h Allow access to font parameters and support info [19/11/2007] HJB Imakefile Add use of CBFlib [19/11/2007] HJB infile.c Make sensitive to PDB version to allow for handling of remediated files, based on changes suggested by Huanwang Yang of the RCSB PDB in April 2007. [19/11/2007] GT langsel.c languages/ langsel.c restructured to be generated from separate language files in the directory languages/ [19/11/2007] HJB molecule.c molecule.h Add atom type processing and DA, DC, DG, DT, DI for remediated PDB DNAs, based on changes suggested by Huanwang Yang of the RCSB PDB in April 2007. [19/11/2007] HJB multiple.c multiple.h Manage map data for multiple molecules. Increase the number of molecules from 5 to 15. Increase the number of characters in the name to 33 characters. [03/12/2006] HJB outfile.c Clean up compilation warnings in outfile.c [19/11/2007] HJB outfile.c outfile.h Add Raster3D support based on code by V. Stanev. Partial Vector PS map support. [19/11/2007] HJB pixutils.h Fix stereo of ribbons and map surfaces. Protect against duplicate definition of Knot struct. Make ClipPolygon accessible. [19/11/2007] HJB rasmac.c rasmac.h Increase terminal window to 132 characters. Add About dialog. Clean up maps on exit. Add support for Russian, Bulgarian, Chinese and Japonese. Add register and donate browser calls. Add G4 CPU type. Extend export file types. [19/11/2007] HJB RasMac.r Update icons to new style. Extend Export menu to BMP..., GIF..., IRIS RGB..., PPM..., Sun Raster, PostScript, PICT..., Vector PS ..., Molscript ..., Kinemage ..., POVRay 3 ..., VRML ..., Ramachandran ..., Raster3D ..., RasMol Script .... Extend Apple menu to About RasMol..., RasMol Help ..., Register ..., Donate .... [19/11/2007] HJB rasmol.c Update to release 2.7.4 with map support. [19/11/2007] HJB script.c script.h Add code to write out scripts for maps. [19/11/2007] HJB string_case.c string_case.h Fix case sensistive of last character comparison of strcasecmp and strncasecmp. Add str255casecmp, strcasestr. [19/11/2007] HJB tokens.c tokens.h Add tokens for Average (MeanTok), Bulgarian (BulgarianTok), Chinese (ChineseTok), Contour (ContourTok = LevelTok), Generate (GenerateTok), Japanese (JapaneseTok), Level (LevelTok = ContourTok), Map (MapTok), Mask (MaskTok), Mesh (WireframeTok), Mirror (MirrorTok), New (NewTok), Next (NextTok), R3D or Raster3D (Raster3DTok), Resolution (ResolutionTok), Spacing (SpacingTok), Spread (SpreadTok), Width (SpreadTok), [19/11/2007] HJB transfor.c transfor.h Add map point colouring routines, ColourPointAttrib and ColourPointPotential. [19/11/2007] HJB x11win.c Extend Export menu to BMP ..., GIF ..., IRIS RGB ..., PPM ..., Sun Raster, PostScript, PICT ..., Vector PS ..., Molscript ..., Kinemage ..., POVRay 3 ..., VRML ..., Ramachandran ..., Raster3D ..., RasMol Script .... Enable and extend Help menu to About RasMol..., User Manual..., Register..., Donate.... Set locale for each langauge and use fontsets. Use table of languages versus fonts in langsel. Add About splash screen and revise popup logic to handle it. Change text metrics to allow for Chineses and Japanese. Try to make lack of access to shared memory non-fatal. [03/10/2007] PK molecule.c "RasMol - " string added to the title of the window. [03/10/2007] PK multiple.c Window title is updated when different molecule is selected. [02/02/2007] HJB rasmol.c Remove // comments for AIX build. Fix signed length conflict [01/03/2007] GT rasmol.c Chinese version. [23/12/2006] HJB x11win.c Detect remote X server that does not share memory [29/12/2006] HJB rasmol.c x11win.c Update x11win.c and rasmol.c to add links to list of browsers and to kill About dialog when the menu bar is selected [29/12/2006] HJB rasmol_install.sh Update rasmol_install.sh to allow recompilation of fonts on install to handle openwin and other old systems that can't handle byte-swapped bdf files, and add enviroment variable RASMOL_NOSPAWN to suppress spawn in intermediate xterm from rasmol_run.sh. -- HJB [23/12/2006] HJB rasmol_install.sh, rasmol_run.sh scripts Add new rasmol_install.sh and rasmol_run.sh scripts [29/11/2006] HJB raswin.idm Fix missing raswin.idm in src. [29/11/2006] HJB rasmol.c Add missing include of sys/stat.h in rasmol.c [10/12/2006] HJB x11win.c Additional updates for linux build with Russian, cleaning up X11 font selection for CP1251 and recovering when fonts are missing. -- HJB [03/12/2006] HJB x11win.c Mods for about screen under Linux -- HJB [28/11/2006] HJB x11win.c Changes for Russian and About dialog in unix [20/10/2006] HJB wbrotate.c Localize " not found!" message in RemoveBond and CreateBondAxis [16/09/2006] HJB x11win.c rasmol.c Start of RasMol Russian Translation Project based on translations by Gregory A. Pozhvanov of Saint Petersburg State University. [11/02/2006] HJB script.c script.h Add mirror and rotate options for VRML. Changes from RasMol 2.7.2.1.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.3.1 include: * Adjustment to the mouse handling for a better, more natural feel. Our thanks to C. Chigbo for the suggestion. * Correction to cif.c for blanks after an initial quote mark. * Correction to mswin31.c to restore lost initializations of ZRange and DialValue[8..9]. * Modifications by Mamoru Yamanishi to Imakefile and rasmol.c to use xforms for GUI file open. This patch needs the opens source xforms 1.0.90 library by Steve Lamont. * Correction to molecule.c to correct input of xyz files. Thanks to Stuart Prescott. * Revision to CPK colors by C. Chigbo. The new colors are called CPKNEW. The current CPK colors remain available as CPK. * Correction to negative torsion angle monitors and to imprecise distance and angle monitors by C. Chigbo. This patch corrects the display of negative torsion angles caused by use of the unsigned short type, and correctys imprecise distance and angle displays. This extends the original patch which was just for torsion angles (torsion.patch). A side effect of this change is to limit the available range for distance monitors to approximately 327 AAngstroms. * Initial code for display of solid Lee-Richards molecular surfaces. This patch adds the basic code for display of Lee-Richards surfaces with a new Molecular Surface menu item, and surface molecule and surface solvent commands. * Corrections of ribbons 0, etc. commands by R. Chachra. With this patch, the wireframe 0, ribbon 0, cartoon 0, backbone 0, strands 0 and trace 0 commands work the same as these command with off instead of 0. Changes to RasMol 2.7.3 to create RasMol 2.7.3.1: [21/04/2006] HJB rasmol.h RasMac.r raswin.rc Update version to 2.7.3.1 [21/04/2006] CC abstree.c render.c repres.c repres.h Fix by Clarice Chigbo to improve accuracy of distance calculations by changing from Long to double. Report model number. Use Long instead of short for monitors. [15/12/2005] HJB x11win.c Fix mouse runaway by removing conflict of HeldStep and HeldButton variable name use. [16/07/2005] HJB abstree.c infile.c render.c Correct sign errors in use of ztrl Changes to RasMol 2.7.2.1.1 to create RasMol 2.7.3: [06/02/2005] HJB Release 2.7.3 created [21/01/2005] HJB molecule.c Correct XYZ input by capping atom types. Thanks to Stuart Prescott. [16/01/2005] HJB applemac.c, cmndline.c, command.c, command.h, infile.c, langsel.c, langsel.h, langsel_mac.c, molecule.c, molecule.h, mswin31.c, multiple.c, pixutils.c, pixutils.h, rasmac.c, rasmol.c, rastxt.c, raswin.c, render.c, render.h, repres.c, repres.h, tokens.c, tokens.h, transfor.h, x11win.c Base level of changes for Lee-Richards molecular surfaces. [12/01/2005] Clarice Chigbo repres.c, render.c, repres.h Correction to negative torsion angle monitors and to imprecise distance and angle monitors; limits the available range for distance monitors to approximately 327 Angstroms. [17/01/2005] Clarice Chigbo script.c Output CPKNEW in scripts [04/01/2005] Ricky Chachra command.c Fix to wireframe 0, ribbon 0, cartoon 0, backbone 0, strands 0 and trace 0 commands to work the same as these command with off instead of 0 [30/10/2004] Mamoru Yamanishi Imakefile, rasmol.c Used xforms to provide GUI for file open under X-windows [21/10/2004] Clarice Chigbo tokens.c, tokens.h Define CPKNEW token [20/10/2004] Clarice Chigbo transfor.c, transfor.h New CPK color table [26/04/2004] HJB cif.c correction to handling of blank immediately following initial quote mark. [26/04/2004] HJB vector.c correction to SubtractAtoms for bond rotation. Changes from RasMol 2.7.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.2.1.1 include: * Post release patches to command.c were included to fix the handling of load inline in the UCB multiple molecule environment. In addition conditional code controlled by STRICT was disabled to restore operation of load inline under windows. Thanks to Jan Reichert for pointing out these problems. Thanks to E. Martz for pointing out an error in the Spanish translation credits which has been corrected. Thanks to a report by Julien Hering, the omission of a prior fix to the MS Windows version was found and corrected on 7 May 2004. * Adaption of the multilingual mods from RasMol 2.7.1.1 into Rasmol 2.7.2.1. * Rewrite of the mouse handling and rotation logic to correct the problems in 2.7.2 and make the feel of 2.7.2.1 closer to that of RasMol 2.7.1. * Addition of French menus and messages * Addition of Italian menus and messages * Adoption of picking for selection of atoms, groups or chains from RasTop 1.3. * Adoption of backclipping from RasTop 1.3 * Adoption of shadepower command for glassy surfaces from RasTop 1.3 * Change of the menu stereo option to rotate cross-wall-none * Allow longer atom names (12 characters) in CIFs. * Incorporation of some of the code from the UCB RasMol variants. Out thanks to Eileen Lewis and Marco Molinaro for their cooperation in contributing the UCB Enhanced RasMol code for incorporation into the RasMol 2.7 series. * Code to represent bonds in and to alternate conformers with a narrowed portion in the middle of each bond. * An attempt to fix some of the chirality reversals in some of the output modes. * Fixes for some of the problems reported since the last release. Post-release changes to RasMol 2.7.2.1.1: [07/05/04] HJB mswin31.c restored lost fix for intialization of ZRange and DialValue[8..9] and rebuilt raswin.exe. Thanks to Julien Hering. [14/02/04] HJB pixutils.c remove static from declaration of ClipVector. [14/02/14] HJB cif_stx.c remove trailing characters from #endif. [03/02/04] HJB Makefile.in Change transfer to transfor in 2 dependencies. Thanks to R. Harlow. Changes to RasMol 2.7.2.1 to create RasMol 2.7.2.1.1: [26/01/04] HJB abstree.c Fix warning on sprintf calls with unused args, match long variables with %ld format descriptors. [26/01/04] HJB cif.c Add brackets to avoid compiler warnings on dangling elses. Fix cif_lex to parse 'O''' correctly. Change from WORD to CIFWORD to avoid conflict with windows.h. [26/01/04] HJB cif.h Change from WORD to CIFWORD to avoid conflict with windows.h. Add prototype for cif_free_handle. [26/01/04] HJB cif.stx.tab.c Change from WORD to CIFWORD to avoid conflict with windows.h. [26/01/04] HJB cif_ctonum.c Remove unused variable dndec [26/01/04] HJB cif_fract.c Remove unused variable kk [26/01/04] HJB cif_stx.c Change from WORD to CIFWORD to avoid conflict with windows.h. Add include of rasmol.h. [26/01/04] HJB command.c Initialize variables to avoid compiler warnings. Use %ld format for long variables. Fix RotMode == RotBond which should have been an assignment. Add parens on logical expressions. [26/01/04] HJB command.h Add prototypes for ResumePauseCommand, InterruptPauseCommand. [26/01/04] HJB graphics.h Add include of windows.h [26/01/04] HJB infile.c Removed unused ReadValue2. Add brackets to avoid compiler warnings on dangling elses. Initialize variables to avoid compiler warnings. [26/01/04] HJB langsel.c langsel_mac.c Add include of string.h [26/01/04] HJB molecule.c Add include of graphics.h. Change to %ld format for longs. Remove unused variables. Add brackets to avoid compiler warnings on dangling elses. [26/01/04] HJB molecule.h Add prototype of TestDisulphideBridge. [26/01/04] HJB multiple.c Fix reversed comment terminator. Add include of string.h. Add brackets to initializer to match structure. [26/01/04] HJB multiple.h Add prototype of ReRadius. [26/01/04] HJB outfile.c Initialize variables to avoid compiler warnings. Change to %ld for long. [26/01/04] HJB pixutils.c Initialize variables to avoid compiler warnings. Removed unused variables. [26/01/04] HJB pixutils.h Add prototypes of DrawTwinLine, ClipLine, ClipTwinLine, ClipDashLine, DrawTwinVector, ClipVector, ClipTwinVector, ClipDashVector. [26/01/04] HJB rasmol.c Add parens to avoid compiler warning. [26/01/04] HJB rasmol.h Set version and date. Add include of stdlib.h for malloc. [26/01/04] HJB render.c Change the handling of very long longs to avoid a compiler warning. Use %ld format for longs. [26/01/04] HJB repres.c Remove unused variables. Use %ld format for longs. Initialize variables to avoid compiler warnings. [26/01/04] HJB repres.h Add prototype of LoadDotsFile. [26/01/04] HJB script.c Add include of string.h. Use %ld format for longs. Initialize variables to avoid compiler warnings. Remove unused variables. Fix sign of trailing bits on VRML z coordinates. [26/01/04] HJB script.h Add prototype of WritePOVRay3File. [26/01/04] HJB tokens.h Add parens in definition of IsImageToken. [26/01/04] HJB transfor.c Add parens for logical expression. Remove unused variables. Initialize variables to avoid compiler warnings. [26/01/04] HJB transfor.h Add prototype of DefineShade, RMat2RV, RV2RMat. [26/01/04] HJB wbrotate.c Add include of cmndline.h. Remove unused variables. Initialize variables to avoid compiler warnings. Use %ld format for longs. Add value for a returns that need them. [26/01/04] HJB x11win.c Initialize variables to avoid compiler warnings. Add brackets to avoid compiler warnings on dangling elses. [14/04/02] HJB Imakefile Update to allow scripts to make multiple pixel depths by setting PIXELDEPTH to 8, 16 or 32 externally. Add default flags for various HP architectures. [13/04/02] HJB cif.c Reduce warnings by casting uses of size_t. [13/04/02] HJB cif_ctonum.c Reduce warnings by casting to int for pointers indptr-test. [13/04/02] HJB command.c Reduce warnings by explicit use of long (rather than Long) for fpos, and casting to size_t for comparisons, etc. [13/04/02] HJB infile.c In ProcessPDBBond, match types of srcatm and dstatom by changing from int to Long, casting to size_t for comparisons, etc. [13/04/02] HJB molecule.c Change MemSize from int to size_t. [13/04/02] HJB rasmol.c Change AdviseLen from int to size_t, change socket to xsocket, change __hpux to HPUX_LEGACY [13/04/02] HJB rasmol.h Add HPUX_LEGACY for old style hpux select. [13/04/02] HJB render.c Make test of sizeof(Long) > 4 conditional on not defining _LONGLONG. Make some changes from Long to long, etc. [13/04/02] HJB x11win.c Cast some pointer diffs to int, change some Long to long, etc. [29/06/01] HJB command.c Correct logic for inline load of a new molecule from data file treated as a script. [21/04/01] HJB all Fix credit for initial Spanish translation. Thanks to E. Martz. [19/04/01] HJB command.c Post release fix to handling of load inline in windows version due to problem with STRICT logic. Thanks to Jan Reichert for pointing out the problem. [18/04/01] HJB command.c Post release fix to handling of load inline in UCB multiple molecule environment. Thanks to Jan Reichert for pointing out the problem. Changes from RasMol 2.7.1.1 and 2.7.2 to create RasMol 2.7.2.1: [14/04/01] HJB script.c Correct error in writing scripts with partial use of spacefill. Thanks to Steven Vik for reporting the problem. [14/04/01] HJB rasmol.doc, itasmol2721.hlp, esrasmol.html Updated manuals for 2.7.2.1. [02/04/01] HJB abstree.c, abstree.h Increase space for atom names from 4 to 12 characters. [02/04/01] HJB applemac.c Add symbolic ZRange, add 2 dials. See [12/01/01] changes for langsel. [02/04/01] HJB cmndline.c, cmndline.h Reworked all exits on mouse motion processing to leave values in DialValues or WRot..., etc depending on RotMode. Made HeldButton a global for future reference. [02/04/01] HJB command.c, rasmol.c, rasmac.c, raswin.c Change stereo command to cycle cross-wall-none. [02/04/01] HJB command.c, script.c, transfor.c Rework output of rotation information. [02/04/01] HJB infile.c Increase limit on atom names for CIF from 4 to 12 characters. [02/04/01] HJB langsel.c langsel_mac.c Add French (thanks to Jean-Pierre Demailly ) and Italian (Giuseppe Martini and Giovanni Paolella with contributions by: A. Davassi, M. Masullo, C. Liotto, G. Paolella, G. Martini. Adapt to 2.7.2 menu structure. [02/04/01] HJB mswin31.c Removed "Printing Completed" message. [02/04/01] HJB multiple.c Save DotPtr to fix misplaced dots in multiple molecules. Save LastTX, LastTY, LastTZ, LocalRadius, ShiftS, XlateCen. Make "Insufficient memory" message be language dependent MsgStrs[StrMalloc] [02/04/01] HJB outfile.c, pixutils.c, repres.c Rework backclipping separating ZOffset from new DepthValue, define BitBack [02/04/01] HJB tokens.c Added the following tokens relative to 2.7.2, includes tokens added for 2.7.1.1: ASSE AxesTok ASSI AxesTok CADENA ChainTok CADENAS ChainTok CATENA ChainTok CATENE ChainTok COPY CopyTok DEPTH DepthTok DIBUJO CartoonTok DIBUJOS CartoonTok E AndTok EJE AxesTok EJES AxesTok ELANCE BondTok ELANCES BondTok ELICHE HelixTok ENGLISH EnglishTok ELICHE HelixTok ESQUELETO BackboneTok ETIQUETA LabelTok ETIQUETAS LabelTok ETICHETTA LabelTok ETICHETTE LabelTok FILODIFERRO WireframeTok FILDIFERRO WireframeTok FILI StrandsTok FRENCH FrenchTok GIRO TurnTok GIROS TurnTok GRUPO GroupTok GRUPPO GroupTok HEBRAS StrandsTok IMAGE ImageTok ITALIAN ItalianTok MOSTRAR DisplayTok NASTRO RibbonTok NASTRI RibbonTok PASTE PasteTok POSITION PositionTok RIEMPIMENTO SpacefillTok SALIR ExitTok SCHELETRO BackboneTok SELECTION SelectionTok SHADEPOWER ShadePowerTok SPANISH SpanishTok TODO AllTok TUTTO AllTok VIEW ViewTok VIGNETTA CartoonTok VISUALIZZA DisplayTok [02/04/01] HJB transfor.c Rework interaction of mouse, local rotation and world rotation to make horizontal mouse motion of individual molecule rotate horizontally even when outer world rotation creates a tilt. Restores incremental mouse motion effects similar to what was in effect for 2.7.1, but with world rotations. Reworked RasTop centering to restore 2.7.2 behavior -- defaults to center the new rotation on the screen. [02/04/01] HJB several Make dial indices symbolic. [02/04/01] HJB wbrotate.c, wbrotate.h Rework interaction of mouse and world rotation to make horizontal mouse motion of individual molecule rotate horizontally even when outer world rotation creates a tilt. Changes adopted from RasTop 1.3 in creating RasMol 2.7.2.1: Note: These mods do not reflect the complete source of RasTop 1.3. [31/01/00] PV command.c Added code for selecting atom areas with mouse: changed PickAtom() function name in PickAtoms(); changed PicAtome identifier in PickAtom; added function SelectArea() and DisplayArea(); added code for command "select view" [30/01/00] PV command.c Added command "select view" and corresponding code, which allows to select a part of a molecule based on screen display. [16/01/00] PV cmndline.c In PerformMouseFunc() corrected MM_CLIP to access clipping with the mouse, added MM_DEPT to access backclipping (depth) with the mouse. [16/01/00] PV transfor.h, transfor.c, token.h, token.c, script.c Added ShadePower in DefineColourMap(), which brings some interesting shade variations. Added ShadePowerTok and command "set shade x" with x between -20 to 20. [03/01/00] PV transfor.c Fixed bug (and modified) function Power() to handle Specpower [12/14/99] PV Added variables ShiftS and UseAutoDepthCue that adjust DepthCue with slabbing. [14/12/99] PV transform.c Added function CentreTransform() to either move the origin in the molecule or move the molecule to the origin (origin = True ). Added variables Cenx,y,z, which mesure distance centre-origin. [29/09/99] PV molecule.c Fixed bug in FindCisBonds() (no zeroing of last group cisbondflag); Added ability to convert triple bond to single (CreateBondOrder()) [24/09/99] PV cmndline.c Correlated mouse binding to global variable MouseMode. Removed EnableMenus(state==1) in ResetCommandLine(). Fixed mouse binding with INVERT on y values. Fixed bug on capture status on mouse-up. Added MM_PREV to mouse binding for deselection. Fixed INVERT on y value for mouseup. [21/09/99] PV command.c, render.h, render.c, transfor.h, transfor.c Added four new picking modes: select an atom: PickAtom; select a group: PickGroup; select a chain: PickChain; modify bonding/add multiple bonds: PickBond. Allowed picking parameter shift = -1 when Ctrl key is down to deselect an atom (a group, a chain) from the current selection. [Note by HJB 02/04/01 -- The UCB and 2.7.2 bond picking was used in 2.7.2.1 instead of the RasTop version] [22/09/99] PV abstree.h, abstree.c First step for saving atomsets & identifiers in RasMol scripts (SetSize to 100 and SymEntry and SymbolTable in header). [21/09/99] PV cif.h Fixed missing declaration of cif_parse in cif.h [21/09/99] PV cmndline.c In ProcessCharacter()) added ESC (0x1b) character to interrupt script pausing. [21/09/99] PV command.c Changed output for one-letter-code sequence in series of 50 characters with a space each subgroup of 10. [21/09/99] PV infile.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - explicited all conversions long to short in infile.c /*casting*/ [21/09/99] PV pixutils.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - fixed casting in drawstar() and clipstar() in pixutils.c Set ARCSIZE to 32768 under MSWIN, allowing drawing cylinders with radii up to 250 RasMol Units. Current implementation gives a maximum of 75 RU at maximum zooming. Mac implementation should be verified. [14/07/99] PV abstree.c transfor.c (Adapted from RasTop 1.3) Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()). [14/07/99] PV abstree.c, transfor.c Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()); gain up to 15 seconds of computer time on very large molecules. [10/07/99] PV cif.c Fixed memory allocation bug in cif_make_handle Changes from RasMol 2.7.1 to create RasMol 2.7.2: [28/08/00] HJB all Updates to comments, resources, etc for preliminary testing release. [21/08/00] HJB abstree.c, abstree.h Change type Atom to RAtom to avoid conflicts with X. Offset all uses of xorg, yorg, zorg databse entried with fxorg, fyorg, fzorg database entries for UCB bond rotation. Change char* strings to unsigned char* strings to allow for extra UCB Angstrom and degree symbols. [21/08/00] HJB applemac.c Change from use of toolbar settings to use of RotMode. Add new "Settings" menu. [21/08/00] HJB cmndline.c Adapt GSG code from UCB mods for mouse moves, to make the moves control bond rotation, molecule rotation, or world rotation, but change from use of toolbar settings to use of RotMode [21/08/00] HJB command.c Add new error message (ErrNoBond) for "Bond for rotation not picked". Add new parameter for alternate conformer bond waist radius. Adapt to fxorg, etc. offsets. Adapt GSG UCB pick bond tool bar button to a command line command. Add show centre, show rotation, show translation and show zoom commands. Add bond, unbond commands. Add rotate bond, rotate molecule, rotate all command. [21/08/00] HJB command.h Add space after "__huge" [21/08/00] HJB font.h Adapt GSG UCB mods characters for Angstrom and degree to be additional symbols, not repalcements. [21/08/00] HJB graphics.h Add new redraw flag, "RFRotBond" to signal that a bond rotation is involved, and add it to RFRotate, RFApply and RFInitial. Add ZRange. Move main X window definitions into this header to facilitate toolbar development. [21/08/00] HJB infile.c, infile.h Change all Atom types to RAtom. Add xorg, etc. offsets on all coordinate calauclations. Move GroupPool definition to header. [21/08/00] HJB molecule.h and all referring files Change type Atom to RAtom to avoid conflicts with X. Add fxorg, fyorg, fzorg database entries for UCB bond rotation offsets. [21/08/00] HJB multiple.c Remove all use of the toolbar, converting to menu. Detect last element of file name string. Update VarList for current variables. Change to ANSI C prototypes. Move revised DrawMoleculeList from GSG's UCB toolbar.c into multiple.c, but drop list only into MolName[]. [21/08/00] HJB wbrotate.c, wbrotate.h Remove all use of the toolbar, converting to menu. Change to ANSI C prototypes. Revise bond and world rotation logic to use full rotation, nor increment, for improved accuracy. Change Bond rotation logic to preserve nesting of bonds without changing the original coordinates. Add database of selected bonds and logic to add bonds on the fly and remove them. [21/08/00] HJB vector.c, vector.h Change to ANSI C prototypes. Replace Vector and Matrix with their array definitions for clarity. [27/02/00] HJB transfor.c, transfor.h Add alternate conformer bond radius to EnableWireFrame [23/02/00] HJB infile.c Fix *- for - typo in XYZ and MOL2 input of coordinates [23/02/00] HJB molecule.c Fix D2O to DOD mapping. Thanks to Brian W. Beck. [23/02/00] HJB pixutils.c New code for alternate conformer bonds. [23/02/00] HJN raswin.c Update WinMail entry to WINAPI [29/01/00] HJB molecule.c Comment out chain by chain reset of bonding to allow for het groups after TER at expense of slower bonding. [29/01/00] HJB mswin31.c Update printer logic for modern windows specs. [29/01/00] HJB rasmac.c Fix reference of monaco font. [15/07/99] HJB (for AR) raswin.c Add check for \r. Thanks for Andrew Raine. [15/07/99] RS raswin.c Add .ML2 and .SY2 extensions for Sybyl and MOL2. Changes adapted from UCB rasmol in creating RasMol 2.7.2: Note: These mods do not reflect the complete source of UCB RasMol. In particular toolbar.h and toolbar.c have not been used in this pass, and the full source of UCB RasMol has not yet been recovered. [30/11/95] GSG rasmac.c Hide command window. Add help screen menu logic. Add hooks to load multiple molecules. Add toolbar menu to Windows menu. Make mouse moves control bond rotation, molecule rotation or world rotation depending on tool bar button choices. Same for scroll bars. [29/11/95] GSG applemac.c Change default background for printing to white. Hook scroll bar H values to bond angle (BRotValue), molecule rotation angle (DialValue[1]) or world rotation angle (WRotValue[1]) depending on toolbar settings. Hook scroll bar V values to molecule rotation angle (DialValue[0]) or world rotation angle (WRotValue[0]) depending on tool bar settings. Allow file open when less than MAX_MOLECULES molecules. [21/08/00] GSG font.h Add characters for Angstrom and degree as replacements for vertical bar and tilde. [16/11/95] GSG render.c, render.h Add PickBond. Add hooks to draw multiple molecules. Automatically switch to the molecule of any picked atom. Add monitor for picked distance, angle or torsion angle. [14/11/95] GSG transfor.c Add hooks for bond rotation and global rotation. [14/11/95] GSG vector.c, vector.h, wbrotate.c, wbrotate.h New routines introduced with UCB mods to allow for bond rotations and global rotation. [14/11/95] GSG infile.c Add fxorg, fyorg, fxorg for MDL molecule input only. [14/11/95] GSG molecule.c, molecule.h Add fxorg, fyorg, fxorg and list of bonds to atom database for world and bond rotation. [11/11/95] GSG multiple.c, multiple.h New routine introduced with UCB mods to allow for multiple molecules. [10/11/95] GSG tokens.c,tokens.h Add MoleculeTok. [10/11/95] GSG repres.h Add flag for units to Monitors. [09/11/95] GSG command.c, command.h Add hooks for multiple molecules. Log background status to allow default white print background. Add molecule command. [09/11/95] GSG rasmol.c Add initialisation for multiple molecules. Changes from RasMol 2.7.1 to create RasMol 2.7.1.1: [21/01/01] FGR, HJB langsel.c, langsel_mac.c, mswin.c, applemac.c Installed translations for Edit menu on mac and PC provided by Fernando Gabriel Ranea. [17/01/01] FGR, HJB langsel.c, langsel_mac.c Corrections to translations by Fernando Gabriel Ranea, installed by HJB with revisions to menu bar accelerators. [12/01/01] HJB applemac.c Added include of langsel.h. Added routine ReWriteStr255 to rewrite menu bar items in place and tostr255 to convert other menu items strings to Pascal form for use in SetmenuItemText. Set up ReDrawWindow to refresh all menu strings and then redraw the menu bar. Note that the rewrite of the main menu bar is _very_ risky and may not survive system changes. [12/01/01] HJB command.c Added include of langsel.h. Remove redundant ErrorMsg array and Err... definitions. Change messages to reference MsgStrs. Add English and Spanish as commands calling SwitchLang. [12/01/01] HJB infile.c Fix coordinate typo in load of XYZ and Mol2 molecules. [12/01/01] HJB langsel.c, langsel_mac.c, langsel.h New routines to carry multi-lingual translations. Many thanks to Fernando Gabriel Ranea for the bulk of the Spanish translations, and for creating the initial Spanish version of RasMol 2.7.1. Note that langsel.c uses the ANSI character set, while lansel_mac.c uses the Macintosh character set. [12/01/01] HJB molecule.c Added include of langsel.h. Changed messages to reference MsgStrs. Refixed D2O misparse, which had been previously fixed. Mod had been lost. [12/01/01] HJB mswin31.c Added include of raswin.idm and langsel.h. Included partial update to printer logic. Added ReDrawWindow as rewrite of menus with ModifyMenu and RemoveMenu/AppendMenu calls. [12/01/01] HJB rasmac.c Added include of langsel.h. Added SwitchLang(English) calls for initialization to main routine. [12/01/01] HJB rasmol.c Add fix for broken math routines by referencing atan2. [12/01/01] HJB rasmol.h Added include of langsel.h. Added SwitchLang(English) calls for initialization to main routine. [12/01/01] HJB raswin.c Added include of langsel.h. Changed font of command window to ANSI character set. Changed most messages to reference MsgStrs. Add SwitchLang(English) calls for initialization to WinMain. [12/01/01] HJB x11win.c Restructured MenuItem and BarItem to make .text, .pos and .len indirect, so that they can be fetched from MsgStrs, MsgAuxl and MsgLens. The .pos field is used to specify the character offset of the acceleration key. The main menu bar may now have non-zero offsets. All the menu items have been changed to MsgStrs[StrM...] referecences, and added include of langsel.h. Added ReDrawWindow simply as a call to ReSizeWindow. This is overkill, but appropriate for these infrequent calls. [12/01/01] HJB tokens.h Added tokens EnglishTok and SpanishTok. [12/01/01] HJB graphics.h Added prototype of ReDrawWindow, a system-dependent call to be used after updating menus on language changes. [12/01/01] HJB cmndline.c Added include of langsel.h, changed prompts as follows: "PDB file name:" MsgStrs[StrPrmtPDB] "Image file name:" MsgStrs[StrPrmtImg] "Molecule file name:" MsgStrs[StrPrmtMol] [12/01/01] HJB tokens.c Added the following tokens: CADENA ChainTok CADENAS ChainTok DIBUJO CartoonTok DIBUJOS CartoonTok E AndTok EJE AxesTok EJES AxesTok ELANCE BondTok ELANCES BondTok ENGLISH EnglishTok ESQUELETO BackboneTok ETIQUETA LabelTok ETIQUETAS LabelTok GIRO TurnTok GIROS TurnTok GRUPO GroupTok HEBRAS StrandsTok MOSTRAR DisplayTok SALIR ExitTok SPANISH SpanishTok TODO AllTok [26/12/99] HJB mswin31.c Do not reset Voxel Data for each chain. [02/10/99] HJB molecule.c Update printer logic. Changes from RasMol 2.7.0 to RasMol 2.7.1.1 include: * Introduction of a multilingual structure for RasMol. * Population of messages and menu lists for English and Spanish. * Upgrade of some of the Windows printer logic * Correction of coordinate handling for Mol2 and XYZ coordinates * Fix to the parsing of D2O. * The ability to automatically mark non bonded atoms in wireframe and stick displays. Our thanks to R. Curtis Haltiwanger for suggesting this change. * The ability to use a proportionally spaced font and to draw labels with heavier strokes. Our thanks to Eric Martz for suggesting this change. * The ability to auto-recognize PDB vs. CIF and mmCIF datasets. * Extensive updating to the manual. Our thanks to William McClure, Margaret Wong, Eric Martz and Frances Bernstein. * Updating the canvas title with the PDB ID code and EXPDTA information, so models will be clearly distinguished from experimental data. Our thanks to Helen Berman for suggesting this change. * The ability to report coordinates. * Additions to the list of pre-defined colours. * Improved accuracy of coordinates in pseudo-PDB output. * Fixes to the centering logic. Changes from RasMol 2.7.0.1 to create RasMol 2.7.1: [15/07/99] HJB documentation Add Dunix binaries. Thanks to David Atkinson [06/07/99] HJB all Release 2.7.1 [05/07/99] HJB documentation Cut-off date for Release 2.7.1 documentation changes. [22/06/99] HJB all source Cut-off date for Release 2.7.1 code changes. [22/06/99] HJB command.c Save fact that a data file was loaded inline. Add processing for star command, all new options for bondmode [all | none | not bonded ] [22/06/99] HJB infile.c Update DataFileFormat after autorecognition. [22/06/99] HJB molecule.h Add MarkAtoms to hold new bondmode flags. [22/06/99] HJB pixutils.c, render.c Add code for new star command. [22/06/99] HJB script.c Add logic to write star command output. Report data loaded as CIF or as inline correctly. Warn users that inline data is not being written out. Check inversion of Y-axis on POVRAY3. Thanks to Curt Haltiwanger for suggesting marking non-bonded atoms on wireframe displays. [22/06/99] HJB transfor.c Add code for new star command, new bondmode options. [18/06/99] HJB pixutils.h, pixutils.c Change name of DisplayString to DisplayRasString to avoid a conflict with X libraries. Add FontWid array to hold character widths (FontSize for FS, FontSize/4 +1 + maximum x position for PS). Add FontStroke logic to write cylinders instead of lines when FontStroke is not zero. [18/06/99] HJB render.c Change name of DisplayString to DisplayRasString to avoid a conflict with X libraries. [18/06/99] HJB repres.c When FonstStroke is non-zero, don't offset character color by (ColourMask>>1), to allow room for color adjustments in cylinder drawing. [18/06/99] HJB script.c Add logic to write PS flag for proportional spacing on set fontsize, and logic to write set fontstroke n. [18/06/99] HJB tokens.c, tokens.h Add tokens for BlueTint (BlueTintTok), Brown (BrownTok), FontStroke (FontStrokeTok), FS (FSTok), Gold (GoldTok), Gray or Grey (GrayTok), GreenTint (GreenTintTok), HotPink (HotPinkTok), Pick as an alternative for Picking (PickingTok), Pink (PinkTok), PinkTint (PinktintTok), SeaGreen (SeaGreenTok), SkyBlue (SlyBlueTok), YellowTint (YellowTintTok) [13/06/99] HJB command.c Change processing of load inline command to work from the currently opened script, saving the file position. Accept HEADER and DATA_... as commands in a script, processing that line and all subsequent lines as a data file, unless a prior load inline command was already done [12/06/99] HJB infile.c When processing a PDB file, test for DATA_... until a non-comment, non-blank line is found. Revert to CIF processing if DATA_... is found. [11/06/99] HJB infile.c In PDB format input extract EXPDTA for Info.technique. In CIF format input accept _audit_block_code for the entry ID, _exptl.method, _diffrn_radiation.probe or _diffrn_radiation_probe for Info.technique. Preserve low order bits of coordinates in xtrl, yrtl, ztrl. On PDB output, report Info.technique in EXPDTA and reinsert low-order bits for coordinates. [10/06/99] HJB abstree.c Add code to report coordinates for show selected cordinates [10/06/99] HJB command.c Recognize new commands, picking coordinates, show selected cordinates. Update default title produced by title command. [10/06/99] HJB molecule.h Add new Info fields for date and technique. Extend identcode to 80 columns. Add CRD to Selection enum type. Add prototype for ReviseTitle. [10/06/99] HJB render.h, render.c Add code to report coordinates for picking coordinates, define PickCoord symbol. [10/06/99] HJB tokens.h, tokens.c Add code recognize COORD, COORDS, COORDINATE, COORDINATES for new CoordTok, DATA_... for CIFDataTok, HEADER for HeaderTok [09/06/99] HJB molecule.c Put PDB entry ID and EXPDTA info into canvas title, report EXPDTA data from Info.technique on reading file. [06/06/99] HJB infile.c Restore the origin on PDB and other outputs. [06/06/99] HJB script.c Change script output to include centering and change various coordinate outputs to restore origins the z-axis orientation. [06/06/99] HJB command.c Add command centre [CenX,CenY,CenZ] to center by offsets from centre of gravity. [03/06/99] HJB render.c Remove call to TranslateToCentre, hold centering in CenX, CenY and CenZ, decoupled from dials, add RFRotate to ReDrawFlag on centering. Thanks to Bohdan Schneider for pointing out the problems with centering. [03/06/99] HJB transfor.c Remove TranslateToCentre, remove processing of CenX, CenY and CenZ from dial values, and put it into computation of ptr->x,y,z Changes after release of RasMol_2.7.0.1: [27/04/99] HJB README.html, Changelog.html, INSTALL.html, manual Add navigation links at top and bottom of each page. Add links for gzipped versions of raswin.hlp, rasmol.hlp. Thanks to E. Martz and Kjeld Olesen. [27/04/99] HJB INSTALL.html, manual Replace empty copy of INSTALL.html in doc/, correct embedded html in manual. Thanks to Kurt Giles. Changes from RasMol_2.7.0 to create RasMol_2.7.0.1: [22/04/99] HJB Announce RasMol 2.7.0.1 on pdb-l@rcsb.org, rasmol@lists.umass.edu, mmciflist@ndbdev.rutgers.edu [11/04/99] HJB *.c, *.h Update all comment blocks for new version and date [11/04/99] HJB abstree.h Realign Pred... to agree with ...Tok to correct misaligned introduced by HJB (not AM) during merge of 2.6x1 into 2.7.0. [11/04/99] HJB tokens.h Fix definition of IsPredTok [09/04/99] HJB molecule,h Make residue identification case-insensitive. Changes from RasMol_2.6.4, RasMol2.6x1 and RasMol_2.6_CIF.2 to create RasMol_2.7.0: [30/03/99] HJB all Cleanup and release of version 2.7.0 [23/03/99] HJB abstree.c Add code to select on alternate conformers. Increase accuracy of torsion angle calculation. [23/03/99] HJB command.c, command.h Make InitHelpFile generally available, change to WriteString for reporting CisBondCutOff for use on mac, report models on show selected. [23/03/99] HJB rasmol.c, raswin.c, rasmac.c Add suggestion for help notice to initial text lines. [23/03/99] HJB script.c In order to support mac introduce WriteBuffer and change all fprintf(outFile, ... to WriteBuffer, provide code from fisipl for Ramachandran printer plot. Handle signs of torsion angles. Thanks to F. C. Bernstein. [23/03/99] HJB tokens.h, tokens.c Add RamPrintTok, RPP, RDF, etc., hook POVRAY3 to the new POVray code. [20/03/99] HJB *.h, *.c In general, the RasMol_2.6_CIF.2 version was used as a base and upgraded with the RasMol_2.6.4 changes. The exceptions are below [20/03/99] HJB infile.c Cell parameters are read with the double routine ReadDecValue from 2.6_CIF.2, rather than ReadValue2 from 2.6.4 Changes from RasMol_2.6 to create RasMol_2.6x1: [15/2/98] AM abstree.c, abstree.h Add PredCisBond, DescribeObj, CalcPhiAngle, CalcPsiAngle, CalcOmegaAngle, shift torsion angle calculations 180 degrees. [15/2/98] AM command.c Add FindCisBonds, CisBondCutOff, show of selected chains, groups, atoms, show and write of phi-psi angles [15/2/98] AM molecule.h, molecule.c Add CIS bond logic [15/2/98] AM rasmol.h, rasmol.c Add USE_FD_SET_TYPE option [15/2/98] AM script.h, script.c Add WritePhiPsiAngles, code for POV-Ray version 3 [15/2/98] AM tokens.h Add CisBondedTok, RamachanTok, CisAngleTok, PhiPsiTok, define PHIPSI, CISANGLE, RAMACHAN, CISBONDED Changes from RasMol_2.6 to create RasMol_2.6.4: [8/2/99] RS command.c, rasmol.c, scripts.c, rastxt.c, raswin.c rasmac.c Final fixup and release of version 2.6.4 [27/12/98] RS *.h, *.c Remove all non-ANSI-C prototypes and ensure use of ( void ) for empty argument lists. Upgrade all procedure delcarations. Convert to use of MSWIN. [27/12/98] RS abstree.c Redo torsion angel calculation. [27/12/98] RS applemac.c Convert to Apple's new routine names [27/12/98] RS cmndline.c, cmndline.h New routine for mouse, keyboard, dials [27/12/98] RS command.c, command.h Move routines for mouse, keyboard, dials to cmndline.c. Redo ParseColour. Reorganize command parsing [27/12/98] RS infile.c Change references to MMIO to MMIOLIB. Pass fp and buffer to FetchRecord as argument. Add ReadValue2, ProcessPDBBond, ProcessPDBUnitCell. Fix recognition of END. Use InvalidateCmndline and UnusedArgument. Write MODEL and ENDMDL records when appropriate [27/12/98] RS molecule.c Reorganize FindResNo as a character-oriented search tree Add Cache. [27/12/98] RS rasmac.c Convert to Apple's new routine names [27/12/98] RS rastxt.c New text-only main program [27/12/98] RS repres.c Add LabelTermnii [27/12/98] RS tranfor.c Add TranslateToCentre [27/12/98] RS transfor.h Reorganize the logic defining DefaultAmbient, making the default value 0.4 instead of 0.6, except for E&S, which is still .05. [27/12/98] RS tokens.c New routine for character-oriented search tree for tokens. [01/08/97] RS infile.c Decreased the maximum valid alpha carbon to alpha carbon distance to 4.2 Angstroms from 7.0 Angstroms. Thanks to Kostas Sfyrakis and Harren Jhoti. [15/04/97] RS molecule.c repres.c Fixed a bizarre feature in the OpenVMS compiler that complained about "a=*b" as "=*" operator is an obsoltete form and may not be portable. Special thanks to Remington Stone. [28/11/96] RS rasmol.h rasmol.c Several minor fixes to compile RasMol under VMS. Special thanks to Adam Ralph (and CCP4). Changes from RasMol_2.6_CIF(Rev 1) to create RasMol_2.6_CIF(Rev 2): [24/2/99] HJB Release of RasMol_2.6_CIF(Rev 2) at http://www/bernstein-plus-sons.com/software/rasmol and announce to mailing lists. [21/2/99] HJB cif.h Add prototypes of cif_make_handle, cif_read_file, cif_make_file, cif_save_character to avoid compiler warnings [21/2/99] HJB cif_ctonum.c Remove unneeded values.h [21/2/99] HJB cif_ctonum.h Correct prototype [21/2/99] HJB infile.c Add cif_ctonum.h, define LoadCIFMolecule prototype, initialize ch, add return to avoid compiler warnings. [21/2/99] HJB abstree.c, cif.c, cif_ctonum.c, command.c, infile.c, molecule.c Use string_case.h instead of for IBMPC, VMS and APPLEMAC. [21/2/99] HJB rasmol.h Update version, add some definitions from R. Sayle's 2.6.4 in preparation for 2.7.0. [21/2/99] HJB rasmac.c, rasmol.c, raswin.c Update reported date on startup. [21/2/99] HJB render.c Add cif_fract.h to avoid compiler warnings. [21/2/99] HJB string_case.c Replace garbled version, provide string_case.h. [21/2/99] HJB script.c Initialize first, last, radius, to avoid compiler warnings [21/2/99] HJB transfor.c Initialize min and max to avoid compiler warnings. [10/1/99] HJB Release of RasMol_2.6_CIF(Rev 1) at http://www.bernstein-plus-sons.com/software/rasmol and announce to mmCIF mailing list. [9/1/99] HJB cif.c Change toupper calls to ToUpper calls. [8/1/99] HJB command.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB infile.c Log requested bonds which cannot be made in NullBonds and report to users, add RightJustify to right-justify residue names, recognize _atom_site_disorder_group for small molecule alternate conformerse, recognize bonds which don't have either atom names or atom numbers. [8/1/99] HJB molecule.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB molecule.h Add argument to CreateMoleculeBonds to force zapping on connect, add NullBonds to log requested bonds which cannot be made. [8/1/99] HJB mswin31.c Use VERSION to construct window title. [8/1/99] HJB outfile.c Use VERSION to construct Postscript output file header. [8/1/99] HJB rasmac.c Use VERSION to report version on startup. [8/1/99] HJB rasmol.c Use VERSION to report version on startup. [8/1/99] HJB raswin.c Use VERSION to report version on startup. [8/1/99] HJB script.c Use VERSION to construct various output file headers. [8/1/99] HJB x11win.c Use VERSION to construct window title. Changes from RasMol_2.6 to create RasMol_2.6_CIF: [22/12/98] HJB Preliminary release of RasMol_2.6_CIF at http://www.bernstein-plus-sons.com/software/rasmol [19/12/98] HJB command.c correct handling of internal help files under windows, and allow for unix help files on a mac. [18/12/98] HJB Makefile.in, Imakefile Update for CIF support. [09/12/98] HJB infile.c Cummulative changes for fractional coordinates, CIF. [09/12/98] HJB command.c Changes for alt, model labels, colour schemes, CIF. [09/12/98] HJB molecule.h Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB molecule.c Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB x11win.c Update comments, menus and version text. [09/12/98] HJB mswin31.c Update comments, output file commentary. [09/12/98] HJB outfile.c Update comments, output file commentary. [09/12/98] HJB script.c Update comments, output file commentary. [09/12/98] HJB rasmol.c Update comments, output file commentary. [04/12/98] HJB pixutils.c Update comments, code to stripe bonds for alternate conformers. [04/12/98] HJB pixutils.h Update comments, protytpes to stripe bonds for alternate conformers. [04/12/98] HJB rasmac.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB raswin.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB tokens.h Update comments, tokens for alt, model colours. [04/12/98] HJB transfor.c Update comments, add code for alt, model colours. [04/12/98] HJB transfor.h Update comments, prototypes for alt, model colours. [23/11/98] HJB abstree.c Add code for %A, %M specifiers, divide u/l case. [22/11/98] HJB cif_fract.c New routine, derived from cif2pdb by H.J. Bernstein and F. C. Bernstein. [22/11/98] HJB cif_fract.h. New header for cif_fact.c. [22/11/98] HJB cif_stx.c New routine, derived from P. Ellis CBFlib parser. [23/11/98] HJB render.c Update comments, add code to stripe bonds for alternate conformers. [23/11/98] HJB repres.c Update comments, add code to stripe bonds for alternate conformers. [09/09/98] HJB cif_ctonum.c New routine, derived from ciftbx by S. R. Hall and H. J. Bernstein. [09/09/98] HJB cif_ctonum.h New header for cif_ctonum.c. [18/08/98] HJB cif.h New header for cif.c, derived from CBFlib by P. Ellis and H. J. Bernstein. [18/08/98] HJB cif.c New routine derived from CBFlib by P. Ellis and H. J. Bernstein. [14/08/98] HJB rasmol.c Added hooks for termio for Linux. These changes are similar to, but not identical to the FreeBSD hooks. See the linux conditionals. -- H. J. Bernstein Other Changes The complete version 2 change history is in the directory ChangeLog ---------------------------------------------------------------------- | OpenRasMol | Copying and Distribution | Contents | Installation Instructions | | Changes | Things To Do | Introduction | Source Code and Binaries | | RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File | | Donate to Support RasMol | Release README | Register your RasMol | ---------------------------------------------------------------------- Updated 14 May 2011. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com rasmol-2.7.6.0/ChangeLog/000077500000000000000000000000001336403434200150125ustar00rootroot00000000000000rasmol-2.7.6.0/ChangeLog/ChangeLog.1000077500000000000000000000443271336403434200167400ustar00rootroot00000000000000[08/10/93] RS molecule.c Solved problem with protein hydrogen bonding, in PDB files containing both protein and nucleic acid sequences. [07/10/93] RS outfile.c Corrected problem with compressed postscript output using "colour" instead of "color" resulting in monochrome output. [06/10/93] RS abstree.c rasmol.c render.c Moved #include inside the #ifdef IBMPC to avoid compilation errors on SUN 386is without stdlib.h! [05/10/93] RS command.c abstree.c Added support for negative residue numbers when specifing single residue numbers and ranges of residues, and allow the use of negative numbers in RasMol conditional expressions. [05/10/93] RS rasmol.c molecule.h Altered the main loop of RasMol and the way char arrays are initialised in molecule.h to avoid compilation warnings with SGI's cc compiler. Thanks to Lachlan Bell (lhb@seqnet.dl..). [04/10/93] RS Makefile Imakefile Added a comment to the Makefile to the effect that the Xinput library is linked using -lXi instead of -lXinput on SGIs. [01/10/93] RS molecule.c render.c Modified bug in molecule.c that only created new groups or chains at changes in PDB residue serial numbers. This caused ribbon problems on some GAP3.pdb. Thanks to Andrew Coulson. [29/09/93] RS molecule.c Changed method for determining hydrogen bond offests for the RasMol "colour hbond type" command to not use the residue serial numbers found in the PDB file. [29/09/93] RS molecule.c molecule.h render.c Recorded breaks in protein backbone caused by large alpha carbon separation to avoid drawing ribbon over chain breaks. [27/09/93] RS x11win.c Improved the scroll bars to allow the `button' to be dragged by moving the mouse whilst a button is depressed. [27/09/93] RS molecule.c Added a flag to indicate the source of the current secondary structure assignment used by the program, i.e PDB vs DSSP. [27/09/93] RS rasmol.c raswin.c raswin.rc raswin.idm command.c transfor.c Replaced "Ball & Wire" with "Ribbons" on the display menu and improved the way representations are enabled and disabled. [24/09/93] RS molecule.c tokens.h command.c Modified LoadPDBMolecule to read the secondary structure assignment records (HELIX and SHEET) and use these as default secondary structure assignments when they are present. Added the command "structure" to force the use of DSSP definitions. [24/09/93] RS molecule.c Optimised Implementation of Kabsch and Sander's algorithm to determine beta sheet secondary structures, reducing time to analyse GLS2 from over two hours to 7mins on a sun4. [23/09/93] RS abstree.c Modified EvaluateProperty to test amino acid properties by using an array containing a bitvector of properties for each amino acid. This is both faster and easier to maintain. [23/09/93] RS molecule.c command.c tokens.h abstree.c abstree.h Completed prototype beta sheet secondary structure determination based upon the Kabsch and Sander's algorithm. Added the predicate "sheet" for amino acids in ladders. [23/09/93] RS molecule.c molecule.h transfor.c abstree.c Added pyrrolidine carboxylic acid and hydroxyproline (and ASX and GLX) to the list of recognised amino acids for determining hydrogen bonding and structure determination. [22/09/93] RS molecule.c molecule.h tokens.h command.c render.c abstree.c Corrected bug with RasMol that caused proteins with actyl N-terminii not to be recognised as amino acid sequences. Added the predicate "protein" which is the set "amino" and the n-terminal acetic acid. Thanks to Andrew Coulson. [21/09/93] RS transfor.c transfor.h Solved remaining problems with huge proteins in RasWin. [21/09/93] RS molecule.c Improved the performance of (helix) secondary structure determination, by ordering the h-bonds to reduce searching. [21/09/93] RS molecule.c render.c render.h transfor.c command.c Modified altered the "Boxing" algorithm used to determine bonding to use the Shadow tracing hash table. This both reduces memory and dramatically increases performance (halving the time to read 2GLS from 43s to 21s on a sun4). [17/09/93] RS molecule.c molecule.h command.c raswin.c Solved (some) problems caused by reading in huge proteins with more than 32767 atoms and bonds, and larger in diameter than can be represented by 16 bit integers. [17/09/93] RS render.c Corrected more problems caused by integer overflow and the division by zero errors when zooming Ribbon models in RasWin. [15/09/93] RS command.c Extended expression syntax to include numbers as primitive expressions to specify a given residue sequence number. Hence the "select 5,6" is equiavalent to "select resno=5,resno=6" and "select 10-20" means "select (resno>=10) and (resno<=20)". [14/09/93] RS render.c Corrected problems caused by integer overflow and integral type conversion warnings with Spline code when zooming. [13/09/93] RS x11win.c rasmol.h Added check to the X Window System MIT shared memory extension to test if server is on the same host (bug in XShm?) and hence made MITSHM enabled as the default option. [13/09/93] RS render.c pixutils.c pixutils.h Completed implementation of ribbons using a MolScript-like Hermite spline through Carson's control points. Optimized fixed point implementation and improved ribbon clipping. [12/09/93] RS render.c transfor.c transfor.h command.c molecule.h Added an optional width parameter to the "ribbons" command to allow the user to define ribbon width at each residue independently, allowing for example wider ribbons in helix. [12/09/93] RS pixutils.c pixutils.h command.c tokens.h Added the command "set strands " to allow the user to globally modify the number strands in ribbon representations. [29/08/93] RS pixutils.c render.c command.c tokens.h transfor.c transfor.h Added prototype support for the RasMol ribbon representation based on a fixed number of straight strands through Carson's control points (peptide plane miday between alpha carbons). [26/08/93] RS raswin.c rasmol.c command.c Changed the default colour scheme to CPK. [26/08/93] RS molecule.c Added support for saving the currently selected atoms and their connectivity information in an alchemy format file. [26/08/93] RS x11win.c Increased the minimum width of the screen to avoid bug in the X Scroll bar range checking and limit XRange to word boundaries to solve shared memory bug on some machines. [25/08/93] RS transfor.c Changed type of OrigCX, OrigCY and OrigCZ to type Long to prevent RasWin crashing when loading PDB files centered a long way from the co-ordinate origin. [25/08/93] RS x11win.c Improved code for using MIT's shared memory extension. The code now uses the XShmCreateImage call and destroys the shmid to ensure that the shared memory is reclaimed when RasMol is terminated. Thanks to Andre Beck. [24/08/93] RS abstree.c Extended the syntax of primitive atom expressions to allow the user to select residues (groups) whose names contain non alphabetic characters, such as digits. Hence the new syntax allows expressions of the form [SO4]20 and [+U]*P [24/08/93] RS molecule.c molecule.h render.c transfor.c abstree.c Added code to determine hydrogen bonding between nucleic acid residues in distrinct chains. Modified "set hbond backbone" code, to only draw a single bond between sugar phosphate backbones for each pair of nucleotides. [23/08/93] RS transfor.c Modified the way in which ScaleColourAttrib tries to allocate the colour map. Now if there are no free shades, it attempts to allocate as many close matches as possible. [23/08/93] RS x11win.c Improved the XInput extensions dials box handling code, to explicitly check the number of Dials and LEDs present. This avoids problems on some SGI dials boxes. Thanks to Nick Blom. [20/08/93] RS molecule.c molecule.h Added a backbone representation for nucleic acid structures by connecting sugar phosphate P atoms of consecutive residues. [20/08/93] RS command.c Fixed bug caused by "UpdateScrollBars" being called by the `rotate' command, even when not running interactively. [20/08/93] RS molecule.c molecule.h tokens.h command.c abstree.c abstree.h Added complete code for Kabsch and Sander secondary structure determination of alpha helices. Added predefined set "HELIX" that contains all atoms contained in a alpha helix structure. [19/08/93] RS command.c Fixed bug in LoadScriptFile that assumed that it was being called after parsing a command line, causing RasMol to crash SGI machines that had ".rasmolrc" initialisation files. Thanks to Peter Murray-Rust and special thanks to Tom Smith! [19/08/93] RS transfor.c command.c The restrict command (and hydrogen/hetero menu options) now removes bonds connected to any removed atom ignoring the bondmode setting. Isabelle Phan (phan@bioch.ox.ac.uk) [19/08/93] RS raswin.c Added Alchemy file type to the RasWin FileOpen dialog box. [19/08/93] RS molecule.c Imposed maximum backbone bond length of 7.00 Angstroms. [18/08/93] RS rasmol.c raswin.c Modified the actions performed by ReDrawFlag when no molecule is loaded. This allows the background colour to be changed before loading a molecule. [18/08/93] RS x11win.c Corrected a memory deallocation problem, caused by the XDestroyImage freeing the current frame buffer. This has caused numerous untracable errors in previous versions. [18/08/93] RS abstree.c molecule.c Added support for IUPAC hydrogen names "1H", "2H" etc... [10/08/93] RS command.c transfor.c transfor.h molecule.c molecule.h Added the "colour hbond type" command to enable hydrogen bonds to be drawn in colours associated with their offsets. [09/08/93] RS abstree.c abstree.h command.c tokens.h Completely reorganised the classification of amino acids into predefined sets. Added sets for "surface" and "buried", for "small", "medium" and "large" and synonyms "positive" and "negative" for "acidic" and "basic", the "charged" sets. [05/08/93] RS molecule.c molecule.h command.c tokens.h Added support for reading in Alchemy format data files, as used by the popular PC and Mac program. Thanks to Steve Ludtke. [05/08/93] RS rasmol.c raswin.c x11win.c mswin31.c command.c Changed default value of ReDrawFlag to initially be zero until the molecule is loaded. This corrects bug when the dispatcher doesn't check stdin when no molecule loaded. [03/08/93] RS raswin.c mswin31.c Added Print option to the RasWin file menu to allow the current image to be printed out using the MS Windows printer drivers. Tested for Mono & Colour PostScript. [03/08/93] RS abstree.c Changed definition of the sets "hydrophobic" and "polar". Glycine (GLY) is now considered a polar amino acid residue. [03/08/93] RS rasmol.c x11win.c Improved dispatch of pending X11 events [RasMol now processes all X Events until quiescent]. Holding down scroll bar arrow spins until mouse button released. Fixed server colour search bug when not running interactively. Thanks to Doug Phillips. [03/08/93] RS molecule.c Modified the order in which molecules are internally stored so saving PDB files preserves the correct atom ordering. Also solved output chirality problems when INVERT is defined. [03/08/93] RS outfile.c Fixed bugs and improved performance of writing output files under MS Windows caused by rounding when INVERT is defined. [29/07/93] RS outfile.c Fixed bug when generating 24bit Run Length Encoded sun rasterfile format images, thanks to Doug Phillips. Fixed Monochrome RLE PostScript bug, thanks to Andrew Coulson. Also changed "64 idiv" to "-6 bitshift" to speed up PostScript. [28/07/93] RS outfile.c outfile.h command.c rasmol.c raswin.c Modified the PostScript output routines to include a run length encoding (RLE) compression option (as default). This has significantly reduced the size of output files from several megabytes to a few hundred kilobytes per image. [27/07/93] RS tokens.h command.c molecule.c molecule.h Added functions to write out currently selected atoms to a PDB file as viewed from the current rotation matrix. This command doesn't output CONNECT, SSBOND or MASTER records yet. May also add HELIX, TURN and SHEET records in future. [27/07/93] RS mswin31.c Corrected bug that resulted in the PixMap image of a molecule persisting (being redrawn after expose events) after the molecule has been `closed' or `zapped!'. [26/07/93] RS !Defined macro "Long" in rasmol.h to be the 32bit integer type on the current architecture. This should be defined as long on all architectures except the 64bit DEC Alpha. [23/07/93] RS Imakefile Created Imakefile to allow easy compilation on local machines using the `xmkmf' command to generate Makefiles with the appropriate parameters. [21/07/93] RS bitmaps.h graphics.h transfor.c Corrected compilation warnings generated by the Solaris v2.0 C Compiler due to default signed chars and ANSI C division. [08/07/93] RS command.c tokens.h Changed the way keywords are identified from searching a table of binary search trees ordered by frequency, to binary search of an initialised array by token length. This should reduce both memory and processing time. [08/07/93] RS abstree.h Altered the syntax of primitive atom expressions to provide better support for numeric chain identifiers using optional colon before chain. CYS11:1 can be distinguished from CYS111! [03/07/93] RS rasmol.h raswin.c rasmol.c render.c molecule.c Added support for Dynamic Data Exchange (DDE) of RasMol parameters and valuation data under MS Windows 3.1. [02/07/93] RS molecule.c Corrected a typographical error resulting in molecules being drawn back to front. This produced images of molecules with the wrong chirality. Thanks to Pedro Coutinho and Tom Smith. [01/07/93] RS command.c molecule.c Solved problems when reading in PDB files that contain no atoms such as the documentation files cpk.pdb and shapely.pdb. This allows colour masks to be stored in a separate PDB file and preloaded before the main molecule. Thanks to Bob Strunz. [01/07/93] RS graphics.h x11win.c Added much better support for 24bit and 32bit XVisual display types. This now permits the 8bit RasMol to run find an appropriate visual on 24bit and 32bit screens. This solves problems with obscure default visuals. Special thanks to Jenny Barna. [30/06/93] RS command.c abstree.c abstree.c Implemented the "WITHIN" function in atom expressions. This selects all atoms within a specified radius of a given set of atoms (defined by an atom expression). This even permits the WITHIN command to be used recursively. [29/06/93] RS x11win.c Improved the local colour map support for 8bit displays. The program no detects if the entire global colour map is already allocated and forces the use of a local colour map. This gets around the problems of black on black menu bottons and scroll bars. [27/06/93] RS command.c transfor.c transfor.h Implemented the "colour [atom] amino" command that colours amino acid residues by their properties. These colours are more intuitive (conventional) than shapely colours and better for a range of displays. Thanks to Andrew Coulson. [27/06/93] RS molecule.c transfor.c abstree.h abstree.c Added much better support for a wide variety of element types by introducing element handles. Van der Waals radii and CPK colours are now maintained for a much larger number of atom types. [27/06/93] RS command.c render.c render.h transfor.c transfor.h Implemented the "ssbond " and "hbond " commands to represent hydrogen bonds and disulphide bridges as thick cylinders as well as dashed vectors. Significantly altered the dynamics of RasMol by making backbone, hbond and ssbond selection lazy. All these modes always clip vectors and cylinders. This'll speed up transformation and selection. [27/06/93] RS rasmol.c raswin.c abstree.c abstree.h Added predicates for "aliphatic" and "aromatic" predefined sets. Separated expression handling from molecule.c [27/06/93] RS command.c graphics.h x11win.c mswin31.c Added the "hourglass" variable to rasmol, that enables and disables the use of the hou glass cursor whilst RasMol is busy drawing and image. This was infuriating during DDE. [27/06/93] RS render.c pixutils.c Implemented the section slabmode to draw only a two a cross section on the current clipping plane. Modified the atom picking to accept this mode, and fixed a minor bug in the "half" and "solid" slabmodes for drawing and picking. Removed clipping code from the shadowing scanline routine. [24/06/93] RS outfile.c Corrected problem when outputing postscript files. A rounding error when shrinking a picture to fit a page resulted in an axis being scaled by zero. Thanks to Ian Morrison. [23/06/93] RS !RasMol and RasWin added to the EMBL file server and anonymous FTP server in Heidelberg, in the directories /pub/software/dos and /pub/software/unix of ftp.embl-heidelberg.de [22/06/93] RS x11win.c Fixed problem in selecting the required visual class that caused RasMol to crash when running the OpenWin3 server. [22/06/93] RS rasmol.h Added warning messages to the RasMol banner to describe current visual depth and if not displaying interactively. [21/06/93] RS molecule.h molecule.c Added short radius and irad fields to HBond structure to allow for `thick' hydrogen and disulphide bonds. [21/06/93] RS pixutils.c command.c render.c outfile.c Ensured all function prototypes were surrounded by #if defined(__STDC__) || defined(IBMPC) to avoid errors with non ANSI C compilers and MS DOS compilers. [20/06/93] RS Makefile Added the "-systype bsd43" and "-signed" options to the mips entry for sysv and bsd43 domains E&S ESV workstations thanks to Andy Sheppard (mbasd@seqnet.dl.ac.uk) [18/06/93] RS !RasMol version 2.1 added to the Frequently Asked Questions (FAQ) list of comp.graphics in the section on molecular visualization stuff. A RasMol entry ias also added to the molecular graphics menu of the John Hopkins University Medical Library Gopher system. [18/06/93] RS !Announced first public release of RasMol and RasWin version 2.1, available by anonymous FTP from ftp.dcs.ed.ac.uk [129.215.160.5] in the directory /pub/rasmol. The announcement was made in both bionet.software and comp.graphics newsgroups. rasmol-2.7.6.0/ChangeLog/ChangeLog.2000077500000000000000000000202071336403434200167300ustar00rootroot00000000000000[15/12/93] RS molecule.c Corrected a bug in the helix determination algorithm that resulted in helices sometimes being one residue shorter than Kabsch and Sander's DSSP output. Thanks to Shane Sturrock. [15/12/93] RS x11win.c Modified the way that FetchEvent waits for the next XEvent to allow interactive use on VMS systems and UNIXs without TERMIOS or select(2) functions. [14/12/93] RS command.c Made several changes to ensure that the latest extensions to RasMol compile on VMS systems without warnings/errors. [13/12/93] RS x11win.c raswin.c Ignore mouse movements close to initial starting position. [13/12/93] RS outfile.c Corrected bug in "write script" that caused magnifications such as "zoom 140" to be written as reductions, "zoom 40". [10/12/93] RS x11win.c Changed the (default) menu fonts from 12pt to 14pt and fixed a serious `sprintf' bug, to avoid the program crashing on machines without the required fonts, such as NCD X-terminals. Very special thanks to Norm Yamane for the bug fixes. [10/12/93] RS rasmol.c Removed the "static" declaration qualifier from HandleEvents in both the function prototype and main definition to avoid a feature of the new IRIX compiler that only resolves forward references in the same file at link time! [02/12/93] RS tokens.h command.c molecule.c abstree.c abstree.h Added the predefined set "water"/"waters" that contains all the heterogenous water molecules; "H0H","WAT" and "H20". Also allow PDB residue TRY as a synonym for TRY, CPR as a synonym for PRO and also CSH, CYH and CSM for CYS. [01/12/93] RS molecule.h Removed "extern" definitions of [Min,Max][Main,Heta]Atom from molecule.h that caused the VMS linker to generate unresolved symbol errors/warnings! Thanks to Carl David. [29/11/93] RS rasmol.h Check to prevent redefinition of "PI" if its defined in , to avoid Linux errors. Thanks to Robert Herzog. [25/11/93] RS outfile.c Corrected bug in RasMol "write script" command that caused some problems of the axes had been rotated by more than 90 degrees (caused by asin). Also fixed RasWin "write script". [25/11/93] RS command.c Fixed bug in RasWin that caused molecules to translate and rotate differently to the UNIX version due to INVERT. [24/11/93] RS outfile.c outfile.h command.c tokens.h Prototype implementation of a RasMol "write molscript" command to generate MolScript script files of the current image. It currently only outputs the molecule's secondary structure to generate a ribbon diagram. [24/11/93] RS molecule.c molecule.h command.c command.h Modified RasMol to internally keep track of the currently loaded molecule's original filename. [23/11/93] RS outfile.c outfile.h command.c Added the RasMol "write script" command to generate a RasMol script file containing current parameter values and viewing transformation. [23/11/93] RS molecule.c Convert Alchemy atom names to upper case, and use the file line number as the atoms serial number to avoid problems. [23/11/93] RS transfor.c transfor.h command.c Uncovered RasMol bug that caused RasMol to not execute rotations in the order they appear in a script file and applied all X, Y and Z rotations once the file was loaded. [23/11/93] RS raswin.c Modify DDEExecuteCommand() to redraw the screen after each DDE Execute command list. This solves the bug caused by moving the redraw processing to handle the scroll bars properly. [22/11/93] RS command.c Added the RasMol "background" command which is synonymous with the command "set background" for compatability. [22/11/93] RS raswin.c Modified RasWin to only accept mouse movement transformations only after RasWin detects the preceeding mouse button press. This avoids spurious translations after using dialog boxes. [22/11/93] RS command.c Corrected `logic' problem in RasMol that caused the program to exit sucessfully if a menu option is selected while loading a molecule. Menu options are now ignored during loading. [22/11/93] RS render.c Corrected bug in IdentifyAtom() that sometimes caused RasMol to crash when picking "Ball & Stick" representations by not determining the Chain and Group of the selected bond's atom. [19/11/93] RS raswin.c Fixed bug in RefreshScreen handling that only redrew image if DispatchMessage() was called from the main loop. The screen is now checked for refresh after each Windows message causing the molecule to rotate whilst scrolling. Added the UNIX mouse movement/key combinations to translate/rotate/zoom and slab the molecule. Picking follows the same rules as RasMol. [19/11/93] RS mswin31.c Corrected bug in UpdateScrollBars() moved the button in the opposite direction to UNIX. Changed TranferImage() to force the screen to be redrawn immediately. [18/11/93] RS x11win.c Added mouse control of rotation, translation, zooming and slabbing by moving mouse while pressing down a mouse button and optionally holding either the [shift] or [control] keys. Picking is by pressing/releasing mouse in the same position. [17/11/93] RS command.c Added "reset" command to initialise all the dial values to their default values. Modified the new filename parsing to avoid "save xyz.pdb" generating the file ".pdb" and issuing an error message. File types must be followed by whitespace. [17/11/93] RS transfor.c Corrected bug in ColourBackAttrib that resulted in the RasMol "colour backbone" command colouring everything. Thanks to Shane Sturrock. [15/11/93] RS x11win.c Handle ICCM "WM_DELETE_WINDOW" request from window manager. Added fatal XIO error handling and `gracefull' shutdown. [08/11/93] RS command.c Filenames no longer need to be delimited with either quote or apostrophe characters in the RasMol load, script, write and save commands. Filenames beginning with a tilde are now `globbed' on UNIX systems. Space characters are ignored at the start of filenames. Try compression file extensions and environment search paths when loading a file. [05/11/93] RS command.c transfor.c transfor.h Permit magnification over 200% based upon the size of the molecule. Zoom only reports an error if the maximum "image" size of a sphere (about 120 pixels radius) is exceeded. This leads to interesting behaviour when enlarging the screen at maximum magnification ... objects stay the same size! [05/11/93] RS command.c molecule.c molecule.h Added the ability to read in compressed file formats. Currently supported compression formats are UNIX `compress' (".Z") and GNU gzip (".gz" and ".z") compression formats. [05/11/93] RS abstree.h Increased the default VDW radius for unknown atoms to 1.44A. [01/11/93] RS command.c command.h rasmol.c raswin.c Disable slabbing and shadows after a RasMol "zap" command. [01/11/93] RS molecule.c Remove the use of EndOfData in molecule.c that was creating problems for the RasMol zap command on certain PDB files. [22/10/93] RS molecule.c Modified FetchRecord to use either line feed '\n' or carriage return '\r' as line terminator to support Mac format files. [22/10/93] RS rasmol.c Placed HandleEvents function prototype inside #ifdef __STD__ after changing it to take a paramter. Thanks to Joseph Warden. [20/10/93] RS rasmol.c Include instead of , to allow the program to be compiled under 386BSD. Thanks to Robert Miller. [17/10/93] RS rasmol.c Include if _AIX is defined for IBM RS/6000s under AIX 3.2. Thanks to John Harvey. [15/10/93] RS rasmol.c Added #include to rasmol.c, when _SEQUENT_ is defined to allow struct fd_set to be properly defined. [15/10/93] RS rasmol.c Solved problem that LexState is not defined when TERMIOS is undefined, and never initialised. Thanks to John Harvey. [15/10/93] RS !Announced the public release of RasMol and RasWin versio 2.2, available by anonymous FTP from ftp.dcs.ed.ac.uk [129.215.160.5] in the directory /pub/rasmol. The announcement was made in both bionet.software, bionet.announce, sci.bio, sci.chem, comp.graphics.visualisation newsgroups. [13/10/93] RS !RasMol/RasWin version 2.2 presentation given at Glaxo Group Research, Greenford, Middlesex. rasmol-2.7.6.0/ChangeLog/ChangeLog.3000077500000000000000000000073521336403434200167370ustar00rootroot00000000000000[02/03/94] RS pixutils.c Improved the efficiency of the RasMol polygon rendering. [02/03/94] RS command.c tokens.h Added the "colour trace" command (and the "trace" command) to make "trace" synonymous with the "backbone" command. [01/03/94] RS abstree.c abstree.h command.c tokens.h Added the rasmol "define" command to allow sets to be defined by the user. [01/03/94] RS command.c tokens.h Added the RasMol "echo" command. [28/02/94] RS outfile.c Improved the implementation of "write vectps" to correctly handle wireframe intersections with spheres and to draw cylinder bonds to produce effective ball & stick pictures. [22/02/94] RS command.c render.c transfor.c Added nucleic acid ribbon representations. By default, a nucleic acid ribbon is 720 RasMol units wide. The O5* atom defines the RNA ribbon plane, and the midpoint between O5* and O2P defines the DNA ribbon plane. [21/02/94] RS command.c tokens.h render.h Added RasMol commands "set axes", "set boundbox" and "set unitcell" to display additional objects. [17/02/94] RS transfor.c transfor.h Added the RasMol command "colour structure" to colour proteins by secondary structure type. Removed the "user" colour option from the UNIX menu system and replaced with "structure". [16/02/94] RS command.c transfor.c Changed the semantics of "ribbons 0" and the RasMol "ribbons" menu option to display ribbons whose width varies by secondary structure type. [15/02/94] RS rasmol.c raswin.rc Changed the menu item "Save" to "Export" which makes more sense for generating image files. [14/02/94] RS raswin.c x11win.c graphics.h command.c tokens.h Added the "set mouse" command to RasMol to allow the RasMol mouse bindings to emulate other packages. RasMol currently supports "set mouse insight" and "set mouse quanta". [13/02/94] RS rasmol.1 rasmol.hlp rasmol.html raswin.hlp Completed work on the RasMol "on-line" help preparation system. Now the UNIX man pages, Microsoft Windows help, Mosaic HTML and RasMol/RasWin online help is prepared from the same source. All these files are now up to date. [10/02/94] RS command.c tokens.h molecule.c molecule.h Added the rasmol "show symmetry" command. [27/01/94] RS rasmol.c Improved command line editting under VAX VMS. Fixed VMS bug that caused the process to "crash" after RasMolExit(). [26/01/94] RS rasmol.c Extended VAX VMS port of RasMol using ASTs to allow the asynchronous receipt of characters from SYS$INPUT: [26/01/94] RS graphics.h command.c Allow the command line state (prompt) to enable/disable the menu buttons, this solves a GUI style flaw/bug. [07/01/94] RS molecule.c transfor.c Corrected potential bugs when detailing with upper and lower bounds on Main and Heta residue numbers and temperatures. [07/01/94] RS x11win.c Made the second and third mouse buttons synonymous. [07/01/94] RS molecule.c molecule.h command.c tokens.h Added the RasMol "renumber" command to ensure sequential residue numbering alongs macromolecular chains. [07/01/94] RS transfor.c transfor.h command.c tokens.h Added the RasMol "centre" command to allow rotation of a molecule about the centre of gravity of a given set of atoms. [06/01/94] RS x11win.c Solved colourmap problem on Silicon Graphics machines that caused some colours to be displayed incorrectly! [06/01/94] RS abstree.c Corrected bug in ParsePrimitiveExpression that caused general wildcards (i.e. "*" and "*.*") to be treated incorrectly. [05/01/94] RS x11win.c Renamed the variable "shminfo" to avoid a name clash when compiling on the DEC Alpha using OSF/1 and Ultrix. Thanks to Dan Jacobson. [04/01/94] RS !Started visiting research post with the Protein Biochemistry group at Glaxo Group Research, Greenford, Middlesex. rasmol-2.7.6.0/ChangeLog/ChangeLog.4000077500000000000000000000256211336403434200167370ustar00rootroot00000000000000[06/06/94] RS raswin.c rasmol.h molecule.c render.c Completed port of RasMol v2.4 to Windows NT. Thanks to David Stranz and David Digby. [05/06/94] RS outfile.c Corrected bug in generating Vector Postscript in RasWin, resulting in the image appearing inverted on the page. Thanks to Tomasz Heyduk. [01/06/94] RS raswin.c raswin.rc raswin.idm Added CHARMm format files to the RasWin file open dialog box and added the "Strands" menu item to the "Display" menu. [01/06/94] RS outfile.c transfor.c transfor.h Optimised representation of molecule in generated RasMol script files by detecting "cpk" colours and VdW radius. [31/05/94] RS outfile.c Added complete support for writing out the current molecule representation in a RasMol script file using "write script". [31/05/94] RS molecule.c transfor.c Improved lazy calculation of hydrogen bonding and disulphide bridges, hence "hbonds off" and "colour hbonds none" no longer force evaluation. [27/05/94] RS command.c render.c transfor.c Modified the DisplayRibbon routine to allow the simultaneous display of strands and ribbons. Removed the "set ribbons" command and replaced it with "ribbons" and "strands". [26/05/94] RS transfor.c render.c Changed the way that ribbons are selected and rendered in different colours. This brings the ribbon rendering in line with alpha carbon position and colouring. [23/05/94] RS molecule.c Corrected bug in LoadAlchemyMolecule that resulted in molecules having the wrong chirality. Thanks to Mikhail Matrosovich. [20/05/94] RS outfile.c Improved the Molscript script file interface. The RasMol "write molscript" command now stores the scaling, translation and slabbing (z-clipping) information. Thanks to Kevin Gardner. [20/05/94] RS raswin.c Corrected bug that caused the DIB copied to the clipboard or DDE'ed to another application to have the wrong colour map. [19/05/94] RS molecule.c Corrected bug in RasMol that caused it to report far too many ladders in DSSP. Changed references to "Ladders" to "Strands". [19/05/94] RS molecule.c molecule.h command.c tokens.h Added support for CHARMm format co-ordinate files. Thanks to Charles Brooks. [18/05/94] RS molecule.c Removed interchain bonding. This makes loading a multi-chain protein faster and allows for RMS fitting with RasMol. [18/05/94] RS command.c tokens.h transfor.c transfor.h render.c pixutils.c Added a second colour to RasMol strands ribbons. Hence, the command "colour ribbons1 blue" and "colour ribbons2 red" draws blue ribbons with the outmost stands in red. [17/05/94] RS command.c render.c render.h Renamed the command "set dots" to "set radius" and added the command "set solvent" which controls the dot surface as either VDW or solvent accessible. The radius controls either the VDW radius or the Solvent Probe Sphere radius. [16/05/94] RS raswin.c Added scroll bar and terminal history to the RasMol command line window. Improved scrolling in resized windows. [12/05/94] RS raswin.c rasmol.c mswin31.c transfor.c Corrected bug in RasMol that resulted in the "specular", "specpower" and "ambient" parameters not being reset by a RasMol "zap" command and fixed initial RasWin CMap. [12/05/94] RS command.c tokens.h abstree.c abstree.h Added the atom property "elemno" that uniquely identifies each atoms element type, hence "select elemno=26" identifies all sulphur atoms. [12/05/94] RS molecule.c Added a test to check if the PDB x, y and z co-ordinates of an atom are 9999.000 indicating an XPLOR pseudo atom. Thanks to Chris Littler and Harren Jhoti. [11/05/94] RS command.c render.c render.h Added the command "set dots " to set the probe sphere radius for calculating the solvent accessible surface of a protein. [11/05/94] RS render.c Corrected bug when drawing thin cylinders since the change to DrawTwinLine for axes, bounding box and unit cell. [10/05/94] RS raswin.c Corrected bug in the DDE formating of the picked atoms co-ordinates. [10/05/94] RS molecule.c Fixed bug in RasMol that incorrectly determined the lowest residue number in PDB files that are unordered. Thanks to Ken Davis. [09/05/94] RS molecule.c molecule.h command.c render.c tokens.h Fully implemented the RasMol commands "set unitcell" and "show symmetry", these now take the crystal symmetry information from the CRYST1 record of a PDB file. [03/05/94] RS render.c Corrected RasWin problem in DisplayRibbon caused by rounding when interpolating Z-coordinates with large ZOffset. [03/05/94] RS transfor.c Corrected RasWin overflow bug in ScaleColourAttrib that caused `hot' atoms to be displayed black instead of red. [03/05/94] RS rasmol.doc Corrected several typographic mistakes and errors within the rasmol documentation. Thanks to Naoum Salame. [29/04/94] RS raswin.c mswin31.c Managed to trace a RasWin colour map initialisation problem that occasionally caused RasWin to crash with a GDI error or start with wrong colour background. Thanks to Dave Digby. [28/04/94] RS x11win.c Corrected buffer char types in x11win.c that were causing warnings on pedantic compilers. Thanks to Ethan Merritt. [20/04/94] RS outfile.c Added support for vector PostScript output of dot surfaces. [20/04/94] RS render.c render.h command.c transfor.c transfor.h tokens.h Added a Van der Waals dot surface representation to RasMol. The command "dots " enables and disables a dot surface of the currently selected atoms. "dots " can control the dot density, "colour dots" colours the whole dot surface a given colour [the default is taken from atoms] [20/04/94] RS rasmol.c Corrected bug with including on Evans & Sutherland ESV workstations. [19/04/94] RS render.c Solved a bug in IdentifyAtom that refused to identify picked non-connected atoms when bonds are being displayed. [19/04/94] RS molecule.c Corrected bug in loading alchemy format files. Atom serial numbers were incorrect resulting in incorrect bonding. Thanks to Ben Gaskins. [18/04/94] RS render.c render.h tokens.h command.c Added the commands "set axes" and "set boundingbox" to display the co-ordinate axes and molecule bounding box on screen. [18/04/94] RS pixutils.c Corrected bug in routines `ClipLine' and `ClipVector' which caused lines that clipped the bottom of the screen to bend. [18/04/94] RS raswin.c Corrected bug in the DDE transfer of CF_DIB objects for the DDE "Image" item. Thanks to Dave Digby and Ken Davis. [15/04/94] RS rasmol.c raswin.c abstree.h transfor.c molecule.c molecule.h Better support for the display of small molecules. Smaller bond cylinder radius for `sticks' images of molecules with less than 256 atoms, and use unadjusted Van der Waals radius for molecules containing explicit hydrogen atoms. [15/04/94] RS molecule.c RasMol now uses the connectivity specified in PDB CONECT records when displaying molecules with less than 256 atoms, i.e. small compounds. Thanks to Brian Dunford-Shore. [14/04/94] RS rasmol.h raswin.c Extended the range of items exported by DDE to include the picked atom's co-ordinates and the image being drawn on the screen (transfered as CF_DIB). [13/04/94] RS raswin.c Improved the processing of WM_SIZE handling by increasing XRange to be long aligned rather than decreasing it. This avoids the occasional black line down the side of the screen. [13/04/94] RS transfor.c Corrected bug in transfor.c that cleared more entries in in the StructShade table than there were. This sometimes caused RasMol to crash later during keyword lookup. [12/04/94] RS rasmol.c Changed the TERMIOS handling section to support FreeBSD1.1 using XFree2.x. Special thanks to Pedro A M Vazquez. [11/04/94] RS molecule.c Corrected bug in RasMol that caused residues with different insertion codes to be placed in the same group. They're now placed in consecutive Groups but with the same serial number hence may be "renumbered". Thanks to Anne Cleasby. [07/04/94] RS molecule.c Corrected bug in sizing molecule read from an MDL Mol file. [05/04/94] RS molecule.c molecule.h command.c tokens.h raswin.c rasmol.c Added support for reading in files in Molecular Design Ltd's (MDL) Mol file format. [30/03/94] RS rasmol.doc Corrected HTML bug that caused the NCSA PC Mosiaic viewer to crash when displaying rasmol.html. [28/03/94] RS pixutils.c Corrected a bug in RenderPolygon that caused a floating point division by zero error and huge/far segment problems on the IBM PC. [25/03/94] RS outfile.c Finished implementing correctly intersecting spheres when outputing vector postscript. However, this may cause problems for low memory laser printers. [23/03/94] RS transfor.c Corrected bug that set the default scale too large for very small molecules. [22/03/94] RS molecule.c Handle incompletely specificed @MOLECULE records in Sybyl Mol2 files such as those exported from InSight. Handle `small molecule' atom names (containing serial numbers) in PDB files. Thanks to Martin Hargreaves [18/03/94] RS pixutils.c Improved the polygon rendering algorithm. RasMol now displays solid ribbons as gouraud rather than constant normal shaded polygons. [18/03/94] RS rasmol.c Added the command line options "-pdb", "-alchemy", "-mol2" and "-xyz" to specify the format of the file given on the command line. [17/03/94] RS molecule.h command.h Increased the maximum filename length from 80 to 256 chars. [15/03/94] RS outfile.c outfile.c command.c Improved the quality of "vectps" output. RasMol now correctly handles intersection of spheres in vector PostScript output. The use of `cartoon' outlines is now controlled by the "set vectps " command. [14/03/94] RS x11win.c Change Visual detection code for 24bit and 32bit displays to support both TrueColor and DirectColor. This adds support for the HP 735 CRX-24. Special Thanks to Thomas Lew. [11/03/94] RS outfile.c Improved speed of vector PostScript printing by performing sphere and bond culling before sorting/generating output. [11/03/94] RS molecule.c molecule.h command.c tokens.h raswin.c Added support for MSC XMOL's XYZ format files. [10/03/94] RS molecule.c molecule.h command.c tokens.h raswin.c Added support for Sybyl .mol2 file format for reading in a file (i.e. "load mol2"). Read small molecule connectivity from "alchemy" and "mol2" files, if it exists. [09/03/94] RS x11win.c Allow the EIGHTBIT version of RasMol to display on 8-bit grey-scale X displays. Special thanks to Gerald Loeffler. [09/03/94] RS molecule.c Allow backbone traces to be drawn to unknown residues that contain an alpha carbon. [04/03/94] RS !Announced the public release of RasMol and RasWin version 2.3, available by anonymous FTP from ftp.dcs.ed.ac.uk [129.215.160.5] in the directory /pub/rasmol. The announcement was made in both bionet.software, bionet.announce, sci.bio, sci.chem, comp.graphics.visualisation newsgroups. rasmol-2.7.6.0/ChangeLog/ChangeLog.5000077500000000000000000000260711336403434200167400ustar00rootroot00000000000000[25/10/94] RS molecule.c molecule.h command.c abstree.h Once again improved the method rasmol uses to determine bonding by maintaining the covalent radius of every element. The "connect " command has been implemented. [24/10/94] RS rasmac.c molecule.c outfile.c script.c Associated a file creator, a file type and an icon with all of RasMac's output files; clicking on kinemage output starts Mage. Fixed compatability problem with metrowerks C compiler. [24/10/94] RS raswin.c mswin31.c command.c transfor.c render.c outfile.c Made several changes to RasMol to allow it to compile under Microsoft Windows. Added command line options to raswin. [24/10/94] RS rasmac.c rasmac.rsrc Added the ability to detect a file's type information when using apple events. Also added handing of 'mMOL' signature used by MDL's MOL files. This allows Mol files and RasMol scripts to be treated sensibly when dragged & dropped. [20/11/94] RS x11win.c Added an XQueryExtension test to OpenDials to avoid problems on servers that don't understand XInputExtension. Changed MITSHM to use XQueryExtension rather than the undocumented XShmQueryExtension call. Fixed MacX popup menu problem. [20/11/94] RS transfor.c transfor.h command.c tokens.h Implemented the RasMol "colour dots potential command". [19/10/94] RS rasmac.c rasmac.rsrc Implemented File Open, Save and Export Dialog boxes. [18/10/94] RS x11win.c rasmol.c graphics.h command.c Finished completely rewritting the X User Interface to comply with the OSF Motif guidelines. [14/10/94] RS abstree.c Added the american spellings of the elements ot RasMols' exception table; cesium, aluminum and sulfur. [13/10/94] RS applemac.c rasmac.c Implemented RasMac's About and Fatal Error Message Dialog boxes. Also implemented "paste" into the terminal window. [12/10/94] RS x11win.c Fixed a bug in RasMol caused by displaying a 32bit image on a machine with the opposite byte order, e.g. AXP & SGI. [12/10/94] RS applemac.c Fixed bug in ClipboardImage and improved printer handling. [11/10/94] RS rasmac.c applemac.c rasmac.rsrc RasMac now interprets the `core' Apple Events and `works' under MacMosaic. At present assumes all files are PDB data. Implemeted "Print", "Copy" and "Page SetUp" menu options. Fixed some portability problems for Metrowerks C. [10/10/94] RS outfile.c Implemented generation of 32bit PICT files. [07/10/94] RS outfile.c outfile.h command.c tokens.h Added the ability to generate PICT images on all platforms when running the 8bit version of RasMol. [07/10/94] RS command.c command.h Avoided problems zooming when no molecule is loaded. Made TokenValue a Long, this corrects bug in over zooming. Forced function prototypes on Macs as well as ansi C & PCs [07/10/94] RS x11win.c Provided (compromise) better support for 32/24bit X displays that are not RasMol endian, this displays images correctly on the screen but generates incorrect raster files! [06/10/94] RS script.c command.c command.h Added file format to the load statement and added UNIX style scripting comment to the generated RasMol scripts. [06/10/94] RS command.c command.h Fixed bug in RasMac that caused file names to be converted to upper case and truncated at the first space [like RasWin]. [06/10/94] RS Imakefile rasmol.h command.c rasmol.c Improved the RasMol Imakefile. Added much better support for HP-UX version 9.x. Special thanks to Richard Lloyd. [06/10/94] RS render.h Fixed Ribbons bug caused by isqrt on sun386i machines! [28/09/94] RS applemac.c Implemented dither mode CopyBits transfers when displaying on screens with less than 256 colours. [26/09/94] RS rasmac.c applemac.c Reorganised mouse movement processing using null events similar to the Windows version. Implemented all 'MouseMode's using the option and command keys. Added 'Edit' Menu to main Menu. [26/09/94] RS molecule.c Treat 'END' records identically to 'TER' records, allowing PDB files to be concatenated. [23/09/94] RS rasmol.h Fixed a problem with the "ToUpper" macro on the Evans and Sutherland ESV caused by non-ansi C compiler (like sun386i). [23/09/94] RS molecule.c Made several changes to the processing of PDB files. TER now forces a split between chains (with identical chain idents) Protein mainchain hydrogen bonding only within a single chain. [23/09/94] RS x11win.c Extended RasMol's handling of dials boxes to allow the use of Silicon Graphics' "Absolute" mode dials box. This fixes several usability problems. Thanks to Steve Jordan. [22/09/94] RS abstree.c Made '#' synonymous to the wildcard '?' in atom names. [22/09/94] RS script.c No longer comment out the load command in scripts generated by the "write script" command. Thanks to Paul Charifson. [16/09/94] RS tokens.h transfor.h transfor.c command.c Introduced the colour scheme "charge". This is identical to temperature except high values are blue, low are red. [16/09/94] RS graphics.h applemac.c transfor.c Corrected bug in 32bit RasMol when using more than 256 colours, e.g. "colour group". Implemented 32bit Mac version. [15/09/94] RS x11win.c Finally corrected problem with colour map flashing on SGI Personal Iris Machines caused by Enter & Leave Notification. Deleted unused functions "AllocSharedMem" and "FreeSharedMem". [15/09/94] RS rasmac.c applemac.c render.c command.c command.h Ported RasMol to compile on both the Apple Machintosh and the PowerPC (native) using the Metrowerks C compiler. [15/09/94] RS abstree.h abstree.c Revised the Van der Waals radii for all the elements in the periodic table. Atomic symbol 'Lw' is same as 'Lr'. [14/09/94] RS command.c Added the function FetchFloat to allow the user to specify real (fixed point) values. All commands taking distances in RasMol units (including "set radius" and "within") may now also specify real values in Angstroms. "Slab", "zoom", "rotate" and "translate" may also take non-integral values. [14/09/94] RS molecule.c Extended RasMol's handling of CONECT records using the 'pseudo-convention' that double and triple bonds are specified twice and three times respectively. Thanks to Jeff Blaney and Dave Weinenger. [14/09/94] RS command.c Improved the syntax of RasMol atom expressions. It is now possible to specify a chain after a residue number or range of residue numbers, e.g. select 5-8:a, 4b, 1:1, 6:* [14/09/94] RS script.c script.h Modified the algorithm used for outputing bonds (including backbone, hbonds and ssbonds) in WriteRasMolScript. This significantly reduces size of some resulting script files. Also corrected a bug outputing scripts containing ribbons. [11/09/94] RS rasmac.c applemac.c RasMac.rsrc Completed initial port of RasMol to the Apple Machintosh. All that remains to be done are the apple specific dialog boxes and apple events. [01/09/94] RS command.c Corrected a bug in LoadFile that caused the file depth to be reset. This resulted in `DisplaySelectCount' showing the result of each operation in a RasMol script. [01/09/94] RS script.c script.h outfile.c outfile.h Split the RasMol module "outfile", to produce a new module "script" responsible for generating script like output files. This avoids the 32K per segment limit on the Apple Machintosh. [09/08/94] RS transfor.c Corrected bug in CPKColourAttrib that assumed there were only seven CPK colours. This caused compounds containing heavy atoms to be displayed in the wrong colour. [09/08/94] RS pixutils.c Corrected two bugs that were producing incorrectly drawn vectors. The first in ClipVector resulted in lines never being partially clipped, the other a bug in DrawTwinVector. [08/08/94] RS outfile.c Improved quality of MolScript and Kinemage output files. [04/08/94] RS transfor.c transfor.h render.c Improved implementation of shadowing using the fact that the inverse of a general rotation matrix is its transpose. This should improve the RasMol critical path! [02/08/94] RS molecule.c Implemented the function ReadPDBCoord to allow RasMol to read in Chem3D format PDB files. Thanks to Henry Rzepa. [02/08/94] RS command.c Disabled the use of "save" and "write" commands in RasMol scripts. This avoids security problems when used with the internet. Thanks to Martin Hargreaves and Ian Dunkin. [01/08/94] RS Makefile Fixed problem that resulted in getpwnam only searching the local /etc/passwd and not NIS. Thanks to Mike Hann. [27/07/94] RS abstree.h abstree.c command.c Added element name to periodic table to allow the use of element names, and their corresponding plurals, as predefined set names containg all elements of that type. For example, "select chlorines" and "select zinc". [22/07/94] RS raswin.c Implemented "Drag & Drop" functionality in RasWin. [20/07/94] RS font.h pixutils.c pixutils.h render.c command.c tokens.h Implemented prototype atom labelling in RasMol. The commands "label ", "colour label " and "set fontsize " are all implemented. Needs more work on label placement, clipping and optimisations. [14/07/94] RS rasmol.c Extended cursor key mappings in to handle DEC and ANSI control sequences for cursor keys in application mode. [14/07/94] RS abstree.c abstree.h transfor.c transfor.h render.c molecule.c Completed support for entire periodic table of elements. This now uses a single structure for VdW radius and CPK colours. The property "elemno" now specifies the atom's atomic number. [11/07/94] RS tokens.h command.c Made the keyword 'source' synonymous with 'script', and the keyword 'mainchain' synonymous with the predefined set backbone. [08/07/94] RS tokens.h command.c molecule.c Introduced the command 'connect' to force RasMol to determine the bonding of the current molecule. [29/06/94] RS molecule.c Corrected bug in LoadPDBMolecule that resulted in CONECT records from Pat Walter's "babel" being misinterpreted. [24/06/94] RS outfile.c Improved the quality of stick bonds in Vector PostScript by shading them by their angle to the viewer. [23/06/94] RS outfile.c rasmol.doc Corrected problem in WriteScriptFile that resulted in syntax errrors in RasMol script files describing hydrogen (and disuplhide) bonding patterns. Thanks to Martti Tolvanen. [17/06/94] RS command.c Introduced the file format "RasMol" to the write command which is equivalent to the "Script" format specifier. [14/06/94] RS raswin.c Corrected minor bug that caused the About dialog box in Windows NT not to display the processor type. Special thanks to Pedro Mendes. [13/06/94] RS rasmol.doc manual.doc manual.ps Corrected Dreiding spelling mistake in rasmol.doc and fixed problem with manual.ps caused by a bug in the PostScript printer driver supplied by Microsoft. [09/06/94] RS !Announced the public release of RasMol and RasWin version 2.4, available by anonymous FTP from ftp.dcs.ed.ac.uk [129.215.160.5] in the directory /pub/rasmol. The announcement was made in bionet.software, bionet.announce, sci.bio, sci.chem, comp.graphics.visualisation, bionet.xtallography and sci.techniques.xtallography newsgroups. rasmol-2.7.6.0/ChangeLog/ChangeLog.6000077500000000000000000000262271336403434200167440ustar00rootroot00000000000000[05/05/95] RS render.c Corrected 16bit precision problem with cartoons on PCs and Macintoshes. These caused rounding errors in `ribbons'. [02/05/95] RS INSTALL Added additional build info for RasMac on the PowerPC using Metrowerks C++ v1.2. This requires additional files to v1.1. Special thanks to Graham Palmer. [03/04/95] RS pixutils.c pixutils.h render.c command.c Added the ability to display dashed "strands" ribbons. [03/04/95] RS render.c Modified the handling of the first and last residue in a chain to only extend to the alpha carbon except when the last residue is an arrow head. [27/03/95] RS render.c Fixed bug in cartoon representation when final residue in a chain is a beta-sheet. Improved "CalculateInten" performance. [27/03/95] RS rasmol.c Made several changes to rasmol.c to allow RasMol to compile with DEC C (on AXP and VAX) without /standard=vaxc. Special thanks to Martin Zinser. [26/03/95] RS render.c render.h pixutils.c pixutils.h command.c tokens.h Added the new representation "cartoon" which represents a protein as a Richardson-style cartoon. The width of the cartoon is given as a parameter, the depth of the ribbon and use of arrow heads may be changed using "set cartoon". [25/03/95] RS render.c command.c transfor.c molecule.h Changed the semantics of the "trace" command and added a new representation, "trace" which displays a cylindrical spline representation of "backbone". [22/03/95] RS render.c render.h command.c tokens.h transfor.c script.c Added the "Monitor" representation to RasMol as an dashed line between two atoms, optionally labelled by the distance between the atoms (the default). [16/03/95] Makefile Added comments about use of +O4 optimisation using HPUX 9.05 on the native PA-RISC compiler. Thanks to Richard Mathar. [13/03/95] RS outfile.c Implemented dashed lines in RasMol's vector PostScript output. This now includes the ability output of hbonds and ssbonds. [13/03/95] RS script.c Fixed bug when generating RasMol scripts caused by overlapping datum type masks. This caused errors with dashed vectors. [12/03/95] RS x11win.c Fixed a problem using scroll bar arrows to spin a molecule with three-button emulation on XFree (Linux and NetBSD). [07/03/95] RS render.c Improved performance of "isqrt" routine, the most frequently called function when rendering ribbons. [06/03/95] RS render.c Implemented the routine "InitialiseTables" to avoid using "isqrt". This drastically reduces the start-up time. [06/03/95] RS render.c Improved rendering of double & triple bonds. [03/03/95] RS command.c render.c render.h pixutils.c Added the ability to display double and triple bonds as two and three lines using the "set bonds true" command. [03/03/95] RS command.c tokens.h render.c transfor.c script.c rasmol.c Added the ability to display bonds and backbones as dashed lines using either the "dashes" command or the "dashes" parameter to the "wireframe" and "backbone" commands. [03/03/95] RS command.c Modified 'FetchFile' to display explicitly specified hydrogen bonds by default. [03/03/95] RS pixutils.c Improved quality of dashed lines. [02/03/95] RS render.c molecule.c transfor.c transfor.h Ported RasMol to compile under Borland's Turbo C/C++. This required rewrite of ClearBuffers to avoid "_fmemset" bug. [02/03/95] RS outfile.c outfile.h command.c tokens.h x11win.c rasmol.c Added support for Silicon Graphics' IRIS RGB format image files for both 8 and 32bit versions, "write iris ". [01/03/95] RS outfile.c Tidied up many of the image file output routines. [28/02/95] RS molecule.h abstree.c abstree.h Improved handling of RNA bases and conversion of non-standard nucleotide atom names. Thanks to Hans Hoppe. [17/02/95] RS molecule.c Finally implemented internal to cartesian co-ordinate conversion for MOPAC internal input files. Very special thanks to Klaus-Peter Gulden. [16/02/95] RS molecule.c Added detection of MOPAC file types, and added support for MOPAC cartesian co-ordinate input files. [15/02/95] RS molecule.c Added support for reading MOPAC output files including charge information (provided the job doesn't use the "NOXYZ" keyword as an option). [14/02/95] RS render.c Added "X", "Y" and "Z" axes labels to the "set axes on" command. [13/02/95] RS render.c render.h command.c Implemented the "set picking centre" command to allow the centre of rotation to be selected by clicking on an atom. [10/02/95] RS render.c render.h pixutils.c pixutils.h command.c tokens.h Started adding more support for RasMol stereo viewing. Stereo is enabled by either "stereo on" or "set stereo on". [10/02/95] RS pixutils.c Improved performance of function DisplayString avoiding clipping and reduced intensity of atom labels. [09/02/95] RS abstree.c Implemented function 'CalcTorsion' for "set picking torsion". [06/02/95] RS render.c Increased the maximum sphere rendering radius within RasMol. This is the first step to producing high-resolution output. [02/02/95] RS abstree.c abstree.h command.c tokens.h Added support for selecting individual models in "nmrpdb" files, either use "model=25" property or expression "::25". RasMol also now allows chains to be specified ":a" and ":1". [01/02/95] RS outfile.c Modified the vector Postscript output routines to saturate sphere colouring following "set ambient 100". [23/01/95] RS abstree.c Added the "%m" label format specifier for amino acid codes. [20/01/95] RS render.c render.h rasmol.c x11win.c Added the menu option "Labels" to RasMol for easy labelling. Improved internal label handling. [20/01/95] RS abstree.c Made functions CalcAngle and CalcDistance more robust. [18/01/95] RS transfor.c transfor.h command.c command.h Modified the RasMol "restrict" command to disable the display of backbone, ribbons and strand representations. Labels?? [18/01/95] RS script.c Corrected bug in Kinemage format output that occurred when bonds were displayed in some chains but not in others. Also fixed potential problems with backbone DNA hydrogen bonds in Kinemage files. Thanks to Piotr Zimniak. [18/01/95] RS command.c render.c x11win.c rasmac.c raswin.c abstree. Added the options "distance", "angle" and "torsion" to the RasMol "set picking" command to inspect geometry. [17/01/95] RS command.c tokens.h render.c render.h Added the RasMol command "set picking" with options "none", "ident" (default) and "label". The final option toggles the display of atom labels on the picked atom. [13/01/95] RS command.c Added the "set write" command to allow "write" and "save" commands to work from the command line. [13/01/95] RS command.c tokens.h x11win.c Added "refresh" command to update screen from script file. [12/01/95] RS render.c Modified DrawRibbon to use divisons rather than right shifts. This corrects problems on Convex. Thanks to Andy Quick. [06/01/95] RS molecule.h molecule.c abstree.c render.c transfor.c Modified the "Atom" structure definition to contain atomic number, this allowed correct determination of Brookhaven NAD and CoenzymeA elements by changing GetElemNumber(). [16/12/94] RS raswin.c raswin.rc raswin.idm rasmac.c Modified the menu ogranisation of RasWin to include an Edit menu containing "Select All" and a "Print SetUp..." option. [16/12/94] RS molecule.c Corrected bug reading CHARMm format files that sometimes placed different residues in separate chains. Thanks to Stefan Fischer. [15/12/94] RS script.c Fixed bug in WriteMolScriptFile that occasionally resulted in all residues additionally being displayed as coil. [13/12/94] RS molecule.c molecule.h command.c rasmol.c raswin.c Added the "nmrpdb" file format to allow all NMR conformations to be loaded into RasMol into different `models'. [08/12/94] RS command.c Corrected a bug in command.c that resulted in an error if a label string wasn't placed between string terminators. [08/12/94] RS rasmol.c Corrected bug in RasMol performance profiling routines. [08/12/94] RS x11win.c Improved support for monochrome X. The improved performance algorithm now performs bidirectional error diffusion and correctly handles Black/White bit variations (e.g NEC & SUN). [30/11/94] RS molecule.c Modified LoadAlchemyMolecule and ConnectAtoms to enable hydrogen bonding to be specified in Alchemy format files. Fixed bug with bond types. Thanks to Chris Wilson. [30/11/94] RS outfile.c Changed the creator and file type of PostScript files on the Mac to 'vgrd' and 'TEXT' respectively. This enables printing by Apple's PostScript utility. Thanks to Tom Jovin. [29/11/94] RS x11win.c Added support for Monochrome only X Windows displays by dithering 8bit images before calling XPutImage. The current error term diffusion algorithm may have to be improved for wireframes and dot surfaces. Thanks to Cheuk-san Edward Wang. [28/11/94] RS molecule.c Made several changes to RasMol to account for unconventional atom naming in PDB files, such as strange hydrogens 'HD', 'HG' and 'HH' and cysteine sulphurs ' SB1'. Thanks to Bruce Livett. [28/11/94] RS rasmol.doc Added "primitives" to the keyword list in the on-line help documentation to solve xref `bug'. Thanks to Steve Brenner. [21/11/94] RS molecule.c Changed the handling of PDB residue synonyms to make name comparison more efficient. Added synonyms for standard nucleic acids. Thanks to Hans Hoppe. [21/11/94] RS rasmol.c Corrected problem with the static forward declaration of HandleEvents that caused problems on IRIX 4.0 compilers. Thanks to Noham Weinberg. [16/11/94] RS rasmol.c command.c Implemented the "Save As..." option on the File Menu in the UNIX version of RasMol. Thanks to Henry Rzepa. [11/11/94] RS molecule.c Added the ability to read in connectivity records from columns 32 and 37 of PDB's CONECT records. These are used by some programs for heavy elements instead of hbonds! [10/11/94] RS abstree.h Corrected errors in the covalent radii of several of the heavy elements in the periodic table. [08/11/94] RS molecule.c Corrected a bug in FindSybylResNo that resulted in the wrong atom types being found in Mol2 files. Thanks to Jim Bentley. [08/11/94] RS rasmol.h outfile.c Corrected problem with undefined _fstricmp in raswin.c and funtion WriteIRISFile under Windows NT. Thanks to Pedro Mendes. [08/11/94] RS descrip.mms Corrected several typos. Thanks to Ulrich Schmitt. [08/11/94] RS render.c script.c Fixed bug in RasMol that resulted in a division by zero when "set unitcell on", but the PDB file contains no crystal unit cell information. Thanks to Arne Eofsson. [01/11/94] RS pixutils.c Corrected bug in routines SolidRibbon and StrandRibbon that didn't specify __far pointers to Knots despite the defintion in pixutils.h. Announced RasWin version 2.5.1! [28/10/94] RS !Announced the public release of RasMol, RasMac and RasWin version 2.5, available by anonymous FTP from ftp.dcs.ed.ac.uk [129.215.160.5] in the directory /pub/rasmol. The announcement was made in bionet.software, bionet.announce, sci.bio, sci.chem, comp.graphics.visualisation, bionet.xtallography and sci.techniques.xtallography newsgroups. rasmol-2.7.6.0/ChangeLog/ChangeLog.7000077500000000000000000000072011336403434200167340ustar00rootroot00000000000000[10/10/96] RS render.c Fixed bug in ReSize screen that incorrectly set MaxZoom. This should match the code in InitialTransform(). Special Thanks to Tim Maffet. [10/10/96] RS pixutils.c Correct bug testing incorrect OutCode in routine ClipLine(). Special thanks to Tim Maffet. [07/10/96] RS raswin.c Changed the style and class of the command line window to allow it to be minimized in Windows 95. Thanks to Ken Davis. [30/09/96] RS render.c Fixed a bug displaying crystallographic unit cell. Very Special Thanks to Wei Dong [24/09/96] RS rasmol.c Add support for several command line options including "-width", "-height", "-noconnect" and "-port". Special thanks to Ryan Hung for the WidthxHeight code. [23/09/96] RS command.c Modified the FetchFile function to trap SIGPIPE when calling popen(3) to gunzip or decompress. Thanks to Guy Slater. [17/07/96] RS command.c Fixed a bug in RasWin under Windows 95 that prevents filenames from containing spaces. Thanks to Bob Long. [16/07/96] RS transfor.c Improved the implementation of ScaleColourMap that no longer uses floating point values. This fixes problems on IBM PC and improves performance. [16/07/96] RS command.c Add the "set sequence " command to RasMol and implemented "DescribeSequence" that controls whether "show sequence" displays three-letter or one-letter amino codes. [16/07/96] RS pixutils.c Fixed 16bit overflow problem when display polygons in RasWin in routines "DrawPolygon" and "ClipPolygon". [02/07/96] RS x11win.c Fixed a bug in RasMol that treated the SGI NumLock key as an Alt-modifier. Popping up menus when typing into the canvas window. Thanks to Andrew Leach and Ryan Smith. [01/07/96] RS rasmac.c Corrected problems in "OpenDialogHook" and "SaveDialogHook" that caused several problems including a system crash when running Symmantec Directory Assistance II. Special Thanks to Kevin E. Gilbert (for the patch) and Henry Rzepa (for discovering the problem). [07/05/96] RS command.c Corrected bug in "ExecuteSetCommand" that caused "set backfade" to always reset "set transparency" (a missing break statement). Special Thanks to Tim Maffett. [09/04/96] RS script.c Modified the generation of script files to fix a bug in writing the "colour axes" command to include commas. Special to Guy Slater. [29/03/96] RS script.c Modified the generation of script files to avoid writing "colour ribbons none" at each residue, which is the default. Thanks to Alan Lewis. [21/11/95] RS command.c Changed the conditions in FetchFile on when RasMol determines bonds itself to the condition "bonds < atoms-chains". This allows multiple connected fragments. Thanks to William Hart. [10/11/95] RS infile.c x11win.c Made several #ifdef VMS changes to allow RasMol to compile with VAX C. Thanks to Gail Schuman. [10/11/95] RS pixutils.h pixutils.c repres.c Changed the field names hx, hy and hz in structure Knot to to dx, dy and dz to avoid clash with predefined AIX macro hz. Thanks to Hiroki Morizono. [09/11/95] RS transfor.c Fixed bug in ApplyTransform() that caused RasMol to crash if all atoms have the same co-ordinates. Thanks to Guy Slater. [06/11/95] RS script.c Fixed bug in RasMol script generation that outputs the background colour before the zap command (which resets the background colour to black). Thanks to Niels Kristian Bech Jensen. [20/10/95] RS infile.c Fixed bug in RasMol CHARMm file format reader. RasMol now uses the standard PDB residue numbering in column 56, rather than the sequential numbering in column 5. Thanks to Milan Hodoscek rasmol-2.7.6.0/ChangeLog/ChangeLog.8000077500000000000000000000121441336403434200167370ustar00rootroot00000000000000[24/2/99] HJB Release of RasMol_2.6_CIF(Rev 2) at http://www/bernstein-plus-sons.com/software/rasmol and announce to mailing lists. [21/2/99] HJB cif.h Add prototypes of cif_make_handle, cif_read_file, cif_make_file, cif_save_character to avoid compiler warnings [21/2/99] HJB cif_ctonum.c Remove unneeded values.h [21/2/99] HJB cif_ctonum.h Correct prototype [21/2/99] HJB infile.c Add cif_ctonum.h, define LoadCIFMolecule prototype, initialize ch, add return to avoid compiler warnings. [21/2/99] HJB abstree.c, cif.c, cif_ctonum.c, command.c, infile.c, molecule.c Use string_case.h instead of for IBMPC, VMS and APPLEMAC. [21/2/99] HJB rasmol.h Update version, add some definitions from R. Sayle's 2.6.4 in preparation for 2.7.0. [21/2/99] HJB rasmac.c, rasmol.c, raswin.c Update reported date on startup. [21/2/99] HJB render.c Add cif_fract.h to avoid compiler warnings. [21/2/99] HJB string_case.c Replace garbled version, provide string_case.h. [21/2/99] HJB script.c Initialize first, last, radius, to avoid compiler warnings [21/2/99] HJB transfor.c Initialize min and max to avoid compiler warnings. [10/1/99] HJB Release of RasMol_2.6_CIF(Rev 1) at http://www.bernstein-plus-sons.com/software/rasmol and announce to mmCIF mailing list. [9/1/99] HJB cif.c Change toupper calls to ToUpper calls. [8/1/99] HJB command.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB infile.c Log requested bonds which cannot be made in NullBonds and report to users, add RightJustify to right-justify residue names, recognize _atom_site_disorder_group for small molecule alternate conformerse, recognize bonds which don't have either atom names or atom numbers. [8/1/99] HJB molecule.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB molecule.h Add argument to CreateMoleculeBonds to force zapping on connect, add NullBonds to log requested bonds which cannot be made. [8/1/99] HJB mswin31.c Use VERSION to construct window title. [8/1/99] HJB outfile.c Use VERSION to construct Postscript output file header. [8/1/99] HJB rasmac.c Use VERSION to report version on startup. [8/1/99] HJB rasmol.c Use VERSION to report version on startup. [8/1/99] HJB raswin.c Use VERSION to report version on startup. [8/1/99] HJB script.c Use VERSION to construct various output file headers. [8/1/99] HJB x11win.c Use VERSION to construct window title. [22/12/98] HJB Preliminary release of RasMol_2.6_CIF at http://www.bernstein-plus-sons.com/software/rasmol [19/12/98] HJB command.c correct handling of internal help files under windows, and allow for unix help files on a mac. [18/12/98] HJB Makefile.in, Imakefile Update for CIF support. [09/12/98] HJB infile.c Cummulative changes for fractional coordinates, CIF. [09/12/98] HJB command.c Changes for alt, model labels, colour schemes, CIF. [09/12/98] HJB molecule.h Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB molecule.c Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB x11win.c Update comments, menus and version text. [09/12/98] HJB mswin31.c Update comments, output file commentary. [09/12/98] HJB outfile.c Update comments, output file commentary. [09/12/98] HJB script.c Update comments, output file commentary. [09/12/98] HJB rasmol.c Update comments, output file commentary. [04/12/98] HJB pixutils.c Update comments, code to stripe bonds for alternate conformers. [04/12/98] HJB pixutils.h Update comments, protytpes to stripe bonds for alternate conformers. [04/12/98] HJB rasmac.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB raswin.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB tokens.h Update comments, tokens for alt, model colours. [04/12/98] HJB transfor.c Update comments, add code for alt, model colours. [04/12/98] HJB transfor.h Update comments, prototypes for alt, model colours. [23/11/98] HJB abstree.c Add code for %A, %M specifiers, divide u/l case. [22/11/98] HJB cif_fract.c New routine, derived from cif2pdb by H.J. Bernstein and F. C. Bernstein. [22/11/98] HJB cif_fract.h. New header for cif_fact.c. [22/11/98] HJB cif_stx.c New routine, derived from P. Ellis CBFlib parser. [23/11/98] HJB render.c Update comments, add code to stripe bonds for alternate conformers. [23/11/98] HJB repres.c Update comments, add code to stripe bonds for alternate conformers. [09/09/98] HJB cif_ctonum.c New routine, derived from ciftbx by S. R. Hall and H. J. Bernstein. [09/09/98] HJB cif_ctonum.h New header for cif_ctonum.c. [18/08/98] HJB cif.h New header for cif.c, derived from CBFlib by P. Ellis and H. J. Bernstein. [18/08/98] HJB cif.c New routine derived from CBFlib by P. Ellis and H. J. Bernstein. [14/08/98] HJB rasmol.c Added hooks for termio for Linux. These changes are similar to, but not identical to the FreeBSD hooks. See the linux conditionals. rasmol-2.7.6.0/ChangeLog/ChangeLog.9000066400000000000000000002513431336403434200167430ustar00rootroot00000000000000 RasMol 2.7.5 Molecular Graphics Visualisation Tool 13 June 2009 (rev. 17 July 2009) Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +---------------------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |----------------------+---------------------------------+------------------------------------| | Arne Mueller | RasMol 2.6x1 May 1998 | (c) Arne Mueller 1998 | |----------------------+---------------------------------+------------------------------------| | Gary Grossman and | RasMol 2.5-ucb November 1995 | (c) UC Regents/ModularCHEM | | Marco Molinaro | RasMol 2.6-ucb November 1996 | Consortium 1995, 1996 | |----------------------+---------------------------------+------------------------------------| | Philippe Valadon | RasTop 1.3 August 2000 | (c) Philippe Valadon 2000 | |----------------------+---------------------------------+------------------------------------| | Herbert J. Bernstein | RasMol 2.7.0 March 1999 | (c) Herbert J. Bernstein 1998-2008 | | | RasMol 2.7.1 June 1999 | | | | RasMol 2.7.1.1 January 2001 | | | | RasMol 2.7.2 August 2000 | | | | RasMol 2.7.2.1 April 2001 | | | | RasMol 2.7.2.1.1 January 2004 | | | | RasMol 2.7.3 February 2005 | | | | RasMol 2.7.3.1 Apr 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan 08 | | | | RasMol 2.7.4.2 Mar 08 | | | | RasMol 2.7.5 Jun 09 RasMol | | | | 2.7.5.1 Jul 09 | | +---------------------------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2009 ----------------------------------------------------------------------------------------- THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS ***** USE WITH CAUTION ****** ----------------------------------------------------------------------------------------- IMPORTANT This version is based directly on RasMol 2.7.4.2, RasMol 2.7.4.1, RasMol 2.7.4, RasMol 2.7.3.1, RasMol 2.7.3, RasMol 2.7.2.1.1 and on RasMol 2.7.2, on RasMol 2.7.1.1, on RasTop 1.3, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). This version of RasMol is not in the public domain, but it is given freely to the community in the hopes of advancing science. If you make changes, please make them in a responsible manner, and please offer us the opportunity to include those changes in future versions of RasMol. ----------------------------------------------------------------------------------------- Changes from RasMol 2.7.4.2 to RasMol 2.7.5 include: * Support for SBEVSL movie commands. * Support for Lee-Richards surface approximation by contouring pseudo-Gaussian electron densities. * Selection of atoms by proximity to map contours * Coloring of maps by the colors of neighboring atoms * Signficant improvements to the GTK version by Teemu Ikonen Changes to RasMol 2.7.4.2 to create RasMol 2.7.5.1: [18/07/2009] HJB .symlinks Update .symlinks to 2.7.5 [17/07/2009] HJB cif.c command.c raswin_install.nsi Windows port changes: Update NSIS installer script Change from mktemp to tmpfile and use rewind not freopen [17/07/2009] HJB rasmol.doc rasmol.hlp rasmol.html cif.c command.c rasmol.man rasmol.tex rasmol.vms raswin.rtf Update doc for 2.7.5, and fix some spacing [17/07/2009] HJB cif.c x11win.c Correct X11 file menu for more than 5 open files Correct cif_read_file CBFlib version to use a temporary file [16/07/2009] HJB rasmol_install.sh Correct reporting of font installs for Chinese.X and Japanese.X [14/07/2009] HJB transfor.c Fix missing scaling in new translate logic [12/07/2009] HJB command.c command.h tokens.c trnasfor.c transfor.h Preliminary movie play logic. [11/07/2009] HJB command.c Switch record templates to SSSSSS as per manual Fix a bug in defer symbol linking Report undefined symbols in calls to show defer symbol [10/07/2009] HJB Imakefile_base command.c Correct Imakefile_base Add defer/execute movie interaction [09/07/2009] HJB Imakefile_base rasmol_build_options.sh Provide new script, rasmol_build_options.sh to reconstruct new Imakefile from stable Imakefile_base [09/07/2009] HJB Imakefile rasmol.c Default Imakefile to use local copies of CQRLIB, CVECTOR, XFORMSLIB and CBFLIB. Change from use of fl_init to fl_initialize for xforms-1.0.91 [08/07/2009] HJB Imakefile abstree.c applemac.c cif.stx.tab.c cmndline.c command.c command.h graphics.h gtkwin.c multiple.c outfile.c rasmac.c rasmol.c rastxt.c raswin.c render.c repres.c transfor.c transfor.h wbrotate.c wbrotate.h x11win.c Partial changes for defer/execute command. Update versions of external files used in Makefile. Cleanup of varibables names for saving dial values. [04/07/2009] HJB command.c maps.c molecule.c pixutils.c rasmol.h repres.c transfor.c Clean up errors in map color atom command and remove use of polys with differing vertex colors by breaking up the triangles into monchrome subtriangles [02/07/2009] TPI molecule.c Add #define _GNU_SOURCE to get the correct definition of basename() [29/06/2009] HJB command.c Fix to map select atom add Add esd to map show for distances to surfaces and make code for distances to reentrant surfaces more accurate [25/06/2009] HJB Imakefile command.c molecule.c molecule.h Update to use of NearTree 2.1.2 Add code to report surface fit stats in map show [18/06/2009] HJB Imakefile build_MACOSX.sh build_all.sh command.c rasmol_install.sh tokens.c tokens.h Add 'add' and 'within' parameters to map select atoms command Also allow search radius to be specified [16/06/2009] HJB Imakefile Update Imakefile for use of installed packages [14/06/2009] HJB Imakefile Set up loads of necessary external packages from sourceforge [13/06/2009] HJB Imakefile applemac.c cmndline.c cmndline.h command.c graphics.h maps.h molecule.c molecule.h mswin31.c multiple.c rasmac.c tokens.c tokens.h transfor.c transfor.h x11win.c Integrate surface and movie code with gtk code [03/06/2009] TPI rasmol.c DisplayUsage(): Revert back to fputs [27/05/2009] TPI render.c Do not assume sizeof(Pixel) == sizeof(Long) Use variables of type Pixel consistently in buffer clearing functions. Remove version of ClearBuffers() which does not require memset(). [17/07/2009] TPI graphics.h add startup representation flags [17/07/2009] HJB rasmol.doc rasmol.html rasmol.man, Update manual to 2.7.5 [12/05/2009] TPI gtkwin.c Fix vte input problems by using vte input callback instead of g_io_watch. Various file open fixes to GTK version Fix setting of initial window size. Fix file open in GTK version: Copy the file name to global var DataFileName before calling FetchFile. Add file type filtering to GTK filechooser. Whitespace fixes. [12/05/2009] TPI rasmol.c Fix text output with VTE in GTK interface. [12/05/2009] TPI command.c command.h rasmol.c Refactor file opening code. Add support for opening more than one file from the command line. Simplify file opening code, remove globs and allow to open files with spaces and other 'special' characters. Fix reading files from stdin with '-' arg. [07/02/2009] HJB command.c command.h rasmac.c rasmol.c rastxt.c raswin.c tokens.c tokens.h transfor.c transfor.h Updates to enable the record mode to files. Use with caution, there are some problems with picking up ReDrawFlag on changes in appearance. Mouse motion helps to get past the glitch. [06/02/2009] HJB command.c command.h graphics.h gtkwinc. maps.c rasmac.c rasmol.c rastxt.c raswin.c tokens.c tokens.h transfor.c transfor.h First pass at SBEVSL movie-making commands [16/11/2008] HJB command.c maps.c Update to Lee-Richards approximation for probe of given probe radius with new logic for map spread 0; map scale off; so that set radius ; map resolution .67; map spread 0; map scale off; map generate surface produces a good surface approximation [20/05/2009] TPI molecule.c ReviseTitle(): If no identcode, use filename in the title [20/05/2009] TPI gtkwin.c multiple.c Update GTK molecule list when a molecule is picked gtkwin.c: set_gtk_open_file(); new function. UpdateGtkMoleculeList(); free allocated lists, reindent multiple.c: SelectMolecule(); call set_gtk_open_file() [20/05/2009] TPI gtkwin.c rasmol.c Fix recent files support in GTK version build_gtkmenu(): Set recent user sort type to most recently used. Display 30 recent files. Reindent. [20/05/2009] TPI printing-resolution.glade sizechooser.glade Remove useless response_id properties from glade files [18/05/2009] TPI gtkwin.c rasmol.c Really fix VTE output in GTK version. Stop using PTYs for terminal io with VTE. Don't touch the controlling terminal during init and reset. Make Delete key work and ignore unhandled terminal escape sequences. Use custom versions of RasMolExit and RasMolFatalExit in GTK version. Add some keyboard shortcuts to the GTK GUI. [18/05/2009] TPI gtkwin.c Change image export shortcut to C-X [14/05/2009] TPI rasmol_48x48.xpm Imakefile gtkwin.c Add an xpm icon for Rasmol. Set window icon in the GTK version. [13/05/2009] TPI command.c revert the filename globbing and extension handling code [15/02/2009] HJB rasmac.c rasmol.c raswin.c Clean up handling of ReDrawFlag for appearance changes [31/10/2008] HJB command.c maps.c First pass a Lee-Richards surface approximation for map generate with map resolution 1; map cale off; map level .5; map generate mesh Changes from RasMol 2.7.4.1 to RasMol 2.7.4.2 include: * Alignment of command line sizing and positioning options for Windows and X-Windows version. The command line options -height nnnn, -width nnnn, -xpos nnnn and -ypos nnnn may be used to set the size and position of the initial window. * Change of the encoding for Japanese messages and menus from SJIS to EUC-JP, and corrections to the fontset handling for Chinese and Japanese. Thanks to Mamoru Yamanishi for contributing the improved fontset logic. * Updates to the rasmol_install.sh and rasmol_run.sh scripts to support Chinese and Japanese using cxterm. * Optional use of GTK. Thanks to Teemu Ikonen for the new GTK code. Changes to RasMol 2.7.4 to create RasMol 2.7.4.1: [18/03/2008] HJB graphics.h mswin31.c rasmol.c rastxt.c raswin.c x11win.c Add global InitWidth, InitHeight, InitXPos, InitYPos to support common implementation of command line options -height nnnn -width nnnn -xpos nnnn -ypos nnnn to control initial window size and position [18/03/2008] HJB x11win.c Redo Japanese and Chinese fontset logic as per suggestion by Mamoru Yamanishi [18/03/2008] HJB Imakefile Allow use of old X locale. [18/03/2008] HJB langsel_unix.c Switch Japanese for unix from SJIS to EUC-JP, introducing langsel_unix.c [21/02/2008] TPI actionmenu.gtk egg-macros.h eggfileformatchooser.c eggfileformatchosser.h graphics.h gtkwin.c Imakefile multiple.c printing-resolution.glade rasmol.c sizechooser.glade transfor.c wbrotate.c Addition of GTK interface by T. Ikonen, including new routines actionmenu.gtk egg-macros.h eggfileformatchooser.c eggfileformatchosser.h gtkwin.c printing-resolution.glade sizechooser.glade Changes from RasMol 2.7.3 to RasMol 2.7.4.1 include: * Support for maps. * Message and menu translations for Russian, Bulgarian, Japanese and Chinese. Our thanks to G. Pozhvanov, G. Todorov, Nan Jia, Mamoru Yamanishi and Katajima Hajime. * Fix torsion angle calculation as per bug report and patch by Swati Jain. * Corrections by Ladislav Michnovic to port to more platforms. * Code to read remediated PDB entries as suggested by Huanwang Yang * Updated icons. * Extended export menus. Changes to RasMol 2.7.4 to create RasMol 2.7.4.1: [19/01/2008] HJB Release 2.7.4.1 created [18/01/2008] HJB command.c, maps.c, maps.h, molecule.c mswin31.c outfile.c outfile.h pixutils.c pixutils.h rasmac.c, repres.c Add LoadCCP4MapFile. Extend range of stereo angle to 60 degrees. Add GM notoggle command. Add code to avoid trying to reuse a zapped map. Increase default map resolution to 1 Angstrom. Change mapdata to void * and use memmove to allow multiple data types, add fields for number of grid divisions, map type, element size and element type. Add code to load and save maps in CBFlib format. Fix stereo. [16/01/2008] HJB vector.c wbrotate.c Fix multiple definitions of PI. [14/01/2008] LM infile.c Add include of string.h as per Ladislav Michnovic. [14/12/2008] HJB graphics.h Add buffers for slab and depth pixel-by-pixel cutoff values. [10/12/2007] GM langsel.c langsel.h languages/README.txt languages/genlanselall languages/langsel*.utf.c, tokens.c tokens.c Corrected japanese langsel encoding. It is now Shift_JIS.Added messages for NoToggle and ColourMode commands. Updated langsel README.txt. Add NoToggle and ColourMode commands [06/12/2008] GM command.h Add NoToggle and ColourMode variables. [25/11/2007] HJB cif_fract.c Rewrite calculation of matrix inverse. Changes to RasMol 2.7.3.1 to create RasMol 2.7.4: [19/11/2007] HJB Release 2.7.4 created [19/11/2007] HJB abstree.c abstree.h Break out element identification from GetElemNumber into GetElemDescrNumber. Fix torsion angle calculation as per bug report and patch by Swati Jain. [19/11/2007] HJB applemac.c Add code to make languages sticky. Add register and donate menu items, make languages sticky and launch browsers. [19/11/2007] HJB cif_fract.c Correct calculation of matrix transforming orthogonal to fractional coordinates and rewrite matrix transforming fractional to orthogonal. [19/11/2007] HJB command.c command.h Add code for map commands. Make CommandError accessible from other routines. Add Raster3D write/save option. Allow proberadius of 6 Angstroms. Add Bulgarian, Chinese, Japanese and Russian commands. Allow spacefill up to 12 Angstroms. Allow mirror and rotate suboptions on write/save. [19/11/2007] HJB font.h, graphics.h Allow access to font parameters and support info [19/11/2007] HJB Imakefile Add use of CBFlib [19/11/2007] HJB infile.c Make sensitive to PDB version to allow for handling of remediated files, based on changes suggested by Huanwang Yang of the RCSB PDB in April 2007. [19/11/2007] GT langsel.c languages/ langsel.c restructured to be generated from separate language files in the directory languages/ [19/11/2007] HJB molecule.c molecule.h Add atom type processing and DA, DC, DG, DT, DI for remediated PDB DNAs, based on changes suggested by Huanwang Yang of the RCSB PDB in April 2007. [19/11/2007] HJB multiple.c multiple.h Manage map data for multiple molecules. Increase the number of molecules from 5 to 15. Increase the number of characters in the name to 33 characters. [03/12/2006] HJB outfile.c Clean up compilation warnings in outfile.c [19/11/2007] HJB outfile.c outfile.h Add Raster3D support based on code by V. Stanev. Partial Vector PS map support. [19/11/2007] HJB pixutils.h Fix stereo of ribbons and map surfaces. Protect against duplicate definition of Knot struct. Make ClipPolygon accessible. [19/11/2007] HJB rasmac.c rasmac.h Increase terminal window to 132 characters. Add About dialog. Clean up maps on exit. Add support for Russian, Bulgarian, Chinese and Japonese. Add register and donate browser calls. Add G4 CPU type. Extend export file types. [19/11/2007] HJB RasMac.r Update icons to new style. Extend Export menu to BMP..., GIF..., IRIS RGB..., PPM..., Sun Raster, PostScript, PICT..., Vector PS ..., Molscript ..., Kinemage ..., POVRay 3 ..., VRML ..., Ramachandran ..., Raster3D ..., RasMol Script .... Extend Apple menu to About RasMol..., RasMol Help ..., Register ..., Donate .... [19/11/2007] HJB rasmol.c Update to release 2.7.4 with map support. [19/11/2007] HJB script.c script.h Add code to write out scripts for maps. [19/11/2007] HJB string_case.c string_case.h Fix case sensistive of last character comparison of strcasecmp and strncasecmp. Add str255casecmp, strcasestr. [19/11/2007] HJB tokens.c tokens.h Add tokens for Average (MeanTok), Bulgarian (BulgarianTok), Chinese (ChineseTok), Contour (ContourTok = LevelTok), Generate (GenerateTok), Japanese (JapaneseTok), Level (LevelTok = ContourTok), Map (MapTok), Mask (MaskTok), Mesh (WireframeTok), Mirror (MirrorTok), New (NewTok), Next (NextTok), R3D or Raster3D (Raster3DTok), Resolution (ResolutionTok), Spacing (SpacingTok), Spread (SpreadTok), Width (SpreadTok), [19/11/2007] HJB transfor.c transfor.h Add map point colouring routines, ColourPointAttrib and ColourPointPotential. [19/11/2007] HJB x11win.c Extend Export menu to BMP ..., GIF ..., IRIS RGB ..., PPM ..., Sun Raster, PostScript, PICT ..., Vector PS ..., Molscript ..., Kinemage ..., POVRay 3 ..., VRML ..., Ramachandran ..., Raster3D ..., RasMol Script .... Enable and extend Help menu to About RasMol..., User Manual..., Register..., Donate.... Set locale for each langauge and use fontsets. Use table of languages versus fonts in langsel. Add About splash screen and revise popup logic to handle it. Change text metrics to allow for Chineses and Japanese. Try to make lack of access to shared memory non-fatal. [03/10/2007] PK molecule.c "RasMol - " string added to the title of the window. [03/10/2007] PK multiple.c Window title is updated when different molecule is selected. [02/02/2007] HJB rasmol.c Remove // comments for AIX build. Fix signed length conflict [01/03/2007] GT rasmol.c Chinese version. [23/12/2006] HJB x11win.c Detect remote X server that does not share memory [29/12/2006] HJB rasmol.c x11win.c Update x11win.c and rasmol.c to add links to list of browsers and to kill About dialog when the menu bar is selected [29/12/2006] HJB rasmol_install.sh Update rasmol_install.sh to allow recompilation of fonts on install to handle openwin and other old systems that can't handle byte-swapped bdf files, and add enviroment variable RASMOL_NOSPAWN to suppress spawn in intermediate xterm from rasmol_run.sh. -- HJB [23/12/2006] HJB rasmol_install.sh, rasmol_run.sh scripts Add new rasmol_install.sh and rasmol_run.sh scripts [29/11/2006] HJB raswin.idm Fix missing raswin.idm in src. [29/11/2006] HJB rasmol.c Add missing include of sys/stat.h in rasmol.c [10/12/2006] HJB x11win.c Additional updates for linux build with Russian, cleaning up X11 font selection for CP1251 and recovering when fonts are missing. -- HJB [03/12/2006] HJB x11win.c Mods for about screen under Linux -- HJB [28/11/2006] HJB x11win.c Changes for Russian and About dialog in unix [20/10/2006] HJB wbrotate.c Localize " not found!" message in RemoveBond and CreateBondAxis [16/09/2006] HJB x11win.c rasmol.c Start of RasMol Russian Translation Project based on translations by Gregory A. Pozhvanov of Saint Petersburg State University. [11/02/2006] HJB script.c script.h Add mirror and rotate options for VRML. Changes from RasMol 2.7.2.1.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.3.1 include: * Adjustment to the mouse handling for a better, more natural feel. Our thanks to C. Chigbo for the suggestion. * Correction to cif.c for blanks after an initial quote mark. * Correction to mswin31.c to restore lost initializations of ZRange and DialValue[8..9]. * Modifications by Mamoru Yamanishi to Imakefile and rasmol.c to use xforms for GUI file open. This patch needs the opens source xforms 1.0.90 library by Steve Lamont. * Correction to molecule.c to correct input of xyz files. Thanks to Stuart Prescott. * Revision to CPK colors by C. Chigbo. The new colors are called CPKNEW. The current CPK colors remain available as CPK. * Correction to negative torsion angle monitors and to imprecise distance and angle monitors by C. Chigbo. This patch corrects the display of negative torsion angles caused by use of the unsigned short type, and correctys imprecise distance and angle displays. This extends the original patch which was just for torsion angles (torsion.patch). A side effect of this change is to limit the available range for distance monitors to approximately 327 AAngstroms. * Initial code for display of solid Lee-Richards molecular surfaces. This patch adds the basic code for display of Lee-Richards surfaces with a new Molecular Surface menu item, and surface molecule and surface solvent commands. * Corrections of ribbons 0, etc. commands by R. Chachra. With this patch, the wireframe 0, ribbon 0, cartoon 0, backbone 0, strands 0 and trace 0 commands work the same as these command with off instead of 0. Changes to RasMol 2.7.3 to create RasMol 2.7.3.1: [21/04/2006] HJB rasmol.h RasMac.r raswin.rc Update version to 2.7.3.1 [21/04/2006] CC abstree.c render.c repres.c repres.h Fix by Clarice Chigbo to improve accuracy of distance calculations by changing from Long to double. Report model number. Use Long instead of short for monitors. [15/12/2005] HJB x11win.c Fix mouse runaway by removing conflict of HeldStep and HeldButton variable name use. [16/07/2005] HJB abstree.c infile.c render.c Correct sign errors in use of ztrl Changes to RasMol 2.7.2.1.1 to create RasMol 2.7.3: [06/02/2005] HJB Release 2.7.3 created [21/01/2005] HJB molecule.c Correct XYZ input by capping atom types. Thanks to Stuart Prescott. [16/01/2005] HJB applemac.c, cmndline.c, command.c, command.h, infile.c, langsel.c, langsel.h, langsel_mac.c, molecule.c, molecule.h, mswin31.c, multiple.c, pixutils.c, pixutils.h, rasmac.c, rasmol.c, rastxt.c, raswin.c, render.c, render.h, repres.c, repres.h, tokens.c, tokens.h, transfor.h, x11win.c Base level of changes for Lee-Richards molecular surfaces. [12/01/2005] Clarice Chigbo repres.c, render.c, repres.h Correction to negative torsion angle monitors and to imprecise distance and angle monitors; limits the available range for distance monitors to approximately 327 Angstroms. [17/01/2005] Clarice Chigbo script.c Output CPKNEW in scripts [04/01/2005] Ricky Chachra command.c Fix to wireframe 0, ribbon 0, cartoon 0, backbone 0, strands 0 and trace 0 commands to work the same as these command with off instead of 0 [30/10/2004] Mamoru Yamanishi Imakefile, rasmol.c Used xforms to provide GUI for file open under X-windows [21/10/2004] Clarice Chigbo tokens.c, tokens.h Define CPKNEW token [20/10/2004] Clarice Chigbo transfor.c, transfor.h New CPK color table [26/04/2004] HJB cif.c correction to handling of blank immediately following initial quote mark. [26/04/2004] HJB vector.c correction to SubtractAtoms for bond rotation. Changes from RasMol 2.7.1 (the final reference release of RasMol 2.7.2) to RasMol 2.7.2.1.1 include: * Post release patches to command.c were included to fix the handling of load inline in the UCB multiple molecule environment. In addition conditional code controlled by STRICT was disabled to restore operation of load inline under windows. Thanks to Jan Reichert for pointing out these problems. Thanks to E. Martz for pointing out an error in the Spanish translation credits which has been corrected. Thanks to a report by Julien Hering, the omission of a prior fix to the MS Windows version was found and corrected on 7 May 2004. * Adaption of the multilingual mods from RasMol 2.7.1.1 into Rasmol 2.7.2.1. * Rewrite of the mouse handling and rotation logic to correct the problems in 2.7.2 and make the feel of 2.7.2.1 closer to that of RasMol 2.7.1. * Addition of French menus and messages * Addition of Italian menus and messages * Adoption of picking for selection of atoms, groups or chains from RasTop 1.3. * Adoption of backclipping from RasTop 1.3 * Adoption of shadepower command for glassy surfaces from RasTop 1.3 * Change of the menu stereo option to rotate cross-wall-none * Allow longer atom names (12 characters) in CIFs. * Incorporation of some of the code from the UCB RasMol variants. Out thanks to Eileen Lewis and Marco Molinaro for their cooperation in contributing the UCB Enhanced RasMol code for incorporation into the RasMol 2.7 series. * Code to represent bonds in and to alternate conformers with a narrowed portion in the middle of each bond. * An attempt to fix some of the chirality reversals in some of the output modes. * Fixes for some of the problems reported since the last release. Post-release changes to RasMol 2.7.2.1.1: [07/05/04] HJB mswin31.c restored lost fix for intialization of ZRange and DialValue[8..9] and rebuilt raswin.exe. Thanks to Julien Hering. [14/02/04] HJB pixutils.c remove static from declaration of ClipVector. [14/02/14] HJB cif_stx.c remove trailing characters from #endif. [03/02/04] HJB Makefile.in Change transfer to transfor in 2 dependencies. Thanks to R. Harlow. Changes to RasMol 2.7.2.1 to create RasMol 2.7.2.1.1: [26/01/04] HJB abstree.c Fix warning on sprintf calls with unused args, match long variables with %ld format descriptors. [26/01/04] HJB cif.c Add brackets to avoid compiler warnings on dangling elses. Fix cif_lex to parse 'O''' correctly. Change from WORD to CIFWORD to avoid conflict with windows.h. [26/01/04] HJB cif.h Change from WORD to CIFWORD to avoid conflict with windows.h. Add prototype for cif_free_handle. [26/01/04] HJB cif.stx.tab.c Change from WORD to CIFWORD to avoid conflict with windows.h. [26/01/04] HJB cif_ctonum.c Remove unused variable dndec [26/01/04] HJB cif_fract.c Remove unused variable kk [26/01/04] HJB cif_stx.c Change from WORD to CIFWORD to avoid conflict with windows.h. Add include of rasmol.h. [26/01/04] HJB command.c Initialize variables to avoid compiler warnings. Use %ld format for long variables. Fix RotMode == RotBond which should have been an assignment. Add parens on logical expressions. [26/01/04] HJB command.h Add prototypes for ResumePauseCommand, InterruptPauseCommand. [26/01/04] HJB graphics.h Add include of windows.h [26/01/04] HJB infile.c Removed unused ReadValue2. Add brackets to avoid compiler warnings on dangling elses. Initialize variables to avoid compiler warnings. [26/01/04] HJB langsel.c langsel_mac.c Add include of string.h [26/01/04] HJB molecule.c Add include of graphics.h. Change to %ld format for longs. Remove unused variables. Add brackets to avoid compiler warnings on dangling elses. [26/01/04] HJB molecule.h Add prototype of TestDisulphideBridge. [26/01/04] HJB multiple.c Fix reversed comment terminator. Add include of string.h. Add brackets to initializer to match structure. [26/01/04] HJB multiple.h Add prototype of ReRadius. [26/01/04] HJB outfile.c Initialize variables to avoid compiler warnings. Change to %ld for long. [26/01/04] HJB pixutils.c Initialize variables to avoid compiler warnings. Removed unused variables. [26/01/04] HJB pixutils.h Add prototypes of DrawTwinLine, ClipLine, ClipTwinLine, ClipDashLine, DrawTwinVector, ClipVector, ClipTwinVector, ClipDashVector. [26/01/04] HJB rasmol.c Add parens to avoid compiler warning. [26/01/04] HJB rasmol.h Set version and date. Add include of stdlib.h for malloc. [26/01/04] HJB render.c Change the handling of very long longs to avoid a compiler warning. Use %ld format for longs. [26/01/04] HJB repres.c Remove unused variables. Use %ld format for longs. Initialize variables to avoid compiler warnings. [26/01/04] HJB repres.h Add prototype of LoadDotsFile. [26/01/04] HJB script.c Add include of string.h. Use %ld format for longs. Initialize variables to avoid compiler warnings. Remove unused variables. Fix sign of trailing bits on VRML z coordinates. [26/01/04] HJB script.h Add prototype of WritePOVRay3File. [26/01/04] HJB tokens.h Add parens in definition of IsImageToken. [26/01/04] HJB transfor.c Add parens for logical expression. Remove unused variables. Initialize variables to avoid compiler warnings. [26/01/04] HJB transfor.h Add prototype of DefineShade, RMat2RV, RV2RMat. [26/01/04] HJB wbrotate.c Add include of cmndline.h. Remove unused variables. Initialize variables to avoid compiler warnings. Use %ld format for longs. Add value for a returns that need them. [26/01/04] HJB x11win.c Initialize variables to avoid compiler warnings. Add brackets to avoid compiler warnings on dangling elses. [14/04/02] HJB Imakefile Update to allow scripts to make multiple pixel depths by setting PIXELDEPTH to 8, 16 or 32 externally. Add default flags for various HP architectures. [13/04/02] HJB cif.c Reduce warnings by casting uses of size_t. [13/04/02] HJB cif_ctonum.c Reduce warnings by casting to int for pointers indptr-test. [13/04/02] HJB command.c Reduce warnings by explicit use of long (rather than Long) for fpos, and casting to size_t for comparisons, etc. [13/04/02] HJB infile.c In ProcessPDBBond, match types of srcatm and dstatom by changing from int to Long, casting to size_t for comparisons, etc. [13/04/02] HJB molecule.c Change MemSize from int to size_t. [13/04/02] HJB rasmol.c Change AdviseLen from int to size_t, change socket to xsocket, change __hpux to HPUX_LEGACY [13/04/02] HJB rasmol.h Add HPUX_LEGACY for old style hpux select. [13/04/02] HJB render.c Make test of sizeof(Long) > 4 conditional on not defining _LONGLONG. Make some changes from Long to long, etc. [13/04/02] HJB x11win.c Cast some pointer diffs to int, change some Long to long, etc. [29/06/01] HJB command.c Correct logic for inline load of a new molecule from data file treated as a script. [21/04/01] HJB all Fix credit for initial Spanish translation. Thanks to E. Martz. [19/04/01] HJB command.c Post release fix to handling of load inline in windows version due to problem with STRICT logic. Thanks to Jan Reichert for pointing out the problem. [18/04/01] HJB command.c Post release fix to handling of load inline in UCB multiple molecule environment. Thanks to Jan Reichert for pointing out the problem. Changes from RasMol 2.7.1.1 and 2.7.2 to create RasMol 2.7.2.1: [14/04/01] HJB script.c Correct error in writing scripts with partial use of spacefill. Thanks to Steven Vik for reporting the problem. [14/04/01] HJB rasmol.doc, itasmol2721.hlp, esrasmol.html Updated manuals for 2.7.2.1. [02/04/01] HJB abstree.c, abstree.h Increase space for atom names from 4 to 12 characters. [02/04/01] HJB applemac.c Add symbolic ZRange, add 2 dials. See [12/01/01] changes for langsel. [02/04/01] HJB cmndline.c, cmndline.h Reworked all exits on mouse motion processing to leave values in DialValues or WRot..., etc depending on RotMode. Made HeldButton a global for future reference. [02/04/01] HJB command.c, rasmol.c, rasmac.c, raswin.c Change stereo command to cycle cross-wall-none. [02/04/01] HJB command.c, script.c, transfor.c Rework output of rotation information. [02/04/01] HJB infile.c Increase limit on atom names for CIF from 4 to 12 characters. [02/04/01] HJB langsel.c langsel_mac.c Add French (thanks to Jean-Pierre Demailly ) and Italian (Giuseppe Martini and Giovanni Paolella with contributions by: A. Davassi, M. Masullo, C. Liotto, G. Paolella, G. Martini. Adapt to 2.7.2 menu structure. [02/04/01] HJB mswin31.c Removed "Printing Completed" message. [02/04/01] HJB multiple.c Save DotPtr to fix misplaced dots in multiple molecules. Save LastTX, LastTY, LastTZ, LocalRadius, ShiftS, XlateCen. Make "Insufficient memory" message be language dependent MsgStrs[StrMalloc] [02/04/01] HJB outfile.c, pixutils.c, repres.c Rework backclipping separating ZOffset from new DepthValue, define BitBack [02/04/01] HJB tokens.c Added the following tokens relative to 2.7.2, includes tokens added for 2.7.1.1: ASSE AxesTok ASSI AxesTok CADENA ChainTok CADENAS ChainTok CATENA ChainTok CATENE ChainTok COPY CopyTok DEPTH DepthTok DIBUJO CartoonTok DIBUJOS CartoonTok E AndTok EJE AxesTok EJES AxesTok ELANCE BondTok ELANCES BondTok ELICHE HelixTok ENGLISH EnglishTok ELICHE HelixTok ESQUELETO BackboneTok ETIQUETA LabelTok ETIQUETAS LabelTok ETICHETTA LabelTok ETICHETTE LabelTok FILODIFERRO WireframeTok FILDIFERRO WireframeTok FILI StrandsTok FRENCH FrenchTok GIRO TurnTok GIROS TurnTok GRUPO GroupTok GRUPPO GroupTok HEBRAS StrandsTok IMAGE ImageTok ITALIAN ItalianTok MOSTRAR DisplayTok NASTRO RibbonTok NASTRI RibbonTok PASTE PasteTok POSITION PositionTok RIEMPIMENTO SpacefillTok SALIR ExitTok SCHELETRO BackboneTok SELECTION SelectionTok SHADEPOWER ShadePowerTok SPANISH SpanishTok TODO AllTok TUTTO AllTok VIEW ViewTok VIGNETTA CartoonTok VISUALIZZA DisplayTok [02/04/01] HJB transfor.c Rework interaction of mouse, local rotation and world rotation to make horizontal mouse motion of individual molecule rotate horizontally even when outer world rotation creates a tilt. Restores incremental mouse motion effects similar to what was in effect for 2.7.1, but with world rotations. Reworked RasTop centering to restore 2.7.2 behavior -- defaults to center the new rotation on the screen. [02/04/01] HJB several Make dial indices symbolic. [02/04/01] HJB wbrotate.c, wbrotate.h Rework interaction of mouse and world rotation to make horizontal mouse motion of individual molecule rotate horizontally even when outer world rotation creates a tilt. Changes adopted from RasTop 1.3 in creating RasMol 2.7.2.1: Note: These mods do not reflect the complete source of RasTop 1.3. [31/01/00] PV command.c Added code for selecting atom areas with mouse: changed PickAtom() function name in PickAtoms(); changed PicAtome identifier in PickAtom; added function SelectArea() and DisplayArea(); added code for command "select view" [30/01/00] PV command.c Added command "select view" and corresponding code, which allows to select a part of a molecule based on screen display. [16/01/00] PV cmndline.c In PerformMouseFunc() corrected MM_CLIP to access clipping with the mouse, added MM_DEPT to access backclipping (depth) with the mouse. [16/01/00] PV transfor.h, transfor.c, token.h, token.c, script.c Added ShadePower in DefineColourMap(), which brings some interesting shade variations. Added ShadePowerTok and command "set shade x" with x between -20 to 20. [03/01/00] PV transfor.c Fixed bug (and modified) function Power() to handle Specpower [12/14/99] PV Added variables ShiftS and UseAutoDepthCue that adjust DepthCue with slabbing. [14/12/99] PV transform.c Added function CentreTransform() to either move the origin in the molecule or move the molecule to the origin (origin = True ). Added variables Cenx,y,z, which mesure distance centre-origin. [29/09/99] PV molecule.c Fixed bug in FindCisBonds() (no zeroing of last group cisbondflag); Added ability to convert triple bond to single (CreateBondOrder()) [24/09/99] PV cmndline.c Correlated mouse binding to global variable MouseMode. Removed EnableMenus(state==1) in ResetCommandLine(). Fixed mouse binding with INVERT on y values. Fixed bug on capture status on mouse-up. Added MM_PREV to mouse binding for deselection. Fixed INVERT on y value for mouseup. [21/09/99] PV command.c, render.h, render.c, transfor.h, transfor.c Added four new picking modes: select an atom: PickAtom; select a group: PickGroup; select a chain: PickChain; modify bonding/add multiple bonds: PickBond. Allowed picking parameter shift = -1 when Ctrl key is down to deselect an atom (a group, a chain) from the current selection. [Note by HJB 02/04/01 -- The UCB and 2.7.2 bond picking was used in 2.7.2.1 instead of the RasTop version] [22/09/99] PV abstree.h, abstree.c First step for saving atomsets & identifiers in RasMol scripts (SetSize to 100 and SymEntry and SymbolTable in header). [21/09/99] PV cif.h Fixed missing declaration of cif_parse in cif.h [21/09/99] PV cmndline.c In ProcessCharacter()) added ESC (0x1b) character to interrupt script pausing. [21/09/99] PV command.c Changed output for one-letter-code sequence in series of 50 characters with a space each subgroup of 10. [21/09/99] PV infile.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - explicited all conversions long to short in infile.c /*casting*/ [21/09/99] PV pixutils.c Compiling problems with RasMol 2.7.1 files (VisualC++ 5.0) - fixed casting in drawstar() and clipstar() in pixutils.c Set ARCSIZE to 32768 under MSWIN, allowing drawing cylinders with radii up to 250 RasMol Units. Current implementation gives a maximum of 75 RU at maximum zooming. Mac implementation should be verified. [14/07/99] PV abstree.c transfor.c (Adapted from RasTop 1.3) Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()). [14/07/99] PV abstree.c, transfor.c Added shortcuts for direct evaluations of atomsets (BuildAtomSet(), SelectZoneExpr()); gain up to 15 seconds of computer time on very large molecules. [10/07/99] PV cif.c Fixed memory allocation bug in cif_make_handle Changes from RasMol 2.7.1 to create RasMol 2.7.2: [28/08/00] HJB all Updates to comments, resources, etc for preliminary testing release. [21/08/00] HJB abstree.c, abstree.h Change type Atom to RAtom to avoid conflicts with X. Offset all uses of xorg, yorg, zorg databse entried with fxorg, fyorg, fzorg database entries for UCB bond rotation. Change char* strings to unsigned char* strings to allow for extra UCB Angstrom and degree symbols. [21/08/00] HJB applemac.c Change from use of toolbar settings to use of RotMode. Add new "Settings" menu. [21/08/00] HJB cmndline.c Adapt GSG code from UCB mods for mouse moves, to make the moves control bond rotation, molecule rotation, or world rotation, but change from use of toolbar settings to use of RotMode [21/08/00] HJB command.c Add new error message (ErrNoBond) for "Bond for rotation not picked". Add new parameter for alternate conformer bond waist radius. Adapt to fxorg, etc. offsets. Adapt GSG UCB pick bond tool bar button to a command line command. Add show centre, show rotation, show translation and show zoom commands. Add bond, unbond commands. Add rotate bond, rotate molecule, rotate all command. [21/08/00] HJB command.h Add space after "__huge" [21/08/00] HJB font.h Adapt GSG UCB mods characters for Angstrom and degree to be additional symbols, not repalcements. [21/08/00] HJB graphics.h Add new redraw flag, "RFRotBond" to signal that a bond rotation is involved, and add it to RFRotate, RFApply and RFInitial. Add ZRange. Move main X window definitions into this header to facilitate toolbar development. [21/08/00] HJB infile.c, infile.h Change all Atom types to RAtom. Add xorg, etc. offsets on all coordinate calauclations. Move GroupPool definition to header. [21/08/00] HJB molecule.h and all referring files Change type Atom to RAtom to avoid conflicts with X. Add fxorg, fyorg, fzorg database entries for UCB bond rotation offsets. [21/08/00] HJB multiple.c Remove all use of the toolbar, converting to menu. Detect last element of file name string. Update VarList for current variables. Change to ANSI C prototypes. Move revised DrawMoleculeList from GSG's UCB toolbar.c into multiple.c, but drop list only into MolName[]. [21/08/00] HJB wbrotate.c, wbrotate.h Remove all use of the toolbar, converting to menu. Change to ANSI C prototypes. Revise bond and world rotation logic to use full rotation, nor increment, for improved accuracy. Change Bond rotation logic to preserve nesting of bonds without changing the original coordinates. Add database of selected bonds and logic to add bonds on the fly and remove them. [21/08/00] HJB vector.c, vector.h Change to ANSI C prototypes. Replace Vector and Matrix with their array definitions for clarity. [27/02/00] HJB transfor.c, transfor.h Add alternate conformer bond radius to EnableWireFrame [23/02/00] HJB infile.c Fix *- for - typo in XYZ and MOL2 input of coordinates [23/02/00] HJB molecule.c Fix D2O to DOD mapping. Thanks to Brian W. Beck. [23/02/00] HJB pixutils.c New code for alternate conformer bonds. [23/02/00] HJN raswin.c Update WinMail entry to WINAPI [29/01/00] HJB molecule.c Comment out chain by chain reset of bonding to allow for het groups after TER at expense of slower bonding. [29/01/00] HJB mswin31.c Update printer logic for modern windows specs. [29/01/00] HJB rasmac.c Fix reference of monaco font. [15/07/99] HJB (for AR) raswin.c Add check for \r. Thanks for Andrew Raine. [15/07/99] RS raswin.c Add .ML2 and .SY2 extensions for Sybyl and MOL2. Changes adapted from UCB rasmol in creating RasMol 2.7.2: Note: These mods do not reflect the complete source of UCB RasMol. In particular toolbar.h and toolbar.c have not been used in this pass, and the full source of UCB RasMol has not yet been recovered. [30/11/95] GSG rasmac.c Hide command window. Add help screen menu logic. Add hooks to load multiple molecules. Add toolbar menu to Windows menu. Make mouse moves control bond rotation, molecule rotation or world rotation depending on tool bar button choices. Same for scroll bars. [29/11/95] GSG applemac.c Change default background for printing to white. Hook scroll bar H values to bond angle (BRotValue), molecule rotation angle (DialValue[1]) or world rotation angle (WRotValue[1]) depending on toolbar settings. Hook scroll bar V values to molecule rotation angle (DialValue[0]) or world rotation angle (WRotValue[0]) depending on tool bar settings. Allow file open when less than MAX_MOLECULES molecules. [21/08/00] GSG font.h Add characters for Angstrom and degree as replacements for vertical bar and tilde. [16/11/95] GSG render.c, render.h Add PickBond. Add hooks to draw multiple molecules. Automatically switch to the molecule of any picked atom. Add monitor for picked distance, angle or torsion angle. [14/11/95] GSG transfor.c Add hooks for bond rotation and global rotation. [14/11/95] GSG vector.c, vector.h, wbrotate.c, wbrotate.h New routines introduced with UCB mods to allow for bond rotations and global rotation. [14/11/95] GSG infile.c Add fxorg, fyorg, fxorg for MDL molecule input only. [14/11/95] GSG molecule.c, molecule.h Add fxorg, fyorg, fxorg and list of bonds to atom database for world and bond rotation. [11/11/95] GSG multiple.c, multiple.h New routine introduced with UCB mods to allow for multiple molecules. [10/11/95] GSG tokens.c,tokens.h Add MoleculeTok. [10/11/95] GSG repres.h Add flag for units to Monitors. [09/11/95] GSG command.c, command.h Add hooks for multiple molecules. Log background status to allow default white print background. Add molecule command. [09/11/95] GSG rasmol.c Add initialisation for multiple molecules. Changes from RasMol 2.7.1 to create RasMol 2.7.1.1: [21/01/01] FGR, HJB langsel.c, langsel_mac.c, mswin.c, applemac.c Installed translations for Edit menu on mac and PC provided by Fernando Gabriel Ranea. [17/01/01] FGR, HJB langsel.c, langsel_mac.c Corrections to translations by Fernando Gabriel Ranea, installed by HJB with revisions to menu bar accelerators. [12/01/01] HJB applemac.c Added include of langsel.h. Added routine ReWriteStr255 to rewrite menu bar items in place and tostr255 to convert other menu items strings to Pascal form for use in SetmenuItemText. Set up ReDrawWindow to refresh all menu strings and then redraw the menu bar. Note that the rewrite of the main menu bar is _very_ risky and may not survive system changes. [12/01/01] HJB command.c Added include of langsel.h. Remove redundant ErrorMsg array and Err... definitions. Change messages to reference MsgStrs. Add English and Spanish as commands calling SwitchLang. [12/01/01] HJB infile.c Fix coordinate typo in load of XYZ and Mol2 molecules. [12/01/01] HJB langsel.c, langsel_mac.c, langsel.h New routines to carry multi-lingual translations. Many thanks to Fernando Gabriel Ranea for the bulk of the Spanish translations, and for creating the initial Spanish version of RasMol 2.7.1. Note that langsel.c uses the ANSI character set, while lansel_mac.c uses the Macintosh character set. [12/01/01] HJB molecule.c Added include of langsel.h. Changed messages to reference MsgStrs. Refixed D2O misparse, which had been previously fixed. Mod had been lost. [12/01/01] HJB mswin31.c Added include of raswin.idm and langsel.h. Included partial update to printer logic. Added ReDrawWindow as rewrite of menus with ModifyMenu and RemoveMenu/AppendMenu calls. [12/01/01] HJB rasmac.c Added include of langsel.h. Added SwitchLang(English) calls for initialization to main routine. [12/01/01] HJB rasmol.c Add fix for broken math routines by referencing atan2. [12/01/01] HJB rasmol.h Added include of langsel.h. Added SwitchLang(English) calls for initialization to main routine. [12/01/01] HJB raswin.c Added include of langsel.h. Changed font of command window to ANSI character set. Changed most messages to reference MsgStrs. Add SwitchLang(English) calls for initialization to WinMain. [12/01/01] HJB x11win.c Restructured MenuItem and BarItem to make .text, .pos and .len indirect, so that they can be fetched from MsgStrs, MsgAuxl and MsgLens. The .pos field is used to specify the character offset of the acceleration key. The main menu bar may now have non-zero offsets. All the menu items have been changed to MsgStrs[StrM...] referecences, and added include of langsel.h. Added ReDrawWindow simply as a call to ReSizeWindow. This is overkill, but appropriate for these infrequent calls. [12/01/01] HJB tokens.h Added tokens EnglishTok and SpanishTok. [12/01/01] HJB graphics.h Added prototype of ReDrawWindow, a system-dependent call to be used after updating menus on language changes. [12/01/01] HJB cmndline.c Added include of langsel.h, changed prompts as follows: "PDB file name:" MsgStrs[StrPrmtPDB] "Image file name:" MsgStrs[StrPrmtImg] "Molecule file name:" MsgStrs[StrPrmtMol] [12/01/01] HJB tokens.c Added the following tokens: CADENA ChainTok CADENAS ChainTok DIBUJO CartoonTok DIBUJOS CartoonTok E AndTok EJE AxesTok EJES AxesTok ELANCE BondTok ELANCES BondTok ENGLISH EnglishTok ESQUELETO BackboneTok ETIQUETA LabelTok ETIQUETAS LabelTok GIRO TurnTok GIROS TurnTok GRUPO GroupTok HEBRAS StrandsTok MOSTRAR DisplayTok SALIR ExitTok SPANISH SpanishTok TODO AllTok [26/12/99] HJB mswin31.c Do not reset Voxel Data for each chain. [02/10/99] HJB molecule.c Update printer logic. Changes from RasMol 2.7.0 to RasMol 2.7.1.1 include: * Introduction of a multilingual structure for RasMol. * Population of messages and menu lists for English and Spanish. * Upgrade of some of the Windows printer logic * Correction of coordinate handling for Mol2 and XYZ coordinates * Fix to the parsing of D2O. * The ability to automatically mark non bonded atoms in wireframe and stick displays. Our thanks to R. Curtis Haltiwanger for suggesting this change. * The ability to use a proportionally spaced font and to draw labels with heavier strokes. Our thanks to Eric Martz for suggesting this change. * The ability to auto-recognize PDB vs. CIF and mmCIF datasets. * Extensive updating to the manual. Our thanks to William McClure, Margaret Wong, Eric Martz and Frances Bernstein. * Updating the canvas title with the PDB ID code and EXPDTA information, so models will be clearly distinguished from experimental data. Our thanks to Helen Berman for suggesting this change. * The ability to report coordinates. * Additions to the list of pre-defined colours. * Improved accuracy of coordinates in pseudo-PDB output. * Fixes to the centering logic. Changes from RasMol 2.7.0.1 to create RasMol 2.7.1: [15/07/99] HJB documentation Add Dunix binaries. Thanks to David Atkinson [06/07/99] HJB all Release 2.7.1 [05/07/99] HJB documentation Cut-off date for Release 2.7.1 documentation changes. [22/06/99] HJB all source Cut-off date for Release 2.7.1 code changes. [22/06/99] HJB command.c Save fact that a data file was loaded inline. Add processing for star command, all new options for bondmode [all | none | not bonded ] [22/06/99] HJB infile.c Update DataFileFormat after autorecognition. [22/06/99] HJB molecule.h Add MarkAtoms to hold new bondmode flags. [22/06/99] HJB pixutils.c, render.c Add code for new star command. [22/06/99] HJB script.c Add logic to write star command output. Report data loaded as CIF or as inline correctly. Warn users that inline data is not being written out. Check inversion of Y-axis on POVRAY3. Thanks to Curt Haltiwanger for suggesting marking non-bonded atoms on wireframe displays. [22/06/99] HJB transfor.c Add code for new star command, new bondmode options. [18/06/99] HJB pixutils.h, pixutils.c Change name of DisplayString to DisplayRasString to avoid a conflict with X libraries. Add FontWid array to hold character widths (FontSize for FS, FontSize/4 +1 + maximum x position for PS). Add FontStroke logic to write cylinders instead of lines when FontStroke is not zero. [18/06/99] HJB render.c Change name of DisplayString to DisplayRasString to avoid a conflict with X libraries. [18/06/99] HJB repres.c When FonstStroke is non-zero, don't offset character color by (ColourMask>>1), to allow room for color adjustments in cylinder drawing. [18/06/99] HJB script.c Add logic to write PS flag for proportional spacing on set fontsize, and logic to write set fontstroke n. [18/06/99] HJB tokens.c, tokens.h Add tokens for BlueTint (BlueTintTok), Brown (BrownTok), FontStroke (FontStrokeTok), FS (FSTok), Gold (GoldTok), Gray or Grey (GrayTok), GreenTint (GreenTintTok), HotPink (HotPinkTok), Pick as an alternative for Picking (PickingTok), Pink (PinkTok), PinkTint (PinktintTok), SeaGreen (SeaGreenTok), SkyBlue (SlyBlueTok), YellowTint (YellowTintTok) [13/06/99] HJB command.c Change processing of load inline command to work from the currently opened script, saving the file position. Accept HEADER and DATA_... as commands in a script, processing that line and all subsequent lines as a data file, unless a prior load inline command was already done [12/06/99] HJB infile.c When processing a PDB file, test for DATA_... until a non-comment, non-blank line is found. Revert to CIF processing if DATA_... is found. [11/06/99] HJB infile.c In PDB format input extract EXPDTA for Info.technique. In CIF format input accept _audit_block_code for the entry ID, _exptl.method, _diffrn_radiation.probe or _diffrn_radiation_probe for Info.technique. Preserve low order bits of coordinates in xtrl, yrtl, ztrl. On PDB output, report Info.technique in EXPDTA and reinsert low-order bits for coordinates. [10/06/99] HJB abstree.c Add code to report coordinates for show selected cordinates [10/06/99] HJB command.c Recognize new commands, picking coordinates, show selected cordinates. Update default title produced by title command. [10/06/99] HJB molecule.h Add new Info fields for date and technique. Extend identcode to 80 columns. Add CRD to Selection enum type. Add prototype for ReviseTitle. [10/06/99] HJB render.h, render.c Add code to report coordinates for picking coordinates, define PickCoord symbol. [10/06/99] HJB tokens.h, tokens.c Add code recognize COORD, COORDS, COORDINATE, COORDINATES for new CoordTok, DATA_... for CIFDataTok, HEADER for HeaderTok [09/06/99] HJB molecule.c Put PDB entry ID and EXPDTA info into canvas title, report EXPDTA data from Info.technique on reading file. [06/06/99] HJB infile.c Restore the origin on PDB and other outputs. [06/06/99] HJB script.c Change script output to include centering and change various coordinate outputs to restore origins the z-axis orientation. [06/06/99] HJB command.c Add command centre [CenX,CenY,CenZ] to center by offsets from centre of gravity. [03/06/99] HJB render.c Remove call to TranslateToCentre, hold centering in CenX, CenY and CenZ, decoupled from dials, add RFRotate to ReDrawFlag on centering. Thanks to Bohdan Schneider for pointing out the problems with centering. [03/06/99] HJB transfor.c Remove TranslateToCentre, remove processing of CenX, CenY and CenZ from dial values, and put it into computation of ptr->x,y,z Changes after release of RasMol_2.7.0.1: [27/04/99] HJB README.html, Changelog.html, INSTALL.html, manual Add navigation links at top and bottom of each page. Add links for gzipped versions of raswin.hlp, rasmol.hlp. Thanks to E. Martz and Kjeld Olesen. [27/04/99] HJB INSTALL.html, manual Replace empty copy of INSTALL.html in doc/, correct embedded html in manual. Thanks to Kurt Giles. Changes from RasMol_2.7.0 to create RasMol_2.7.0.1: [22/04/99] HJB Announce RasMol 2.7.0.1 on pdb-l@rcsb.org, rasmol@lists.umass.edu, mmciflist@ndbdev.rutgers.edu [11/04/99] HJB *.c, *.h Update all comment blocks for new version and date [11/04/99] HJB abstree.h Realign Pred... to agree with ...Tok to correct misaligned introduced by HJB (not AM) during merge of 2.6x1 into 2.7.0. [11/04/99] HJB tokens.h Fix definition of IsPredTok [09/04/99] HJB molecule,h Make residue identification case-insensitive. Changes from RasMol_2.6.4, RasMol2.6x1 and RasMol_2.6_CIF.2 to create RasMol_2.7.0: [30/03/99] HJB all Cleanup and release of version 2.7.0 [23/03/99] HJB abstree.c Add code to select on alternate conformers. Increase accuracy of torsion angle calculation. [23/03/99] HJB command.c, command.h Make InitHelpFile generally available, change to WriteString for reporting CisBondCutOff for use on mac, report models on show selected. [23/03/99] HJB rasmol.c, raswin.c, rasmac.c Add suggestion for help notice to initial text lines. [23/03/99] HJB script.c In order to support mac introduce WriteBuffer and change all fprintf(outFile, ... to WriteBuffer, provide code from fisipl for Ramachandran printer plot. Handle signs of torsion angles. Thanks to F. C. Bernstein. [23/03/99] HJB tokens.h, tokens.c Add RamPrintTok, RPP, RDF, etc., hook POVRAY3 to the new POVray code. [20/03/99] HJB *.h, *.c In general, the RasMol_2.6_CIF.2 version was used as a base and upgraded with the RasMol_2.6.4 changes. The exceptions are below [20/03/99] HJB infile.c Cell parameters are read with the double routine ReadDecValue from 2.6_CIF.2, rather than ReadValue2 from 2.6.4 Changes from RasMol_2.6 to create RasMol_2.6x1: [15/2/98] AM abstree.c, abstree.h Add PredCisBond, DescribeObj, CalcPhiAngle, CalcPsiAngle, CalcOmegaAngle, shift torsion angle calculations 180 degrees. [15/2/98] AM command.c Add FindCisBonds, CisBondCutOff, show of selected chains, groups, atoms, show and write of phi-psi angles [15/2/98] AM molecule.h, molecule.c Add CIS bond logic [15/2/98] AM rasmol.h, rasmol.c Add USE_FD_SET_TYPE option [15/2/98] AM script.h, script.c Add WritePhiPsiAngles, code for POV-Ray version 3 [15/2/98] AM tokens.h Add CisBondedTok, RamachanTok, CisAngleTok, PhiPsiTok, define PHIPSI, CISANGLE, RAMACHAN, CISBONDED Changes from RasMol_2.6 to create RasMol_2.6.4: [8/2/99] RS command.c, rasmol.c, scripts.c, rastxt.c, raswin.c rasmac.c Final fixup and release of version 2.6.4 [27/12/98] RS *.h, *.c Remove all non-ANSI-C prototypes and ensure use of ( void ) for empty argument lists. Upgrade all procedure delcarations. Convert to use of MSWIN. [27/12/98] RS abstree.c Redo torsion angel calculation. [27/12/98] RS applemac.c Convert to Apple's new routine names [27/12/98] RS cmndline.c, cmndline.h New routine for mouse, keyboard, dials [27/12/98] RS command.c, command.h Move routines for mouse, keyboard, dials to cmndline.c. Redo ParseColour. Reorganize command parsing [27/12/98] RS infile.c Change references to MMIO to MMIOLIB. Pass fp and buffer to FetchRecord as argument. Add ReadValue2, ProcessPDBBond, ProcessPDBUnitCell. Fix recognition of END. Use InvalidateCmndline and UnusedArgument. Write MODEL and ENDMDL records when appropriate [27/12/98] RS molecule.c Reorganize FindResNo as a character-oriented search tree Add Cache. [27/12/98] RS rasmac.c Convert to Apple's new routine names [27/12/98] RS rastxt.c New text-only main program [27/12/98] RS repres.c Add LabelTermnii [27/12/98] RS tranfor.c Add TranslateToCentre [27/12/98] RS transfor.h Reorganize the logic defining DefaultAmbient, making the default value 0.4 instead of 0.6, except for E&S, which is still .05. [27/12/98] RS tokens.c New routine for character-oriented search tree for tokens. [01/08/97] RS infile.c Decreased the maximum valid alpha carbon to alpha carbon distance to 4.2 Angstroms from 7.0 Angstroms. Thanks to Kostas Sfyrakis and Harren Jhoti. [15/04/97] RS molecule.c repres.c Fixed a bizarre feature in the OpenVMS compiler that complained about "a=*b" as "=*" operator is an obsoltete form and may not be portable. Special thanks to Remington Stone. [28/11/96] RS rasmol.h rasmol.c Several minor fixes to compile RasMol under VMS. Special thanks to Adam Ralph (and CCP4). Changes from RasMol_2.6_CIF(Rev 1) to create RasMol_2.6_CIF(Rev 2): [24/2/99] HJB Release of RasMol_2.6_CIF(Rev 2) at http://www/bernstein-plus-sons.com/software/rasmol and announce to mailing lists. [21/2/99] HJB cif.h Add prototypes of cif_make_handle, cif_read_file, cif_make_file, cif_save_character to avoid compiler warnings [21/2/99] HJB cif_ctonum.c Remove unneeded values.h [21/2/99] HJB cif_ctonum.h Correct prototype [21/2/99] HJB infile.c Add cif_ctonum.h, define LoadCIFMolecule prototype, initialize ch, add return to avoid compiler warnings. [21/2/99] HJB abstree.c, cif.c, cif_ctonum.c, command.c, infile.c, molecule.c Use string_case.h instead of for IBMPC, VMS and APPLEMAC. [21/2/99] HJB rasmol.h Update version, add some definitions from R. Sayle's 2.6.4 in preparation for 2.7.0. [21/2/99] HJB rasmac.c, rasmol.c, raswin.c Update reported date on startup. [21/2/99] HJB render.c Add cif_fract.h to avoid compiler warnings. [21/2/99] HJB string_case.c Replace garbled version, provide string_case.h. [21/2/99] HJB script.c Initialize first, last, radius, to avoid compiler warnings [21/2/99] HJB transfor.c Initialize min and max to avoid compiler warnings. [10/1/99] HJB Release of RasMol_2.6_CIF(Rev 1) at http://www.bernstein-plus-sons.com/software/rasmol and announce to mmCIF mailing list. [9/1/99] HJB cif.c Change toupper calls to ToUpper calls. [8/1/99] HJB command.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB infile.c Log requested bonds which cannot be made in NullBonds and report to users, add RightJustify to right-justify residue names, recognize _atom_site_disorder_group for small molecule alternate conformerse, recognize bonds which don't have either atom names or atom numbers. [8/1/99] HJB molecule.c Add argument to CreateMoleculeBonds to force zapping on connect. [8/1/99] HJB molecule.h Add argument to CreateMoleculeBonds to force zapping on connect, add NullBonds to log requested bonds which cannot be made. [8/1/99] HJB mswin31.c Use VERSION to construct window title. [8/1/99] HJB outfile.c Use VERSION to construct Postscript output file header. [8/1/99] HJB rasmac.c Use VERSION to report version on startup. [8/1/99] HJB rasmol.c Use VERSION to report version on startup. [8/1/99] HJB raswin.c Use VERSION to report version on startup. [8/1/99] HJB script.c Use VERSION to construct various output file headers. [8/1/99] HJB x11win.c Use VERSION to construct window title. Changes from RasMol_2.6 to create RasMol_2.6_CIF: [22/12/98] HJB Preliminary release of RasMol_2.6_CIF at http://www.bernstein-plus-sons.com/software/rasmol [19/12/98] HJB command.c correct handling of internal help files under windows, and allow for unix help files on a mac. [18/12/98] HJB Makefile.in, Imakefile Update for CIF support. [09/12/98] HJB infile.c Cummulative changes for fractional coordinates, CIF. [09/12/98] HJB command.c Changes for alt, model labels, colour schemes, CIF. [09/12/98] HJB molecule.h Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB molecule.c Cummulative changes for fractional coordinates, new colour schemes, CIF. [09/12/98] HJB x11win.c Update comments, menus and version text. [09/12/98] HJB mswin31.c Update comments, output file commentary. [09/12/98] HJB outfile.c Update comments, output file commentary. [09/12/98] HJB script.c Update comments, output file commentary. [09/12/98] HJB rasmol.c Update comments, output file commentary. [04/12/98] HJB pixutils.c Update comments, code to stripe bonds for alternate conformers. [04/12/98] HJB pixutils.h Update comments, protytpes to stripe bonds for alternate conformers. [04/12/98] HJB rasmac.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB raswin.c Update comments, adjust code for current Metrowerks compiler. [04/12/98] HJB tokens.h Update comments, tokens for alt, model colours. [04/12/98] HJB transfor.c Update comments, add code for alt, model colours. [04/12/98] HJB transfor.h Update comments, prototypes for alt, model colours. [23/11/98] HJB abstree.c Add code for %A, %M specifiers, divide u/l case. [22/11/98] HJB cif_fract.c New routine, derived from cif2pdb by H.J. Bernstein and F. C. Bernstein. [22/11/98] HJB cif_fract.h. New header for cif_fact.c. [22/11/98] HJB cif_stx.c New routine, derived from P. Ellis CBFlib parser. [23/11/98] HJB render.c Update comments, add code to stripe bonds for alternate conformers. [23/11/98] HJB repres.c Update comments, add code to stripe bonds for alternate conformers. [09/09/98] HJB cif_ctonum.c New routine, derived from ciftbx by S. R. Hall and H. J. Bernstein. [09/09/98] HJB cif_ctonum.h New header for cif_ctonum.c. [18/08/98] HJB cif.h New header for cif.c, derived from CBFlib by P. Ellis and H. J. Bernstein. [18/08/98] HJB cif.c New routine derived from CBFlib by P. Ellis and H. J. Bernstein. [14/08/98] HJB rasmol.c Added hooks for termio for Linux. These changes are similar to, but not identical to the FreeBSD hooks. See the linux conditionals. -- H. J. Bernstein Other Changes The complete version 2 change history is in the directory ChangeLog ----------------------------------------------------------------------------------------- | OpenRasMol | Copying and Distribution | Contents | Installation Instructions | | Changes | Things To Do | Introduction | Source Code and Binaries | | RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File | | Donate to Support RasMol | Release README | Register your RasMol | ----------------------------------------------------------------------------------------- Updated 19 July 2009. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com References Visible links . http://www.iucr.org/iucr-top/welcome.html . http://www.iucr.org/iucr-top/cif/home.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html . http://www.openrasmol.org/ . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Copying . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Contents . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/INSTALL.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/ChangeLog.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/TODO.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Introduction . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#CodeAndBinaries . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/rasmol.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/esrasmol27.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/itrasmol.hlp . http://www.rasmol.org/donate.shtml . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html . http://www.rasmol.org/register.shtml . http://www.rasmol.org/software/RasMol_Latest_Windows_Installer.exe . http://www.rasmol.org/software/RasMol_Latest.tar.gz . http://www.rasmol.org/software/RasMol_Latest_Manual.html . http://www.rasmol.org/donate.shtml . http://www.rasmol.org/register.shtml . http://www.rasmol.org/software/RasMol_2.7.5_Windows_Installer.exe . http://www.rasmol.org/software/RasMol_2.7.5.tar.gz . http://www.rasmol.org/software/RasMol_2.7.5_Manual.html . http://www.rasmol.org/donate.shtml . http://www.rasmol.org/register.shtml . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/NOTICE.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/ChangeLog/ . http://www.openrasmol.org/ . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Copying . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Contents . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/INSTALL.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/ChangeLog.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/TODO.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#Introduction . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html#CodeAndBinaries . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/rasmol.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/esrasmol27.html . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/doc/itrasmol.hlp . http://www.rasmol.org/donate.shtml . file:///usr/public_ftp/yaya/software/rasmol-2.7.5-17Jul09/README.html . http://www.rasmol.org/register.shtml rasmol-2.7.6.0/GPL000066400000000000000000000431311336403434200135320ustar00rootroot00000000000000 GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. (Some other Free Software Foundation software is covered by the GNU Library General Public License instead.) You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for this service if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs; and that you know you can do these things. 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The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 1. 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If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision 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, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This 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 Library General Public License instead of this License. rasmol-2.7.6.0/INSTALL000066400000000000000000000620361336403434200142230ustar00rootroot00000000000000 Installation Instructions RasMol 2.7.5 Molecular Graphics Visualisation Tool 3 June 2009 (rev. 17 July 2009) Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |-------------------+----------------------+-----------------------------------| | Arne Mueller | RasMol 2.6x1 May | (c) Arne Mueller 1998 | | | 1998 | | |-------------------+----------------------+-----------------------------------| | Gary Grossman and | RasMol 2.5-ucb | (c) UC Regents/ModularCHEM | | Marco Molinaro | November 1995 | Consortium 1995, 1996 | | | RasMol 2.6-ucb | | | | November 1996 | | |-------------------+----------------------+-----------------------------------| | Philippe Valadon | RasTop 1.3 August | (c) Philippe Valadon 2000 | | | 2000 | | |-------------------+----------------------+-----------------------------------| | Herbert J. | RasMol 2.7.0 March | (c) Herbert J. Bernstein | | Bernstein | 1999 | 1998-2008 | | | RasMol 2.7.1 June | | | | 1999 | | | | RasMol 2.7.1.1 | | | | January 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2.1.1 | | | | January 2004 | | | | RasMol 2.7.3 | | | | February 2005 | | | | RasMol 2.7.3.1 Apr | | | | 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan | | | | 08 | | | | RasMol 2.7.4.2 Mar | | | | 08 | | | | RasMol 2.7.5 June | | | | 2009 | | | | RasMol 2.7.5.1 July | | | | 2009 | | +------------------------------------------------------------------------------+ RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations. The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen. and Incorporating Translations by +-----------------------------------------------------------------------------+ | Author | Item | Language | |--------------------------------------+--------------------------+-----------| | Isabel Servan Martinez, | 2.6 Manual | Spanish | | Jose Miguel Fernandez Fernandez | | | |--------------------------------------+--------------------------+-----------| | Jose Miguel Fernandez Fernandez | 2.7.1 Manual | Spanish | |--------------------------------------+--------------------------+-----------| | Fernando Gabriel Ranea | 2.7.1 menus and messages | Spanish | |--------------------------------------+--------------------------+-----------| | Jean-Pierre Demailly | 2.7.1 menus and messages | French | |--------------------------------------+--------------------------+-----------| | Giuseppe Martini, Giovanni Paolella, | 2.7.1 menus and messages | Italian | | A. Davassi, M. Masullo, C. Liotto | 2.7.1 help file | | |--------------------------------------+--------------------------+-----------| | G. Pozhvanov | 2.7.3 menus and messages | Russian | |--------------------------------------+--------------------------+-----------| | G. Todorov | 2.7.3 menus and messages | Bulgarian | |--------------------------------------+--------------------------+-----------| | Nan Jia, G. Todorov | 2.7.3 menus and messages | Chinese | |--------------------------------------+--------------------------+-----------| | Mamoru Yamanishi, Katajima Hajime | 2.7.3 menus and messages | Japanese | +-----------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2009 The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3. Documentation Last Updated 19 July 2009 Edited by Herbert J. Bernstein and Frances C. Bernstein Translations Thanks to the efforts of Jose Miguel Fernandez Fernandez (Departamento de Bioquimica y Biologia Molecular. Universidad de Granada. Espana (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traduccion espanola del manual de la version de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Servan Martinez y Jose Miguel Fernandez Fernandez. La actual traduccion del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por Jose Miguel Fernandez Fernandez. Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translation of menus and messages in March 2001. ---------------------------------------------------------------------- THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS ***** USE WITH CAUTION ****** ---------------------------------------------------------------------- IMPORTANT - Copying and Distribution This version is based directly on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol vesion 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). ---------------------------------------------------------------------- Obtaining RasMol v2.7.5 In order to install RasMol, you may start with a compiled binary or work from the source code. The complete source code and user documentation of RasMol 2.7.5 may be obtained from http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol. and by anonymous FTP at: ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz or on the web at: http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz As compiled version become available, they will be posted at http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol. To transfer by anonymous ftp, type "ftp ftp.bernstein-plus-sons.com" on the command line. Several seconds later you'll be prompted for a username. Use the username "anonymous" and when asked for a password enter your e-mail address. Once logged in, type the command "cd software/rasmol" to change the directory to /software/rasmol and then type "binary" to avoid corrupting the files during the transfer. For each file you wish to transfer, type "get " and when you've finished type "quit". If these files are subsequently transfered to other machines, please remember to transfer them in BINARY mode. The file sizes should be identical before and after the transfer. NOTE: The Mac uses the "carriage return" character to signify the end of a line, while UNIX machines use a "linefeed". If a file is transfered between these two machines in "ASCII" mode all such characters are exchanged, thereby corrupting the archive. Please ensure that you type the FTP command "binary" before you transfer the file, indicating that the file should be transfered without translation. If you wish to start from source code, you will need a RasMol source kit, and you may need one or more external packages that are not part of RasMol, but which are used by RasMol. To build/rebuild RasMol 2.7.5 on any platform, you'll need to transfer the following file: RasMol.tar.gz UNIX 'tar'ed 'gzip'ped archive containing the complete source code and documentation of the RasMol molecular graphics package. To unpack the file on a UNIX machine type the command "gunzip RasMol.tar.gz" and then the command "tar -xvf RasMol.tar" to extract the files in a subdirectory under the current directory. *** IMPORTANT CHANGE IN INSTALLATION INSTRUCTIONS FOR RELEASE 2.7.5 *** You will either need to have the following packages installed in your system, or to ensure that the indicated defines are at the start Imakefile: * http://downloads.sf.net/neartree/NearTree-2.1.3.tar.gz or #define NEARTREE_LOCAL * http://downloads.sf.net/cqrlib/CQRlib-1.0.3.tar.gz or #define CQRLIB_LOCAL http://http://downloads.sf.net/cvector/CVector-1.0.3.tar.gz or #define CVECTOR_LOCAL * http://download.savannah.gnu.org/releases-noredirect/xforms/xforms-1.0.91.tar.gz or #define XFORMSLIB_LOCAL * http://downloads.sf.net/cbflib/CBFlib-0.8.1.tar.gz or #define CBFLIB_LOCAL In addition, depending on what has already been installed on your system, you may need one or more of certain font kits. These packages are not part of RasMol and normally whould be obtained from their primary web sites, but, for convenience in installing RasMol, they have been gathered in the external_packages module in the CVS and as the External_Packages release on http://blondie.dowling.edu/projects/rasmol and http://www.sourceforge.net/projects/openrasmol. These font kits are snapshots of the versions in use at the time of the build of RasMol 2.7.5. The primary developer web site for each package should be consulted for the latest versions. Because these kits may not be the same as later, standard versions that are used by the system, as a whole, scripts in RasMol that use thses kits (especially font kits) assume that each kit has been unpacked to a directory _within_ the RasMol build directory, at the same level as the src directory. For RasMol release 2.7.5 the package snapshots other than the font kits have been replaced by the table of downloads listed above. For building for MS Windows, do not try to use Visual Studio. Use MINGW instead. You will need both an appropriate binary and a copy of rasmol.hlp for each system, and, under Windows, a copy of raswin.hlp for the WinHelp sub-system. On an SGI, rename the appropriate binary as rasmol and copy it to /usr/local/bin/rasmol (or to some appropriate location specified by the environment variable PATH) and copy rasmol.hlp to /usr/local/lib/rasmol/rasmol.hlp (or to the location indicated by the environment variable RASMOLPATH) ---------------------------------------------------------------------- Installing RasMol v2.7.5 UNIX X11: If you are using a precompiled binary, see the instructions that are provided with the binary kit. In general, the binary kits for unix provided directly by this project are tarballs of the $HOME/lib/RasMol_2_7_5 created by running the script in src/rasmol_install.sh. The MS windows kit is a NSIS installer to be double-clicked after downloading. 1. Fonts: Followling the instructions for your system, install whatever X11 font packages you need to the language variants of RasMol you intend to use. Almost all Unix variants come with the appropriate fonts for English, French, Spanish and Italian. There is an appropriate cyrillic font package, cyr-rfx-windows-1251-1.1, in external_packages. The Chinese and Japanese fonts in intlfonts-1.2.1.tar.gz in external_pakages seem to be satisfactory. 2. In the RasMol src directory, either * Note for 64 bit CPUs: If you are building RasMol for a 64-bit CPU with a compiler that has a 64-bit long data type, you must either use the build_all.sh script, or manually #define _LONGLONG in rasmol.h * Modify the #defines in the file rasmol.h (see below) Note: IBMPC should not be defined. * either * Use the script rasmol_build_options.sh to build a new Imakefile from Imakefile_base. The valid options are: {--help|-h} {--cbflib_local} {--cqrlib_local} {--cvector_local} {--neartree_local} {--xformslib_local} {--use_xformslib} {--use_gtk} {--pixeldepth=32} {--pixeldepth=16} {--pixeldepth=8} {--macosx_fink} or * Edit Imakefile to change the desired options by hand. Use of rasmol_build_options.sh is in general perferred * either * execute &npsp;xmkmf and * execute &npsp;make rasmol or * edit the script build_all.sh * execute build_all.sh to build as many variants of rasmol as possible. * A common problem is that SUN OpenWindows keeps its include files in the directory /usr/openwin/include/X11, hence the compiler directive -I/usr/openwin/include must be added to CFLAGS. * A common problem on IBM RS6000s running AIX is that the MIT shared memory extensions to X windows are in the library -lXextSam, hence this must be added to the LIBS lines in either the Makefile or Imakefile. MS Windows: If you are using a precompiled binary, follow the instructions that come with the binary, but in general, you either need to place raswin.exe, rasmol.hlp and raswin.hlp into the directory from which you will run, or you need to execute the installer program by double clicking it. If you are building from source, you will need MINGW, not visual studio. CodeWarrior version 9 can also be used. Macintosh under OSX: Follow the instructions for unix and run under the X11 system. A pre-edited version of the build_all.sh script called build_MACOSX.sh is provided. COMPILATION DIRECTIVES The file rasmol.h contains a number of #define directives that control the runtime behaviour of the program. The following directives may be defined or undefined to suite the local site. This determines whether RasMol will display and THIRTYTWOBIT produce 8bit, 16bit or 32(24) bit output. By default SIXTEENBIT the symbol EIGHTBIT is defined producing images with EIGHTBIT up to 256 colours. This symbol must be defined if IBMPC is defined. DIALBOX This enables the use of a dials box, that is connected using the X Window System XInput extension. This option requires that the program be compiled with the Xi and Xext libraries. Note: libXi is called libXinput on some old machines, so requires the compiler option -lXinput! MITSHM This option enables the use of the X Window System MIT shared memory extension. This enables images to be displayed faster when RasMol and the X11 server are running on the same host. This option requires the program be compiled with the Xext library. On IBM RS6000s runnning AIX, MITSHM also requires the XextSam library (which requires changing the Makefile or Imakefile). This is now enabled by default. This should be disabled on E&S ESV workstations as MITSHM support is not provided as standard. TERMIOS This directive enables the command line processing on UNIXs that support the termios terminal handling routines. By leaving this symbol undefined, RasMol omits the interactive command line interface. Undefining is not recommended! SOCKETS This directive enables the TCP/IP server functionality of RasMol to be enable. This enables other software to connect to a running RasMol. This should be undefined on machines not supporting BSD-style TCP/IP sockets (such as VMS). APPLEMAC This determines whether the program is to run on an Apple Macintosh or PowerMac. By default, this option is disabled. The Macintosh code may be compiled to be either EIGHTTBIT or THIRTYTWOBIT and will generate images effectively. IBMPC This determines whether the program is intended to run on an IBM PC or compatible. By default, this option is disabled. MSWIN This determines whether the program is intended to run on an IBM PC or compatible under MS Windows. By default, this option is disabled. PROFILE Defining PROFILE enables code to profile RasMol execution. XPROCARCH Defining XPROCARCH enables code for raswin that gets detailed information about the operating system and processor USE_UNAME Defining USE_UNAME enables code for rasmol under X11 that gets detailed information about the operating system and processor. USE_CBFLIB Defining USE_CBFLIB enables code t that depends on CBFLIB for map reading and writing. To summarise; A typical UNIX build: /* #define IBMPC */ /* #define MSWIN */ /* #define APPLEMAC */ #define X11WIN #define UNIX /* #define DIALBOX */ #define SOCKETS #define TERMIOS #define PROFILE #define MITSHM #define USE_UNAME #define USE_CBFLIB A typical Windows build: #define IBMPC #define MSWIN /* #define APPLEMAC */ /* #define X11WIN */ /* #define UNIX */ /* #define DIALBOX */ /* #define SOCKETS */ #define TERMIOS #define PROFILE #define MITSHM #define USE_CBFLIB A typical Macintosh classic build: /* #define IBMPC */ /* #define MSWIN */ #define APPLEMAC /* #define X11WIN */ /* #define UNIX */ /* #define DIALBOX */ #define SOCKETS #define TERMIOS #define PROFILE #define MITSHM /* #define USE_CBFLIB */ Any comments, suggestions or questions about this modified version should be directed to Herbert J. Bernstein at rasmol@bernstein-plus-sons.com. | OpenRasMol | Copying and Distribution | Contents | Installation Instructions | | Changes | Things To Do | Introduction | Source Code and Binaries | | RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File | | Donate to Support RasMol | Release README | Register your RasMol | ---------------------------------------------------------------------- Updated 19 July 2009. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com rasmol-2.7.6.0/INSTALL.html000077500000000000000000000616371336403434200151770ustar00rootroot00000000000000 RasMol V2.7.5 INSTALL [IUCr Home Page] [CIF Home Page] [RasMol]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Installation Instructions
RasMol 2.7.5

       RasMol       

Molecular Graphics Visualisation Tool
3 June 2009 (rev. 17 July 2009)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development
Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 June 2009
RasMol 2.7.5.1 July 2009
© Herbert J. Bernstein 1998-2008

RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 19 July 2009
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translation of menus and messages in March 2001.


THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS
***** USE WITH CAUTION ******


IMPORTANT - Copying and Distribution

This version is based directly on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol vesion 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


Obtaining RasMol v2.7.5

In order to install RasMol, you may start with a compiled binary or work from the source code.

The complete source code and user documentation of RasMol 2.7.5 may be obtained from http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol. and by anonymous FTP at:

ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz

or on the web at:

http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz

As compiled version become available, they will be posted at http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol.

To transfer by anonymous ftp, type "ftp ftp.bernstein-plus-sons.com" on the command line. Several seconds later you'll be prompted for a username. Use the username "anonymous" and when asked for a password enter your e-mail address. Once logged in, type the command "cd software/rasmol" to change the directory to /software/rasmol and then type "binary" to avoid corrupting the files during the transfer. For each file you wish to transfer, type "get <filename>" and when you've finished type "quit". If these files are subsequently transfered to other machines, please remember to transfer them in BINARY mode. The file sizes should be identical before and after the transfer.

NOTE: The Mac uses the "carriage return" character to signify the end of a line, while UNIX machines use a "linefeed". If a file is transfered between these two machines in "ASCII" mode all such characters are exchanged, thereby corrupting the archive. Please ensure that you type the FTP command "binary" before you transfer the file, indicating that the file should be transfered without translation.

If you wish to start from source code, you will need a RasMol source kit, and you may need one or more external packages that are not part of RasMol, but which are used by RasMol.

To build/rebuild RasMol 2.7.5 on any platform, you'll need to transfer the following file:

RasMol.tar.gzUNIX 'tar'ed 'gzip'ped archive containing the complete source code and documentation of the RasMol molecular graphics package.

To unpack the file on a UNIX machine type the command "gunzip RasMol.tar.gz" and then the command "tar -xvf RasMol.tar" to extract the files in a subdirectory under the current directory.

*** IMPORTANT CHANGE IN INSTALLATION INSTRUCTIONS FOR RELEASE 2.7.5 ***

You will either need to have the following packages installed in your system, or to ensure that the indicated defines are at the start Imakefile:

In addition, depending on what has already been installed on your system, you may need one or more of certain font kits. These packages are not part of RasMol and normally whould be obtained from their primary web sites, but, for convenience in installing RasMol, they have been gathered in the external_packages module in the CVS and as the External_Packages release on http://blondie.dowling.edu/projects/rasmol and http://www.sourceforge.net/projects/openrasmol.

These font kits are snapshots of the versions in use at the time of the build of RasMol 2.7.5. The primary developer web site for each package should be consulted for the latest versions. Because these kits may not be the same as later, standard versions that are used by the system, as a whole, scripts in RasMol that use thses kits (especially font kits) assume that each kit has been unpacked to a directory _within_ the RasMol build directory, at the same level as the src directory.

For RasMol release 2.7.5 the package snapshots other than the font kits have been replaced by the table of downloads listed above.

For building for MS Windows, do not try to use Visual Studio. Use MINGW instead.

You will need both an appropriate binary and a copy of rasmol.hlp for each system, and, under Windows, a copy of raswin.hlp for the WinHelp sub-system.

On an SGI, rename the appropriate binary as rasmol and copy it to /usr/local/bin/rasmol (or to some appropriate location specified by the environment variable PATH) and copy rasmol.hlp to /usr/local/lib/rasmol/rasmol.hlp (or to the location indicated by the environment variable RASMOLPATH)


Installing RasMol v2.7.5

UNIX X11:

If you are using a precompiled binary, see the instructions that are provided with the binary kit. In general, the binary kits for unix provided directly by this project are tarballs of the $HOME/lib/RasMol_2_7_5 created by running the script in src/rasmol_install.sh. The MS windows kit is a NSIS installer to be double-clicked after downloading.

  1. Fonts: Followling the instructions for your system, install whatever X11 font packages you need to the language variants of RasMol you intend to use. Almost all Unix variants come with the appropriate fonts for English, French, Spanish and Italian. There is an appropriate cyrillic font package, cyr-rfx-windows-1251-1.1, in external_packages. The Chinese and Japanese fonts in intlfonts-1.2.1.tar.gz in external_pakages seem to be satisfactory.
  2. In the RasMol src directory, either
    • Note for 64 bit CPUs: If you are building RasMol for a 64-bit CPU with a compiler that has a 64-bit long data type, you must either use the build_all.sh script, or manually

      #define _LONGLONG

      in rasmol.h

    • Modify the #defines in the file rasmol.h (see below) Note: IBMPC should not be defined.
    • either
      • Use the script rasmol_build_options.sh to build a new Imakefile from Imakefile_base. The valid options are:
        {--help|-h}
        {--cbflib_local}
        {--cqrlib_local}
        {--cvector_local}
        {--neartree_local}
        {--xformslib_local}
        {--use_xformslib}
        {--use_gtk}
        {--pixeldepth=32}
        {--pixeldepth=16}
        {--pixeldepth=8}
        {--macosx_fink}

        or

      • Edit Imakefile to change the desired options by hand. Use of rasmol_build_options.sh is in general perferred
    • either
      • execute
         &npsp;xmkmf
        and
      • execute
         &npsp;make rasmol
      or
      • edit the script build_all.sh
      • execute build_all.sh
      to build as many variants of rasmol as possible.
    • A common problem is that SUN OpenWindows keeps its include files in the directory /usr/openwin/include/X11, hence the compiler directive -I/usr/openwin/include must be added to CFLAGS.
    • A common problem on IBM RS6000s running AIX is that the MIT shared memory extensions to X windows are in the library -lXextSam, hence this must be added to the LIBS lines in either the Makefile or Imakefile.

MS Windows:

If you are using a precompiled binary, follow the instructions that come with the binary, but in general, you either need to place raswin.exe, rasmol.hlp and raswin.hlp into the directory from which you will run, or you need to execute the installer program by double clicking it.

If you are building from source, you will need MINGW, not visual studio. CodeWarrior version 9 can also be used.

Macintosh under OSX:

Follow the instructions for unix and run under the X11 system. A pre-edited version of the build_all.sh script called build_MACOSX.sh is provided.

COMPILATION DIRECTIVES

The file rasmol.h contains a number of #define directives that control the runtime behaviour of the program. The following directives may be defined or undefined to suite the local site.

THIRTYTWOBIT
SIXTEENBIT
EIGHTBIT
This determines whether RasMol will display and produce 8bit, 16bit or 32(24) bit output. By default the symbol EIGHTBIT is defined producing images with up to 256 colours. This symbol must be defined if IBMPC is defined.
DIALBOX This enables the use of a dials box, that is connected using the X Window System XInput extension. This option requires that the program be compiled with the Xi and Xext libraries. Note: libXi is called libXinput on some old machines, so requires the compiler option -lXinput!
MITSHM This option enables the use of the X Window System MIT shared memory extension. This enables images to be displayed faster when RasMol and the X11 server are running on the same host. This option requires the program be compiled with the Xext library. On IBM RS6000s runnning AIX, MITSHM also requires the XextSam library (which requires changing the Makefile or Imakefile). This is now enabled by default. This should be disabled on E&S ESV workstations as MITSHM support is not provided as standard.
TERMIOS This directive enables the command line processing on UNIXs that support the termios terminal handling routines. By leaving this symbol undefined, RasMol omits the interactive command line interface. Undefining is not recommended!
SOCKETS This directive enables the TCP/IP server functionality of RasMol to be enable. This enables other software to connect to a running RasMol. This should be undefined on machines not supporting BSD-style TCP/IP sockets (such as VMS).
APPLEMAC This determines whether the program is to run on an Apple Macintosh or PowerMac. By default, this option is disabled. The Macintosh code may be compiled to be either EIGHTTBIT or THIRTYTWOBIT and will generate images effectively.
IBMPC This determines whether the program is intended to run on an IBM PC or compatible. By default, this option is disabled.
MSWIN This determines whether the program is intended to run on an IBM PC or compatible under MS Windows. By default, this option is disabled.
PROFILE Defining PROFILE enables code to profile RasMol execution.
XPROCARCH Defining XPROCARCH enables code for raswin that gets detailed information about the operating system and processor
USE_UNAME Defining USE_UNAME enables code for rasmol under X11 that gets detailed information about the operating system and processor.
USE_CBFLIB Defining USE_CBFLIB enables code t that depends on CBFLIB for map reading and writing.

To summarise;

    A typical UNIX build:
         /* #define IBMPC        */
         /* #define MSWIN        */
         /* #define APPLEMAC     */
         #define X11WIN
         #define UNIX

         /* #define DIALBOX      */
         #define SOCKETS
         #define TERMIOS
         #define PROFILE
         #define MITSHM
         #define USE_UNAME
         #define USE_CBFLIB

    A typical Windows build:
        #define IBMPC
        #define MSWIN
        /* #define APPLEMAC      */
        /* #define X11WIN        */
        /* #define UNIX          */

        /* #define DIALBOX       */
        /* #define SOCKETS       */
        #define TERMIOS
        #define PROFILE
        #define MITSHM
        #define USE_CBFLIB

    A typical Macintosh classic build:
        /* #define IBMPC         */
        /* #define MSWIN         */
        #define APPLEMAC
        /* #define X11WIN        */
        /* #define UNIX          */

        /* #define DIALBOX       */
        #define SOCKETS
        #define TERMIOS
        #define PROFILE
        #define MITSHM
        /* #define USE_CBFLIB    */

Any comments, suggestions or questions about this modified version should be directed to Herbert J. Bernstein at rasmol@bernstein-plus-sons.com.

| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 19 July 2009.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
rasmol-2.7.6.0/NOTICE000077500000000000000000000751001336403434200140750ustar00rootroot00000000000000 COPYING This version is based directly on RasMol version 2.7.3. This version is based in large part on RasMol version 2.7.2.1.1, Rasmol version 2.7.2, RasMol version 2.7.1.1 and RasTop version 1.3 and indirectly on the RasMol 2.5-ucb and 2.6-ucb versions and version 2.6_CIF.2, RasMol 2.6x1 and RasMol_2.6.4. RasMol versions 2.7.3 and higher may be distributed under the terms of the GNU General Public License (the GPL), see http://www.gnu.org/licenses/gpl.txt or see below or type the command help GPL in RasMol or RasMol 2.7.3 may be distributed under the RASMOL license. 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If this is what you want to do, use the GNU Library General Public License instead of this License. =========================== GPL ENDS HERE ================================== OLD RasMol License (RASLIC) (Valid for versions of RasMol in the 2.7 series) ========================= RASLIC STARTS HERE =============================== If you do not use the GPL, the following license terms apply: RasMol License Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. Subject to your acceptance of the conditions stated above, and your respect for the terms and conditions stated in the notices below, if you are not going to make any modifications or create derived works, you are given permission to freely copy and distribute this package, provided you do the following: * 1. Either include the complete documentation, especially the file NOTICE, with what you distribute or provide a clear indication where people can get a copy of the documentation; and * 2. Give credit where credit is due citing the version and original authors properly; and * 3. Do not give anyone the impression that the original authors are providing a warranty of any kind. In addition, you may also modify this package and create derived works provided you do the following: * 4. Explain in your documentation how what you did differs from this version of RasMol; and * 5. Make your modified source code available. ========================== RASLIC ENDS HERE ================================ General Notice Creative endeavors depend on the lively exchange of ideas. There are laws and customs which establish rights and responsibilities for authors and the users of what authors create. This notice is not intended to prevent you from using the software and documents in this package, but to ensure that there are no misunderstandings about terms and conditions of such use. Please read the following notice carefully. If you do not understand any portion of this notice, please seek appropriate professional legal advice before making use of the software and documents included in this software package. In addition to whatever other steps you may be obliged to take to respect the intellectual property rights of the various parties involved, if you do make use of the software and documents in this package, please give credit where credit is due by citing this package, its authors and the URL or other source from which you obtained it, or equivalent primary references in the literature with the same authors. Some of the software and documents included within this software package are the intellectual property of various parties, and placement in this package does not in any way imply that any such rights have in any way been waived or diminished. With respect to any software or documents for which a copyright exists, ALL RIGHTS ARE RESERVED TO THE OWNERS OF SUCH COPYRIGHT. Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. ---------------------------------------------------------------------- RasMol 2.6 Notice Information in this document is subject to change without notice and does not represent a commitment on the part of the supplier. This package is sold/distributed subject to the condition that it shall not, by way of trade or otherwise, be lent, re-sold, hired out or otherwise circulated without the supplier's prior consent, in any form of packaging or cover other than that in which it was produced. No part of this manual or accompanying software may be reproduced, stored in a retrieval system on optical or magnetic disk, tape or any other medium, or transmitted in any form or by any means, electronic, mechanical, photocopying, recording or otherwise for any purpose other than the purchaser's personal use. This product is not to be used in the planning, construction, maintenance, operation or use of any nuclear facility nor the flight, navigation or communication of aircraft or ground support equipment. The author shall not be liable, in whole or in part, for any claims or damages arising from such use, including death, bancruptcy or outbreak of war. ---------------------------------------------------------------------- The IUCr Policy for the Protection and the Promotion of the STAR File and CIF Standards for Exchanging and Archiving Electronic Data Overview The Crystallographic Information File (CIF)[1] is a standard for information interchange promulgated by the International Union of Crystallography (IUCr). CIF (Hall, Allen & Brown, 1991) is the recommended method for submitting publications to Acta Crystallographica Section C and reports of crystal structure determinations to other sections of Acta Crystallographica and many other journals. The syntax of a CIF is a subset of the more general STAR File[2] format. The CIF and STAR File approaches are used increasingly in the structural sciences for data exchange and archiving, and are having a significant influence on these activities in other fields. Statement of intent The IUCr's interest in the STAR File is as a general data interchange standard for science, and its interest in the CIF, a conformant derivative of the STAR File, is as a concise data exchange and archival standard for crystallography and structural science. Protection of the standards To protect the STAR File and the CIF as standards for interchanging and archiving electronic data, the IUCr, on behalf of the scientific community, * holds the copyrights on the standards themselves, * owns the associated trademarks and service marks, and * holds a patent on the STAR File. These intellectual property rights relate solely to the interchange formats, not to the data contained therein, nor to the software used in the generation, access or manipulation of the data. Promotion of the standards The sole requirement that the IUCr, in its protective role, imposes on software purporting to process STAR File or CIF data is that the following conditions be met prior to sale or distribution. * Software claiming to read files written to either the STAR File or the CIF standard must be able to extract the pertinent data from a file conformant to the STAR File syntax, or the CIF syntax, respectively. * Software claiming to write files in either the STAR File, or the CIF, standard must produce files that are conformant to the STAR File syntax, or the CIF syntax, respectively. * Software claiming to read definitions from a specific data dictionary approved by the IUCr must be able to extract any pertinent definition which is conformant to the dictionary definition language (DDL)[3] associated with that dictionary. The IUCr, through its Committee on CIF Standards, will assist any developer to verify that software meets these conformance conditions. Glossary of terms [1] CIF: is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/index.html [2] STAR File: is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/star/index.html [3] DDL: is a language used in a data dictionary to define data items in terms of "attributes". Dictionaries currently approved by the IUCr, and the DDL versions used to construct these dictionaries, are listed at http://www.iucr.org/iucr-top/cif/spec/ddl/index.html Last modified: 30 September 2000 IUCr Policy Copyright (C) 2000 International Union of Crystallography ---------------------------------------------------------------------- CBFlib V0.1 Notice The following Diclaimer Notice applies to CBFlib V0.1, from which this code is in part is derived. * The items furnished herewith were developed under the sponsorship of the U.S. Government. Neither the U.S., nor the U.S. D.O.E., nor the Leland Stanford Junior University, nor their employees, makes any warranty, express or implied, or assumes any liability or responsibility for accuracy, completeness or usefulness of any information, apparatus, product or process disclosed, or represents that its use will not infringe privately-owned rights. Mention of any product, its manufacturer, or suppliers shall not, nor is it intended to, imply approval, disapproval, or fitness for any particular use. The U.S. and the University at all times retain the right to use and disseminate the furnished items for any purpose whatsoever. Notice 91 02 01 ---------------------------------------------------------------------- CIFPARSE Notice Portions of this software are loosely based on the CIFPARSE software package from the NDB at Rutgers university (see http://ndbserver.rutgers.edu/NDB/mmcif/software). CIFPARSE is part of the NDBQUERY application, a program component of the Nucleic Acid Database Project [ H. M. Berman, W. K. Olson, D. L. Beveridge, J. K. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). The Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759.], whose cooperation is gratefully acknowledged, especially in the form of design concepts created by J. Westbrook. Please be aware of the following notice in the CIFPARSE API: This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER PROPRIETARY RIGHT. | OpenRasMol | Copying and Distribution | Contents | Installation Instructions | | Changes | Things To Do | Introduction | Source Code and Binaries | | RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File | | Donate to Support RasMol | Release README | Register your RasMol | ---------------------------------------------------------------------- Updated 26 January 2008. yaya@bernstein-plus-sons.com rasmol-2.7.6.0/PROJECTS000077500000000000000000000066661336403434200143600ustar00rootroot00000000000000# File PROJECTS # RasMol2, Roger Sayle # Glaxo Research & Development # Last Modified 28/03/95 # Any person (university or company) wishing to help with any # of the projects described below, please e-mail the author at # "ras32425@ggr.co.uk". [A] Machine Independent ======================= [A1] Input Formats ------------------ [1] BioSym's .car format (including polymer extensions). [2] Macromodel format files. [3] Implement STAR file parser for mmCIF,MIF and MODEL files [3] Gaussian (z-matrix) files. [4] DayLight Chemical System's Thor data trees (.tdt) [5] Support for complex parsing of ASN.1 mmdb [A2] Chemistry/Biology Support ------------------------------ [1] Priestle-style Structure Smoothing [2] Define "cisproline" from Omega angles. [3] Crystallographic Symmetry operators. [4] Richardson's `typed' turn definitions (instead of DSSP) [5] "phi" & "psi" properties of amino acid residues. [6] "helix(3)" and "turn(2)" subtypes in expressions. [7] "set dielectric" parameter for potential surfaces. [8] Read default SSBOND from PDB file. [9] Determine charges using "Marselli-Gasteiger" [A3] Output Formats ------------------- [1] Persistance of Vision (POV) ray tracer format [2] Write out secondary structure to PDB files [3] Vector PostScript output of Ribbons (MolScript) [A5] Representations -------------------- [1] Flat Capped Cylinder Representation [2] Full `Connolly' Solvent Accessible Surface [3] Solid Polygonal Solvent Surfaces [like GRASP]. [4] Priestle "Ribbons" for alpha carbon only backbones. [5] Group (Bounding) Spheres Representation [6] Ortep Style thermal ellipsoid Graphics. [7] Solid `Extruded Ellipse' Representation (MIDAS & Ribbons) [A4] Rendering -------------- [1] Zaphod (Stereo) Mode Transformation [2] Red-Green Stereo line drawings [3] Improved Quality Cylinder Rendering [4] Shadow Casting from Cylinders (IA & Quadric). [5] Back Clipping/Slabbing Plane [6] Shadow Casting from (Ribbon/Surface) Polygons [A5] Misc. ---------- [1] Rewrite Manual and develop tutorial introduction. [2] RESIZE command to set resolution even in non-iteractive mode. [3] Increased support for MolScript & PDBregion expressions. [4] BSD `socket'-based Inter-process Communication (OML & Flex). [5] Optimise select expressions of the form "(atomno=%d) or (atomno=%d)" [B] Machine & OS Dependent ========================== [B1] UNIX & X11 Window System ----------------------------- [1] FileOpen and FileSave Dialog Boxes [2] X Windows Resource Database (XDefaults) [3] Graphics Tablet and Spaceball Input [4] X11's SGIFullScreenStereo Extension [5] Colour 85x67 Icon for 4Dwm on SGI Machines! [B2] MS-DOS & MS Windows 3.1 ---------------------------- [1] MS Windows WINDOWS.INI File Processing [2] DDE Transfer of Valuators [3] Develop 32/24bit graphics version of RasWin [B3] Apple Macintosh & PowerMac -------------------------------- [1] Select and Copy text from the command line. [2] Simple AppleEvents to ExecuteCommands. [3] Advanced AppleEvents to Transfer Data. [4] Initialisation [Preference?] File. [B4] VAX/AXP VMS ---------------- [1] Improved filename parsing and expansion! [2] Spawn process to uncompress files. [B5] Other Systems ------------------ [1] Acorn Archimedes (ARM) version for UK schools. [2] Commodore Amiga version (???). rasmol-2.7.6.0/RASLIC000066400000000000000000000060361336403434200140700ustar00rootroot00000000000000 Creative endeavors depend on the lively exchange of ideas. There are laws and customs which establish rights and responsibilities for authors and the users of what authors create. This notice is not intended to prevent you from using the software and documents in this package, but to ensure that there are no misunderstandings about terms and conditions of such use. Please read the following notice carefully. If you do not understand any portion of this notice, please seek appropriate professional legal advice before making use of the software and documents included in this software package. In addition to whatever other steps you may be obliged to take to respect the intellectual property rights of the various parties involved, if you do make use of the software and documents in this package, please give credit where credit is due by citing this package, its authors and the URL or other source from which you obtained it, or equivalent primary references in the literature with the same authors. Some of the software and documents included within this software package are the intellectual property of various parties, and placement in this package does not in any way imply that any such rights have in any way been waived or diminished. With respect to any software or documents for which a copyright exists, ALL RIGHTS ARE RESERVED TO THE OWNERS OF SUCH COPYRIGHT. Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. Subject to your acceptance of the conditions stated above, and your respect for the terms and conditions stated in the notices below, if you are not going to make any modifications or create derived works, you are given permission to freely copy and distribute this package, provided you do the following: * 1. Either include the complete documentation, especially the file NOTICE, with what you distribute or provide a clear indication where people can get a copy of the documentation; and * 2. Give credit where credit is due citing the version and original authors properly; and * 3. Do not give anyone the impression that the original authors are providing a warranty of any kind. In addition, you may also modify this package and create derived works provided you do the following: * 4. Explain in your documentation how what you did differs from this version of RasMol; and * 5. Make your modified source code available. rasmol-2.7.6.0/README.html000077500000000000000000000455271336403434200150260ustar00rootroot00000000000000 RasMol V2.7.5.2 README [IUCr Home Page] [CIF Home Page] [RasMol Manual]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

README
RasMol 2.7.5.2

       RasMol       

Molecular Graphics Visualisation Tool
3 June 2009 (rev. 13 May 2011)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 June 2009
RasMol 2.7.5.1 July 2009
RasMol 2.7.5.2 May 2011
© Herbert J. Bernstein 1998-2009

RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 14 May 2011
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translations of menus and messages in March 2001.


IMPORTANT - Copying and Distribution

This version is based directly on RasMol version 2.7.5.1, on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol version 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


Contents


Introduction

This posting is made to announce the release of RasMol version 2.7.5.2 This release is based on RasMol 2.7.5.1.

This is a final update to the 2.7.5 series before release of the 2.7.6 release candidates, correcting some minor bugs and speeding up surface renderings by use of NearTree 3.1. The version of CBFlib used has also been updated. The changes made between the 2.7.5.1 release of 23 July 2009 and the 2.7.5.2 release were:

  • Faster surface rendering by use of NearTree 3.1
  • Updates to GTK version from T. Ikonen
  • Use of CBFlib 0.9.2
  • Use of CQRlib 1.1.2
  • Minor bug fixes

The changes made between the 2.7.5 release candidate release of 17 July 2009 and the formal release on 23 July 2009 were:

  • Correction to the support for core CIF data file loads that was disabled in the move to CBFlib in place of the internal CIF support.
  • Correction to the CCP4 map read logic in the case of symmetry lines. Thanks to Marian Szebenyi for finding this bug.
  • Clarification to the install instructions for 64-bit unix systems. Thanks to Marian Szebenyi and Mark Diekhans for pointing out the lack of clarity.

The major changes from the 2.7.4.2 release to the 2.7.5 release include:

  • Support for SBEVSL movie commands.
  • Support for Lee-Richards surface approximation by contouring pseudo-Gaussian electron densities.
  • Selection of atoms by proximity to map contours
  • Coloring of maps by the colors of neighboring atoms
  • Significant improvements to the GTK version by Teemu Ikonen
The 2.7.4.2 release was based on RasMol 2.7.4 and RasMol 2.7.4.1 and RasMol 2.7.3.1, the final reference release for the 2.7.3 series. The changes from the 2.7.3.1 release to the 2.7.4.1 release included:
  • Support for maps.
  • Message and menu translations for Russian, Bulgarian, Japanese and Chinese. Our thanks to G. Pozhvanov, G. Todorov, Nan Jia, Mamoru Yamanishi and Katajima Hajime.
  • Fix torsion angle calculation as per bug report and patch by Swati Jain.
  • Corrections by Ladislav Michnovic to port to more platforms.
  • Code to read remediated PDB entries as suggested by Huanwang Yang
  • Updated icons.
  • Extended export menus.
For more detail on these and earlier changes, consult the openrasmol svn repository on sourceforge.

This version is available for MS Windows and various unix-systems. As binaries become available, they will be released on http://blondie.dowling.edu/projects/rasmol and http:/www.sourceforge.net/projects/openrasmol.

For installation instructions see "INSTALL".

For a list of open issues in this version, see "TODO".

RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The original program was been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structures Group at Glaxo Research and Development, Greenford, UK.

RasMol reads in molecular co-ordinate files in a number of formats and interactively displays the molecule on the screen in a variety of colour schemes and representations. Currently supported input file formats include Brookhaven Protein Databank (PDB), Tripos' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XMol XYZ format, CHARMm format, MOPAC format, CIF format and mmCIF format files. If connectivity information and/or secondary structure information is not contained in the file this is calculated automatically. The loaded molecule may be shown as wireframe, cylinder (drieding) stick bonds, alpha-carbon trace, spacefilling (CPK) spheres, macromolecular ribbons (either smooth shaded solid ribbons or parallel strands), hydrogen bonding and dot surface. Atoms may also be labelled with arbitrary text strings. Alternate conformers and multiple NMR models may be specially coloured and identified in atom labels. Different parts of the molecule may be displayed and coloured independently of the rest of the molecule or shown in different representations simultaneously. The space filling spheres can even be shadowed. The displayed molecule may be rotated, translated, zoomed, z-clipped (slabbed) interactively using either the mouse, the scroll bars, the command line or an attached dials box. RasMol can read a prepared list of commands from a `script' file (or via interprocess communication) to allow a given image or viewpoint to be restored quickly. RasMol can also create a script file containing the commands required to regenerate the current image. Finally the rendered image may be written out in a variety of formats including both raster and vector PostScript, GIF, PPM, BMP, PICT, Sun rasterfile or as a MolScript input script or Kinemage.

Versions of RasMol have run on a wide range of architectures and systems including SGI, sun4, sun3, sun386i, SGI, DEC, HP and E&S workstations, IBM RS/6000, Cray, Sequent, DEC Alpha (OSF/1, OpenVMS and Windows NT), IBM PC (under Microsoft Windows, Windows NT, OS/2, Linux, BSD386 and *BSD), Apple Macintosh (System 7.0 or later), PowerMac and VAX VMS (under DEC Windows). UNIX and VMS versions require an 8bit, 24bit or 32bit X Windows frame buffer (X11R4 or later). The X Windows version of RasMol provides optional support for a hardware dials box and accelerated shared memory rendering (via the XInput and MIT-SHM extensions) if available.

Reports of builds and/or problems on various platforms appreciated.


Source Code and Binaries

The complete source code and user documentation of RasMol 2.7.5.2 may be obtained http://www.sourceforge.net/projects/rasmol. and by anonymous FTP at:

ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz

or on the web at:

http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz

http://www.sourceforge.net/projects/rasmol.

Any comments, suggestions or questions about this modified version of RasMol should be directed to rasmol@bernstein-plus-sons.com.

| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol 2.7.1 Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 14 May 2011.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
rasmol-2.7.6.0/README.shtml000077500000000000000000000476131336403434200152070ustar00rootroot00000000000000 RasMol V2.7.5.2 README
[IUCr Home Page] [CIF Home Page] [RasMol Manual] Get RasMol at SourceForge.net. Fast, secure and Free Open Source software downloads
   
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| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

README
RasMol 2.7.5.2

       RasMol       

Molecular Graphics Visualisation Tool
3 June 2009 (rev. 13 May 2011)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 June 2009
RasMol 2.7.5.1 July 2009
RasMol 2.7.5.2 May 2011
© Herbert J. Bernstein 1998-2009

RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 14 May 2011
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translations of menus and messages in March 2001.


IMPORTANT - Copying and Distribution

This version is based directly on RasMol version 2.7.5.1, on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol version 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


Contents


Introduction

This posting is made to announce the release of RasMol version 2.7.5.2 This release is based on RasMol 2.7.5.1.

This is a final update to the 2.7.5 series before release of the 2.7.6 release candidates, correcting some minor bugs and speeding up surface renderings by use of NearTree 3.1. The version of CBFlib used has also been updated. The changes made between the 2.7.5.1 release of 23 July 2009 and the 2.7.5.2 release were:

  • Faster surface rendering by use of NearTree 3.1
  • Updates to GTK version from T. Ikonen
  • Use of CBFlib 0.9.2
  • Use of CQRlib 1.1.2
  • Minor bug fixes

The changes made between the 2.7.5 release candidate release of 17 July 2009 and the formal release on 23 July 2009 were:

  • Correction to the support for core CIF data file loads that was disabled in the move to CBFlib in place of the internal CIF support.
  • Correction to the CCP4 map read logic in the case of symmetry lines. Thanks to Marian Szebenyi for finding this bug.
  • Clarification to the install instructions for 64-bit unix systems. Thanks to Marian Szebenyi and Mark Diekhans for pointing out the lack of clarity.

The major changes from the 2.7.4.2 release to the 2.7.5 release include:

  • Support for SBEVSL movie commands.
  • Support for Lee-Richards surface approximation by contouring pseudo-Gaussian electron densities.
  • Selection of atoms by proximity to map contours
  • Coloring of maps by the colors of neighboring atoms
  • Significant improvements to the GTK version by Teemu Ikonen
The 2.7.4.2 release was based on RasMol 2.7.4 and RasMol 2.7.4.1 and RasMol 2.7.3.1, the final reference release for the 2.7.3 series. The changes from the 2.7.3.1 release to the 2.7.4.1 release included:
  • Support for maps.
  • Message and menu translations for Russian, Bulgarian, Japanese and Chinese. Our thanks to G. Pozhvanov, G. Todorov, Nan Jia, Mamoru Yamanishi and Katajima Hajime.
  • Fix torsion angle calculation as per bug report and patch by Swati Jain.
  • Corrections by Ladislav Michnovic to port to more platforms.
  • Code to read remediated PDB entries as suggested by Huanwang Yang
  • Updated icons.
  • Extended export menus.
For more detail on these and earlier changes, consult the openrasmol svn repository on sourceforge.

This version is available for MS Windows and various unix-systems. As binaries become available, they will be released on http://blondie.dowling.edu/projects/rasmol and http:/www.sourceforge.net/projects/openrasmol.

For installation instructions see "INSTALL".

For a list of open issues in this version, see "TODO".

RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The original program was been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structures Group at Glaxo Research and Development, Greenford, UK.

RasMol reads in molecular co-ordinate files in a number of formats and interactively displays the molecule on the screen in a variety of colour schemes and representations. Currently supported input file formats include Brookhaven Protein Databank (PDB), Tripos' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XMol XYZ format, CHARMm format, MOPAC format, CIF format and mmCIF format files. If connectivity information and/or secondary structure information is not contained in the file this is calculated automatically. The loaded molecule may be shown as wireframe, cylinder (drieding) stick bonds, alpha-carbon trace, spacefilling (CPK) spheres, macromolecular ribbons (either smooth shaded solid ribbons or parallel strands), hydrogen bonding and dot surface. Atoms may also be labelled with arbitrary text strings. Alternate conformers and multiple NMR models may be specially coloured and identified in atom labels. Different parts of the molecule may be displayed and coloured independently of the rest of the molecule or shown in different representations simultaneously. The space filling spheres can even be shadowed. The displayed molecule may be rotated, translated, zoomed, z-clipped (slabbed) interactively using either the mouse, the scroll bars, the command line or an attached dials box. RasMol can read a prepared list of commands from a `script' file (or via interprocess communication) to allow a given image or viewpoint to be restored quickly. RasMol can also create a script file containing the commands required to regenerate the current image. Finally the rendered image may be written out in a variety of formats including both raster and vector PostScript, GIF, PPM, BMP, PICT, Sun rasterfile or as a MolScript input script or Kinemage.

Versions of RasMol have run on a wide range of architectures and systems including SGI, sun4, sun3, sun386i, SGI, DEC, HP and E&S workstations, IBM RS/6000, Cray, Sequent, DEC Alpha (OSF/1, OpenVMS and Windows NT), IBM PC (under Microsoft Windows, Windows NT, OS/2, Linux, BSD386 and *BSD), Apple Macintosh (System 7.0 or later), PowerMac and VAX VMS (under DEC Windows). UNIX and VMS versions require an 8bit, 24bit or 32bit X Windows frame buffer (X11R4 or later). The X Windows version of RasMol provides optional support for a hardware dials box and accelerated shared memory rendering (via the XInput and MIT-SHM extensions) if available.

Reports of builds and/or problems on various platforms appreciated.


Source Code and Binaries

The complete source code and user documentation of RasMol 2.7.5.2 may be obtained http://www.sourceforge.net/projects/rasmol. and by anonymous FTP at:

ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz

or on the web at:

http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz

http://www.sourceforge.net/projects/rasmol.

Any comments, suggestions or questions about this modified version of RasMol should be directed to rasmol@bernstein-plus-sons.com.

| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol 2.7.1 Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 14 May 2011.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
rasmol-2.7.6.0/README.txt000066400000000000000000000446421336403434200146730ustar00rootroot00000000000000 README RasMol 2.7.5.2 * RasMol Latest Windows * RasMol 2.7.5.2 Windows Installer Installer * RasMol Latest Source * RasMol 2.7.5.2 Source Tarball RasMol Tarball * RasMol Latest Manual * RasMol 2.7.5 Manual * Donate to Support RasMol * Donate to Support RasMol * Register your RasMol * Register your RasMol Molecular Graphics Visualisation Tool 3 June 2009 (rev. 13 May 2011) Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |-------------------+----------------------+-----------------------------------| | Arne Mueller | RasMol 2.6x1 May | (c) Arne Mueller 1998 | | | 1998 | | |-------------------+----------------------+-----------------------------------| | Gary Grossman and | RasMol 2.5-ucb | (c) UC Regents/ModularCHEM | | Marco Molinaro | November 1995 | Consortium 1995, 1996 | | | RasMol 2.6-ucb | | | | November 1996 | | |-------------------+----------------------+-----------------------------------| | Philippe Valadon | RasTop 1.3 August | (c) Philippe Valadon 2000 | | | 2000 | | |-------------------+----------------------+-----------------------------------| | Herbert J. | RasMol 2.7.0 March | (c) Herbert J. Bernstein | | Bernstein | 1999 | 1998-2009 | | | RasMol 2.7.1 June | | | | 1999 | | | | RasMol 2.7.1.1 | | | | January 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2.1.1 | | | | January 2004 | | | | RasMol 2.7.3 | | | | February 2005 | | | | RasMol 2.7.3.1 Apr | | | | 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan | | | | 08 | | | | RasMol 2.7.4.2 Mar | | | | 08 | | | | RasMol 2.7.5 June | | | | 2009 | | | | RasMol 2.7.5.1 July | | | | 2009 | | | | RasMol 2.7.5.2 May | | | | 2011 | | +------------------------------------------------------------------------------+ RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations. The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen. and Incorporating Translations by +-----------------------------------------------------------------------------+ | Author | Item | Language | |--------------------------------------+--------------------------+-----------| | Isabel Servan Martinez, | 2.6 Manual | Spanish | | Jose Miguel Fernandez Fernandez | | | |--------------------------------------+--------------------------+-----------| | Jose Miguel Fernandez Fernandez | 2.7.1 Manual | Spanish | |--------------------------------------+--------------------------+-----------| | Fernando Gabriel Ranea | 2.7.1 menus and messages | Spanish | |--------------------------------------+--------------------------+-----------| | Jean-Pierre Demailly | 2.7.1 menus and messages | French | |--------------------------------------+--------------------------+-----------| | Giuseppe Martini, Giovanni Paolella, | 2.7.1 menus and messages | Italian | | A. Davassi, M. Masullo, C. Liotto | 2.7.1 help file | | |--------------------------------------+--------------------------+-----------| | G. Pozhvanov | 2.7.3 menus and messages | Russian | |--------------------------------------+--------------------------+-----------| | G. Todorov | 2.7.3 menus and messages | Bulgarian | |--------------------------------------+--------------------------+-----------| | Nan Jia, G. Todorov | 2.7.3 menus and messages | Chinese | |--------------------------------------+--------------------------+-----------| | Mamoru Yamanishi, Katajima Hajime | 2.7.3 menus and messages | Japanese | +-----------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2009 The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3. Documentation Last Updated 14 May 2011 Edited by Herbert J. Bernstein and Frances C. Bernstein Translations Thanks to the efforts of Jose Miguel Fernandez Fernandez (Departamento de Bioquimica y Biologia Molecular. Universidad de Granada. Espana (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traduccion espanola del manual de la version de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Servan Martinez y Jose Miguel Fernandez Fernandez. La actual traduccion del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por Jose Miguel Fernandez Fernandez. Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translations of menus and messages in March 2001. ---------------------------------------------------------------------- IMPORTANT - Copying and Distribution This version is based directly on RasMol version 2.7.5.1, on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol version 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). ---------------------------------------------------------------------- Contents * IMPORTANT - Copying and Distribution * Installation Instructions * Changes * Things To Do * Introduction * Source Code and Binaries * Directories * ChangeLog -- Full ChangeLog directory * src -- source code * mac -- Macintosh build directory * mswin -- Windows build directory * doc -- documentation * data -- sample data files ---------------------------------------------------------------------- Introduction This posting is made to announce the release of RasMol version 2.7.5.2 This release is based on RasMol 2.7.5.1. This is a final update to the 2.7.5 series before release of the 2.7.6 release candidates, correcting some minor bugs and speeding up surface renderings by use of NearTree 3.1. The version of CBFlib used has also been updated. The changes made between the 2.7.5.1 release of 23 July 2009 and the 2.7.5.2 release were: * Faster surface rendering by use of NearTree 3.1 * Updates to GTK version from T. Ikonen * Use of CBFlib 0.9.2 * Use of CQRlib 1.1.2 * Minor bug fixes The changes made between the 2.7.5 release candidate release of 17 July 2009 and the formal release on 23 July 2009 were: * Correction to the support for core CIF data file loads that was disabled in the move to CBFlib in place of the internal CIF support. * Correction to the CCP4 map read logic in the case of symmetry lines. Thanks to Marian Szebenyi for finding this bug. * Clarification to the install instructions for 64-bit unix systems. Thanks to Marian Szebenyi and Mark Diekhans for pointing out the lack of clarity. The major changes from the 2.7.4.2 release to the 2.7.5 release include: * Support for SBEVSL movie commands. * Support for Lee-Richards surface approximation by contouring pseudo-Gaussian electron densities. * Selection of atoms by proximity to map contours * Coloring of maps by the colors of neighboring atoms * Significant improvements to the GTK version by Teemu Ikonen The 2.7.4.2 release was based on RasMol 2.7.4 and RasMol 2.7.4.1 and RasMol 2.7.3.1, the final reference release for the 2.7.3 series. The changes from the 2.7.3.1 release to the 2.7.4.1 release included: * Support for maps. * Message and menu translations for Russian, Bulgarian, Japanese and Chinese. Our thanks to G. Pozhvanov, G. Todorov, Nan Jia, Mamoru Yamanishi and Katajima Hajime. * Fix torsion angle calculation as per bug report and patch by Swati Jain. * Corrections by Ladislav Michnovic to port to more platforms. * Code to read remediated PDB entries as suggested by Huanwang Yang * Updated icons. * Extended export menus. For more detail on these and earlier changes, consult the openrasmol svn repository on sourceforge. This version is available for MS Windows and various unix-systems. As binaries become available, they will be released on http://blondie.dowling.edu/projects/rasmol and http:/www.sourceforge.net/projects/openrasmol. For installation instructions see "INSTALL". For a list of open issues in this version, see "TODO". RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The original program was been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structures Group at Glaxo Research and Development, Greenford, UK. RasMol reads in molecular co-ordinate files in a number of formats and interactively displays the molecule on the screen in a variety of colour schemes and representations. Currently supported input file formats include Brookhaven Protein Databank (PDB), Tripos' Alchemy and Sybyl Mol2 formats, Molecular Design Limited's (MDL) Mol file format, Minnesota Supercomputer Center's (MSC) XMol XYZ format, CHARMm format, MOPAC format, CIF format and mmCIF format files. If connectivity information and/or secondary structure information is not contained in the file this is calculated automatically. The loaded molecule may be shown as wireframe, cylinder (drieding) stick bonds, alpha-carbon trace, spacefilling (CPK) spheres, macromolecular ribbons (either smooth shaded solid ribbons or parallel strands), hydrogen bonding and dot surface. Atoms may also be labelled with arbitrary text strings. Alternate conformers and multiple NMR models may be specially coloured and identified in atom labels. Different parts of the molecule may be displayed and coloured independently of the rest of the molecule or shown in different representations simultaneously. The space filling spheres can even be shadowed. The displayed molecule may be rotated, translated, zoomed, z-clipped (slabbed) interactively using either the mouse, the scroll bars, the command line or an attached dials box. RasMol can read a prepared list of commands from a `script' file (or via interprocess communication) to allow a given image or viewpoint to be restored quickly. RasMol can also create a script file containing the commands required to regenerate the current image. Finally the rendered image may be written out in a variety of formats including both raster and vector PostScript, GIF, PPM, BMP, PICT, Sun rasterfile or as a MolScript input script or Kinemage. Versions of RasMol have run on a wide range of architectures and systems including SGI, sun4, sun3, sun386i, SGI, DEC, HP and E&S workstations, IBM RS/6000, Cray, Sequent, DEC Alpha (OSF/1, OpenVMS and Windows NT), IBM PC (under Microsoft Windows, Windows NT, OS/2, Linux, BSD386 and *BSD), Apple Macintosh (System 7.0 or later), PowerMac and VAX VMS (under DEC Windows). UNIX and VMS versions require an 8bit, 24bit or 32bit X Windows frame buffer (X11R4 or later). The X Windows version of RasMol provides optional support for a hardware dials box and accelerated shared memory rendering (via the XInput and MIT-SHM extensions) if available. Reports of builds and/or problems on various platforms appreciated. ---------------------------------------------------------------------- Source Code and Binaries The complete source code and user documentation of RasMol 2.7.5.2 may be obtained http://www.sourceforge.net/projects/rasmol. and by anonymous FTP at: ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz or on the web at: http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.2.tar.gz http://www.sourceforge.net/projects/rasmol. Any comments, suggestions or questions about this modified version of RasMol should be directed to rasmol@bernstein-plus-sons.com. | OpenRasMol | Copying and Distribution | Contents | Installation Instructions | | Changes | Things To Do | Introduction | Source Code and Binaries | | RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol 2.7.1 Help File | | Donate to Support RasMol | Release README | Register your RasMol | ---------------------------------------------------------------------- Updated 14 May 2011. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com rasmol-2.7.6.0/TODO.html000077500000000000000000000265611336403434200146330ustar00rootroot00000000000000 RasMol V2.7.4 TODO [IUCr Home Page] [CIF Home Page] [RasMol Manual]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

To Do
RasMol 2.7.4.2

       RasMol       

Molecular Graphics Visualisation Tool
19 November 2007 (rev. 19 January 2008)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
© Herbert J. Bernstein 1998-2008

RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from the U.S. Department of Energy. RasMol 2.7.4 incorporates changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS). The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2008

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 12 November 2007
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translations of menus and messages in March 2001.


THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS
***** USE WITH CAUTION ******


IMPORTANT - Copying and Distribution

This version is based in directly on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


Combining RasMol Variants

The first steps in combining RasMol variants have been performed. Much of the work of upgrading the documentation has been done. It remains to make the changes to prepdoc to generate the RasFrames version. Several source mod packages are being reviewed for inclusion. Features from other variants of RasMol will be considered for inclusion in RasMol 2.7.n if the features are particularly popular and if available resources (or helpful colleagues) make inclusion of those features feasible. When we are done, probably in the early fall, the resulting best version should be a reasonably stable and reliable single version combining most of the features of the major current variants of RasMol.

Some other important things still to be done

  • Add code to read mmCIF templates
  • Add code for VRML ribbons
  • Add code for CBFlib map write/read
  • Add P. Zhivkov's blurring to simulate surfaces.
  • Add OpenGL management of images.
  • Make native Mac OS X version.
  • Add smooth double buffering to switch molecules for movies.
  • Fix problems with very large zoom scale.
  • Add GUI toolbar interface.
  • Resolve color management issues (including auto-sensing bit depth).
  • Fix printing under windows.
  • Allow for longer names.
  • CIF and mmCIF write logic.
  • The read logic for large NMR structures on a Mac needs to be made to work.
  • The field widths for alternate conformer ID's and chains need to be extended to allow for the more flexible naming in mmCIF.
  • Resolve problem with interaction of stereo and shadows.
  • Allow writing of GIFs from high colour-resolution mode.
  • Improve memory management on Macs to allow larger structures.
  • Upgrade to full UTF-8 support.
  • Integrate symmetry code into production release.

Updated 26 January 2008.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
yaya@bernstein-plus-sons.com
+1-631-286-1339
rasmol-2.7.6.0/TODO.txt000066400000000000000000000266021336403434200144770ustar00rootroot00000000000000 To Do RasMol 2.7.4.1 Molecular Graphics Visualisation Tool 19 November 2007 (rev. 19 January 2008) Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development, Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |-------------------+----------------------+-----------------------------------| | Arne Mueller | RasMol 2.6x1 May | (c) Arne Mueller 1998 | | | 1998 | | |-------------------+----------------------+-----------------------------------| | Gary Grossman and | RasMol 2.5-ucb | (c) UC Regents/ModularCHEM | | Marco Molinaro | November 1995 | Consortium 1995, 1996 | | | RasMol 2.6-ucb | | | | November 1996 | | |-------------------+----------------------+-----------------------------------| | Philippe Valadon | RasTop 1.3 August | (c) Philippe Valadon 2000 | | | 2000 | | |-------------------+----------------------+-----------------------------------| | Herbert J. | RasMol 2.7.0 March | (c) Herbert J. Bernstein | | Bernstein | 1999 | 1998-2008 | | | RasMol 2.7.1 June | | | | 1999 | | | | RasMol 2.7.1.1 | | | | January 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2.1.1 | | | | January 2004 | | | | RasMol 2.7.3 | | | | February 2005 | | | | RasMol 2.7.3.1 Apr | | | | 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan | | | | 08 | | +------------------------------------------------------------------------------+ RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from the U.S. Department of Energy. RasMol 2.7.4 incorporates changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS). The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations. and Incorporating Translations by +-----------------------------------------------------------------------------+ | Author | Item | Language | |--------------------------------------+--------------------------+-----------| | Isabel Servan Martinez, | 2.6 Manual | Spanish | | Jose Miguel Fernandez Fernandez | | | |--------------------------------------+--------------------------+-----------| | Jose Miguel Fernandez Fernandez | 2.7.1 Manual | Spanish | |--------------------------------------+--------------------------+-----------| | Fernando Gabriel Ranea | 2.7.1 menus and messages | Spanish | |--------------------------------------+--------------------------+-----------| | Jean-Pierre Demailly | 2.7.1 menus and messages | French | |--------------------------------------+--------------------------+-----------| | Giuseppe Martini, Giovanni Paolella, | 2.7.1 menus and messages | Italian | | A. Davassi, M. Masullo, C. Liotto | 2.7.1 help file | | |--------------------------------------+--------------------------+-----------| | G. Pozhvanov | 2.7.3 menus and messages | Russian | |--------------------------------------+--------------------------+-----------| | G. Todorov | 2.7.3 menus and messages | Bulgarian | |--------------------------------------+--------------------------+-----------| | Nan Jia, G. Todorov | 2.7.3 menus and messages | Chinese | |--------------------------------------+--------------------------+-----------| | Mamoru Yamanishi, Katajima Hajime | 2.7.3 menus and messages | Japanese | +-----------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2008 The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3. Documentation Last Updated 12 November 2007 Edited by Herbert J. Bernstein and Frances C. Bernstein Translations Thanks to the efforts of Jose Miguel Fernandez Fernandez (Departamento de Bioquimica y Biologia Molecular. Universidad de Granada. Espana (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traduccion espanola del manual de la version de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Servan Martinez y Jose Miguel Fernandez Fernandez. La actual traduccion del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por Jose Miguel Fernandez Fernandez. Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translations of menus and messages in March 2001. ---------------------------------------------------------------------- THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS ***** USE WITH CAUTION ****** ---------------------------------------------------------------------- IMPORTANT - Copying and Distribution This version is based in directly on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). ---------------------------------------------------------------------- Combining RasMol Variants The first steps in combining RasMol variants have been performed. Much of the work of upgrading the documentation has been done. It remains to make the changes to prepdoc to generate the RasFrames version. Several source mod packages are being reviewed for inclusion. Features from other variants of RasMol will be considered for inclusion in RasMol 2.7.n if the features are particularly popular and if available resources (or helpful colleagues) make inclusion of those features feasible. When we are done, probably in the early fall, the resulting best version should be a reasonably stable and reliable single version combining most of the features of the major current variants of RasMol. Some other important things still to be done * Add code to read mmCIF templates * Add code for VRML ribbons * Add code for CBFlib map write/read * Add P. Zhivkov's blurring to simulate surfaces. * Add OpenGL management of images. * Make native Mac OS X version. * Add smooth double buffering to switch molecules for movies. * Fix problems with very large zoom scale. * Add GUI toolbar interface. * Resolve color management issues (including auto-sensing bit depth). * Fix printing under windows. * Allow for longer names. * CIF and mmCIF write logic. * The read logic for large NMR structures on a Mac needs to be made to work. * The field widths for alternate conformer ID's and chains need to be extended to allow for the more flexible naming in mmCIF. * Resolve problem with interaction of stereo and shadows. * Allow writing of GIFs from high colour-resolution mode. * Improve memory management on Macs to allow larger structures. * Upgrade to full UTF-8 support. * Integrate symmetry code into production release. ---------------------------------------------------------------------- Updated 26 January 2008. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com +1-631-286-1339 rasmol-2.7.6.0/data/000077500000000000000000000000001336403434200140745ustar00rootroot00000000000000rasmol-2.7.6.0/data/1crn.pdb000077500000000000000000001033121336403434200154310ustar00rootroot00000000000000HEADER PLANT SEED PROTEIN 30-APR-81 1CRN 1CRND 1 COMPND CRAMBIN 1CRN 4 SOURCE ABYSSINIAN CABBAGE (CRAMBE ABYSSINICA) SEED 1CRN 5 AUTHOR W.A.HENDRICKSON,M.M.TEETER 1CRN 6 REVDAT 5 16-APR-87 1CRND 1 HEADER 1CRND 2 REVDAT 4 04-MAR-85 1CRNC 1 REMARK 1CRNC 1 REVDAT 3 30-SEP-83 1CRNB 1 REVDAT 1CRNB 1 REVDAT 2 03-DEC-81 1CRNA 1 SHEET 1CRNB 2 REVDAT 1 28-JUL-81 1CRN 0 1CRNB 3 REMARK 1 1CRN 7 REMARK 1 REFERENCE 1 1CRNC 2 REMARK 1 AUTH M.M.TEETER 1CRNC 3 REMARK 1 TITL WATER STRUCTURE OF A HYDROPHOBIC PROTEIN AT ATOMIC 1CRNC 4 REMARK 1 TITL 2 RESOLUTION. PENTAGON RINGS OF WATER MOLECULES IN 1CRNC 5 REMARK 1 TITL 3 CRYSTALS OF CRAMBIN 1CRNC 6 REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 81 6014 1984 1CRNC 7 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 040 1CRNC 8 REMARK 1 REFERENCE 2 1CRNC 9 REMARK 1 AUTH W.A.HENDRICKSON,M.M.TEETER 1CRN 9 REMARK 1 TITL STRUCTURE OF THE HYDROPHOBIC PROTEIN CRAMBIN 1CRN 10 REMARK 1 TITL 2 DETERMINED DIRECTLY FROM THE ANOMALOUS SCATTERING 1CRN 11 REMARK 1 TITL 3 OF SULPHUR 1CRN 12 REMARK 1 REF NATURE V. 290 107 1981 1CRN 13 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 1CRN 14 REMARK 1 REFERENCE 3 1CRNC 10 REMARK 1 AUTH M.M.TEETER,W.A.HENDRICKSON 1CRN 16 REMARK 1 TITL HIGHLY ORDERED CRYSTALS OF THE PLANT SEED PROTEIN 1CRN 17 REMARK 1 TITL 2 CRAMBIN 1CRN 18 REMARK 1 REF J.MOL.BIOL. V. 127 219 1979 1CRN 19 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 1CRN 20 REMARK 2 1CRN 21 REMARK 2 RESOLUTION. 1.5 ANGSTROMS. 1CRN 22 REMARK 3 1CRN 23 REMARK 3 REFINEMENT. RESTRAINED LEAST SQUARES (HENDRICKSON,W.A., 1CRN 24 REMARK 3 KONNERT,J.H. COMPUTING IN CRYSTALLOGRAPHY, EDS.DIAMOND,R., 1CRN 25 REMARK 3 RAMASESHAN,S.,VENKATESAN,K. (1980)). 1CRN 26 REMARK 4 1CRN 27 REMARK 4 CONFORMATIONAL HETEROGENEITY EXISTS AT ILE 7 AND ILE 25 1CRN 28 REMARK 4 WHERE CD1 ATOMS TAKE EITHER OF TWO STAGGERED POSSIBILITIES. 1CRN 29 REMARK 4 COMPOSITIONAL HETEROGENEITY ALSO EXISTS AT POSITIONS 22 AND 1CRN 30 REMARK 4 25. REFINEMENT PARAMETERS SUGGEST THAT RESIDUE 22 IS ABOUT 1CRN 31 REMARK 4 60/40 PRO/SER AND THAT RESIDUE 25 IS ABOUT 60/40 ILE/LEU. 1CRN 32 REMARK 4 THE HETEROGENEITY AT RESIDUE 22 APPARENTLY CAUSES A 1CRN 33 REMARK 4 DISORDER IN TYR 29 - THE REFINED POSITION OF ITS OH ATOM 1CRN 34 REMARK 4 MAKES AN IMPOSSIBLY SHORT CONTACT OF 2.6 ANGSTROMS WITH 1CRN 35 REMARK 4 ATOM CD OF PRO 22 ON A SCREW-RELATED MOLECULE. THE 1CRN 36 REMARK 4 DEPOSITED COORDINATES ARE ONLY FOR THE MAJOR CONTRIBUTOR AT 1CRN 37 REMARK 4 EACH SITE (PRO 22 AND ILE 25). DEPOSITION OF THE MODEL OF 1CRN 38 REMARK 4 DISORDER AND SOLVENT STRUCTURE IS DEFERRED UNTIL HIGHER 1CRN 39 REMARK 4 RESOLUTION REFINEMENT. THE R-FACTOR FOR THE COMPLETE MODEL 1CRN 40 REMARK 4 INCLUDING HETEROGENEITY AND SOLVENT IS 0.114 ISOTROPIC AND 1CRN 41 REMARK 4 0.104 ANISOTROPIC AGAINST ALL DATA IN THE 10.0 TO 1.5 1CRN 42 REMARK 4 ANGSTROM SHELL. 1CRN 43 REMARK 5 1CRN 44 REMARK 5 THE SECONDARY STRUCTURE SPECIFICATIONS ARE THOSE DEFINED 1CRN 45 REMARK 5 IN REFERENCE 1 ABOVE AND DEPEND ON PARTICULAR DEFINITIONS 1CRN 46 REMARK 5 THAT MAY AFFECT THE DETERMINATION OF END POINTS. PLEASE 1CRN 47 REMARK 5 CONSULT THE PRIMARY REFERENCE AND EXAMINE STRUCTURAL 1CRN 48 REMARK 5 DETAILS SUCH AS HYDROGEN BONDING AND CONFORMATION ANGLES 1CRN 49 REMARK 5 WHEN MAKING USE OF THE SPECIFICATIONS. 1CRN 50 REMARK 6 1CRNA 1 REMARK 6 CORRECTION. CORRECT RESIDUE NUMBER ON STRAND 1 OF SHEET S1. 1CRNA 2 REMARK 6 03-DEC-81. 1CRNA 3 REMARK 7 1CRNB 4 REMARK 7 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 1CRNB 5 REMARK 8 1CRNC 11 REMARK 8 CORRECTION. INSERT NEW PUBLICATION AS REFERENCE 1 AND 1CRNC 12 REMARK 8 RENUMBER THE OTHERS. 04-MAR-85. 1CRNC 13 REMARK 9 1CRND 3 REMARK 9 CORRECTION. CHANGE DEPOSITION DATE FROM 31-APR-81 TO 1CRND 4 REMARK 9 30-APR-81. 16-APR-87. 1CRND 5 SEQRES 1 46 THR THR CYS CYS PRO SER ILE VAL ALA ARG SER ASN PHE 1CRN 51 SEQRES 2 46 ASN VAL CYS ARG LEU PRO GLY THR PRO GLU ALA ILE CYS 1CRN 52 SEQRES 3 46 ALA THR TYR THR GLY CYS ILE ILE ILE PRO GLY ALA THR 1CRN 53 SEQRES 4 46 CYS PRO GLY ASP TYR ALA ASN 1CRN 54 HELIX 1 H1 ILE 7 PRO 19 1 3/10 CONFORMATION RES 17,19 1CRN 55 HELIX 2 H2 GLU 23 THR 30 1 DISTORTED 3/10 AT RES 30 1CRN 56 SHEET 1 S1 2 THR 1 CYS 4 0 1CRNA 4 SHEET 2 S1 2 CYS 32 ILE 35 -1 1CRN 58 TURN 1 T1 PRO 41 TYR 44 1CRN 59 SSBOND 1 CYS 3 CYS 40 1CRN 60 SSBOND 2 CYS 4 CYS 32 1CRN 61 SSBOND 3 CYS 16 CYS 26 1CRN 62 CRYST1 40.960 18.650 22.520 90.00 90.77 90.00 P 21 2 1CRN 63 ORIGX1 1.000000 0.000000 0.000000 0.00000 1CRN 64 ORIGX2 0.000000 1.000000 0.000000 0.00000 1CRN 65 ORIGX3 0.000000 0.000000 1.000000 0.00000 1CRN 66 SCALE1 .024414 0.000000 -.000328 0.00000 1CRN 67 SCALE2 0.000000 .053619 0.000000 0.00000 1CRN 68 SCALE3 0.000000 0.000000 .044409 0.00000 1CRN 69 ATOM 1 N THR 1 17.047 14.099 3.625 1.00 13.79 1CRN 70 ATOM 2 CA THR 1 16.967 12.784 4.338 1.00 10.80 1CRN 71 ATOM 3 C THR 1 15.685 12.755 5.133 1.00 9.19 1CRN 72 ATOM 4 O THR 1 15.268 13.825 5.594 1.00 9.85 1CRN 73 ATOM 5 CB THR 1 18.170 12.703 5.337 1.00 13.02 1CRN 74 ATOM 6 OG1 THR 1 19.334 12.829 4.463 1.00 15.06 1CRN 75 ATOM 7 CG2 THR 1 18.150 11.546 6.304 1.00 14.23 1CRN 76 ATOM 8 N THR 2 15.115 11.555 5.265 1.00 7.81 1CRN 77 ATOM 9 CA THR 2 13.856 11.469 6.066 1.00 8.31 1CRN 78 ATOM 10 C THR 2 14.164 10.785 7.379 1.00 5.80 1CRN 79 ATOM 11 O THR 2 14.993 9.862 7.443 1.00 6.94 1CRN 80 ATOM 12 CB THR 2 12.732 10.711 5.261 1.00 10.32 1CRN 81 ATOM 13 OG1 THR 2 13.308 9.439 4.926 1.00 12.81 1CRN 82 ATOM 14 CG2 THR 2 12.484 11.442 3.895 1.00 11.90 1CRN 83 ATOM 15 N CYS 3 13.488 11.241 8.417 1.00 5.24 1CRN 84 ATOM 16 CA CYS 3 13.660 10.707 9.787 1.00 5.39 1CRN 85 ATOM 17 C CYS 3 12.269 10.431 10.323 1.00 4.45 1CRN 86 ATOM 18 O CYS 3 11.393 11.308 10.185 1.00 6.54 1CRN 87 ATOM 19 CB CYS 3 14.368 11.748 10.691 1.00 5.99 1CRN 88 ATOM 20 SG CYS 3 15.885 12.426 10.016 1.00 7.01 1CRN 89 ATOM 21 N CYS 4 12.019 9.272 10.928 1.00 3.90 1CRN 90 ATOM 22 CA CYS 4 10.646 8.991 11.408 1.00 4.24 1CRN 91 ATOM 23 C CYS 4 10.654 8.793 12.919 1.00 3.72 1CRN 92 ATOM 24 O CYS 4 11.659 8.296 13.491 1.00 5.30 1CRN 93 ATOM 25 CB CYS 4 10.057 7.752 10.682 1.00 4.41 1CRN 94 ATOM 26 SG CYS 4 9.837 8.018 8.904 1.00 4.72 1CRN 95 ATOM 27 N PRO 5 9.561 9.108 13.563 1.00 3.96 1CRN 96 ATOM 28 CA PRO 5 9.448 9.034 15.012 1.00 4.25 1CRN 97 ATOM 29 C PRO 5 9.288 7.670 15.606 1.00 4.96 1CRN 98 ATOM 30 O PRO 5 9.490 7.519 16.819 1.00 7.44 1CRN 99 ATOM 31 CB PRO 5 8.230 9.957 15.345 1.00 5.11 1CRN 100 ATOM 32 CG PRO 5 7.338 9.786 14.114 1.00 5.24 1CRN 101 ATOM 33 CD PRO 5 8.366 9.804 12.958 1.00 5.20 1CRN 102 ATOM 34 N SER 6 8.875 6.686 14.796 1.00 4.83 1CRN 103 ATOM 35 CA SER 6 8.673 5.314 15.279 1.00 4.45 1CRN 104 ATOM 36 C SER 6 8.753 4.376 14.083 1.00 4.99 1CRN 105 ATOM 37 O SER 6 8.726 4.858 12.923 1.00 4.61 1CRN 106 ATOM 38 CB SER 6 7.340 5.121 15.996 1.00 5.05 1CRN 107 ATOM 39 OG SER 6 6.274 5.220 15.031 1.00 6.39 1CRN 108 ATOM 40 N ILE 7 8.881 3.075 14.358 1.00 4.94 1CRN 109 ATOM 41 CA ILE 7 8.912 2.083 13.258 1.00 6.33 1CRN 110 ATOM 42 C ILE 7 7.581 2.090 12.506 1.00 5.32 1CRN 111 ATOM 43 O ILE 7 7.670 2.031 11.245 1.00 6.85 1CRN 112 ATOM 44 CB ILE 7 9.207 .677 13.924 1.00 8.43 1CRN 113 ATOM 45 CG1 ILE 7 10.714 .702 14.312 1.00 9.78 1CRN 114 ATOM 46 CG2 ILE 7 8.811 -.477 12.969 1.00 11.70 1CRN 115 ATOM 47 CD1 ILE 7 11.185 -.516 15.142 1.00 9.92 1CRN 116 ATOM 48 N VAL 8 6.458 2.162 13.159 1.00 5.02 1CRN 117 ATOM 49 CA VAL 8 5.145 2.209 12.453 1.00 6.93 1CRN 118 ATOM 50 C VAL 8 5.115 3.379 11.461 1.00 5.39 1CRN 119 ATOM 51 O VAL 8 4.664 3.268 10.343 1.00 6.30 1CRN 120 ATOM 52 CB VAL 8 3.995 2.354 13.478 1.00 9.64 1CRN 121 ATOM 53 CG1 VAL 8 2.716 2.891 12.869 1.00 13.85 1CRN 122 ATOM 54 CG2 VAL 8 3.758 1.032 14.208 1.00 11.97 1CRN 123 ATOM 55 N ALA 9 5.606 4.546 11.941 1.00 3.73 1CRN 124 ATOM 56 CA ALA 9 5.598 5.767 11.082 1.00 3.56 1CRN 125 ATOM 57 C ALA 9 6.441 5.527 9.850 1.00 4.13 1CRN 126 ATOM 58 O ALA 9 6.052 5.933 8.744 1.00 4.36 1CRN 127 ATOM 59 CB ALA 9 6.022 6.977 11.891 1.00 4.80 1CRN 128 ATOM 60 N ARG 10 7.647 4.909 10.005 1.00 3.73 1CRN 129 ATOM 61 CA ARG 10 8.496 4.609 8.837 1.00 3.38 1CRN 130 ATOM 62 C ARG 10 7.798 3.609 7.876 1.00 3.47 1CRN 131 ATOM 63 O ARG 10 7.878 3.778 6.651 1.00 4.67 1CRN 132 ATOM 64 CB ARG 10 9.847 4.020 9.305 1.00 3.95 1CRN 133 ATOM 65 CG ARG 10 10.752 3.607 8.149 1.00 4.55 1CRN 134 ATOM 66 CD ARG 10 11.226 4.699 7.244 1.00 5.89 1CRN 135 ATOM 67 NE ARG 10 12.143 5.571 8.035 1.00 6.20 1CRN 136 ATOM 68 CZ ARG 10 12.758 6.609 7.443 1.00 7.52 1CRN 137 ATOM 69 NH1 ARG 10 12.539 6.932 6.158 1.00 10.68 1CRN 138 ATOM 70 NH2 ARG 10 13.601 7.322 8.202 1.00 9.48 1CRN 139 ATOM 71 N SER 11 7.186 2.582 8.445 1.00 5.19 1CRN 140 ATOM 72 CA SER 11 6.500 1.584 7.565 1.00 4.60 1CRN 141 ATOM 73 C SER 11 5.382 2.313 6.773 1.00 4.84 1CRN 142 ATOM 74 O SER 11 5.213 2.016 5.557 1.00 5.84 1CRN 143 ATOM 75 CB SER 11 5.908 .462 8.400 1.00 5.91 1CRN 144 ATOM 76 OG SER 11 6.990 -.272 9.012 1.00 8.38 1CRN 145 ATOM 77 N ASN 12 4.648 3.182 7.446 1.00 3.54 1CRN 146 ATOM 78 CA ASN 12 3.545 3.935 6.751 1.00 4.57 1CRN 147 ATOM 79 C ASN 12 4.107 4.851 5.691 1.00 4.14 1CRN 148 ATOM 80 O ASN 12 3.536 5.001 4.617 1.00 5.52 1CRN 149 ATOM 81 CB ASN 12 2.663 4.677 7.748 1.00 6.42 1CRN 150 ATOM 82 CG ASN 12 1.802 3.735 8.610 1.00 8.25 1CRN 151 ATOM 83 OD1 ASN 12 1.567 2.613 8.165 1.00 12.72 1CRN 152 ATOM 84 ND2 ASN 12 1.394 4.252 9.767 1.00 9.92 1CRN 153 ATOM 85 N PHE 13 5.259 5.498 6.005 1.00 3.43 1CRN 154 ATOM 86 CA PHE 13 5.929 6.358 5.055 1.00 3.49 1CRN 155 ATOM 87 C PHE 13 6.304 5.578 3.799 1.00 3.40 1CRN 156 ATOM 88 O PHE 13 6.136 6.072 2.653 1.00 4.07 1CRN 157 ATOM 89 CB PHE 13 7.183 6.994 5.754 1.00 5.48 1CRN 158 ATOM 90 CG PHE 13 7.884 8.006 4.883 1.00 5.57 1CRN 159 ATOM 91 CD1 PHE 13 8.906 7.586 4.027 1.00 6.99 1CRN 160 ATOM 92 CD2 PHE 13 7.532 9.373 4.983 1.00 6.52 1CRN 161 ATOM 93 CE1 PHE 13 9.560 8.539 3.194 1.00 8.20 1CRN 162 ATOM 94 CE2 PHE 13 8.176 10.281 4.145 1.00 6.34 1CRN 163 ATOM 95 CZ PHE 13 9.141 9.845 3.292 1.00 6.84 1CRN 164 ATOM 96 N ASN 14 6.900 4.390 3.989 1.00 3.64 1CRN 165 ATOM 97 CA ASN 14 7.331 3.607 2.791 1.00 4.31 1CRN 166 ATOM 98 C ASN 14 6.116 3.210 1.915 1.00 3.98 1CRN 167 ATOM 99 O ASN 14 6.240 3.144 .684 1.00 6.22 1CRN 168 ATOM 100 CB ASN 14 8.145 2.404 3.240 1.00 5.81 1CRN 169 ATOM 101 CG ASN 14 9.555 2.856 3.730 1.00 6.82 1CRN 170 ATOM 102 OD1 ASN 14 10.013 3.895 3.323 1.00 9.43 1CRN 171 ATOM 103 ND2 ASN 14 10.120 1.956 4.539 1.00 8.21 1CRN 172 ATOM 104 N VAL 15 4.993 2.927 2.571 1.00 3.76 1CRN 173 ATOM 105 CA VAL 15 3.782 2.599 1.742 1.00 3.98 1CRN 174 ATOM 106 C VAL 15 3.296 3.871 1.004 1.00 3.80 1CRN 175 ATOM 107 O VAL 15 2.947 3.817 -.189 1.00 4.85 1CRN 176 ATOM 108 CB VAL 15 2.698 1.953 2.608 1.00 4.71 1CRN 177 ATOM 109 CG1 VAL 15 1.384 1.826 1.806 1.00 6.67 1CRN 178 ATOM 110 CG2 VAL 15 3.174 .533 3.005 1.00 6.26 1CRN 179 ATOM 111 N CYS 16 3.321 4.987 1.720 1.00 3.79 1CRN 180 ATOM 112 CA CYS 16 2.890 6.285 1.126 1.00 3.54 1CRN 181 ATOM 113 C CYS 16 3.687 6.597 -.111 1.00 3.48 1CRN 182 ATOM 114 O CYS 16 3.200 7.147 -1.103 1.00 4.63 1CRN 183 ATOM 115 CB CYS 16 3.039 7.369 2.240 1.00 4.58 1CRN 184 ATOM 116 SG CYS 16 2.559 9.014 1.649 1.00 5.66 1CRN 185 ATOM 117 N ARG 17 4.997 6.227 -.100 1.00 3.99 1CRN 186 ATOM 118 CA ARG 17 5.895 6.489 -1.213 1.00 3.83 1CRN 187 ATOM 119 C ARG 17 5.738 5.560 -2.409 1.00 3.79 1CRN 188 ATOM 120 O ARG 17 6.228 5.901 -3.507 1.00 5.39 1CRN 189 ATOM 121 CB ARG 17 7.370 6.507 -.731 1.00 4.11 1CRN 190 ATOM 122 CG ARG 17 7.717 7.687 .206 1.00 4.69 1CRN 191 ATOM 123 CD ARG 17 7.949 8.947 -.615 1.00 5.10 1CRN 192 ATOM 124 NE ARG 17 9.212 8.856 -1.337 1.00 4.71 1CRN 193 ATOM 125 CZ ARG 17 9.537 9.533 -2.431 1.00 5.28 1CRN 194 ATOM 126 NH1 ARG 17 8.659 10.350 -3.032 1.00 6.67 1CRN 195 ATOM 127 NH2 ARG 17 10.793 9.491 -2.899 1.00 6.41 1CRN 196 ATOM 128 N LEU 18 5.051 4.411 -2.204 1.00 4.70 1CRN 197 ATOM 129 CA LEU 18 4.933 3.431 -3.326 1.00 5.46 1CRN 198 ATOM 130 C LEU 18 4.397 4.014 -4.620 1.00 5.13 1CRN 199 ATOM 131 O LEU 18 4.988 3.755 -5.687 1.00 5.55 1CRN 200 ATOM 132 CB LEU 18 4.196 2.184 -2.863 1.00 6.47 1CRN 201 ATOM 133 CG LEU 18 4.960 1.178 -1.991 1.00 7.43 1CRN 202 ATOM 134 CD1 LEU 18 3.907 .097 -1.634 1.00 8.70 1CRN 203 ATOM 135 CD2 LEU 18 6.129 .606 -2.768 1.00 9.39 1CRN 204 ATOM 136 N PRO 19 3.329 4.795 -4.543 1.00 4.28 1CRN 205 ATOM 137 CA PRO 19 2.792 5.376 -5.797 1.00 5.38 1CRN 206 ATOM 138 C PRO 19 3.573 6.540 -6.322 1.00 6.30 1CRN 207 ATOM 139 O PRO 19 3.260 7.045 -7.422 1.00 9.62 1CRN 208 ATOM 140 CB PRO 19 1.358 5.766 -5.472 1.00 5.87 1CRN 209 ATOM 141 CG PRO 19 1.223 5.694 -3.993 1.00 6.47 1CRN 210 ATOM 142 CD PRO 19 2.421 4.941 -3.408 1.00 6.45 1CRN 211 ATOM 143 N GLY 20 4.565 7.047 -5.559 1.00 4.94 1CRN 212 ATOM 144 CA GLY 20 5.366 8.191 -6.018 1.00 5.39 1CRN 213 ATOM 145 C GLY 20 5.007 9.481 -5.280 1.00 5.03 1CRN 214 ATOM 146 O GLY 20 5.535 10.510 -5.730 1.00 7.34 1CRN 215 ATOM 147 N THR 21 4.181 9.438 -4.262 1.00 4.10 1CRN 216 ATOM 148 CA THR 21 3.767 10.609 -3.513 1.00 3.94 1CRN 217 ATOM 149 C THR 21 5.017 11.397 -3.042 1.00 3.96 1CRN 218 ATOM 150 O THR 21 5.947 10.757 -2.523 1.00 5.82 1CRN 219 ATOM 151 CB THR 21 2.992 10.188 -2.225 1.00 4.13 1CRN 220 ATOM 152 OG1 THR 21 2.051 9.144 -2.623 1.00 5.45 1CRN 221 ATOM 153 CG2 THR 21 2.260 11.349 -1.551 1.00 5.41 1CRN 222 ATOM 154 N PRO 22 4.971 12.703 -3.176 1.00 5.04 1CRN 223 ATOM 155 CA PRO 22 6.143 13.513 -2.696 1.00 4.69 1CRN 224 ATOM 156 C PRO 22 6.400 13.233 -1.225 1.00 4.19 1CRN 225 ATOM 157 O PRO 22 5.485 13.061 -.382 1.00 4.47 1CRN 226 ATOM 158 CB PRO 22 5.703 14.969 -2.920 1.00 7.12 1CRN 227 ATOM 159 CG PRO 22 4.676 14.893 -3.996 1.00 7.03 1CRN 228 ATOM 160 CD PRO 22 3.964 13.567 -3.811 1.00 4.90 1CRN 229 ATOM 161 N GLU 23 7.728 13.297 -.921 1.00 5.16 1CRN 230 ATOM 162 CA GLU 23 8.114 13.103 .500 1.00 5.31 1CRN 231 ATOM 163 C GLU 23 7.427 14.073 1.410 1.00 4.11 1CRN 232 ATOM 164 O GLU 23 7.036 13.682 2.540 1.00 5.11 1CRN 233 ATOM 165 CB GLU 23 9.648 13.285 .660 1.00 6.16 1CRN 234 ATOM 166 CG GLU 23 10.440 12.093 .063 1.00 7.48 1CRN 235 ATOM 167 CD GLU 23 11.941 12.170 .391 1.00 9.40 1CRN 236 ATOM 168 OE1 GLU 23 12.416 13.225 .681 1.00 10.40 1CRN 237 ATOM 169 OE2 GLU 23 12.539 11.070 .292 1.00 13.32 1CRN 238 ATOM 170 N ALA 24 7.212 15.334 .966 1.00 4.56 1CRN 239 ATOM 171 CA ALA 24 6.614 16.317 1.913 1.00 4.49 1CRN 240 ATOM 172 C ALA 24 5.212 15.936 2.350 1.00 4.10 1CRN 241 ATOM 173 O ALA 24 4.782 16.166 3.495 1.00 5.64 1CRN 242 ATOM 174 CB ALA 24 6.605 17.695 1.246 1.00 5.80 1CRN 243 ATOM 175 N ILE 25 4.445 15.318 1.405 1.00 4.37 1CRN 244 ATOM 176 CA ILE 25 3.074 14.894 1.756 1.00 5.44 1CRN 245 ATOM 177 C ILE 25 3.085 13.643 2.645 1.00 4.32 1CRN 246 ATOM 178 O ILE 25 2.315 13.523 3.578 1.00 4.72 1CRN 247 ATOM 179 CB ILE 25 2.204 14.637 .462 1.00 6.42 1CRN 248 ATOM 180 CG1 ILE 25 1.815 16.048 -.129 1.00 7.50 1CRN 249 ATOM 181 CG2 ILE 25 .903 13.864 .811 1.00 7.65 1CRN 250 ATOM 182 CD1 ILE 25 .756 16.761 .757 1.00 7.80 1CRN 251 ATOM 183 N CYS 26 4.032 12.764 2.313 1.00 3.92 1CRN 252 ATOM 184 CA CYS 26 4.180 11.549 3.187 1.00 4.37 1CRN 253 ATOM 185 C CYS 26 4.632 11.944 4.596 1.00 3.95 1CRN 254 ATOM 186 O CYS 26 4.227 11.252 5.547 1.00 4.74 1CRN 255 ATOM 187 CB CYS 26 5.038 10.518 2.539 1.00 4.63 1CRN 256 ATOM 188 SG CYS 26 4.349 9.794 1.022 1.00 5.61 1CRN 257 ATOM 189 N ALA 27 5.408 13.012 4.694 1.00 3.89 1CRN 258 ATOM 190 CA ALA 27 5.879 13.502 6.026 1.00 4.43 1CRN 259 ATOM 191 C ALA 27 4.696 13.908 6.882 1.00 4.26 1CRN 260 ATOM 192 O ALA 27 4.528 13.422 8.025 1.00 5.44 1CRN 261 ATOM 193 CB ALA 27 6.880 14.615 5.830 1.00 5.36 1CRN 262 ATOM 194 N THR 28 3.827 14.802 6.358 1.00 4.53 1CRN 263 ATOM 195 CA THR 28 2.691 15.221 7.194 1.00 5.08 1CRN 264 ATOM 196 C THR 28 1.672 14.132 7.434 1.00 4.62 1CRN 265 ATOM 197 O THR 28 .947 14.112 8.468 1.00 7.80 1CRN 266 ATOM 198 CB THR 28 1.986 16.520 6.614 1.00 6.03 1CRN 267 ATOM 199 OG1 THR 28 1.664 16.221 5.230 1.00 7.19 1CRN 268 ATOM 200 CG2 THR 28 2.914 17.739 6.700 1.00 7.34 1CRN 269 ATOM 201 N TYR 29 1.621 13.190 6.511 1.00 5.01 1CRN 270 ATOM 202 CA TYR 29 .715 12.045 6.657 1.00 6.60 1CRN 271 ATOM 203 C TYR 29 1.125 11.125 7.815 1.00 4.92 1CRN 272 ATOM 204 O TYR 29 .286 10.632 8.545 1.00 7.13 1CRN 273 ATOM 205 CB TYR 29 .755 11.229 5.322 1.00 9.66 1CRN 274 ATOM 206 CG TYR 29 -.203 10.044 5.354 1.00 11.56 1CRN 275 ATOM 207 CD1 TYR 29 -1.547 10.337 5.645 1.00 12.85 1CRN 276 ATOM 208 CD2 TYR 29 .193 8.750 5.100 1.00 14.44 1CRN 277 ATOM 209 CE1 TYR 29 -2.496 9.329 5.673 1.00 16.61 1CRN 278 ATOM 210 CE2 TYR 29 -.801 7.705 5.156 1.00 17.11 1CRN 279 ATOM 211 CZ TYR 29 -2.079 8.031 5.430 1.00 19.99 1CRN 280 ATOM 212 OH TYR 29 -3.097 7.057 5.458 1.00 28.98 1CRN 281 ATOM 213 N THR 30 2.470 10.984 7.995 1.00 5.31 1CRN 282 ATOM 214 CA THR 30 2.986 9.994 8.950 1.00 5.70 1CRN 283 ATOM 215 C THR 30 3.609 10.505 10.230 1.00 6.28 1CRN 284 ATOM 216 O THR 30 3.766 9.715 11.186 1.00 8.77 1CRN 285 ATOM 217 CB THR 30 4.076 9.103 8.225 1.00 6.55 1CRN 286 ATOM 218 OG1 THR 30 5.125 10.027 7.824 1.00 6.57 1CRN 287 ATOM 219 CG2 THR 30 3.493 8.324 7.035 1.00 7.29 1CRN 288 ATOM 220 N GLY 31 3.984 11.764 10.241 1.00 4.99 1CRN 289 ATOM 221 CA GLY 31 4.769 12.336 11.360 1.00 5.50 1CRN 290 ATOM 222 C GLY 31 6.255 12.243 11.106 1.00 4.19 1CRN 291 ATOM 223 O GLY 31 7.037 12.750 11.954 1.00 6.12 1CRN 292 ATOM 224 N CYS 32 6.710 11.631 9.992 1.00 4.30 1CRN 293 ATOM 225 CA CYS 32 8.140 11.694 9.635 1.00 4.89 1CRN 294 ATOM 226 C CYS 32 8.500 13.141 9.206 1.00 5.50 1CRN 295 ATOM 227 O CYS 32 7.581 13.949 8.944 1.00 5.82 1CRN 296 ATOM 228 CB CYS 32 8.504 10.686 8.530 1.00 4.66 1CRN 297 ATOM 229 SG CYS 32 8.048 8.987 8.881 1.00 5.33 1CRN 298 ATOM 230 N ILE 33 9.793 13.410 9.173 1.00 6.02 1CRN 299 ATOM 231 CA ILE 33 10.280 14.760 8.823 1.00 5.24 1CRN 300 ATOM 232 C ILE 33 11.346 14.658 7.743 1.00 5.16 1CRN 301 ATOM 233 O ILE 33 11.971 13.583 7.552 1.00 7.19 1CRN 302 ATOM 234 CB ILE 33 10.790 15.535 10.085 1.00 5.49 1CRN 303 ATOM 235 CG1 ILE 33 12.059 14.803 10.671 1.00 6.85 1CRN 304 ATOM 236 CG2 ILE 33 9.684 15.686 11.138 1.00 6.45 1CRN 305 ATOM 237 CD1 ILE 33 12.733 15.676 11.781 1.00 8.94 1CRN 306 ATOM 238 N ILE 34 11.490 15.773 7.038 1.00 5.52 1CRN 307 ATOM 239 CA ILE 34 12.552 15.877 6.036 1.00 6.82 1CRN 308 ATOM 240 C ILE 34 13.590 16.917 6.560 1.00 6.92 1CRN 309 ATOM 241 O ILE 34 13.168 18.006 6.945 1.00 9.22 1CRN 310 ATOM 242 CB ILE 34 11.987 16.360 4.681 1.00 8.11 1CRN 311 ATOM 243 CG1 ILE 34 10.914 15.338 4.163 1.00 9.59 1CRN 312 ATOM 244 CG2 ILE 34 13.131 16.517 3.629 1.00 9.73 1CRN 313 ATOM 245 CD1 ILE 34 10.151 16.024 2.938 1.00 13.41 1CRN 314 ATOM 246 N ILE 35 14.856 16.493 6.536 1.00 7.06 1CRN 315 ATOM 247 CA ILE 35 15.930 17.454 6.941 1.00 7.52 1CRN 316 ATOM 248 C ILE 35 16.913 17.550 5.819 1.00 6.63 1CRN 317 ATOM 249 O ILE 35 17.097 16.660 4.970 1.00 7.90 1CRN 318 ATOM 250 CB ILE 35 16.622 16.995 8.285 1.00 8.07 1CRN 319 ATOM 251 CG1 ILE 35 17.360 15.651 8.067 1.00 9.41 1CRN 320 ATOM 252 CG2 ILE 35 15.592 16.974 9.434 1.00 9.46 1CRN 321 ATOM 253 CD1 ILE 35 18.298 15.206 9.219 1.00 9.85 1CRN 322 ATOM 254 N PRO 36 17.664 18.669 5.806 1.00 8.07 1CRN 323 ATOM 255 CA PRO 36 18.635 18.861 4.738 1.00 8.78 1CRN 324 ATOM 256 C PRO 36 19.925 18.042 4.949 1.00 8.31 1CRN 325 ATOM 257 O PRO 36 20.593 17.742 3.945 1.00 9.09 1CRN 326 ATOM 258 CB PRO 36 18.945 20.364 4.783 1.00 9.67 1CRN 327 ATOM 259 CG PRO 36 18.238 20.937 5.908 1.00 10.15 1CRN 328 ATOM 260 CD PRO 36 17.371 19.900 6.596 1.00 9.53 1CRN 329 ATOM 261 N GLY 37 20.172 17.730 6.217 1.00 8.48 1CRN 330 ATOM 262 CA GLY 37 21.452 16.969 6.513 1.00 9.20 1CRN 331 ATOM 263 C GLY 37 21.143 15.478 6.427 1.00 10.41 1CRN 332 ATOM 264 O GLY 37 20.138 15.023 5.878 1.00 12.06 1CRN 333 ATOM 265 N ALA 38 22.055 14.701 7.032 1.00 9.24 1CRN 334 ATOM 266 CA ALA 38 22.019 13.242 7.020 1.00 9.24 1CRN 335 ATOM 267 C ALA 38 21.944 12.628 8.396 1.00 9.60 1CRN 336 ATOM 268 O ALA 38 21.869 11.387 8.435 1.00 13.65 1CRN 337 ATOM 269 CB ALA 38 23.246 12.697 6.275 1.00 10.43 1CRN 338 ATOM 270 N THR 39 21.894 13.435 9.436 1.00 8.70 1CRN 339 ATOM 271 CA THR 39 21.936 12.911 10.809 1.00 9.46 1CRN 340 ATOM 272 C THR 39 20.615 13.191 11.521 1.00 8.32 1CRN 341 ATOM 273 O THR 39 20.357 14.317 11.948 1.00 9.89 1CRN 342 ATOM 274 CB THR 39 23.131 13.601 11.593 1.00 10.72 1CRN 343 ATOM 275 OG1 THR 39 24.284 13.401 10.709 1.00 11.66 1CRN 344 ATOM 276 CG2 THR 39 23.340 12.935 12.962 1.00 11.81 1CRN 345 ATOM 277 N CYS 40 19.827 12.110 11.642 1.00 7.64 1CRN 346 ATOM 278 CA CYS 40 18.504 12.312 12.298 1.00 8.05 1CRN 347 ATOM 279 C CYS 40 18.684 12.451 13.784 1.00 7.63 1CRN 348 ATOM 280 O CYS 40 19.533 11.718 14.362 1.00 9.64 1CRN 349 ATOM 281 CB CYS 40 17.582 11.117 11.996 1.00 7.80 1CRN 350 ATOM 282 SG CYS 40 17.199 10.929 10.237 1.00 7.30 1CRN 351 ATOM 283 N PRO 41 17.880 13.266 14.426 1.00 8.00 1CRN 352 ATOM 284 CA PRO 41 17.924 13.421 15.877 1.00 8.96 1CRN 353 ATOM 285 C PRO 41 17.392 12.206 16.594 1.00 9.06 1CRN 354 ATOM 286 O PRO 41 16.652 11.368 16.033 1.00 8.82 1CRN 355 ATOM 287 CB PRO 41 17.076 14.658 16.145 1.00 10.39 1CRN 356 ATOM 288 CG PRO 41 16.098 14.689 14.997 1.00 10.99 1CRN 357 ATOM 289 CD PRO 41 16.859 14.150 13.779 1.00 10.49 1CRN 358 ATOM 290 N GLY 42 17.728 12.124 17.884 1.00 7.55 1CRN 359 ATOM 291 CA GLY 42 17.334 10.956 18.691 1.00 8.00 1CRN 360 ATOM 292 C GLY 42 15.875 10.688 18.871 1.00 7.22 1CRN 361 ATOM 293 O GLY 42 15.434 9.550 19.166 1.00 8.41 1CRN 362 ATOM 294 N ASP 43 15.036 11.747 18.715 1.00 5.54 1CRN 363 ATOM 295 CA ASP 43 13.564 11.573 18.836 1.00 5.85 1CRN 364 ATOM 296 C ASP 43 12.936 11.227 17.470 1.00 5.87 1CRN 365 ATOM 297 O ASP 43 11.720 11.040 17.428 1.00 7.29 1CRN 366 ATOM 298 CB ASP 43 12.933 12.737 19.580 1.00 6.72 1CRN 367 ATOM 299 CG ASP 43 13.140 14.094 18.958 1.00 8.59 1CRN 368 ATOM 300 OD1 ASP 43 14.109 14.303 18.212 1.00 9.59 1CRN 369 ATOM 301 OD2 ASP 43 12.267 14.963 19.265 1.00 11.45 1CRN 370 ATOM 302 N TYR 44 13.725 11.174 16.425 1.00 5.22 1CRN 371 ATOM 303 CA TYR 44 13.257 10.745 15.081 1.00 5.56 1CRN 372 ATOM 304 C TYR 44 14.275 9.687 14.612 1.00 4.61 1CRN 373 ATOM 305 O TYR 44 14.930 9.862 13.568 1.00 6.04 1CRN 374 ATOM 306 CB TYR 44 13.200 11.914 14.071 1.00 5.41 1CRN 375 ATOM 307 CG TYR 44 12.000 12.819 14.399 1.00 5.34 1CRN 376 ATOM 308 CD1 TYR 44 12.119 13.853 15.332 1.00 6.59 1CRN 377 ATOM 309 CD2 TYR 44 10.775 12.617 13.762 1.00 5.94 1CRN 378 ATOM 310 CE1 TYR 44 11.045 14.675 15.610 1.00 5.97 1CRN 379 ATOM 311 CE2 TYR 44 9.676 13.433 14.048 1.00 5.17 1CRN 380 ATOM 312 CZ TYR 44 9.802 14.456 14.996 1.00 5.96 1CRN 381 ATOM 313 OH TYR 44 8.740 15.265 15.269 1.00 8.60 1CRN 382 ATOM 314 N ALA 45 14.342 8.640 15.422 1.00 4.76 1CRN 383 ATOM 315 CA ALA 45 15.445 7.667 15.246 1.00 5.89 1CRN 384 ATOM 316 C ALA 45 15.171 6.533 14.280 1.00 6.67 1CRN 385 ATOM 317 O ALA 45 16.093 5.705 14.039 1.00 7.56 1CRN 386 ATOM 318 CB ALA 45 15.680 7.099 16.682 1.00 6.82 1CRN 387 ATOM 319 N ASN 46 13.966 6.502 13.739 1.00 5.80 1CRN 388 ATOM 320 CA ASN 46 13.512 5.395 12.878 1.00 6.15 1CRN 389 ATOM 321 C ASN 46 13.311 5.853 11.455 1.00 6.61 1CRN 390 ATOM 322 O ASN 46 13.733 6.929 11.026 1.00 7.18 1CRN 391 ATOM 323 CB ASN 46 12.266 4.769 13.501 1.00 7.27 1CRN 392 ATOM 324 CG ASN 46 12.538 4.304 14.922 1.00 7.98 1CRN 393 ATOM 325 OD1 ASN 46 11.982 4.849 15.886 1.00 11.00 1CRN 394 ATOM 326 ND2 ASN 46 13.407 3.298 15.015 1.00 10.32 1CRN 395 ATOM 327 OXT ASN 46 12.703 4.973 10.746 1.00 7.86 1CRN 396 TER 328 ASN 46 1CRN 397 CONECT 20 19 282 1CRN 398 CONECT 26 25 229 1CRN 399 CONECT 116 115 188 1CRN 400 CONECT 188 116 187 1CRN 401 CONECT 229 26 228 1CRN 402 CONECT 282 20 281 1CRN 403 MASTER 62 0 0 2 2 1 0 6 327 1 6 4 1CRND 6 END 1CRN 405 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J׊:îð0ÿ$ (%Â\ázÿñ-ƒRFÙQkøÀp‚R"L ×{wªÿ$ (%ÂÔï=å Júw¥Œ¶o¹”2úŽúù7e‚RÆØ¯Í7®”2fÞ»I}Ë”â±ÆüæC¥øu}; (e–}ß5êÿrÀrR"Ì÷Î)å¥Lù;‚R¦†á½›Ô‡±üA)K¿y… ”¸®ï¥Ì±ï{¦SýA)s~ðËý!àQJóR¸o¿üûŸÿÍAŠ–ŽòåÐ_¯®ô¾ûϨñRbÍ´VÌÞðS°gŸ€ÿüúj¿üöû¿¾þŽâ ïë—ÿ|Jf(û÷rasmol-2.7.6.0/data/3cro.pdb000077500000000000000000005012371336403434200154440ustar00rootroot00000000000000HEADER GENE REGULATING PROTEIN 26-JUL-90 3CRO 3CRO 2 COMPND 434 CRO PROTEIN COMPLEX WITH 20 BASE PAIR PIECE OF /DNA$ 3CRO 3 COMPND 2 CONTAINING OPERATOR /OR1$ 3CRO 4 SOURCE PHAGE 434 3CRO 5 AUTHOR A.MONDRAGON,S.C.HARRISON 3CRO 6 REVDAT 1 15-OCT-91 3CRO 0 3CRO 7 JRNL AUTH A.MONDRAGON,S.C.HARRISON 3CRO 8 JRNL TITL THE PHAGE 434 CRO(SLASH)/O=R=1$ COMPLEX AT 2.5 3CRO 9 JRNL TITL 2 ANGSTROMS RESOLUTION 3CRO 10 JRNL REF J.MOL.BIOL. V. 219 321 1991 3CRO 11 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 3CRO 12 REMARK 1 3CRO 13 REMARK 1 REFERENCE 1 3CRO 14 REMARK 1 AUTH A.MONDRAGON,C.WOLBERGER,S.C.HARRISON 3CRO 15 REMARK 1 TITL STRUCTURE OF PHAGE 434 CRO PROTEIN AT 2.35 3CRO 16 REMARK 1 TITL 2 ANGSTROMS RESOLUTION 3CRO 17 REMARK 1 REF J.MOL.BIOL. V. 205 179 1989 3CRO 18 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 3CRO 19 REMARK 1 REFERENCE 2 3CRO 20 REMARK 1 AUTH A.K.AGGARWAL,D.W.RODGERS,M.DROTTAR,M.PTASHNE, 3CRO 21 REMARK 1 AUTH 2 S.C.HARRISON 3CRO 22 REMARK 1 TITL RECOGNITION OF A /DNA$ OPERATOR BY THE REPRESSOR OF 3CRO 23 REMARK 1 TITL 2 PHAGE 434. A VIEW AT HIGH RESOLUTION 3CRO 24 REMARK 1 REF SCIENCE V. 242 899 1988 3CRO 25 REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 038 3CRO 26 REMARK 1 REFERENCE 3 3CRO 27 REMARK 1 AUTH J.E.ANDERSON,M.PTASHNE,S.C.HARRISON 3CRO 28 REMARK 1 TITL STRUCTURE OF THE REPRESSOR-OPERATOR COMPLEX OF 3CRO 29 REMARK 1 TITL 2 BACTERIOPHAGE 434 3CRO 30 REMARK 1 REF NATURE V. 326 846 1987 3CRO 31 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 3CRO 32 REMARK 2 3CRO 33 REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 3CRO 34 REMARK 3 3CRO 35 REMARK 3 REFINEMENT. BY THE CONSTRAINED-RESTRAINED LEAST-SQUARES 3CRO 36 REMARK 3 PROCEDURE OF J. SUSSMAN (PROGRAM *CORELS*). THIS WAS 3CRO 37 REMARK 3 FOLLOWED BY BY USE OF THE RESTRAINED LEAST-SQUARES PACKAGE 3CRO 38 REMARK 3 (*TNT*) OF L. F. TEN EYCK AND D. E. TRONRUD. THE R VALUE 3CRO 39 REMARK 3 IS 0.22 FOR DATA IN THE RESOLUTION RANGE 10.0 TO 2.5 3CRO 40 REMARK 3 ANGSTROMS. THE RMS DEVIATION FROM IDEALITY OF THE BOND 3CRO 41 REMARK 3 LENGTHS IS 0.01 ANGSTROMS. THE RMS DEVIATION FROM 3CRO 42 REMARK 3 IDEALITY OF THE BOND ANGLES IS 2.3 DEGREES. THE RMS 3CRO 43 REMARK 3 DEVIATION FROM IDEALITY OF THE PLANAR GROUPS IS 0.01 3CRO 44 REMARK 3 ANGSTROMS. 3CRO 45 REMARK 4 3CRO 46 REMARK 4 THE PROTEIN RESIDUE NUMBERING IS THE SAME AS THAT USED FOR 3CRO 47 REMARK 4 R1-69, WITH THE FIRST TWO RESIDUES NUMBERED -1 AND 0. THE 3CRO 48 REMARK 4 NUMBERING OF THE FIVE ALPHA HELICES COINCIDES WITH THAT 3CRO 49 REMARK 4 USED FOR SIMILAR REPRESSORS. 3CRO 50 REMARK 5 3CRO 51 REMARK 5 THE TWO PROTEIN DOMAINS HAVE BEEN ASSIGNED CHAIN INDICATORS 3CRO 52 REMARK 5 *L* AND *R*. THE TWO DNA CHAINS HAVE BEEN ASSIGNED CHAIN 3CRO 53 REMARK 5 INDICATORS *A* AND *B*. THE UNIT CELL CONTAINS TWO 3CRO 54 REMARK 5 COMPLEXES EACH OF WHICH CONSISTS OF A PROTEIN DIMER AND 3CRO 55 REMARK 5 TWO DIFFERENT STRANDS OF DNA. 3CRO 56 REMARK 6 3CRO 57 REMARK 6 THE DNA CHAINS ARE ALIGNED AS FOLLOWS 3CRO 58 REMARK 6 3CRO 59 REMARK 6 *B* 5(PRIME) T-A-T-A-C-A-A-G-A-A-A-G-T-T-T-G-T-A-C-T 3CRO 60 REMARK 6 *A* 3(PRIME) T-A-T-G-T-T-C-T-T-T-C-A-A-A-C-A-T-G-A-A 3CRO 61 REMARK 6 3CRO 62 REMARK 6 THE DNA CHAINS ARE NUMBERED SEQUENTIALLY. THE FOLLOWING 3CRO 63 REMARK 6 TABLE PRESENTS THE RELATIONSHIP BETWEEN THE SEQUENTIAL 3CRO 64 REMARK 6 DNA NUMBERING AND THAT USED IN THE PAPER CITED ON THE 3CRO 65 REMARK 6 *JRNL* RECORDS ABOVE: 3CRO 66 REMARK 6 3CRO 67 REMARK 6 PDB ENTRY PUBLISHED 3CRO 68 REMARK 6 --------- --------- 3CRO 69 REMARK 6 A A 1 -4R 3CRO 70 REMARK 6 A A 2 -3R 3CRO 71 REMARK 6 G A 3 -2R 3CRO 72 REMARK 6 T A 4 -1R 3CRO 73 REMARK 6 A A 5 1R 3CRO 74 REMARK 6 C A 6 2R 3CRO 75 REMARK 6 A A 7 3R 3CRO 76 REMARK 6 A A 8 4R 3CRO 77 REMARK 6 A A 9 5R 3CRO 78 REMARK 6 C A 10 6R 3CRO 79 REMARK 6 T A 11 7R 3CRO 80 REMARK 6 T A 12 7'L 3CRO 81 REMARK 6 T A 13 6'L 3CRO 82 REMARK 6 C A 14 5'L 3CRO 83 REMARK 6 T A 15 4'L 3CRO 84 REMARK 6 T A 16 3'L 3CRO 85 REMARK 6 G A 17 2'L 3CRO 86 REMARK 6 T A 18 1'L 3CRO 87 REMARK 6 A A 19 -1'L 3CRO 88 REMARK 6 T A 20 -2'L 3CRO 89 REMARK 6 T B 1 -3L 3CRO 90 REMARK 6 A B 2 -2L 3CRO 91 REMARK 6 T B 3 -1L 3CRO 92 REMARK 6 A B 4 1L 3CRO 93 REMARK 6 C B 5 2L 3CRO 94 REMARK 6 A B 6 3L 3CRO 95 REMARK 6 A B 7 4L 3CRO 96 REMARK 6 G B 8 5L 3CRO 97 REMARK 6 A B 9 6L 3CRO 98 REMARK 6 A B 10 7L 3CRO 99 REMARK 6 A B 11 7'R 3CRO 100 REMARK 6 G B 12 6'R 3CRO 101 REMARK 6 T B 13 5'R 3CRO 102 REMARK 6 T B 14 4'R 3CRO 103 REMARK 6 T B 15 3'R 3CRO 104 REMARK 6 G B 16 2'R 3CRO 105 REMARK 6 T B 17 1'R 3CRO 106 REMARK 6 A B 18 -1'R 3CRO 107 REMARK 6 C B 19 -2'R 3CRO 108 REMARK 6 T B 20 -3'R 3CRO 109 REMARK 7 3CRO 110 REMARK 7 DENSITY FOR THE LAST SIX CARBOXY TERMINAL RESIDUES (64 - 3CRO 111 REMARK 7 70) WAS NOT OBSERVED IN THE MAP AT ANY STAGE OF THE 3CRO 112 REMARK 7 REFINEMENT AND THESE RESIDUES ARE PROBABLY DISORDERED. 3CRO 113 SEQRES 1 A 20 A A G T A C A A A C T T T 3CRO 114 SEQRES 2 A 20 C T T G T A T 3CRO 115 SEQRES 1 B 20 T A T A C A A G A A A G T 3CRO 116 SEQRES 2 B 20 T T G T A C T 3CRO 117 SEQRES 1 L 71 MET GLN THR LEU SER GLU ARG LEU LYS LYS ARG ARG ILE 3CRO 118 SEQRES 2 L 71 ALA LEU LYS MET THR GLN THR GLU LEU ALA THR LYS ALA 3CRO 119 SEQRES 3 L 71 GLY VAL LYS GLN GLN SER ILE GLN LEU ILE GLU ALA GLY 3CRO 120 SEQRES 4 L 71 VAL THR LYS ARG PRO ARG PHE LEU PHE GLU ILE ALA MET 3CRO 121 SEQRES 5 L 71 ALA LEU ASN CYS ASP PRO VAL TRP LEU GLN TYR GLY THR 3CRO 122 SEQRES 6 L 71 LYS ARG GLY LYS ALA ALA 3CRO 123 SEQRES 1 R 71 MET GLN THR LEU SER GLU ARG LEU LYS LYS ARG ARG ILE 3CRO 124 SEQRES 2 R 71 ALA LEU LYS MET THR GLN THR GLU LEU ALA THR LYS ALA 3CRO 125 SEQRES 3 R 71 GLY VAL LYS GLN GLN SER ILE GLN LEU ILE GLU ALA GLY 3CRO 126 SEQRES 4 R 71 VAL THR LYS ARG PRO ARG PHE LEU PHE GLU ILE ALA MET 3CRO 127 SEQRES 5 R 71 ALA LEU ASN CYS ASP PRO VAL TRP LEU GLN TYR GLY THR 3CRO 128 SEQRES 6 R 71 LYS ARG GLY LYS ALA ALA 3CRO 129 FORMUL 5 HOH *25(H2 O1) 3CRO 130 HELIX 1 H1L THR L 1 ALA L 12 1 3CRO 131 HELIX 2 H2L THR L 16 THR L 22 1 3CRO 132 HELIX 3 H3L GLN L 28 ALA L 36 1 3CRO 133 HELIX 4 H4L LEU L 45 ALA L 51 1 3CRO 134 HELIX 5 H5L PRO L 56 TYR L 61 1 3CRO 135 HELIX 6 H1R THR R 1 ALA R 12 1 3CRO 136 HELIX 7 H2R THR R 16 THR R 22 1 3CRO 137 HELIX 8 H3R GLN R 28 ALA R 36 1 3CRO 138 HELIX 9 H4R LEU R 45 ALA R 51 1 3CRO 139 HELIX 10 H5R PRO R 56 TYR R 61 1 3CRO 140 CRYST1 49.200 47.600 61.700 90.00 109.50 90.00 P 21 2 3CRO 141 ORIGX1 1.000000 0.000000 0.000000 0.00000 3CRO 142 ORIGX2 0.000000 1.000000 0.000000 0.00000 3CRO 143 ORIGX3 0.000000 0.000000 1.000000 0.00000 3CRO 144 SCALE1 0.020325 0.000000 0.007198 0.00000 3CRO 145 SCALE2 0.000000 0.021008 0.000000 0.00000 3CRO 146 SCALE3 0.000000 0.000000 0.017194 0.00000 3CRO 147 ATOM 5 O5* A A 1 -16.851 -5.543 74.981 1.00 55.62 3CRO 148 ATOM 6 C5* A A 1 -18.254 -5.683 75.238 1.00 51.97 3CRO 149 ATOM 7 C4* A A 1 -18.600 -7.125 75.571 1.00 37.32 3CRO 150 ATOM 8 O4* A A 1 -19.740 -7.166 76.456 1.00 26.97 3CRO 151 ATOM 9 C3* A A 1 -18.978 -8.004 74.382 1.00 34.63 3CRO 152 ATOM 10 O3* A A 1 -18.314 -9.224 74.465 1.00 30.96 3CRO 153 ATOM 11 C2* A A 1 -20.466 -8.236 74.564 1.00 54.40 3CRO 154 ATOM 12 C1* A A 1 -20.537 -8.253 76.076 1.00 31.85 3CRO 155 ATOM 13 N9 A A 1 -21.868 -7.978 76.551 1.00 18.79 3CRO 156 ATOM 14 C8 A A 1 -22.501 -6.770 76.700 1.00 20.51 3CRO 157 ATOM 15 N7 A A 1 -23.737 -6.871 77.141 1.00 6.86 3CRO 158 ATOM 16 C5 A A 1 -23.910 -8.231 77.267 1.00 2.00 3CRO 159 ATOM 17 C6 A A 1 -24.991 -8.982 77.706 1.00 4.41 3CRO 160 ATOM 18 N6 A A 1 -26.139 -8.426 78.089 1.00 25.46 3CRO 161 ATOM 19 N1 A A 1 -24.843 -10.320 77.721 1.00 17.48 3CRO 162 ATOM 20 C2 A A 1 -23.670 -10.850 77.325 1.00 23.15 3CRO 163 ATOM 21 N3 A A 1 -22.565 -10.234 76.906 1.00 10.26 3CRO 164 ATOM 22 C4 A A 1 -22.765 -8.921 76.906 1.00 2.00 3CRO 165 ATOM 23 P A A 2 -17.690 -9.753 73.096 1.00 52.33 3CRO 166 ATOM 24 O1P A A 2 -17.749 -8.630 72.143 1.00 54.51 3CRO 167 ATOM 25 O2P A A 2 -16.391 -10.393 73.416 1.00 57.35 3CRO 168 ATOM 26 O5* A A 2 -18.732 -10.876 72.617 1.00 34.49 3CRO 169 ATOM 27 C5* A A 2 -18.900 -12.035 73.415 1.00 33.78 3CRO 170 ATOM 28 C4* A A 2 -20.136 -12.815 73.019 1.00 17.78 3CRO 171 ATOM 29 O4* A A 2 -21.297 -12.294 73.703 1.00 25.15 3CRO 172 ATOM 30 C3* A A 2 -20.475 -12.785 71.536 1.00 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-15.630 69.695 1.00 31.98 3CRO 190 ATOM 48 C5* G A 3 -22.752 -15.772 70.892 1.00 22.35 3CRO 191 ATOM 49 C4* G A 3 -24.247 -15.708 70.647 1.00 38.60 3CRO 192 ATOM 50 O4* G A 3 -24.796 -14.517 71.261 1.00 40.62 3CRO 193 ATOM 51 C3* G A 3 -24.720 -15.697 69.185 1.00 35.40 3CRO 194 ATOM 52 O3* G A 3 -25.779 -16.642 69.040 1.00 29.52 3CRO 195 ATOM 53 C2* G A 3 -25.248 -14.276 69.010 1.00 25.28 3CRO 196 ATOM 54 C1* G A 3 -25.789 -14.020 70.404 1.00 16.94 3CRO 197 ATOM 55 N9 G A 3 -25.956 -12.616 70.675 1.00 8.23 3CRO 198 ATOM 56 C8 G A 3 -25.120 -11.574 70.338 1.00 3.94 3CRO 199 ATOM 57 N7 G A 3 -25.593 -10.403 70.696 1.00 15.95 3CRO 200 ATOM 58 C5 G A 3 -26.812 -10.697 71.316 1.00 7.98 3CRO 201 ATOM 59 C6 G A 3 -27.770 -9.831 71.904 1.00 15.83 3CRO 202 ATOM 60 O6 G A 3 -27.730 -8.598 72.016 1.00 16.57 3CRO 203 ATOM 61 N1 G A 3 -28.854 -10.531 72.420 1.00 7.35 3CRO 204 ATOM 62 C2 G A 3 -29.009 -11.890 72.362 1.00 9.48 3CRO 205 ATOM 63 N2 G A 3 -30.138 -12.349 72.915 1.00 17.09 3CRO 206 ATOM 64 N3 G A 3 -28.122 -12.728 71.811 1.00 2.00 3CRO 207 ATOM 65 C4 G A 3 -27.047 -12.059 71.315 1.00 2.92 3CRO 208 ATOM 66 P T A 4 -26.334 -17.073 67.612 1.00 10.11 3CRO 209 ATOM 67 O1P T A 4 -25.720 -16.171 66.616 1.00 2.00 3CRO 210 ATOM 68 O2P T A 4 -26.201 -18.530 67.446 1.00 5.29 3CRO 211 ATOM 69 O5* T A 4 -27.893 -16.772 67.776 1.00 2.00 3CRO 212 ATOM 70 C5* T A 4 -28.551 -17.125 68.962 1.00 12.75 3CRO 213 ATOM 71 C4* T A 4 -29.793 -16.282 69.163 1.00 19.72 3CRO 214 ATOM 72 O4* T A 4 -29.450 -14.881 69.327 1.00 21.32 3CRO 215 ATOM 73 C3* T A 4 -30.810 -16.320 68.030 1.00 13.19 3CRO 216 ATOM 74 O3* T A 4 -32.075 -16.597 68.566 1.00 22.67 3CRO 217 ATOM 75 C2* T A 4 -30.780 -14.889 67.488 1.00 20.76 3CRO 218 ATOM 76 C1* T A 4 -30.506 -14.125 68.772 1.00 13.05 3CRO 219 ATOM 77 N1 T A 4 -29.979 -12.743 68.592 1.00 13.76 3CRO 220 ATOM 78 C2 T A 4 -30.662 -11.670 69.141 1.00 16.83 3CRO 221 ATOM 79 O2 T A 4 -31.720 -11.766 69.732 1.00 22.62 3CRO 222 ATOM 80 N3 T A 4 -30.049 -10.456 68.956 1.00 17.24 3CRO 223 ATOM 81 C4 T A 4 -28.850 -10.222 68.294 1.00 17.81 3CRO 224 ATOM 82 O4 T A 4 -28.416 -9.081 68.181 1.00 19.02 3CRO 225 ATOM 83 C5 T A 4 -28.201 -11.387 67.765 1.00 2.00 3CRO 226 ATOM 84 C5M T A 4 -26.905 -11.256 67.027 1.00 6.89 3CRO 227 ATOM 85 C6 T A 4 -28.780 -12.569 67.948 1.00 2.00 3CRO 228 ATOM 86 P A A 5 -33.292 -16.704 67.554 1.00 41.45 3CRO 229 ATOM 87 O1P A A 5 -32.746 -16.582 66.171 1.00 26.88 3CRO 230 ATOM 88 O2P A A 5 -34.084 -17.898 67.926 1.00 35.68 3CRO 231 ATOM 89 O5* A A 5 -34.132 -15.386 67.926 1.00 42.19 3CRO 232 ATOM 90 C5* A A 5 -35.047 -15.352 69.021 1.00 13.92 3CRO 233 ATOM 91 C4* A A 5 -35.678 -13.975 69.162 1.00 2.79 3CRO 234 ATOM 92 O4* A A 5 -34.657 -12.969 68.963 1.00 12.21 3CRO 235 ATOM 93 C3* A A 5 -36.775 -13.645 68.151 1.00 25.68 3CRO 236 ATOM 94 O3* A A 5 -37.846 -13.023 68.803 1.00 35.20 3CRO 237 ATOM 95 C2* A A 5 -36.104 -12.668 67.186 1.00 29.88 3CRO 238 ATOM 96 C1* A A 5 -35.166 -11.958 68.135 1.00 3.80 3CRO 239 ATOM 97 N9 A A 5 -34.042 -11.331 67.481 1.00 3.61 3CRO 240 ATOM 98 C8 A A 5 -33.111 -11.889 66.659 1.00 7.46 3CRO 241 ATOM 99 N7 A A 5 -32.203 -11.028 66.243 1.00 26.63 3CRO 242 ATOM 100 C5 A A 5 -32.564 -9.834 66.855 1.00 2.00 3CRO 243 ATOM 101 C6 A A 5 -32.016 -8.538 66.824 1.00 7.28 3CRO 244 ATOM 102 N6 A A 5 -30.929 -8.209 66.126 1.00 8.53 3CRO 245 ATOM 103 N1 A A 5 -32.638 -7.579 67.535 1.00 32.48 3CRO 246 ATOM 104 C2 A A 5 -33.727 -7.906 68.240 1.00 35.40 3CRO 247 ATOM 105 N3 A A 5 -34.327 -9.086 68.350 1.00 11.06 3CRO 248 ATOM 106 C4 A A 5 -33.689 -10.011 67.624 1.00 6.05 3CRO 249 ATOM 107 P C A 6 -39.244 -12.997 68.045 1.00 43.32 3CRO 250 ATOM 108 O1P C A 6 -38.993 -12.591 66.648 1.00 53.17 3CRO 251 ATOM 109 O2P C A 6 -39.927 -14.279 68.333 1.00 44.16 3CRO 252 ATOM 110 O5* C A 6 -40.021 -11.812 68.792 1.00 46.52 3CRO 253 ATOM 111 C5* C A 6 -39.297 -10.772 69.420 1.00 49.76 3CRO 254 ATOM 112 C4* C A 6 -39.526 -9.451 68.718 1.00 54.58 3CRO 255 ATOM 113 O4* C A 6 -38.295 -9.045 68.077 1.00 55.37 3CRO 256 ATOM 114 C3* C A 6 -40.600 -9.453 67.625 1.00 61.63 3CRO 257 ATOM 115 O3* C A 6 -41.437 -8.276 67.749 1.00 85.78 3CRO 258 ATOM 116 C2* C A 6 -39.765 -9.425 66.345 1.00 38.79 3CRO 259 ATOM 117 C1* C A 6 -38.610 -8.560 66.800 1.00 29.60 3CRO 260 ATOM 118 N1 C A 6 -37.421 -8.677 65.964 1.00 13.15 3CRO 261 ATOM 119 C2 C A 6 -36.627 -7.537 65.823 1.00 18.84 3CRO 262 ATOM 120 O2 C A 6 -36.975 -6.498 66.402 1.00 21.73 3CRO 263 ATOM 121 N3 C A 6 -35.509 -7.602 65.053 1.00 9.37 3CRO 264 ATOM 122 C4 C A 6 -35.188 -8.750 64.456 1.00 16.63 3CRO 265 ATOM 123 N4 C A 6 -34.082 -8.777 63.704 1.00 39.30 3CRO 266 ATOM 124 C5 C A 6 -35.983 -9.926 64.606 1.00 15.67 3CRO 267 ATOM 125 C6 C A 6 -37.082 -9.850 65.368 1.00 6.39 3CRO 268 ATOM 126 P A A 7 -42.914 -8.169 67.108 1.00 65.26 3CRO 269 ATOM 127 O1P A A 7 -43.017 -9.203 66.059 1.00 74.17 3CRO 270 ATOM 128 O2P A A 7 -43.923 -8.137 68.197 1.00 47.80 3CRO 271 ATOM 129 O5* A A 7 -42.886 -6.716 66.422 1.00 55.97 3CRO 272 ATOM 130 C5* A A 7 -41.974 -5.718 66.902 1.00 52.71 3CRO 273 ATOM 131 C4* A A 7 -41.752 -4.610 65.882 1.00 49.49 3CRO 274 ATOM 132 O4* A A 7 -40.396 -4.658 65.355 1.00 48.78 3CRO 275 ATOM 133 C3* A A 7 -42.667 -4.644 64.660 1.00 38.38 3CRO 276 ATOM 134 O3* A A 7 -42.939 -3.336 64.257 1.00 53.58 3CRO 277 ATOM 135 C2* A A 7 -41.796 -5.291 63.610 1.00 11.51 3CRO 278 ATOM 136 C1* A A 7 -40.471 -4.634 63.945 1.00 22.15 3CRO 279 ATOM 137 N9 A A 7 -39.338 -5.342 63.366 1.00 15.01 3CRO 280 ATOM 138 C8 A A 7 -39.244 -6.664 63.026 1.00 2.00 3CRO 281 ATOM 139 N7 A A 7 -38.091 -6.983 62.477 1.00 20.72 3CRO 282 ATOM 140 C5 A A 7 -37.395 -5.790 62.462 1.00 10.26 3CRO 283 ATOM 141 C6 A A 7 -36.105 -5.458 62.017 1.00 27.40 3CRO 284 ATOM 142 N6 A A 7 -35.277 -6.365 61.485 1.00 7.99 3CRO 285 ATOM 143 N1 A A 7 -35.709 -4.161 62.140 1.00 35.83 3CRO 286 ATOM 144 C2 A A 7 -36.557 -3.273 62.688 1.00 28.86 3CRO 287 ATOM 145 N3 A A 7 -37.794 -3.475 63.149 1.00 32.15 3CRO 288 ATOM 146 C4 A A 7 -38.150 -4.766 63.003 1.00 22.38 3CRO 289 ATOM 147 P A A 8 -44.451 -2.870 64.196 1.00 49.42 3CRO 290 ATOM 148 O1P A A 8 -45.075 -3.472 62.994 1.00 32.22 3CRO 291 ATOM 149 O2P A A 8 -45.046 -3.069 65.539 1.00 55.98 3CRO 292 ATOM 150 O5* A A 8 -44.266 -1.323 63.967 1.00 30.15 3CRO 293 ATOM 151 C5* A A 8 -44.399 -0.877 62.661 1.00 50.23 3CRO 294 ATOM 152 C4* A A 8 -43.095 -0.270 62.228 1.00 55.47 3CRO 295 ATOM 153 O4* A A 8 -42.091 -1.306 62.081 1.00 61.17 3CRO 296 ATOM 154 C3* A A 8 -43.156 0.453 60.902 1.00 48.62 3CRO 297 ATOM 155 O3* A A 8 -42.388 1.626 61.006 1.00 44.79 3CRO 298 ATOM 156 C2* A A 8 -42.530 -0.556 59.943 1.00 49.67 3CRO 299 ATOM 157 C1* A A 8 -41.448 -1.132 60.836 1.00 31.11 3CRO 300 ATOM 158 N9 A A 8 -40.879 -2.408 60.379 1.00 30.41 3CRO 301 ATOM 159 C8 A A 8 -41.494 -3.628 60.213 1.00 37.03 3CRO 302 ATOM 160 N7 A A 8 -40.685 -4.587 59.792 1.00 15.09 3CRO 303 ATOM 161 C5 A A 8 -39.455 -3.950 59.677 1.00 8.31 3CRO 304 ATOM 162 C6 A A 8 -38.178 -4.399 59.278 1.00 8.36 3CRO 305 ATOM 163 N6 A A 8 -37.922 -5.651 58.898 1.00 19.70 3CRO 306 ATOM 164 N1 A A 8 -37.164 -3.506 59.278 1.00 19.85 3CRO 307 ATOM 165 C2 A A 8 -37.413 -2.243 59.648 1.00 21.62 3CRO 308 ATOM 166 N3 A A 8 -38.565 -1.701 60.040 1.00 29.96 3CRO 309 ATOM 167 C4 A A 8 -39.557 -2.612 60.034 1.00 31.00 3CRO 310 ATOM 168 P A A 9 -42.641 2.712 59.885 1.00 45.48 3CRO 311 ATOM 169 O1P A A 9 -43.898 2.327 59.200 1.00 34.52 3CRO 312 ATOM 170 O2P A A 9 -42.490 4.058 60.487 1.00 63.50 3CRO 313 ATOM 171 O5* A A 9 -41.402 2.463 58.916 1.00 26.15 3CRO 314 ATOM 172 C5* A A 9 -40.444 3.485 58.739 1.00 36.81 3CRO 315 ATOM 173 C4* A A 9 -39.361 3.007 57.802 1.00 40.47 3CRO 316 ATOM 174 O4* A A 9 -39.236 1.566 57.917 1.00 52.67 3CRO 317 ATOM 175 C3* A A 9 -39.597 3.298 56.324 1.00 50.30 3CRO 318 ATOM 176 O3* A A 9 -38.357 3.690 55.761 1.00 59.90 3CRO 319 ATOM 177 C2* A A 9 -40.050 1.938 55.786 1.00 56.87 3CRO 320 ATOM 178 C1* A A 9 -39.176 1.016 56.624 1.00 48.30 3CRO 321 ATOM 179 N9 A A 9 -39.623 -0.372 56.674 1.00 28.05 3CRO 322 ATOM 180 C8 A A 9 -40.851 -0.852 57.026 1.00 9.84 3CRO 323 ATOM 181 N7 A A 9 -40.935 -2.160 56.973 1.00 18.32 3CRO 324 ATOM 182 C5 A A 9 -39.676 -2.562 56.544 1.00 2.00 3CRO 325 ATOM 183 C6 A A 9 -39.127 -3.829 56.279 1.00 16.51 3CRO 326 ATOM 184 N6 A A 9 -39.816 -4.963 56.427 1.00 49.13 3CRO 327 ATOM 185 N1 A A 9 -37.845 -3.890 55.862 1.00 9.65 3CRO 328 ATOM 186 C2 A A 9 -37.166 -2.747 55.737 1.00 22.22 3CRO 329 ATOM 187 N3 A A 9 -37.578 -1.498 55.958 1.00 23.00 3CRO 330 ATOM 188 C4 A A 9 -38.858 -1.477 56.357 1.00 11.46 3CRO 331 ATOM 189 P C A 10 -38.277 4.741 54.570 1.00 69.17 3CRO 332 ATOM 190 O1P C A 10 -39.667 5.051 54.161 1.00 67.94 3CRO 333 ATOM 191 O2P C A 10 -37.351 5.829 54.973 1.00 53.37 3CRO 334 ATOM 192 O5* C A 10 -37.565 3.884 53.420 1.00 85.02 3CRO 335 ATOM 193 C5* C A 10 -36.360 3.175 53.692 1.00 66.31 3CRO 336 ATOM 194 C4* C A 10 -36.133 2.060 52.687 1.00 51.98 3CRO 337 ATOM 195 O4* C A 10 -36.792 0.857 53.145 1.00 41.45 3CRO 338 ATOM 196 C3* C A 10 -36.615 2.302 51.250 1.00 48.34 3CRO 339 ATOM 197 O3* C A 10 -35.619 1.813 50.362 1.00 50.71 3CRO 340 ATOM 198 C2* C A 10 -37.867 1.438 51.173 1.00 31.24 3CRO 341 ATOM 199 C1* C A 10 -37.421 0.275 52.042 1.00 25.41 3CRO 342 ATOM 200 N1 C A 10 -38.512 -0.593 52.496 1.00 2.89 3CRO 343 ATOM 201 C2 C A 10 -38.194 -1.915 52.694 1.00 2.00 3CRO 344 ATOM 202 O2 C A 10 -37.016 -2.255 52.509 1.00 13.78 3CRO 345 ATOM 203 N3 C A 10 -39.172 -2.771 53.072 1.00 2.00 3CRO 346 ATOM 204 C4 C A 10 -40.413 -2.315 53.252 1.00 2.00 3CRO 347 ATOM 205 N4 C A 10 -41.357 -3.182 53.627 1.00 15.30 3CRO 348 ATOM 206 C5 C A 10 -40.750 -0.952 53.057 1.00 2.18 3CRO 349 ATOM 207 C6 C A 10 -39.775 -0.133 52.677 1.00 6.52 3CRO 350 ATOM 208 P T A 11 -35.449 2.325 48.859 1.00 50.07 3CRO 351 ATOM 209 O1P T A 11 -36.779 2.739 48.350 1.00 51.67 3CRO 352 ATOM 210 O2P T A 11 -34.288 3.237 48.804 1.00 52.52 3CRO 353 ATOM 211 O5* T A 11 -34.998 0.990 48.140 1.00 47.40 3CRO 354 ATOM 212 C5* T A 11 -34.567 -0.046 48.986 1.00 39.18 3CRO 355 ATOM 213 C4* T A 11 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1.00 20.22 3CRO 372 ATOM 230 O2P T A 12 -32.353 -2.554 44.746 1.00 6.72 3CRO 373 ATOM 231 O5* T A 12 -34.379 -3.837 44.247 1.00 21.43 3CRO 374 ATOM 232 C5* T A 12 -33.964 -4.942 44.972 1.00 2.35 3CRO 375 ATOM 233 C4* T A 12 -34.911 -6.087 44.753 1.00 2.00 3CRO 376 ATOM 234 O4* T A 12 -36.155 -5.827 45.430 1.00 2.00 3CRO 377 ATOM 235 C3* T A 12 -35.260 -6.344 43.303 1.00 7.83 3CRO 378 ATOM 236 O3* T A 12 -35.283 -7.725 43.104 1.00 12.95 3CRO 379 ATOM 237 C2* T A 12 -36.656 -5.765 43.219 1.00 11.52 3CRO 380 ATOM 238 C1* T A 12 -37.190 -6.179 44.576 1.00 2.76 3CRO 381 ATOM 239 N1 T A 12 -38.384 -5.407 44.951 1.00 4.96 3CRO 382 ATOM 240 C2 T A 12 -39.482 -6.094 45.394 1.00 7.99 3CRO 383 ATOM 241 O2 T A 12 -39.506 -7.300 45.537 1.00 18.80 3CRO 384 ATOM 242 N3 T A 12 -40.554 -5.307 45.690 1.00 2.00 3CRO 385 ATOM 243 C4 T A 12 -40.636 -3.929 45.566 1.00 26.27 3CRO 386 ATOM 244 O4 T A 12 -41.672 -3.342 45.866 1.00 38.65 3CRO 387 ATOM 245 C5 T A 12 -39.453 -3.280 45.082 1.00 20.57 3CRO 388 ATOM 246 C5M T A 12 -39.431 -1.787 44.923 1.00 9.88 3CRO 389 ATOM 247 C6 T A 12 -38.397 -4.041 44.793 1.00 25.27 3CRO 390 ATOM 248 P T A 13 -35.504 -8.359 41.661 1.00 15.06 3CRO 391 ATOM 249 O1P T A 13 -35.683 -7.277 40.655 1.00 17.56 3CRO 392 ATOM 250 O2P T A 13 -34.456 -9.379 41.452 1.00 10.22 3CRO 393 ATOM 251 O5* T A 13 -36.893 -9.082 41.960 1.00 2.00 3CRO 394 ATOM 252 C5* T A 13 -36.880 -10.297 42.674 1.00 2.00 3CRO 395 ATOM 253 C4* T A 13 -38.293 -10.779 42.846 1.00 2.00 3CRO 396 ATOM 254 O4* T A 13 -39.091 -9.653 43.267 1.00 12.15 3CRO 397 ATOM 255 C3* T A 13 -38.942 -11.253 41.555 1.00 15.83 3CRO 398 ATOM 256 O3* T A 13 -39.809 -12.301 41.851 1.00 22.83 3CRO 399 ATOM 257 C2* T A 13 -39.751 -10.042 41.137 1.00 14.23 3CRO 400 ATOM 258 C1* T A 13 -40.257 -9.639 42.497 1.00 15.65 3CRO 401 ATOM 259 N1 T A 13 -40.869 -8.297 42.519 1.00 20.93 3CRO 402 ATOM 260 C2 T A 13 -42.099 -8.219 43.080 1.00 20.12 3CRO 403 ATOM 261 O2 T A 13 -42.631 -9.210 43.541 1.00 19.14 3CRO 404 ATOM 262 N3 T A 13 -42.669 -6.960 43.065 1.00 22.38 3CRO 405 ATOM 263 C4 T A 13 -42.103 -5.804 42.536 1.00 20.93 3CRO 406 ATOM 264 O4 T A 13 -42.706 -4.734 42.592 1.00 7.44 3CRO 407 ATOM 265 C5 T A 13 -40.791 -5.972 41.963 1.00 4.26 3CRO 408 ATOM 266 C5M T A 13 -40.078 -4.797 41.365 1.00 3.89 3CRO 409 ATOM 267 C6 T A 13 -40.246 -7.196 41.974 1.00 21.00 3CRO 410 ATOM 268 P C A 14 -40.095 -13.388 40.746 1.00 7.83 3CRO 411 ATOM 269 O1P C A 14 -39.737 -12.834 39.427 1.00 12.55 3CRO 412 ATOM 270 O2P C A 14 -39.479 -14.647 41.204 1.00 16.75 3CRO 413 ATOM 271 O5* C A 14 -41.662 -13.483 40.903 1.00 2.00 3CRO 414 ATOM 272 C5* C A 14 -42.122 -13.424 42.214 1.00 5.34 3CRO 415 ATOM 273 C4* C A 14 -43.617 -13.271 42.228 1.00 3.08 3CRO 416 ATOM 274 O4* C A 14 -43.929 -11.864 42.303 1.00 9.65 3CRO 417 ATOM 275 C3* C A 14 -44.316 -13.789 40.977 1.00 10.48 3CRO 418 ATOM 276 O3* C A 14 -45.606 -14.244 41.340 1.00 8.57 3CRO 419 ATOM 277 C2* C A 14 -44.415 -12.534 40.127 1.00 22.27 3CRO 420 ATOM 278 C1* C A 14 -44.742 -11.514 41.207 1.00 14.93 3CRO 421 ATOM 279 N1 C A 14 -44.484 -10.088 40.794 1.00 3.53 3CRO 422 ATOM 280 C2 C A 14 -45.475 -9.150 41.073 1.00 4.05 3CRO 423 ATOM 281 O2 C A 14 -46.498 -9.528 41.655 1.00 37.64 3CRO 424 ATOM 282 N3 C A 14 -45.287 -7.860 40.702 1.00 2.00 3CRO 425 ATOM 283 C4 C A 14 -44.164 -7.506 40.062 1.00 6.86 3CRO 426 ATOM 284 N4 C A 14 -44.010 -6.225 39.693 1.00 15.98 3CRO 427 ATOM 285 C5 C A 14 -43.145 -8.451 39.768 1.00 8.66 3CRO 428 ATOM 286 C6 C A 14 -43.346 -9.718 40.143 1.00 2.00 3CRO 429 ATOM 287 P T A 15 -46.482 -14.882 40.186 1.00 15.21 3CRO 430 ATOM 288 O1P T A 15 -45.659 -14.838 38.971 1.00 6.82 3CRO 431 ATOM 289 O2P T A 15 -47.062 -16.154 40.658 1.00 8.53 3CRO 432 ATOM 290 O5* T A 15 -47.680 -13.840 40.077 1.00 10.12 3CRO 433 ATOM 291 C5* T A 15 -48.758 -14.066 40.956 1.00 2.00 3CRO 434 ATOM 292 C4* T A 15 -49.523 -12.796 41.199 1.00 2.00 3CRO 435 ATOM 293 O4* T A 15 -48.699 -11.632 40.912 1.00 7.91 3CRO 436 ATOM 294 C3* T A 15 -50.694 -12.684 40.280 1.00 15.58 3CRO 437 ATOM 295 O3* T A 15 -51.733 -12.181 40.977 1.00 28.30 3CRO 438 ATOM 296 C2* T A 15 -50.236 -11.710 39.221 1.00 35.28 3CRO 439 ATOM 297 C1* T A 15 -49.431 -10.764 40.087 1.00 8.18 3CRO 440 ATOM 298 N1 T A 15 -48.524 -9.924 39.262 1.00 2.00 3CRO 441 ATOM 299 C2 T A 15 -48.885 -8.618 39.074 1.00 12.77 3CRO 442 ATOM 300 O2 T A 15 -49.869 -8.133 39.601 1.00 33.77 3CRO 443 ATOM 301 N3 T A 15 -48.046 -7.896 38.258 1.00 9.71 3CRO 444 ATOM 302 C4 T A 15 -46.923 -8.374 37.602 1.00 4.54 3CRO 445 ATOM 303 O4 T A 15 -46.242 -7.634 36.897 1.00 15.24 3CRO 446 ATOM 304 C5 T A 15 -46.621 -9.750 37.832 1.00 2.00 3CRO 447 ATOM 305 C5M T A 15 -45.410 -10.352 37.178 1.00 29.11 3CRO 448 ATOM 306 C6 T A 15 -47.427 -10.454 38.631 1.00 2.00 3CRO 449 ATOM 307 P T A 16 -53.014 -13.035 40.648 1.00 26.55 3CRO 450 ATOM 308 O1P T A 16 -53.490 -13.606 41.925 1.00 31.35 3CRO 451 ATOM 309 O2P T A 16 -52.630 -13.898 39.507 1.00 28.43 3CRO 452 ATOM 310 O5* T A 16 -54.017 -11.916 40.129 1.00 50.14 3CRO 453 ATOM 311 C5* T A 16 -54.667 -11.130 41.106 1.00 66.23 3CRO 454 ATOM 312 C4* T A 16 -54.989 -9.758 40.563 1.00 61.48 3CRO 455 ATOM 313 O4* T A 16 -53.799 -9.187 39.962 1.00 41.49 3CRO 456 ATOM 314 C3* T A 16 -56.068 -9.744 39.479 1.00 55.61 3CRO 457 ATOM 315 O3* T A 16 -56.958 -8.678 39.706 1.00 73.10 3CRO 458 ATOM 316 C2* T A 16 -55.272 -9.500 38.212 1.00 33.86 3CRO 459 ATOM 317 C1* T A 16 -54.196 -8.578 38.767 1.00 35.13 3CRO 460 ATOM 318 N1 T A 16 -53.041 -8.465 37.886 1.00 14.24 3CRO 461 ATOM 319 C2 T A 16 -52.565 -7.208 37.609 1.00 20.33 3CRO 462 ATOM 320 O2 T A 16 -53.045 -6.182 38.076 1.00 47.60 3CRO 463 ATOM 321 N3 T A 16 -51.498 -7.191 36.755 1.00 15.03 3CRO 464 ATOM 322 C4 T A 16 -50.879 -8.284 36.164 1.00 18.96 3CRO 465 ATOM 323 O4 T A 16 -49.919 -8.115 35.410 1.00 11.56 3CRO 466 ATOM 324 C5 T A 16 -51.436 -9.569 36.512 1.00 2.19 3CRO 467 ATOM 325 C5M T A 16 -50.842 -10.829 35.962 1.00 2.00 3CRO 468 ATOM 326 C6 T A 16 -52.482 -9.592 37.339 1.00 16.65 3CRO 469 ATOM 327 P G A 17 -58.264 -8.567 38.803 1.00 64.97 3CRO 470 ATOM 328 O1P G A 17 -58.277 -9.712 37.857 1.00 22.33 3CRO 471 ATOM 329 O2P G A 17 -59.410 -8.290 39.715 1.00 77.61 3CRO 472 ATOM 330 O5* G A 17 -57.966 -7.263 37.953 1.00 49.38 3CRO 473 ATOM 331 C5* G A 17 -57.837 -7.459 36.574 1.00 30.72 3CRO 474 ATOM 332 C4* G A 17 -57.382 -6.188 35.896 1.00 14.76 3CRO 475 ATOM 333 O4* G A 17 -55.934 -6.196 35.748 1.00 22.14 3CRO 476 ATOM 334 C3* G A 17 -57.946 -6.034 34.495 1.00 30.53 3CRO 477 ATOM 335 O3* G A 17 -58.217 -4.680 34.275 1.00 48.22 3CRO 478 ATOM 336 C2* G A 17 -56.804 -6.535 33.616 1.00 32.45 3CRO 479 ATOM 337 C1* G A 17 -55.608 -6.007 34.386 1.00 19.03 3CRO 480 ATOM 338 N9 G A 17 -54.360 -6.684 34.054 1.00 10.71 3CRO 481 ATOM 339 C8 G A 17 -54.021 -8.004 34.171 1.00 15.91 3CRO 482 ATOM 340 N7 G A 17 -52.815 -8.272 33.736 1.00 13.00 3CRO 483 ATOM 341 C5 G A 17 -52.325 -7.061 33.318 1.00 2.00 3CRO 484 ATOM 342 C6 G A 17 -51.071 -6.742 32.764 1.00 27.42 3CRO 485 ATOM 343 O6 G A 17 -50.112 -7.497 32.527 1.00 39.64 3CRO 486 ATOM 344 N1 G A 17 -50.989 -5.387 32.459 1.00 32.45 3CRO 487 ATOM 345 C2 G A 17 -51.995 -4.473 32.666 1.00 35.17 3CRO 488 ATOM 346 N2 G A 17 -51.723 -3.211 32.312 1.00 45.98 3CRO 489 ATOM 347 N3 G A 17 -53.179 -4.767 33.193 1.00 29.72 3CRO 490 ATOM 348 C4 G A 17 -53.268 -6.075 33.494 1.00 9.54 3CRO 491 ATOM 349 P T A 18 -59.236 -4.242 33.136 1.00 38.75 3CRO 492 ATOM 350 O1P T A 18 -60.604 -4.392 33.665 1.00 42.08 3CRO 493 ATOM 351 O2P T A 18 -58.772 -2.936 32.623 1.00 46.27 3CRO 494 ATOM 352 O5* T A 18 -58.996 -5.332 32.000 1.00 24.19 3CRO 495 ATOM 353 C5* T A 18 -58.893 -4.919 30.620 1.00 45.89 3CRO 496 ATOM 354 C4* T A 18 -57.670 -4.049 30.326 1.00 31.88 3CRO 497 ATOM 355 O4* T A 18 -56.437 -4.682 30.769 1.00 34.82 3CRO 498 ATOM 356 C3* T A 18 -57.458 -3.751 28.853 1.00 44.03 3CRO 499 ATOM 357 O3* T A 18 -56.961 -2.444 28.720 1.00 51.07 3CRO 500 ATOM 358 C2* T A 18 -56.402 -4.771 28.456 1.00 31.42 3CRO 501 ATOM 359 C1* T A 18 -55.525 -4.737 29.693 1.00 11.76 3CRO 502 ATOM 360 N1 T A 18 -54.651 -5.955 29.803 1.00 14.61 3CRO 503 ATOM 361 C2 T A 18 -53.331 -5.785 29.477 1.00 12.81 3CRO 504 ATOM 362 O2 T A 18 -52.876 -4.712 29.143 1.00 33.05 3CRO 505 ATOM 363 N3 T A 18 -52.562 -6.921 29.549 1.00 11.39 3CRO 506 ATOM 364 C4 T A 18 -52.986 -8.190 29.902 1.00 10.03 3CRO 507 ATOM 365 O4 T A 18 -52.188 -9.113 29.936 1.00 15.10 3CRO 508 ATOM 366 C5 T A 18 -54.375 -8.310 30.230 1.00 7.85 3CRO 509 ATOM 367 C5M T A 18 -54.902 -9.650 30.652 1.00 22.80 3CRO 510 ATOM 368 C6 T A 18 -55.147 -7.207 30.155 1.00 6.42 3CRO 511 ATOM 369 P A A 19 -57.466 -1.595 27.474 1.00 40.18 3CRO 512 ATOM 370 O1P A A 19 -58.403 -2.451 26.698 1.00 34.40 3CRO 513 ATOM 371 O2P A A 19 -57.892 -0.280 27.989 1.00 51.52 3CRO 514 ATOM 372 O5* A A 19 -56.136 -1.392 26.621 1.00 22.34 3CRO 515 ATOM 373 C5* A A 19 -55.040 -0.714 27.170 1.00 5.79 3CRO 516 ATOM 374 C4* A A 19 -53.791 -1.012 26.364 1.00 10.76 3CRO 517 ATOM 375 O4* A A 19 -53.310 -2.338 26.689 1.00 33.21 3CRO 518 ATOM 376 C3* A A 19 -53.945 -0.986 24.841 1.00 21.88 3CRO 519 ATOM 377 O3* A A 19 -52.790 -0.406 24.264 1.00 18.64 3CRO 520 ATOM 378 C2* A A 19 -54.011 -2.465 24.486 1.00 29.82 3CRO 521 ATOM 379 C1* A A 19 -53.010 -3.016 25.488 1.00 34.41 3CRO 522 ATOM 380 N9 A A 19 -53.105 -4.462 25.705 1.00 3.20 3CRO 523 ATOM 381 C8 A A 19 -54.166 -5.180 26.178 1.00 2.00 3CRO 524 ATOM 382 N7 A A 19 -53.933 -6.460 26.260 1.00 18.50 3CRO 525 ATOM 383 C5 A A 19 -52.632 -6.587 25.803 1.00 2.35 3CRO 526 ATOM 384 C6 A A 19 -51.798 -7.705 25.648 1.00 11.61 3CRO 527 ATOM 385 N6 A A 19 -52.184 -8.950 25.950 1.00 21.10 3CRO 528 ATOM 386 N1 A A 19 -50.553 -7.491 25.170 1.00 16.32 3CRO 529 ATOM 387 C2 A A 19 -50.182 -6.236 24.870 1.00 20.05 3CRO 530 ATOM 388 N3 A A 19 -50.876 -5.107 24.987 1.00 11.58 3CRO 531 ATOM 389 C4 A A 19 -52.109 -5.365 25.456 1.00 2.00 3CRO 532 ATOM 390 P T A 20 -52.873 0.373 22.872 1.00 44.90 3CRO 533 ATOM 391 O1P T A 20 -54.088 -0.079 22.156 1.00 60.36 3CRO 534 ATOM 392 O2P T A 20 -52.637 1.812 23.114 1.00 37.91 3CRO 535 ATOM 393 O5* T A 20 -51.594 -0.176 22.112 1.00 41.98 3CRO 536 ATOM 394 C5* T A 20 -50.580 -0.819 22.847 1.00 42.15 3CRO 537 ATOM 395 C4* T A 20 -49.877 -1.821 21.963 1.00 51.41 3CRO 538 ATOM 396 O4* T A 20 -50.222 -3.161 22.393 1.00 62.47 3CRO 539 ATOM 397 C3* T A 20 -50.260 -1.745 20.488 1.00 51.10 3CRO 540 ATOM 398 O3* T A 20 -49.095 -1.921 19.698 1.00 53.27 3CRO 541 ATOM 399 C2* T A 20 -51.235 -2.913 20.328 1.00 51.78 3CRO 542 ATOM 400 C1* T A 20 -50.588 -3.919 21.264 1.00 29.83 3CRO 543 ATOM 401 N1 T A 20 -51.464 -5.049 21.703 1.00 3.91 3CRO 544 ATOM 402 C2 T A 20 -50.858 -6.258 21.939 1.00 3.48 3CRO 545 ATOM 403 O2 T A 20 -49.655 -6.438 21.796 1.00 15.08 3CRO 546 ATOM 404 N3 T A 20 -51.717 -7.254 22.347 1.00 4.93 3CRO 547 ATOM 405 C4 T A 20 -53.093 -7.162 22.536 1.00 19.09 3CRO 548 ATOM 406 O4 T A 20 -53.751 -8.150 22.907 1.00 14.52 3CRO 549 ATOM 407 C5 T A 20 -53.644 -5.864 22.267 1.00 5.26 3CRO 550 ATOM 408 C5M T A 20 -55.113 -5.626 22.429 1.00 35.68 3CRO 551 ATOM 409 C6 T A 20 -52.817 -4.887 21.878 1.00 2.00 3CRO 552 TER 410 T A 20 3CRO 553 ATOM 415 O5* T B 1 -55.231 -19.025 20.750 1.00 49.50 3CRO 554 ATOM 416 C5* T B 1 -54.322 -19.784 19.967 1.00 56.94 3CRO 555 ATOM 417 C4* T B 1 -53.045 -19.016 19.679 1.00 41.16 3CRO 556 ATOM 418 O4* T B 1 -53.322 -17.632 19.347 1.00 48.36 3CRO 557 ATOM 419 C3* T B 1 -52.026 -18.975 20.808 1.00 21.52 3CRO 558 ATOM 420 O3* T B 1 -50.766 -19.071 20.232 1.00 20.09 3CRO 559 ATOM 421 C2* T B 1 -52.217 -17.583 21.396 1.00 18.78 3CRO 560 ATOM 422 C1* T B 1 -52.477 -16.797 20.119 1.00 33.61 3CRO 561 ATOM 423 N1 T B 1 -53.166 -15.475 20.296 1.00 13.16 3CRO 562 ATOM 424 C2 T B 1 -52.537 -14.362 19.799 1.00 14.33 3CRO 563 ATOM 425 O2 T B 1 -51.445 -14.399 19.252 1.00 28.79 3CRO 564 ATOM 426 N3 T B 1 -53.240 -13.197 19.971 1.00 7.02 3CRO 565 ATOM 427 C4 T B 1 -54.489 -13.041 20.560 1.00 20.02 3CRO 566 ATOM 428 O4 T B 1 -55.013 -11.930 20.634 1.00 27.71 3CRO 567 ATOM 429 C5 T B 1 -55.084 -14.247 21.051 1.00 23.60 3CRO 568 ATOM 430 C5M T B 1 -56.430 -14.195 21.713 1.00 43.92 3CRO 569 ATOM 431 C6 T B 1 -54.405 -15.390 20.897 1.00 4.29 3CRO 570 ATOM 432 P A B 2 -49.512 -19.393 21.144 1.00 30.07 3CRO 571 ATOM 433 O1P A B 2 -49.993 -19.907 22.442 1.00 45.90 3CRO 572 ATOM 434 O2P A B 2 -48.578 -20.176 20.307 1.00 31.60 3CRO 573 ATOM 435 O5* A B 2 -48.864 -17.960 21.382 1.00 35.24 3CRO 574 ATOM 436 C5* A B 2 -47.721 -17.671 20.623 1.00 38.01 3CRO 575 ATOM 437 C4* A B 2 -47.169 -16.321 20.991 1.00 19.92 3CRO 576 ATOM 438 O4* A B 2 -48.243 -15.359 21.048 1.00 4.88 3CRO 577 ATOM 439 C3* A B 2 -46.458 -16.260 22.338 1.00 7.57 3CRO 578 ATOM 440 O3* A B 2 -45.244 -15.590 22.109 1.00 15.72 3CRO 579 ATOM 441 C2* A B 2 -47.421 -15.432 23.188 1.00 11.15 3CRO 580 ATOM 442 C1* A B 2 -47.994 -14.505 22.127 1.00 2.51 3CRO 581 ATOM 443 N9 A B 2 -49.247 -13.849 22.482 1.00 2.00 3CRO 582 ATOM 444 C8 A B 2 -50.324 -14.374 23.114 1.00 2.00 3CRO 583 ATOM 445 N7 A B 2 -51.305 -13.514 23.292 1.00 3.47 3CRO 584 ATOM 446 C5 A B 2 -50.843 -12.346 22.719 1.00 2.00 3CRO 585 ATOM 447 C6 A B 2 -51.401 -11.043 22.578 1.00 3.67 3CRO 586 ATOM 448 N6 A B 2 -52.613 -10.667 23.008 1.00 10.89 3CRO 587 ATOM 449 N1 A B 2 -50.646 -10.113 21.984 1.00 2.00 3CRO 588 ATOM 450 C2 A B 2 -49.430 -10.451 21.536 1.00 10.59 3CRO 589 ATOM 451 N3 A B 2 -48.797 -11.619 21.617 1.00 14.02 3CRO 590 ATOM 452 C4 A B 2 -49.567 -12.536 22.226 1.00 2.00 3CRO 591 ATOM 453 P T B 3 -44.008 -15.649 23.097 1.00 21.94 3CRO 592 ATOM 454 O1P T B 3 -44.474 -16.337 24.321 1.00 20.34 3CRO 593 ATOM 455 O2P T B 3 -42.813 -16.103 22.354 1.00 2.97 3CRO 594 ATOM 456 O5* T B 3 -43.769 -14.099 23.405 1.00 53.63 3CRO 595 ATOM 457 C5* T B 3 -43.943 -13.137 22.370 1.00 28.72 3CRO 596 ATOM 458 C4* T B 3 -44.291 -11.763 22.928 1.00 23.76 3CRO 597 ATOM 459 O4* T B 3 -45.719 -11.647 23.183 1.00 15.06 3CRO 598 ATOM 460 C3* T B 3 -43.582 -11.315 24.222 1.00 10.67 3CRO 599 ATOM 461 O3* T B 3 -43.107 -9.977 24.042 1.00 25.04 3CRO 600 ATOM 462 C2* T B 3 -44.730 -11.319 25.224 1.00 2.00 3CRO 601 ATOM 463 C1* T B 3 -45.857 -10.839 24.327 1.00 2.00 3CRO 602 ATOM 464 N1 T B 3 -47.189 -11.046 24.878 1.00 2.00 3CRO 603 ATOM 465 C2 T B 3 -48.042 -9.972 24.919 1.00 2.25 3CRO 604 ATOM 466 O2 T B 3 -47.717 -8.862 24.521 1.00 7.97 3CRO 605 ATOM 467 N3 T B 3 -49.286 -10.247 25.448 1.00 2.00 3CRO 606 ATOM 468 C4 T B 3 -49.732 -11.481 25.908 1.00 2.00 3CRO 607 ATOM 469 O4 T B 3 -50.874 -11.600 26.361 1.00 3.95 3CRO 608 ATOM 470 C5 T B 3 -48.774 -12.548 25.830 1.00 2.00 3CRO 609 ATOM 471 C5M T B 3 -49.132 -13.920 26.309 1.00 25.39 3CRO 610 ATOM 472 C6 T B 3 -47.570 -12.285 25.324 1.00 2.00 3CRO 611 ATOM 473 P A B 4 -41.899 -9.285 24.828 1.00 15.62 3CRO 612 ATOM 474 O1P A B 4 -41.724 -10.016 26.097 1.00 38.26 3CRO 613 ATOM 475 O2P A B 4 -40.746 -9.102 23.920 1.00 2.00 3CRO 614 ATOM 476 O5* A B 4 -42.477 -7.825 25.125 1.00 20.81 3CRO 615 ATOM 477 C5* A B 4 -43.307 -7.114 24.198 1.00 2.00 3CRO 616 ATOM 478 C4* A B 4 -44.148 -6.070 24.917 1.00 2.00 3CRO 617 ATOM 479 O4* A B 4 -45.409 -6.677 25.321 1.00 2.05 3CRO 618 ATOM 480 C3* A B 4 -43.505 -5.523 26.196 1.00 20.25 3CRO 619 ATOM 481 O3* A B 4 -43.695 -4.102 26.323 1.00 13.77 3CRO 620 ATOM 482 C2* A B 4 -44.242 -6.290 27.285 1.00 28.67 3CRO 621 ATOM 483 C1* A B 4 -45.630 -6.376 26.674 1.00 2.00 3CRO 622 ATOM 484 N9 A B 4 -46.420 -7.414 27.287 1.00 2.00 3CRO 623 ATOM 485 C8 A B 4 -46.086 -8.717 27.524 1.00 2.00 3CRO 624 ATOM 486 N7 A B 4 -47.028 -9.387 28.147 1.00 2.00 3CRO 625 ATOM 487 C5 A B 4 -48.019 -8.451 28.341 1.00 2.00 3CRO 626 ATOM 488 C6 A B 4 -49.265 -8.537 28.944 1.00 2.00 3CRO 627 ATOM 489 N6 A B 4 -49.714 -9.666 29.472 1.00 8.89 3CRO 628 ATOM 490 N1 A B 4 -50.027 -7.429 28.986 1.00 8.78 3CRO 629 ATOM 491 C2 A B 4 -49.546 -6.312 28.429 1.00 6.03 3CRO 630 ATOM 492 N3 A B 4 -48.373 -6.119 27.826 1.00 9.17 3CRO 631 ATOM 493 C4 A B 4 -47.661 -7.239 27.815 1.00 2.00 3CRO 632 ATOM 494 P C B 5 -42.574 -3.207 27.045 1.00 19.59 3CRO 633 ATOM 495 O1P C B 5 -41.755 -4.099 27.911 1.00 24.64 3CRO 634 ATOM 496 O2P C B 5 -41.887 -2.388 26.032 1.00 2.00 3CRO 635 ATOM 497 O5* C B 5 -43.485 -2.249 27.932 1.00 10.66 3CRO 636 ATOM 498 C5* C B 5 -44.578 -1.591 27.314 1.00 21.28 3CRO 637 ATOM 499 C4* C B 5 -45.626 -1.157 28.330 1.00 6.82 3CRO 638 ATOM 500 O4* C B 5 -46.483 -2.278 28.682 1.00 27.85 3CRO 639 ATOM 501 C3* C B 5 -45.098 -0.594 29.641 1.00 11.71 3CRO 640 ATOM 502 O3* C B 5 -45.990 0.424 30.103 1.00 20.10 3CRO 641 ATOM 503 C2* C B 5 -45.171 -1.823 30.530 1.00 8.36 3CRO 642 ATOM 504 C1* C B 5 -46.497 -2.420 30.083 1.00 9.68 3CRO 643 ATOM 505 N1 C B 5 -46.688 -3.877 30.487 1.00 15.78 3CRO 644 ATOM 506 C2 C B 5 -47.944 -4.282 30.933 1.00 26.99 3CRO 645 ATOM 507 O2 C B 5 -48.861 -3.451 30.954 1.00 43.97 3CRO 646 ATOM 508 N3 C B 5 -48.119 -5.574 31.328 1.00 2.00 3CRO 647 ATOM 509 C4 C B 5 -47.097 -6.432 31.286 1.00 9.08 3CRO 648 ATOM 510 N4 C B 5 -47.301 -7.697 31.679 1.00 36.16 3CRO 649 ATOM 511 C5 C B 5 -45.816 -6.036 30.842 1.00 2.00 3CRO 650 ATOM 512 C6 C B 5 -45.656 -4.764 30.471 1.00 2.56 3CRO 651 ATOM 513 P A B 6 -45.521 1.750 30.879 1.00 10.82 3CRO 652 ATOM 514 O1P A B 6 -44.229 1.502 31.555 1.00 10.92 3CRO 653 ATOM 515 O2P A B 6 -45.641 2.907 29.970 1.00 31.31 3CRO 654 ATOM 516 O5* A B 6 -46.691 1.834 31.947 1.00 2.60 3CRO 655 ATOM 517 C5* A B 6 -48.032 1.505 31.611 1.00 14.59 3CRO 656 ATOM 518 C4* A B 6 -48.852 1.324 32.875 1.00 16.09 3CRO 657 ATOM 519 O4* A B 6 -49.040 -0.095 33.112 1.00 33.14 3CRO 658 ATOM 520 C3* A B 6 -48.184 1.872 34.139 1.00 35.30 3CRO 659 ATOM 521 O3* A B 6 -49.167 2.397 35.044 1.00 63.50 3CRO 660 ATOM 522 C2* A B 6 -47.532 0.622 34.710 1.00 24.99 3CRO 661 ATOM 523 C1* A B 6 -48.622 -0.396 34.421 1.00 11.79 3CRO 662 ATOM 524 N9 A B 6 -48.129 -1.760 34.448 1.00 13.84 3CRO 663 ATOM 525 C8 A B 6 -46.865 -2.210 34.192 1.00 8.64 3CRO 664 ATOM 526 N7 A B 6 -46.737 -3.507 34.323 1.00 32.16 3CRO 665 ATOM 527 C5 A B 6 -48.000 -3.932 34.690 1.00 2.00 3CRO 666 ATOM 528 C6 A B 6 -48.518 -5.203 34.977 1.00 3.53 3CRO 667 ATOM 529 N6 A B 6 -47.781 -6.318 34.936 1.00 31.28 3CRO 668 ATOM 530 N1 A B 6 -49.816 -5.282 35.319 1.00 4.73 3CRO 669 ATOM 531 C2 A B 6 -50.536 -4.153 35.364 1.00 15.10 3CRO 670 ATOM 532 N3 A B 6 -50.157 -2.900 35.111 1.00 18.53 3CRO 671 ATOM 533 C4 A B 6 -48.865 -2.865 34.777 1.00 14.08 3CRO 672 ATOM 534 P A B 7 -49.050 3.818 35.802 1.00 34.95 3CRO 673 ATOM 535 O1P A B 7 -47.770 3.878 36.532 1.00 31.55 3CRO 674 ATOM 536 O2P A B 7 -49.409 4.899 34.863 1.00 74.69 3CRO 675 ATOM 537 O5* A B 7 -50.221 3.682 36.860 1.00 6.11 3CRO 676 ATOM 538 C5* A B 7 -49.766 3.309 38.148 1.00 51.89 3CRO 677 ATOM 539 C4* A B 7 -50.578 2.201 38.808 1.00 37.57 3CRO 678 ATOM 540 O4* A B 7 -50.270 0.883 38.260 1.00 18.90 3CRO 679 ATOM 541 C3* A B 7 -50.288 2.093 40.296 1.00 43.28 3CRO 680 ATOM 542 O3* A B 7 -51.462 1.729 40.969 1.00 30.64 3CRO 681 ATOM 543 C2* A B 7 -49.236 0.998 40.357 1.00 49.08 3CRO 682 ATOM 544 C1* A B 7 -49.799 0.051 39.310 1.00 29.35 3CRO 683 ATOM 545 N9 A B 7 -48.826 -0.942 38.839 1.00 14.44 3CRO 684 ATOM 546 C8 A B 7 -47.498 -0.773 38.522 1.00 6.90 3CRO 685 ATOM 547 N7 A B 7 -46.892 -1.878 38.167 1.00 9.29 3CRO 686 ATOM 548 C5 A B 7 -47.883 -2.844 38.287 1.00 2.00 3CRO 687 ATOM 549 C6 A B 7 -47.877 -4.228 38.066 1.00 2.44 3CRO 688 ATOM 550 N6 A B 7 -46.785 -4.882 37.669 1.00 3.13 3CRO 689 ATOM 551 N1 A B 7 -49.023 -4.911 38.292 1.00 2.86 3CRO 690 ATOM 552 C2 A B 7 -50.097 -4.230 38.710 1.00 12.20 3CRO 691 ATOM 553 N3 A B 7 -50.225 -2.920 38.938 1.00 19.68 3CRO 692 ATOM 554 C4 A B 7 -49.071 -2.284 38.709 1.00 2.00 3CRO 693 ATOM 555 P G B 8 -51.621 2.317 42.430 1.00 46.99 3CRO 694 ATOM 556 O1P G B 8 -50.366 3.053 42.743 1.00 40.38 3CRO 695 ATOM 557 O2P G B 8 -52.941 2.983 42.490 1.00 60.58 3CRO 696 ATOM 558 O5* G B 8 -51.694 0.993 43.308 1.00 46.89 3CRO 697 ATOM 559 C5* G B 8 -52.600 -0.004 42.891 1.00 41.62 3CRO 698 ATOM 560 C4* G B 8 -52.166 -1.360 43.397 1.00 28.18 3CRO 699 ATOM 561 O4* G B 8 -51.171 -1.938 42.515 1.00 33.69 3CRO 700 ATOM 562 C3* G B 8 -51.547 -1.368 44.787 1.00 40.25 3CRO 701 ATOM 563 O3* G B 8 -52.052 -2.483 45.475 1.00 47.44 3CRO 702 ATOM 564 C2* G B 8 -50.065 -1.547 44.491 1.00 35.61 3CRO 703 ATOM 565 C1* G B 8 -50.167 -2.496 43.314 1.00 27.16 3CRO 704 ATOM 566 N9 G B 8 -48.940 -2.599 42.549 1.00 17.64 3CRO 705 ATOM 567 C8 G B 8 -48.037 -1.613 42.243 1.00 28.22 3CRO 706 ATOM 568 N7 G B 8 -47.010 -2.049 41.565 1.00 37.97 3CRO 707 ATOM 569 C5 G B 8 -47.247 -3.416 41.426 1.00 11.62 3CRO 708 ATOM 570 C6 G B 8 -46.469 -4.408 40.788 1.00 19.22 3CRO 709 ATOM 571 O6 G B 8 -45.393 -4.268 40.181 1.00 26.76 3CRO 710 ATOM 572 N1 G B 8 -47.065 -5.663 40.883 1.00 19.00 3CRO 711 ATOM 573 C2 G B 8 -48.256 -5.919 41.514 1.00 20.79 3CRO 712 ATOM 574 N2 G B 8 -48.665 -7.189 41.491 1.00 29.70 3CRO 713 ATOM 575 N3 G B 8 -48.997 -5.000 42.119 1.00 18.53 3CRO 714 ATOM 576 C4 G B 8 -48.431 -3.771 42.029 1.00 10.53 3CRO 715 ATOM 577 P A B 9 -52.165 -2.457 47.058 1.00 51.65 3CRO 716 ATOM 578 O1P A B 9 -50.797 -2.213 47.580 1.00 47.99 3CRO 717 ATOM 579 O2P A B 9 -53.274 -1.562 47.445 1.00 61.40 3CRO 718 ATOM 580 O5* A B 9 -52.631 -3.959 47.353 1.00 56.45 3CRO 719 ATOM 581 C5* A B 9 -52.924 -4.819 46.253 1.00 32.12 3CRO 720 ATOM 582 C4* A B 9 -52.064 -6.077 46.268 1.00 19.63 3CRO 721 ATOM 583 O4* A B 9 -50.806 -5.851 45.573 1.00 28.91 3CRO 722 ATOM 584 C3* A B 9 -51.684 -6.636 47.640 1.00 20.46 3CRO 723 ATOM 585 O3* A B 9 -51.810 -8.068 47.612 1.00 46.35 3CRO 724 ATOM 586 C2* A B 9 -50.216 -6.234 47.751 1.00 13.86 3CRO 725 ATOM 587 C1* A B 9 -49.782 -6.468 46.313 1.00 3.26 3CRO 726 ATOM 588 N9 A B 9 -48.531 -5.824 45.969 1.00 2.00 3CRO 727 ATOM 589 C8 A B 9 -48.112 -4.559 46.272 1.00 10.50 3CRO 728 ATOM 590 N7 A B 9 -46.916 -4.267 45.801 1.00 9.67 3CRO 729 ATOM 591 C5 A B 9 -46.530 -5.420 45.150 1.00 2.00 3CRO 730 ATOM 592 C6 A B 9 -45.365 -5.761 44.446 1.00 18.63 3CRO 731 ATOM 593 N6 A B 9 -44.329 -4.931 44.267 1.00 10.34 3CRO 732 ATOM 594 N1 A B 9 -45.309 -6.996 43.917 1.00 29.80 3CRO 733 ATOM 595 C2 A B 9 -46.346 -7.830 44.087 1.00 16.17 3CRO 734 ATOM 596 N3 A B 9 -47.493 -7.624 44.727 1.00 10.89 3CRO 735 ATOM 597 C4 A B 9 -47.517 -6.389 45.244 1.00 9.49 3CRO 736 ATOM 598 P A B 10 -51.662 -8.961 48.937 1.00 39.21 3CRO 737 ATOM 599 O1P A B 10 -51.673 -8.051 50.107 1.00 57.92 3CRO 738 ATOM 600 O2P A B 10 -52.649 -10.048 48.849 1.00 23.72 3CRO 739 ATOM 601 O5* A B 10 -50.210 -9.608 48.774 1.00 19.70 3CRO 740 ATOM 602 C5* A B 10 -50.103 -10.988 48.473 1.00 29.45 3CRO 741 ATOM 603 C4* A B 10 -48.673 -11.381 48.145 1.00 25.34 3CRO 742 ATOM 604 O4* A B 10 -47.946 -10.266 47.561 1.00 2.00 3CRO 743 ATOM 605 C3* A B 10 -47.838 -11.841 49.341 1.00 20.94 3CRO 744 ATOM 606 O3* A B 10 -47.017 -12.939 48.969 1.00 18.26 3CRO 745 ATOM 607 C2* A B 10 -46.980 -10.622 49.623 1.00 37.57 3CRO 746 ATOM 608 C1* A B 10 -46.681 -10.212 48.192 1.00 24.18 3CRO 747 ATOM 609 N9 A B 10 -46.129 -8.868 48.090 1.00 11.55 3CRO 748 ATOM 610 C8 A B 10 -46.606 -7.717 48.663 1.00 6.94 3CRO 749 ATOM 611 N7 A B 10 -45.875 -6.662 48.396 1.00 13.61 3CRO 750 ATOM 612 C5 A B 10 -44.854 -7.159 47.595 1.00 6.92 3CRO 751 ATOM 613 C6 A B 10 -43.758 -6.536 46.981 1.00 25.08 3CRO 752 ATOM 614 N6 A B 10 -43.533 -5.228 47.102 1.00 29.68 3CRO 753 ATOM 615 N1 A B 10 -42.909 -7.304 46.247 1.00 12.16 3CRO 754 ATOM 616 C2 A B 10 -43.168 -8.611 46.171 1.00 14.40 3CRO 755 ATOM 617 N3 A B 10 -44.180 -9.308 46.693 1.00 17.06 3CRO 756 ATOM 618 C4 A B 10 -44.989 -8.515 47.408 1.00 2.00 3CRO 757 ATOM 619 P A B 11 -46.710 -14.035 50.088 1.00 52.09 3CRO 758 ATOM 620 O1P A B 11 -47.198 -13.512 51.392 1.00 45.20 3CRO 759 ATOM 621 O2P A B 11 -47.187 -15.348 49.591 1.00 67.33 3CRO 760 ATOM 622 O5* A B 11 -45.118 -14.063 50.083 1.00 54.79 3CRO 761 ATOM 623 C5* A B 11 -44.463 -14.364 48.862 1.00 49.97 3CRO 762 ATOM 624 C4* A B 11 -43.029 -13.872 48.874 1.00 47.24 3CRO 763 ATOM 625 O4* A B 11 -42.961 -12.440 48.661 1.00 28.88 3CRO 764 ATOM 626 C3* A B 11 -42.248 -14.119 50.160 1.00 34.81 3CRO 765 ATOM 627 O3* A B 11 -40.930 -14.357 49.792 1.00 27.13 3CRO 766 ATOM 628 C2* A B 11 -42.326 -12.765 50.835 1.00 13.24 3CRO 767 ATOM 629 C1* A B 11 -42.095 -11.890 49.620 1.00 2.00 3CRO 768 ATOM 630 N9 A B 11 -42.481 -10.510 49.857 1.00 3.99 3CRO 769 ATOM 631 C8 A B 11 -43.561 -10.044 50.573 1.00 6.94 3CRO 770 ATOM 632 N7 A B 11 -43.627 -8.731 50.613 1.00 13.01 3CRO 771 ATOM 633 C5 A B 11 -42.512 -8.313 49.877 1.00 4.23 3CRO 772 ATOM 634 C6 A B 11 -41.991 -7.035 49.556 1.00 24.86 3CRO 773 ATOM 635 N6 A B 11 -42.561 -5.879 49.932 1.00 14.91 3CRO 774 ATOM 636 N1 A B 11 -40.853 -6.987 48.823 1.00 26.67 3CRO 775 ATOM 637 C2 A B 11 -40.278 -8.131 48.439 1.00 11.97 3CRO 776 ATOM 638 N3 A B 11 -40.666 -9.380 48.692 1.00 19.89 3CRO 777 ATOM 639 C4 A B 11 -41.797 -9.401 49.416 1.00 2.00 3CRO 778 ATOM 640 P G B 12 -39.934 -14.954 50.857 1.00 7.83 3CRO 779 ATOM 641 O1P G B 12 -40.705 -15.243 52.084 1.00 8.30 3CRO 780 ATOM 642 O2P G B 12 -39.119 -15.984 50.210 1.00 10.64 3CRO 781 ATOM 643 O5* G B 12 -38.829 -13.836 51.022 1.00 22.60 3CRO 782 ATOM 644 C5* G B 12 -37.976 -13.682 49.880 1.00 32.14 3CRO 783 ATOM 645 C4* G B 12 -37.114 -12.439 49.991 1.00 23.61 3CRO 784 ATOM 646 O4* G B 12 -37.973 -11.283 50.166 1.00 30.24 3CRO 785 ATOM 647 C3* G B 12 -36.133 -12.425 51.162 1.00 16.45 3CRO 786 ATOM 648 O3* G B 12 -34.901 -11.892 50.726 1.00 20.82 3CRO 787 ATOM 649 C2* G B 12 -36.827 -11.495 52.153 1.00 27.73 3CRO 788 ATOM 650 C1* G B 12 -37.431 -10.495 51.183 1.00 11.44 3CRO 789 ATOM 651 N9 G B 12 -38.472 -9.669 51.759 1.00 11.97 3CRO 790 ATOM 652 C8 G B 12 -39.621 -10.056 52.407 1.00 11.53 3CRO 791 ATOM 653 N7 G B 12 -40.323 -9.034 52.843 1.00 30.33 3CRO 792 ATOM 654 C5 G B 12 -39.583 -7.904 52.472 1.00 26.80 3CRO 793 ATOM 655 C6 G B 12 -39.838 -6.514 52.675 1.00 29.90 3CRO 794 ATOM 656 O6 G B 12 -40.807 -5.984 53.247 1.00 22.81 3CRO 795 ATOM 657 N1 G B 12 -38.828 -5.704 52.131 1.00 17.81 3CRO 796 ATOM 658 C2 G B 12 -37.712 -6.181 51.481 1.00 22.70 3CRO 797 ATOM 659 N2 G B 12 -36.845 -5.264 51.028 1.00 29.94 3CRO 798 ATOM 660 N3 G B 12 -37.460 -7.475 51.293 1.00 23.89 3CRO 799 ATOM 661 C4 G B 12 -38.437 -8.279 51.805 1.00 20.95 3CRO 800 ATOM 662 P T B 13 -33.542 -12.203 51.505 1.00 27.26 3CRO 801 ATOM 663 O1P T B 13 -33.896 -12.772 52.812 1.00 23.97 3CRO 802 ATOM 664 O2P T B 13 -32.612 -12.944 50.628 1.00 23.79 3CRO 803 ATOM 665 O5* T B 13 -32.947 -10.736 51.706 1.00 25.49 3CRO 804 ATOM 666 C5* T B 13 -33.038 -9.730 50.705 1.00 21.04 3CRO 805 ATOM 667 C4* T B 13 -32.749 -8.362 51.311 1.00 27.15 3CRO 806 ATOM 668 O4* T B 13 -33.968 -7.783 51.865 1.00 18.70 3CRO 807 ATOM 669 C3* T B 13 -31.742 -8.386 52.461 1.00 28.34 3CRO 808 ATOM 670 O3* T B 13 -30.876 -7.259 52.393 1.00 33.80 3CRO 809 ATOM 671 C2* T B 13 -32.640 -8.327 53.691 1.00 29.79 3CRO 810 ATOM 672 C1* T B 13 -33.719 -7.381 53.198 1.00 16.73 3CRO 811 ATOM 673 N1 T B 13 -34.988 -7.450 53.982 1.00 3.80 3CRO 812 ATOM 674 C2 T B 13 -35.583 -6.265 54.342 1.00 8.63 3CRO 813 ATOM 675 O2 T B 13 -35.119 -5.183 54.058 1.00 36.71 3CRO 814 ATOM 676 N3 T B 13 -36.747 -6.387 55.048 1.00 2.00 3CRO 815 ATOM 677 C4 T B 13 -37.367 -7.563 55.414 1.00 3.14 3CRO 816 ATOM 678 O4 T B 13 -38.416 -7.539 56.047 1.00 15.41 3CRO 817 ATOM 679 C5 T B 13 -36.691 -8.761 55.016 1.00 4.77 3CRO 818 ATOM 680 C5M T B 13 -37.284 -10.080 55.370 1.00 6.22 3CRO 819 ATOM 681 C6 T B 13 -35.550 -8.658 54.326 1.00 15.34 3CRO 820 ATOM 682 P T B 14 -29.562 -7.178 53.309 1.00 24.22 3CRO 821 ATOM 683 O1P T B 14 -29.626 -8.282 54.285 1.00 27.49 3CRO 822 ATOM 684 O2P T B 14 -28.377 -7.053 52.437 1.00 3.95 3CRO 823 ATOM 685 O5* T B 14 -29.765 -5.784 54.065 1.00 33.24 3CRO 824 ATOM 686 C5* T B 14 -29.957 -4.562 53.328 1.00 21.10 3CRO 825 ATOM 687 C4* T B 14 -30.650 -3.494 54.171 1.00 3.07 3CRO 826 ATOM 688 O4* T B 14 -31.949 -3.970 54.624 1.00 10.48 3CRO 827 ATOM 689 C3* T B 14 -29.911 -3.056 55.437 1.00 8.91 3CRO 828 ATOM 690 O3* T B 14 -30.005 -1.683 55.605 1.00 24.24 3CRO 829 ATOM 691 C2* T B 14 -30.698 -3.720 56.552 1.00 30.13 3CRO 830 ATOM 692 C1* T B 14 -32.099 -3.623 55.979 1.00 10.81 3CRO 831 ATOM 693 N1 T B 14 -33.032 -4.566 56.623 1.00 22.19 3CRO 832 ATOM 694 C2 T B 14 -34.192 -4.038 57.133 1.00 34.28 3CRO 833 ATOM 695 O2 T B 14 -34.465 -2.854 57.045 1.00 33.07 3CRO 834 ATOM 696 N3 T B 14 -35.021 -4.957 57.741 1.00 36.53 3CRO 835 ATOM 697 C4 T B 14 -34.783 -6.323 57.888 1.00 17.78 3CRO 836 ATOM 698 O4 T B 14 -35.594 -7.051 58.451 1.00 12.43 3CRO 837 ATOM 699 C5 T B 14 -33.546 -6.793 57.346 1.00 10.86 3CRO 838 ATOM 700 C5M T B 14 -33.214 -8.243 57.460 1.00 11.73 3CRO 839 ATOM 701 C6 T B 14 -32.730 -5.909 56.750 1.00 18.98 3CRO 840 ATOM 702 P T B 15 -28.761 -0.922 56.229 1.00 39.06 3CRO 841 ATOM 703 O1P T B 15 -28.208 -1.759 57.313 1.00 46.32 3CRO 842 ATOM 704 O2P T B 15 -27.896 -0.482 55.101 1.00 36.72 3CRO 843 ATOM 705 O5* T B 15 -29.477 0.349 56.880 1.00 40.74 3CRO 844 ATOM 706 C5* T B 15 -30.874 0.469 56.671 1.00 34.31 3CRO 845 ATOM 707 C4* T B 15 -31.593 0.885 57.937 1.00 26.30 3CRO 846 ATOM 708 O4* T B 15 -32.479 -0.178 58.381 1.00 12.49 3CRO 847 ATOM 709 C3* T B 15 -30.682 1.207 59.117 1.00 33.55 3CRO 848 ATOM 710 O3* T B 15 -31.258 2.239 59.921 1.00 45.23 3CRO 849 ATOM 711 C2* T B 15 -30.683 -0.113 59.856 1.00 41.65 3CRO 850 ATOM 712 C1* T B 15 -32.144 -0.496 59.709 1.00 16.35 3CRO 851 ATOM 713 N1 T B 15 -32.369 -1.934 59.964 1.00 3.68 3CRO 852 ATOM 714 C2 T B 15 -33.502 -2.255 60.635 1.00 6.11 3CRO 853 ATOM 715 O2 T B 15 -34.304 -1.415 60.977 1.00 21.39 3CRO 854 ATOM 716 N3 T B 15 -33.672 -3.594 60.878 1.00 11.60 3CRO 855 ATOM 717 C4 T B 15 -32.815 -4.619 60.504 1.00 12.52 3CRO 856 ATOM 718 O4 T B 15 -33.097 -5.781 60.782 1.00 30.99 3CRO 857 ATOM 719 C5 T B 15 -31.633 -4.206 59.792 1.00 3.08 3CRO 858 ATOM 720 C5M T B 15 -30.630 -5.223 59.342 1.00 5.64 3CRO 859 ATOM 721 C6 T B 15 -31.456 -2.896 59.570 1.00 17.80 3CRO 860 ATOM 722 P G B 16 -30.462 2.969 61.115 1.00 46.73 3CRO 861 ATOM 723 O1P G B 16 -29.014 2.639 61.057 1.00 26.37 3CRO 862 ATOM 724 O2P G B 16 -30.898 4.381 61.138 1.00 60.82 3CRO 863 ATOM 725 O5* G B 16 -31.110 2.267 62.373 1.00 43.88 3CRO 864 ATOM 726 C5* G B 16 -32.513 2.337 62.447 1.00 39.85 3CRO 865 ATOM 727 C4* G B 16 -32.937 1.900 63.822 1.00 43.77 3CRO 866 ATOM 728 O4* G B 16 -33.304 0.493 63.811 1.00 42.10 3CRO 867 ATOM 729 C3* G B 16 -31.825 2.045 64.854 1.00 48.35 3CRO 868 ATOM 730 O3* G B 16 -32.405 2.488 66.069 1.00 75.92 3CRO 869 ATOM 731 C2* G B 16 -31.292 0.627 64.950 1.00 25.76 3CRO 870 ATOM 732 C1* G B 16 -32.593 -0.149 64.841 1.00 36.32 3CRO 871 ATOM 733 N9 G B 16 -32.406 -1.571 64.552 1.00 26.81 3CRO 872 ATOM 734 C8 G B 16 -31.311 -2.209 64.012 1.00 17.30 3CRO 873 ATOM 735 N7 G B 16 -31.445 -3.501 63.925 1.00 19.35 3CRO 874 ATOM 736 C5 G B 16 -32.703 -3.739 64.463 1.00 11.68 3CRO 875 ATOM 737 C6 G B 16 -33.393 -4.958 64.647 1.00 35.29 3CRO 876 ATOM 738 O6 G B 16 -33.014 -6.106 64.362 1.00 40.42 3CRO 877 ATOM 739 N1 G B 16 -34.645 -4.751 65.226 1.00 35.63 3CRO 878 ATOM 740 C2 G B 16 -35.156 -3.523 65.583 1.00 21.25 3CRO 879 ATOM 741 N2 G B 16 -36.374 -3.527 66.131 1.00 43.37 3CRO 880 ATOM 742 N3 G B 16 -34.521 -2.374 65.419 1.00 17.58 3CRO 881 ATOM 743 C4 G B 16 -33.304 -2.560 64.856 1.00 14.35 3CRO 882 ATOM 744 P T B 17 -31.608 2.681 67.439 1.00 60.88 3CRO 883 ATOM 745 O1P T B 17 -30.173 2.360 67.229 1.00 38.64 3CRO 884 ATOM 746 O2P T B 17 -32.003 4.005 67.959 1.00 58.81 3CRO 885 ATOM 747 O5* T B 17 -32.288 1.551 68.357 1.00 59.88 3CRO 886 ATOM 748 C5* T B 17 -33.623 1.141 68.047 1.00 49.66 3CRO 887 ATOM 749 C4* T B 17 -34.034 -0.108 68.806 1.00 43.01 3CRO 888 ATOM 750 O4* T B 17 -33.627 -1.304 68.090 1.00 54.60 3CRO 889 ATOM 751 C3* T B 17 -33.454 -0.250 70.206 1.00 38.56 3CRO 890 ATOM 752 O3* T B 17 -34.465 -0.785 71.042 1.00 58.87 3CRO 891 ATOM 753 C2* T B 17 -32.326 -1.259 69.996 1.00 25.03 3CRO 892 ATOM 754 C1* T B 17 -33.014 -2.186 69.008 1.00 36.86 3CRO 893 ATOM 755 N1 T B 17 -32.098 -3.100 68.266 1.00 12.53 3CRO 894 ATOM 756 C2 T B 17 -32.511 -4.396 68.064 1.00 14.94 3CRO 895 ATOM 757 O2 T B 17 -33.571 -4.822 68.480 1.00 22.71 3CRO 896 ATOM 758 N3 T B 17 -31.626 -5.180 67.361 1.00 3.49 3CRO 897 ATOM 759 C4 T B 17 -30.394 -4.787 66.858 1.00 14.96 3CRO 898 ATOM 760 O4 T B 17 -29.687 -5.590 66.251 1.00 20.65 3CRO 899 ATOM 761 C5 T B 17 -30.041 -3.413 67.104 1.00 9.46 3CRO 900 ATOM 762 C5M T B 17 -28.737 -2.875 66.598 1.00 17.73 3CRO 901 ATOM 763 C6 T B 17 -30.894 -2.649 67.789 1.00 7.08 3CRO 902 ATOM 764 P A B 18 -34.240 -0.804 72.617 1.00 62.31 3CRO 903 ATOM 765 O1P A B 18 -33.252 -1.870 72.918 1.00 71.74 3CRO 904 ATOM 766 O2P A B 18 -33.973 0.594 73.022 1.00 47.43 3CRO 905 ATOM 767 O5* A B 18 -35.669 -1.252 73.184 1.00 34.40 3CRO 906 ATOM 768 C5* A B 18 -36.430 -2.196 72.420 1.00 51.97 3CRO 907 ATOM 769 C4* A B 18 -36.283 -3.636 72.914 1.00 52.93 3CRO 908 ATOM 770 O4* A B 18 -35.249 -4.356 72.188 1.00 54.92 3CRO 909 ATOM 771 C3* A B 18 -35.956 -3.834 74.392 1.00 59.36 3CRO 910 ATOM 772 O3* A B 18 -36.749 -4.916 74.891 1.00 65.39 3CRO 911 ATOM 773 C2* A B 18 -34.471 -4.204 74.356 1.00 37.65 3CRO 912 ATOM 774 C1* A B 18 -34.461 -5.082 73.116 1.00 22.47 3CRO 913 ATOM 775 N9 A B 18 -33.148 -5.286 72.515 1.00 7.98 3CRO 914 ATOM 776 C8 A B 18 -32.138 -4.375 72.343 1.00 6.56 3CRO 915 ATOM 777 N7 A B 18 -31.093 -4.857 71.708 1.00 7.90 3CRO 916 ATOM 778 C5 A B 18 -31.447 -6.169 71.432 1.00 2.00 3CRO 917 ATOM 779 C6 A B 18 -30.770 -7.205 70.771 1.00 16.12 3CRO 918 ATOM 780 N6 A B 18 -29.537 -7.053 70.271 1.00 20.92 3CRO 919 ATOM 781 N1 A B 18 -31.399 -8.400 70.659 1.00 14.78 3CRO 920 ATOM 782 C2 A B 18 -32.630 -8.524 71.172 1.00 12.75 3CRO 921 ATOM 783 N3 A B 18 -33.370 -7.615 71.811 1.00 20.64 3CRO 922 ATOM 784 C4 A B 18 -32.711 -6.449 71.913 1.00 12.22 3CRO 923 ATOM 785 P C B 19 -36.942 -5.128 76.465 1.00 45.67 3CRO 924 ATOM 786 O1P C B 19 -35.887 -4.329 77.134 1.00 43.69 3CRO 925 ATOM 787 O2P C B 19 -38.370 -4.923 76.800 1.00 46.97 3CRO 926 ATOM 788 O5* C B 19 -36.644 -6.691 76.647 1.00 56.93 3CRO 927 ATOM 789 C5* C B 19 -36.827 -7.567 75.531 1.00 58.73 3CRO 928 ATOM 790 C4* C B 19 -36.074 -8.879 75.708 1.00 54.56 3CRO 929 ATOM 791 O4* C B 19 -34.852 -8.872 74.929 1.00 41.38 3CRO 930 ATOM 792 C3* C B 19 -35.650 -9.229 77.134 1.00 46.21 3CRO 931 ATOM 793 O3* C B 19 -35.918 -10.596 77.378 1.00 51.59 3CRO 932 ATOM 794 C2* C B 19 -34.146 -8.981 77.113 1.00 35.87 3CRO 933 ATOM 795 C1* C B 19 -33.827 -9.441 75.706 1.00 15.32 3CRO 934 ATOM 796 N1 C B 19 -32.540 -8.929 75.194 1.00 6.61 3CRO 935 ATOM 797 C2 C B 19 -31.702 -9.821 74.509 1.00 26.73 3CRO 936 ATOM 798 O2 C B 19 -32.045 -11.000 74.367 1.00 40.53 3CRO 937 ATOM 799 N3 C B 19 -30.523 -9.373 74.027 1.00 28.83 3CRO 938 ATOM 800 C4 C B 19 -30.178 -8.097 74.204 1.00 25.26 3CRO 939 ATOM 801 N4 C B 19 -28.997 -7.705 73.715 1.00 30.46 3CRO 940 ATOM 802 C5 C B 19 -31.026 -7.169 74.884 1.00 6.12 3CRO 941 ATOM 803 C6 C B 19 -32.185 -7.624 75.363 1.00 2.00 3CRO 942 ATOM 804 P T B 20 -36.086 -11.104 78.886 1.00 62.91 3CRO 943 ATOM 805 O1P T B 20 -35.357 -10.168 79.784 1.00 29.59 3CRO 944 ATOM 806 O2P T B 20 -37.522 -11.377 79.118 1.00 54.31 3CRO 945 ATOM 807 O5* T B 20 -35.316 -12.503 78.818 1.00 59.41 3CRO 946 ATOM 808 C5* T B 20 -34.924 -12.961 77.532 1.00 52.59 3CRO 947 ATOM 809 C4* T B 20 -33.696 -13.843 77.618 1.00 48.39 3CRO 948 ATOM 810 O4* T B 20 -32.577 -13.198 76.957 1.00 45.23 3CRO 949 ATOM 811 C3* T B 20 -33.226 -14.164 79.028 1.00 43.81 3CRO 950 ATOM 812 O3* T B 20 -32.786 -15.516 79.062 1.00 49.08 3CRO 951 ATOM 813 C2* T B 20 -32.062 -13.194 79.204 1.00 37.41 3CRO 952 ATOM 814 C1* T B 20 -31.461 -13.254 77.810 1.00 31.60 3CRO 953 ATOM 815 N1 T B 20 -30.528 -12.120 77.496 1.00 29.00 3CRO 954 ATOM 816 C2 T B 20 -29.429 -12.378 76.701 1.00 15.33 3CRO 955 ATOM 817 O2 T B 20 -29.183 -13.473 76.223 1.00 31.66 3CRO 956 ATOM 818 N3 T B 20 -28.615 -11.296 76.494 1.00 19.89 3CRO 957 ATOM 819 C4 T B 20 -28.808 -10.011 76.983 1.00 11.18 3CRO 958 ATOM 820 O4 T B 20 -28.029 -9.111 76.724 1.00 9.30 3CRO 959 ATOM 821 C5 T B 20 -29.961 -9.814 77.782 1.00 2.00 3CRO 960 ATOM 822 C5M T B 20 -30.220 -8.448 78.327 1.00 15.83 3CRO 961 ATOM 823 C6 T B 20 -30.757 -10.858 78.015 1.00 27.27 3CRO 962 TER 824 T B 20 3CRO 963 ATOM 825 N MET L -1 -20.948 -13.418 28.320 1.00 46.93 3CRO 964 ATOM 826 CA MET L -1 -21.093 -12.112 28.939 1.00 52.50 3CRO 965 ATOM 827 C MET L -1 -22.482 -11.566 28.846 1.00 52.55 3CRO 966 ATOM 828 O MET L -1 -22.816 -10.393 28.618 1.00 52.75 3CRO 967 ATOM 829 CB MET L -1 -19.916 -11.178 28.789 1.00 59.92 3CRO 968 ATOM 830 CG MET L -1 -18.839 -11.701 29.713 1.00 80.88 3CRO 969 ATOM 831 SD MET L -1 -17.178 -11.517 29.038 1.00 95.94 3CRO 970 ATOM 832 CE MET L -1 -16.527 -13.173 29.365 1.00 90.58 3CRO 971 ATOM 833 N GLN L 0 -23.243 -12.593 29.074 1.00 51.78 3CRO 972 ATOM 834 CA GLN L 0 -24.639 -12.681 29.076 1.00 52.49 3CRO 973 ATOM 835 C GLN L 0 -25.268 -12.252 30.349 1.00 42.74 3CRO 974 ATOM 836 O GLN L 0 -24.688 -12.207 31.435 1.00 47.12 3CRO 975 ATOM 837 CB GLN L 0 -24.971 -14.147 28.858 1.00 45.95 3CRO 976 ATOM 838 CG GLN L 0 -24.141 -14.712 27.710 1.00 53.26 3CRO 977 ATOM 839 CD GLN L 0 -24.923 -15.776 27.001 1.00 68.74 3CRO 978 ATOM 840 OE1 GLN L 0 -25.159 -16.851 27.563 1.00 82.61 3CRO 979 ATOM 841 NE2 GLN L 0 -25.382 -15.458 25.797 1.00 76.83 3CRO 980 ATOM 842 N THR L 1 -26.513 -11.973 30.116 1.00 21.94 3CRO 981 ATOM 843 CA THR L 1 -27.440 -11.567 31.088 1.00 15.55 3CRO 982 ATOM 844 C THR L 1 -28.200 -12.824 31.459 1.00 5.55 3CRO 983 ATOM 845 O THR L 1 -27.960 -13.910 30.947 1.00 13.48 3CRO 984 ATOM 846 CB THR L 1 -28.318 -10.497 30.412 1.00 14.60 3CRO 985 ATOM 847 OG1 THR L 1 -27.550 -9.329 30.158 1.00 7.60 3CRO 986 ATOM 848 CG2 THR L 1 -29.542 -10.173 31.249 1.00 14.52 3CRO 987 ATOM 849 N LEU L 2 -29.107 -12.704 32.360 1.00 2.00 3CRO 988 ATOM 850 CA LEU L 2 -29.866 -13.850 32.734 1.00 2.00 3CRO 989 ATOM 851 C LEU L 2 -31.054 -13.904 31.795 1.00 23.22 3CRO 990 ATOM 852 O LEU L 2 -31.605 -14.952 31.468 1.00 22.54 3CRO 991 ATOM 853 CB LEU L 2 -30.361 -13.645 34.167 1.00 2.00 3CRO 992 ATOM 854 CG LEU L 2 -31.598 -14.458 34.413 1.00 2.00 3CRO 993 ATOM 855 CD1 LEU L 2 -31.138 -15.884 34.580 1.00 10.70 3CRO 994 ATOM 856 CD2 LEU L 2 -32.285 -13.993 35.678 1.00 2.00 3CRO 995 ATOM 857 N SER L 3 -31.437 -12.706 31.371 1.00 39.20 3CRO 996 ATOM 858 CA SER L 3 -32.548 -12.498 30.475 1.00 25.50 3CRO 997 ATOM 859 C SER L 3 -32.266 -13.097 29.107 1.00 15.60 3CRO 998 ATOM 860 O SER L 3 -33.178 -13.521 28.403 1.00 15.91 3CRO 999 ATOM 861 CB SER L 3 -32.960 -11.029 30.435 1.00 35.13 3CRO1000 ATOM 862 OG SER L 3 -32.562 -10.410 29.231 1.00 31.86 3CRO1001 ATOM 863 N GLU L 4 -30.979 -13.136 28.752 1.00 2.00 3CRO1002 ATOM 864 CA GLU L 4 -30.532 -13.724 27.515 1.00 2.00 3CRO1003 ATOM 865 C GLU L 4 -30.559 -15.250 27.646 1.00 23.18 3CRO1004 ATOM 866 O GLU L 4 -30.898 -15.950 26.702 1.00 23.86 3CRO1005 ATOM 867 CB GLU L 4 -29.127 -13.228 27.119 1.00 23.84 3CRO1006 ATOM 868 CG GLU L 4 -29.001 -11.692 27.170 1.00 61.67 3CRO1007 ATOM 869 CD GLU L 4 -27.895 -11.137 26.313 1.00 71.16 3CRO1008 ATOM 870 OE1 GLU L 4 -27.856 -11.268 25.101 1.00 72.52 3CRO1009 ATOM 871 OE2 GLU L 4 -26.991 -10.487 27.006 1.00 68.59 3CRO1010 ATOM 872 N ARG L 5 -30.213 -15.783 28.830 1.00 19.86 3CRO1011 ATOM 873 CA ARG L 5 -30.249 -17.221 28.990 1.00 6.22 3CRO1012 ATOM 874 C ARG L 5 -31.664 -17.726 29.041 1.00 2.00 3CRO1013 ATOM 875 O ARG L 5 -31.972 -18.750 28.464 1.00 6.85 3CRO1014 ATOM 876 CB ARG L 5 -29.418 -17.785 30.119 1.00 2.00 3CRO1015 ATOM 877 CG ARG L 5 -27.928 -17.574 29.915 1.00 16.37 3CRO1016 ATOM 878 CD ARG L 5 -27.117 -18.016 31.127 1.00 32.59 3CRO1017 ATOM 879 NE ARG L 5 -27.192 -17.059 32.224 1.00 21.31 3CRO1018 ATOM 880 CZ ARG L 5 -26.236 -16.181 32.434 1.00 7.31 3CRO1019 ATOM 881 NH1 ARG L 5 -25.174 -16.166 31.641 1.00 14.97 3CRO1020 ATOM 882 NH2 ARG L 5 -26.335 -15.312 33.449 1.00 12.40 3CRO1021 ATOM 883 N LEU L 6 -32.538 -17.005 29.703 1.00 2.00 3CRO1022 ATOM 884 CA LEU L 6 -33.914 -17.453 29.739 1.00 2.00 3CRO1023 ATOM 885 C LEU L 6 -34.508 -17.647 28.329 1.00 23.34 3CRO1024 ATOM 886 O LEU L 6 -35.117 -18.696 28.073 1.00 12.37 3CRO1025 ATOM 887 CB LEU L 6 -34.817 -16.586 30.647 1.00 2.00 3CRO1026 ATOM 888 CG LEU L 6 -36.204 -17.175 30.827 1.00 2.00 3CRO1027 ATOM 889 CD1 LEU L 6 -36.066 -18.623 31.245 1.00 19.19 3CRO1028 ATOM 890 CD2 LEU L 6 -36.988 -16.425 31.886 1.00 2.00 3CRO1029 ATOM 891 N LYS L 7 -34.294 -16.650 27.416 1.00 24.09 3CRO1030 ATOM 892 CA LYS L 7 -34.817 -16.647 26.032 1.00 8.90 3CRO1031 ATOM 893 C LYS L 7 -34.350 -17.771 25.147 1.00 3.19 3CRO1032 ATOM 894 O LYS L 7 -35.155 -18.507 24.568 1.00 3.96 3CRO1033 ATOM 895 CB LYS L 7 -34.798 -15.313 25.291 1.00 18.41 3CRO1034 ATOM 896 CG LYS L 7 -36.196 -14.888 24.830 1.00 40.56 3CRO1035 ATOM 897 CD LYS L 7 -36.210 -13.971 23.606 1.00 28.31 3CRO1036 ATOM 898 CE LYS L 7 -37.441 -13.074 23.528 1.00 38.25 3CRO1037 ATOM 899 NZ LYS L 7 -37.670 -12.272 24.741 1.00 26.68 3CRO1038 ATOM 900 N LYS L 8 -33.040 -17.860 25.055 1.00 8.89 3CRO1039 ATOM 901 CA LYS L 8 -32.348 -18.865 24.287 1.00 4.04 3CRO1040 ATOM 902 C LYS L 8 -32.805 -20.256 24.705 1.00 21.73 3CRO1041 ATOM 903 O LYS L 8 -33.053 -21.141 23.888 1.00 31.50 3CRO1042 ATOM 904 CB LYS L 8 -30.860 -18.693 24.528 1.00 2.00 3CRO1043 ATOM 905 CG LYS L 8 -30.033 -18.696 23.259 1.00 41.40 3CRO1044 ATOM 906 CD LYS L 8 -28.598 -18.266 23.504 1.00 57.21 3CRO1045 ATOM 907 CE LYS L 8 -27.701 -19.419 23.927 1.00 55.49 3CRO1046 ATOM 908 NZ LYS L 8 -26.560 -18.994 24.747 1.00 63.17 3CRO1047 ATOM 909 N ARG L 9 -32.910 -20.428 26.010 1.00 17.59 3CRO1048 ATOM 910 CA ARG L 9 -33.335 -21.674 26.580 1.00 5.68 3CRO1049 ATOM 911 C ARG L 9 -34.809 -21.915 26.293 1.00 2.00 3CRO1050 ATOM 912 O ARG L 9 -35.178 -22.899 25.675 1.00 17.01 3CRO1051 ATOM 913 CB ARG L 9 -33.076 -21.636 28.070 1.00 22.38 3CRO1052 ATOM 914 CG ARG L 9 -32.931 -23.008 28.677 1.00 10.57 3CRO1053 ATOM 915 CD ARG L 9 -31.993 -23.889 27.872 1.00 3.13 3CRO1054 ATOM 916 NE ARG L 9 -32.021 -25.259 28.355 1.00 2.91 3CRO1055 ATOM 917 CZ ARG L 9 -30.931 -25.956 28.626 1.00 7.53 3CRO1056 ATOM 918 NH1 ARG L 9 -29.721 -25.435 28.465 1.00 3.63 3CRO1057 ATOM 919 NH2 ARG L 9 -31.050 -27.202 29.069 1.00 17.71 3CRO1058 ATOM 920 N ARG L 10 -35.664 -20.999 26.743 1.00 9.37 3CRO1059 ATOM 921 CA ARG L 10 -37.105 -21.122 26.516 1.00 12.54 3CRO1060 ATOM 922 C ARG L 10 -37.449 -21.196 25.029 1.00 17.00 3CRO1061 ATOM 923 O ARG L 10 -38.467 -21.750 24.640 1.00 10.77 3CRO1062 ATOM 924 CB ARG L 10 -37.908 -19.989 27.157 1.00 14.98 3CRO1063 ATOM 925 CG ARG L 10 -39.100 -19.560 26.286 1.00 30.67 3CRO1064 ATOM 926 CD ARG L 10 -40.047 -18.518 26.905 1.00 43.12 3CRO1065 ATOM 927 NE ARG L 10 -39.891 -17.141 26.391 1.00 42.52 3CRO1066 ATOM 928 CZ ARG L 10 -40.059 -16.735 25.125 1.00 24.29 3CRO1067 ATOM 929 NH1 ARG L 10 -40.390 -17.577 24.161 1.00 42.22 3CRO1068 ATOM 930 NH2 ARG L 10 -39.881 -15.446 24.804 1.00 33.66 3CRO1069 ATOM 931 N ILE L 11 -36.605 -20.597 24.191 1.00 19.90 3CRO1070 ATOM 932 CA ILE L 11 -36.825 -20.591 22.753 1.00 11.71 3CRO1071 ATOM 933 C ILE L 11 -36.379 -21.916 22.172 1.00 10.72 3CRO1072 ATOM 934 O ILE L 11 -37.009 -22.479 21.292 1.00 23.33 3CRO1073 ATOM 935 CB ILE L 11 -36.111 -19.429 22.056 1.00 15.06 3CRO1074 ATOM 936 CG1 ILE L 11 -36.805 -18.102 22.318 1.00 8.96 3CRO1075 ATOM 937 CG2 ILE L 11 -36.035 -19.660 20.558 1.00 41.50 3CRO1076 ATOM 938 CD1 ILE L 11 -38.309 -18.144 22.084 1.00 21.70 3CRO1077 ATOM 939 N ALA L 12 -35.280 -22.422 22.698 1.00 15.35 3CRO1078 ATOM 940 CA ALA L 12 -34.749 -23.695 22.263 1.00 6.65 3CRO1079 ATOM 941 C ALA L 12 -35.601 -24.888 22.712 1.00 16.35 3CRO1080 ATOM 942 O ALA L 12 -35.619 -25.930 22.073 1.00 26.42 3CRO1081 ATOM 943 CB ALA L 12 -33.285 -23.859 22.625 1.00 2.00 3CRO1082 ATOM 944 N LEU L 13 -36.322 -24.764 23.810 1.00 16.22 3CRO1083 ATOM 945 CA LEU L 13 -37.158 -25.874 24.194 1.00 10.38 3CRO1084 ATOM 946 C LEU L 13 -38.473 -25.626 23.500 1.00 15.47 3CRO1085 ATOM 947 O LEU L 13 -39.495 -26.196 23.861 1.00 36.10 3CRO1086 ATOM 948 CB LEU L 13 -37.395 -25.974 25.719 1.00 14.34 3CRO1087 ATOM 949 CG LEU L 13 -36.134 -25.994 26.581 1.00 12.33 3CRO1088 ATOM 950 CD1 LEU L 13 -36.442 -26.686 27.896 1.00 13.49 3CRO1089 ATOM 951 CD2 LEU L 13 -35.009 -26.733 25.880 1.00 8.68 3CRO1090 ATOM 952 N LYS L 14 -38.404 -24.731 22.505 1.00 11.57 3CRO1091 ATOM 953 CA LYS L 14 -39.552 -24.296 21.714 1.00 13.81 3CRO1092 ATOM 954 C LYS L 14 -40.738 -24.070 22.610 1.00 10.99 3CRO1093 ATOM 955 O LYS L 14 -41.767 -24.708 22.444 1.00 34.13 3CRO1094 ATOM 956 CB LYS L 14 -39.980 -25.219 20.572 1.00 7.91 3CRO1095 ATOM 957 CG LYS L 14 -38.878 -25.674 19.626 1.00 2.00 3CRO1096 ATOM 958 CD LYS L 14 -39.055 -25.148 18.213 1.00 9.24 3CRO1097 ATOM 959 CE LYS L 14 -37.832 -25.373 17.337 1.00 17.26 3CRO1098 ATOM 960 NZ LYS L 14 -36.748 -24.412 17.602 1.00 22.31 3CRO1099 ATOM 961 N MET L 15 -40.574 -23.184 23.573 1.00 14.24 3CRO1100 ATOM 962 CA MET L 15 -41.627 -22.902 24.509 1.00 13.57 3CRO1101 ATOM 963 C MET L 15 -42.033 -21.450 24.485 1.00 20.28 3CRO1102 ATOM 964 O MET L 15 -41.214 -20.540 24.407 1.00 24.47 3CRO1103 ATOM 965 CB MET L 15 -41.202 -23.235 25.947 1.00 8.53 3CRO1104 ATOM 966 CG MET L 15 -41.688 -24.557 26.502 1.00 15.40 3CRO1105 ATOM 967 SD MET L 15 -41.043 -24.866 28.177 1.00 22.53 3CRO1106 ATOM 968 CE MET L 15 -39.264 -25.052 27.890 1.00 2.26 3CRO1107 ATOM 969 N THR L 16 -43.332 -21.278 24.582 1.00 16.86 3CRO1108 ATOM 970 CA THR L 16 -43.984 -20.007 24.636 1.00 9.21 3CRO1109 ATOM 971 C THR L 16 -43.613 -19.480 26.011 1.00 17.49 3CRO1110 ATOM 972 O THR L 16 -42.991 -20.191 26.794 1.00 37.41 3CRO1111 ATOM 973 CB THR L 16 -45.524 -20.265 24.512 1.00 14.17 3CRO1112 ATOM 974 OG1 THR L 16 -46.236 -19.193 23.973 1.00 27.80 3CRO1113 ATOM 975 CG2 THR L 16 -46.143 -20.425 25.860 1.00 16.05 3CRO1114 ATOM 976 N GLN L 17 -43.983 -18.256 26.322 1.00 7.17 3CRO1115 ATOM 977 CA GLN L 17 -43.696 -17.711 27.632 1.00 8.99 3CRO1116 ATOM 978 C GLN L 17 -44.760 -18.170 28.610 1.00 2.00 3CRO1117 ATOM 979 O GLN L 17 -44.633 -17.992 29.803 1.00 18.72 3CRO1118 ATOM 980 CB GLN L 17 -43.710 -16.167 27.614 1.00 8.73 3CRO1119 ATOM 981 CG GLN L 17 -42.501 -15.502 26.943 1.00 2.00 3CRO1120 ATOM 982 CD GLN L 17 -42.550 -13.998 27.104 1.00 8.78 3CRO1121 ATOM 983 OE1 GLN L 17 -43.637 -13.405 27.272 1.00 2.00 3CRO1122 ATOM 984 NE2 GLN L 17 -41.369 -13.381 27.069 1.00 3.79 3CRO1123 ATOM 985 N THR L 18 -45.839 -18.736 28.084 1.00 27.13 3CRO1124 ATOM 986 CA THR L 18 -46.947 -19.208 28.894 1.00 10.84 3CRO1125 ATOM 987 C THR L 18 -46.868 -20.714 29.158 1.00 13.94 3CRO1126 ATOM 988 O THR L 18 -47.448 -21.249 30.093 1.00 21.58 3CRO1127 ATOM 989 CB THR L 18 -48.272 -18.720 28.300 1.00 14.03 3CRO1128 ATOM 990 OG1 THR L 18 -48.038 -17.435 27.740 1.00 12.72 3CRO1129 ATOM 991 CG2 THR L 18 -49.327 -18.632 29.392 1.00 2.00 3CRO1130 ATOM 992 N GLU L 19 -46.129 -21.421 28.322 1.00 13.98 3CRO1131 ATOM 993 CA GLU L 19 -45.961 -22.800 28.592 1.00 16.27 3CRO1132 ATOM 994 C GLU L 19 -44.909 -22.718 29.643 1.00 14.38 3CRO1133 ATOM 995 O GLU L 19 -45.239 -23.065 30.748 1.00 13.90 3CRO1134 ATOM 996 CB GLU L 19 -45.683 -23.843 27.469 1.00 9.75 3CRO1135 ATOM 997 CG GLU L 19 -45.510 -23.291 26.048 1.00 45.49 3CRO1136 ATOM 998 CD GLU L 19 -45.927 -24.210 24.927 1.00 59.43 3CRO1137 ATOM 999 OE1 GLU L 19 -45.122 -24.859 24.282 1.00 60.65 3CRO1138 ATOM 1000 OE2 GLU L 19 -47.220 -24.175 24.671 1.00 51.93 3CRO1139 ATOM 1001 N LEU L 20 -43.714 -22.159 29.348 1.00 16.83 3CRO1140 ATOM 1002 CA LEU L 20 -42.734 -22.034 30.414 1.00 17.19 3CRO1141 ATOM 1003 C LEU L 20 -43.327 -21.413 31.666 1.00 33.45 3CRO1142 ATOM 1004 O LEU L 20 -43.227 -22.054 32.694 1.00 54.78 3CRO1143 ATOM 1005 CB LEU L 20 -41.308 -21.519 30.062 1.00 19.59 3CRO1144 ATOM 1006 CG LEU L 20 -40.321 -21.244 31.233 1.00 5.64 3CRO1145 ATOM 1007 CD1 LEU L 20 -39.085 -20.576 30.667 1.00 2.00 3CRO1146 ATOM 1008 CD2 LEU L 20 -40.806 -20.193 32.214 1.00 17.12 3CRO1147 ATOM 1009 N ALA L 21 -43.918 -20.207 31.602 1.00 25.12 3CRO1148 ATOM 1010 CA ALA L 21 -44.500 -19.563 32.785 1.00 2.00 3CRO1149 ATOM 1011 C ALA L 21 -45.298 -20.526 33.612 1.00 9.72 3CRO1150 ATOM 1012 O ALA L 21 -45.395 -20.405 34.832 1.00 17.41 3CRO1151 ATOM 1013 CB ALA L 21 -45.469 -18.458 32.405 1.00 28.14 3CRO1152 ATOM 1014 N THR L 22 -45.873 -21.488 32.911 1.00 16.54 3CRO1153 ATOM 1015 CA THR L 22 -46.693 -22.470 33.564 1.00 8.94 3CRO1154 ATOM 1016 C THR L 22 -46.152 -23.860 33.784 1.00 3.71 3CRO1155 ATOM 1017 O THR L 22 -46.756 -24.613 34.539 1.00 12.09 3CRO1156 ATOM 1018 CB THR L 22 -48.174 -22.419 33.263 1.00 22.32 3CRO1157 ATOM 1019 OG1 THR L 22 -48.858 -22.608 34.480 1.00 29.43 3CRO1158 ATOM 1020 CG2 THR L 22 -48.493 -23.546 32.299 1.00 36.08 3CRO1159 ATOM 1021 N LYS L 23 -45.037 -24.202 33.139 1.00 2.00 3CRO1160 ATOM 1022 CA LYS L 23 -44.437 -25.477 33.394 1.00 2.00 3CRO1161 ATOM 1023 C LYS L 23 -44.043 -25.228 34.821 1.00 4.55 3CRO1162 ATOM 1024 O LYS L 23 -44.258 -26.018 35.722 1.00 36.89 3CRO1163 ATOM 1025 CB LYS L 23 -43.159 -25.692 32.568 1.00 11.14 3CRO1164 ATOM 1026 CG LYS L 23 -42.842 -27.139 32.150 1.00 47.01 3CRO1165 ATOM 1027 CD LYS L 23 -41.361 -27.502 32.319 1.00 60.43 3CRO1166 ATOM 1028 CE LYS L 23 -40.896 -28.794 31.645 1.00 52.42 3CRO1167 ATOM 1029 NZ LYS L 23 -39.501 -29.152 31.976 1.00 61.98 3CRO1168 ATOM 1030 N ALA L 24 -43.524 -24.020 35.011 1.00 15.18 3CRO1169 ATOM 1031 CA ALA L 24 -43.041 -23.541 36.295 1.00 22.44 3CRO1170 ATOM 1032 C ALA L 24 -44.021 -22.881 37.260 1.00 16.84 3CRO1171 ATOM 1033 O ALA L 24 -43.570 -22.260 38.220 1.00 15.92 3CRO1172 ATOM 1034 CB ALA L 24 -41.813 -22.662 36.123 1.00 33.21 3CRO1173 ATOM 1035 N GLY L 25 -45.329 -22.991 37.052 1.00 17.71 3CRO1174 ATOM 1036 CA GLY L 25 -46.267 -22.379 37.994 1.00 10.27 3CRO1175 ATOM 1037 C GLY L 25 -46.152 -20.863 38.165 1.00 26.66 3CRO1176 ATOM 1038 O GLY L 25 -46.500 -20.306 39.206 1.00 41.72 3CRO1177 ATOM 1039 N VAL L 26 -45.670 -20.165 37.157 1.00 26.95 3CRO1178 ATOM 1040 CA VAL L 26 -45.623 -18.739 37.317 1.00 9.42 3CRO1179 ATOM 1041 C VAL L 26 -46.738 -18.100 36.506 1.00 20.08 3CRO1180 ATOM 1042 O VAL L 26 -47.630 -18.811 36.029 1.00 27.31 3CRO1181 ATOM 1043 CB VAL L 26 -44.234 -18.066 37.415 1.00 12.37 3CRO1182 ATOM 1044 CG1 VAL L 26 -43.439 -18.749 38.526 1.00 17.59 3CRO1183 ATOM 1045 CG2 VAL L 26 -43.406 -18.078 36.128 1.00 2.00 3CRO1184 ATOM 1046 N LYS L 27 -46.736 -16.787 36.407 1.00 9.29 3CRO1185 ATOM 1047 CA LYS L 27 -47.706 -16.081 35.618 1.00 2.00 3CRO1186 ATOM 1048 C LYS L 27 -46.859 -15.746 34.419 1.00 16.10 3CRO1187 ATOM 1049 O LYS L 27 -45.646 -15.678 34.551 1.00 29.76 3CRO1188 ATOM 1050 CB LYS L 27 -48.213 -14.806 36.281 1.00 8.18 3CRO1189 ATOM 1051 CG LYS L 27 -49.225 -15.007 37.400 1.00 16.63 3CRO1190 ATOM 1052 CD LYS L 27 -50.202 -16.144 37.161 1.00 10.74 3CRO1191 ATOM 1053 CE LYS L 27 -51.599 -15.666 36.796 1.00 26.22 3CRO1192 ATOM 1054 NZ LYS L 27 -52.625 -16.042 37.778 1.00 28.23 3CRO1193 ATOM 1055 N GLN L 28 -47.412 -15.584 33.253 1.00 7.21 3CRO1194 ATOM 1056 CA GLN L 28 -46.524 -15.296 32.161 1.00 2.15 3CRO1195 ATOM 1057 C GLN L 28 -45.779 -13.985 32.347 1.00 17.35 3CRO1196 ATOM 1058 O GLN L 28 -44.661 -13.808 31.844 1.00 11.32 3CRO1197 ATOM 1059 CB GLN L 28 -47.329 -15.186 30.876 1.00 8.47 3CRO1198 ATOM 1060 CG GLN L 28 -46.491 -14.516 29.792 1.00 22.15 3CRO1199 ATOM 1061 CD GLN L 28 -47.104 -13.264 29.250 1.00 6.11 3CRO1200 ATOM 1062 OE1 GLN L 28 -48.332 -13.041 29.329 1.00 24.31 3CRO1201 ATOM 1063 NE2 GLN L 28 -46.217 -12.459 28.693 1.00 7.42 3CRO1202 ATOM 1064 N GLN L 29 -46.432 -13.060 33.060 1.00 7.86 3CRO1203 ATOM 1065 CA GLN L 29 -45.899 -11.723 33.283 1.00 2.00 3CRO1204 ATOM 1066 C GLN L 29 -44.593 -11.573 34.050 1.00 17.92 3CRO1205 ATOM 1067 O GLN L 29 -43.936 -10.528 33.969 1.00 15.40 3CRO1206 ATOM 1068 CB GLN L 29 -46.964 -10.685 33.614 1.00 8.36 3CRO1207 ATOM 1069 CG GLN L 29 -48.044 -10.627 32.521 1.00 7.47 3CRO1208 ATOM 1070 CD GLN L 29 -49.152 -11.617 32.786 1.00 14.39 3CRO1209 ATOM 1071 OE1 GLN L 29 -48.931 -12.645 33.435 1.00 26.10 3CRO1210 ATOM 1072 NE2 GLN L 29 -50.347 -11.303 32.304 1.00 11.70 3CRO1211 ATOM 1073 N SER L 30 -44.263 -12.664 34.746 1.00 29.31 3CRO1212 ATOM 1074 CA SER L 30 -43.112 -12.896 35.599 1.00 2.29 3CRO1213 ATOM 1075 C SER L 30 -41.912 -13.395 34.833 1.00 2.00 3CRO1214 ATOM 1076 O SER L 30 -40.763 -13.219 35.249 1.00 3.42 3CRO1215 ATOM 1077 CB SER L 30 -43.482 -13.960 36.610 1.00 13.74 3CRO1216 ATOM 1078 OG SER L 30 -44.540 -13.487 37.418 1.00 36.28 3CRO1217 ATOM 1079 N ILE L 31 -42.200 -14.051 33.721 1.00 21.21 3CRO1218 ATOM 1080 CA ILE L 31 -41.164 -14.579 32.869 1.00 7.78 3CRO1219 ATOM 1081 C ILE L 31 -40.760 -13.515 31.945 1.00 2.00 3CRO1220 ATOM 1082 O ILE L 31 -39.632 -13.430 31.465 1.00 5.11 3CRO1221 ATOM 1083 CB ILE L 31 -41.672 -15.682 32.002 1.00 2.00 3CRO1222 ATOM 1084 CG1 ILE L 31 -42.378 -16.620 32.920 1.00 2.00 3CRO1223 ATOM 1085 CG2 ILE L 31 -40.453 -16.404 31.462 1.00 2.00 3CRO1224 ATOM 1086 CD1 ILE L 31 -41.347 -17.563 33.507 1.00 2.00 3CRO1225 ATOM 1087 N GLN L 32 -41.746 -12.710 31.679 1.00 7.48 3CRO1226 ATOM 1088 CA GLN L 32 -41.509 -11.639 30.782 1.00 13.42 3CRO1227 ATOM 1089 C GLN L 32 -40.438 -10.712 31.348 1.00 24.47 3CRO1228 ATOM 1090 O GLN L 32 -39.406 -10.493 30.703 1.00 29.65 3CRO1229 ATOM 1091 CB GLN L 32 -42.837 -10.986 30.362 1.00 26.50 3CRO1230 ATOM 1092 CG GLN L 32 -42.706 -10.068 29.150 1.00 5.63 3CRO1231 ATOM 1093 CD GLN L 32 -42.912 -8.653 29.580 1.00 9.77 3CRO1232 ATOM 1094 OE1 GLN L 32 -43.858 -8.353 30.349 1.00 14.42 3CRO1233 ATOM 1095 NE2 GLN L 32 -41.994 -7.803 29.135 1.00 22.11 3CRO1234 ATOM 1096 N LEU L 33 -40.692 -10.231 32.582 1.00 11.77 3CRO1235 ATOM 1097 CA LEU L 33 -39.834 -9.336 33.345 1.00 2.00 3CRO1236 ATOM 1098 C LEU L 33 -38.382 -9.802 33.413 1.00 2.44 3CRO1237 ATOM 1099 O LEU L 33 -37.447 -9.053 33.147 1.00 7.97 3CRO1238 ATOM 1100 CB LEU L 33 -40.473 -9.080 34.705 1.00 2.00 3CRO1239 ATOM 1101 CG LEU L 33 -41.695 -8.198 34.558 1.00 2.00 3CRO1240 ATOM 1102 CD1 LEU L 33 -42.688 -8.419 35.688 1.00 14.31 3CRO1241 ATOM 1103 CD2 LEU L 33 -41.274 -6.738 34.526 1.00 10.72 3CRO1242 ATOM 1104 N ILE L 34 -38.184 -11.068 33.739 1.00 16.28 3CRO1243 ATOM 1105 CA ILE L 34 -36.848 -11.636 33.780 1.00 9.80 3CRO1244 ATOM 1106 C ILE L 34 -36.210 -11.479 32.424 1.00 8.58 3CRO1245 ATOM 1107 O ILE L 34 -35.035 -11.188 32.278 1.00 29.81 3CRO1246 ATOM 1108 CB ILE L 34 -36.935 -13.131 34.010 1.00 2.00 3CRO1247 ATOM 1109 CG1 ILE L 34 -37.985 -13.461 35.034 1.00 2.00 3CRO1248 ATOM 1110 CG2 ILE L 34 -35.601 -13.724 34.419 1.00 2.00 3CRO1249 ATOM 1111 CD1 ILE L 34 -37.897 -14.915 35.450 1.00 15.65 3CRO1250 ATOM 1112 N GLU L 35 -37.018 -11.724 31.417 1.00 25.67 3CRO1251 ATOM 1113 CA GLU L 35 -36.587 -11.658 30.047 1.00 9.32 3CRO1252 ATOM 1114 C GLU L 35 -36.328 -10.230 29.594 1.00 14.05 3CRO1253 ATOM 1115 O GLU L 35 -35.496 -9.973 28.731 1.00 22.23 3CRO1254 ATOM 1116 CB GLU L 35 -37.665 -12.314 29.189 1.00 6.03 3CRO1255 ATOM 1117 CG GLU L 35 -37.124 -13.516 28.415 1.00 14.79 3CRO1256 ATOM 1118 CD GLU L 35 -38.179 -14.299 27.692 1.00 16.17 3CRO1257 ATOM 1119 OE1 GLU L 35 -39.088 -13.803 27.032 1.00 8.86 3CRO1258 ATOM 1120 OE2 GLU L 35 -37.977 -15.578 27.826 1.00 21.92 3CRO1259 ATOM 1121 N ALA L 36 -37.065 -9.312 30.204 1.00 28.79 3CRO1260 ATOM 1122 CA ALA L 36 -37.005 -7.883 29.923 1.00 10.60 3CRO1261 ATOM 1123 C ALA L 36 -35.746 -7.215 30.404 1.00 5.57 3CRO1262 ATOM 1124 O ALA L 36 -35.455 -6.099 29.998 1.00 18.14 3CRO1263 ATOM 1125 CB ALA L 36 -38.150 -7.201 30.644 1.00 2.00 3CRO1264 ATOM 1126 N GLY L 37 -35.036 -7.907 31.289 1.00 27.72 3CRO1265 ATOM 1127 CA GLY L 37 -33.833 -7.407 31.918 1.00 2.44 3CRO1266 ATOM 1128 C GLY L 37 -34.326 -6.745 33.181 1.00 4.97 3CRO1267 ATOM 1129 O GLY L 37 -33.601 -6.188 33.995 1.00 8.25 3CRO1268 ATOM 1130 N VAL L 38 -35.629 -6.813 33.327 1.00 6.71 3CRO1269 ATOM 1131 CA VAL L 38 -36.231 -6.192 34.471 1.00 18.24 3CRO1270 ATOM 1132 C VAL L 38 -35.992 -6.817 35.842 1.00 30.09 3CRO1271 ATOM 1133 O VAL L 38 -35.519 -6.133 36.743 1.00 31.43 3CRO1272 ATOM 1134 CB VAL L 38 -37.550 -5.492 34.216 1.00 22.21 3CRO1273 ATOM 1135 CG1 VAL L 38 -38.226 -5.184 35.539 1.00 12.64 3CRO1274 ATOM 1136 CG2 VAL L 38 -37.271 -4.199 33.450 1.00 31.15 3CRO1275 ATOM 1137 N THR L 39 -36.308 -8.109 35.984 1.00 39.75 3CRO1276 ATOM 1138 CA THR L 39 -36.119 -8.885 37.208 1.00 11.80 3CRO1277 ATOM 1139 C THR L 39 -34.711 -9.488 37.188 1.00 12.26 3CRO1278 ATOM 1140 O THR L 39 -34.340 -10.125 36.195 1.00 6.01 3CRO1279 ATOM 1141 CB THR L 39 -37.110 -10.063 37.228 1.00 2.00 3CRO1280 ATOM 1142 OG1 THR L 39 -38.382 -9.714 37.726 1.00 2.00 3CRO1281 ATOM 1143 CG2 THR L 39 -36.521 -11.194 38.040 1.00 10.12 3CRO1282 ATOM 1144 N LYS L 40 -33.918 -9.311 38.257 1.00 3.39 3CRO1283 ATOM 1145 CA LYS L 40 -32.562 -9.868 38.253 1.00 3.42 3CRO1284 ATOM 1146 C LYS L 40 -32.216 -11.055 39.170 1.00 4.95 3CRO1285 ATOM 1147 O LYS L 40 -31.181 -11.685 38.993 1.00 21.06 3CRO1286 ATOM 1148 CB LYS L 40 -31.454 -8.845 38.153 1.00 2.00 3CRO1287 ATOM 1149 CG LYS L 40 -31.914 -7.545 37.525 1.00 8.32 3CRO1288 ATOM 1150 CD LYS L 40 -30.846 -6.795 36.715 1.00 2.00 3CRO1289 ATOM 1151 CE LYS L 40 -29.863 -7.705 36.007 1.00 2.11 3CRO1290 ATOM 1152 NZ LYS L 40 -28.894 -6.983 35.173 1.00 29.53 3CRO1291 ATOM 1153 N ARG L 41 -33.056 -11.361 40.148 1.00 8.87 3CRO1292 ATOM 1154 CA ARG L 41 -32.852 -12.467 41.072 1.00 2.00 3CRO1293 ATOM 1155 C ARG L 41 -34.225 -13.010 41.341 1.00 14.28 3CRO1294 ATOM 1156 O ARG L 41 -34.804 -12.795 42.416 1.00 6.52 3CRO1295 ATOM 1157 CB ARG L 41 -32.167 -12.071 42.383 1.00 2.00 3CRO1296 ATOM 1158 CG ARG L 41 -30.889 -11.267 42.171 1.00 11.22 3CRO1297 ATOM 1159 CD ARG L 41 -29.610 -12.093 42.274 1.00 2.00 3CRO1298 ATOM 1160 NE ARG L 41 -29.479 -12.796 43.550 1.00 17.89 3CRO1299 ATOM 1161 CZ ARG L 41 -28.332 -13.310 44.005 1.00 11.66 3CRO1300 ATOM 1162 NH1 ARG L 41 -27.215 -13.210 43.311 1.00 17.52 3CRO1301 ATOM 1163 NH2 ARG L 41 -28.297 -13.944 45.181 1.00 3.19 3CRO1302 ATOM 1164 N PRO L 42 -34.754 -13.645 40.297 1.00 4.95 3CRO1303 ATOM 1165 CA PRO L 42 -36.064 -14.226 40.361 1.00 7.32 3CRO1304 ATOM 1166 C PRO L 42 -36.034 -15.121 41.554 1.00 16.49 3CRO1305 ATOM 1167 O PRO L 42 -34.992 -15.678 41.901 1.00 32.98 3CRO1306 ATOM 1168 CB PRO L 42 -36.254 -15.039 39.084 1.00 2.00 3CRO1307 ATOM 1169 CG PRO L 42 -34.960 -14.919 38.287 1.00 2.31 3CRO1308 ATOM 1170 CD PRO L 42 -34.009 -14.034 39.077 1.00 9.92 3CRO1309 ATOM 1171 N ARG L 43 -37.144 -15.192 42.223 1.00 4.86 3CRO1310 ATOM 1172 CA ARG L 43 -37.181 -16.003 43.388 1.00 7.40 3CRO1311 ATOM 1173 C ARG L 43 -37.640 -17.397 43.019 1.00 25.16 3CRO1312 ATOM 1174 O ARG L 43 -37.514 -18.355 43.786 1.00 33.04 3CRO1313 ATOM 1175 CB ARG L 43 -38.034 -15.335 44.444 1.00 2.00 3CRO1314 ATOM 1176 CG ARG L 43 -38.603 -16.314 45.445 1.00 5.82 3CRO1315 ATOM 1177 CD ARG L 43 -40.039 -15.997 45.825 1.00 2.00 3CRO1316 ATOM 1178 NE ARG L 43 -40.397 -14.589 45.730 1.00 2.00 3CRO1317 ATOM 1179 CZ ARG L 43 -41.655 -14.167 45.870 1.00 2.00 3CRO1318 ATOM 1180 NH1 ARG L 43 -42.641 -15.033 46.098 1.00 2.00 3CRO1319 ATOM 1181 NH2 ARG L 43 -41.943 -12.862 45.769 1.00 2.00 3CRO1320 ATOM 1182 N PHE L 44 -38.169 -17.501 41.807 1.00 7.64 3CRO1321 ATOM 1183 CA PHE L 44 -38.586 -18.782 41.304 1.00 2.00 3CRO1322 ATOM 1184 C PHE L 44 -37.524 -19.329 40.363 1.00 2.42 3CRO1323 ATOM 1185 O PHE L 44 -37.817 -20.128 39.487 1.00 33.86 3CRO1324 ATOM 1186 CB PHE L 44 -39.977 -18.792 40.667 1.00 8.19 3CRO1325 ATOM 1187 CG PHE L 44 -41.080 -18.489 41.651 1.00 4.10 3CRO1326 ATOM 1188 CD1 PHE L 44 -41.744 -19.500 42.346 1.00 2.00 3CRO1327 ATOM 1189 CD2 PHE L 44 -41.471 -17.173 41.871 1.00 2.87 3CRO1328 ATOM 1190 CE1 PHE L 44 -42.770 -19.197 43.240 1.00 9.73 3CRO1329 ATOM 1191 CE2 PHE L 44 -42.495 -16.852 42.762 1.00 2.00 3CRO1330 ATOM 1192 CZ PHE L 44 -43.147 -17.869 43.446 1.00 2.00 3CRO1331 ATOM 1193 N LEU L 45 -36.274 -18.887 40.561 1.00 2.00 3CRO1332 ATOM 1194 CA LEU L 45 -35.116 -19.318 39.786 1.00 2.00 3CRO1333 ATOM 1195 C LEU L 45 -34.896 -20.823 39.852 1.00 11.78 3CRO1334 ATOM 1196 O LEU L 45 -34.121 -21.382 39.090 1.00 21.68 3CRO1335 ATOM 1197 CB LEU L 45 -33.832 -18.674 40.316 1.00 2.00 3CRO1336 ATOM 1198 CG LEU L 45 -32.604 -19.103 39.531 1.00 7.36 3CRO1337 ATOM 1199 CD1 LEU L 45 -32.429 -18.164 38.348 1.00 14.99 3CRO1338 ATOM 1200 CD2 LEU L 45 -31.343 -19.118 40.397 1.00 2.00 3CRO1339 ATOM 1201 N PHE L 46 -35.504 -21.514 40.801 1.00 5.25 3CRO1340 ATOM 1202 CA PHE L 46 -35.250 -22.939 40.812 1.00 2.00 3CRO1341 ATOM 1203 C PHE L 46 -36.466 -23.604 40.228 1.00 7.40 3CRO1342 ATOM 1204 O PHE L 46 -36.376 -24.518 39.420 1.00 15.61 3CRO1343 ATOM 1205 CB PHE L 46 -34.746 -23.607 42.143 1.00 12.18 3CRO1344 ATOM 1206 CG PHE L 46 -33.459 -23.052 42.755 1.00 5.71 3CRO1345 ATOM 1207 CD1 PHE L 46 -32.191 -23.398 42.264 1.00 10.76 3CRO1346 ATOM 1208 CD2 PHE L 46 -33.509 -22.180 43.832 1.00 14.88 3CRO1347 ATOM 1209 CE1 PHE L 46 -31.028 -22.871 42.810 1.00 13.97 3CRO1348 ATOM 1210 CE2 PHE L 46 -32.347 -21.640 44.403 1.00 5.94 3CRO1349 ATOM 1211 CZ PHE L 46 -31.106 -21.985 43.892 1.00 2.00 3CRO1350 ATOM 1212 N GLU L 47 -37.622 -23.102 40.603 1.00 2.86 3CRO1351 ATOM 1213 CA GLU L 47 -38.821 -23.688 40.079 1.00 8.42 3CRO1352 ATOM 1214 C GLU L 47 -38.896 -23.643 38.539 1.00 19.46 3CRO1353 ATOM 1215 O GLU L 47 -39.387 -24.586 37.935 1.00 38.64 3CRO1354 ATOM 1216 CB GLU L 47 -40.025 -23.215 40.899 1.00 9.04 3CRO1355 ATOM 1217 CG GLU L 47 -39.482 -22.581 42.202 1.00 8.58 3CRO1356 ATOM 1218 CD GLU L 47 -39.619 -23.431 43.442 1.00 41.26 3CRO1357 ATOM 1219 OE1 GLU L 47 -39.215 -24.570 43.571 1.00 32.45 3CRO1358 ATOM 1220 OE2 GLU L 47 -40.222 -22.795 44.391 1.00 52.60 3CRO1359 ATOM 1221 N ILE L 48 -38.336 -22.570 37.925 1.00 17.02 3CRO1360 ATOM 1222 CA ILE L 48 -38.241 -22.296 36.475 1.00 2.00 3CRO1361 ATOM 1223 C ILE L 48 -37.099 -23.048 35.794 1.00 14.55 3CRO1362 ATOM 1224 O ILE L 48 -37.134 -23.312 34.596 1.00 29.77 3CRO1363 ATOM 1225 CB ILE L 48 -37.857 -20.838 36.240 1.00 12.82 3CRO1364 ATOM 1226 CG1 ILE L 48 -38.885 -19.820 36.611 1.00 2.05 3CRO1365 ATOM 1227 CG2 ILE L 48 -37.400 -20.553 34.813 1.00 2.00 3CRO1366 ATOM 1228 CD1 ILE L 48 -38.319 -18.485 36.154 1.00 17.02 3CRO1367 ATOM 1229 N ALA L 49 -36.027 -23.338 36.518 1.00 12.87 3CRO1368 ATOM 1230 CA ALA L 49 -34.944 -24.048 35.882 1.00 2.00 3CRO1369 ATOM 1231 C ALA L 49 -35.376 -25.486 35.640 1.00 12.84 3CRO1370 ATOM 1232 O ALA L 49 -34.987 -26.157 34.677 1.00 8.91 3CRO1371 ATOM 1233 CB ALA L 49 -33.653 -23.938 36.664 1.00 3.00 3CRO1372 ATOM 1234 N MET L 50 -36.230 -25.942 36.543 1.00 20.23 3CRO1373 ATOM 1235 CA MET L 50 -36.791 -27.262 36.450 1.00 2.00 3CRO1374 ATOM 1236 C MET L 50 -37.511 -27.293 35.139 1.00 12.86 3CRO1375 ATOM 1237 O MET L 50 -37.304 -28.171 34.309 1.00 16.35 3CRO1376 ATOM 1238 CB MET L 50 -37.809 -27.482 37.581 1.00 25.87 3CRO1377 ATOM 1239 CG MET L 50 -37.239 -27.123 38.942 1.00 66.21 3CRO1378 ATOM 1240 SD MET L 50 -37.470 -28.408 40.198 1.00 74.46 3CRO1379 ATOM 1241 CE MET L 50 -37.074 -27.502 41.715 1.00 63.73 3CRO1380 ATOM 1242 N ALA L 51 -38.360 -26.283 34.965 1.00 17.66 3CRO1381 ATOM 1243 CA ALA L 51 -39.103 -26.182 33.744 1.00 2.41 3CRO1382 ATOM 1244 C ALA L 51 -38.173 -26.127 32.561 1.00 4.90 3CRO1383 ATOM 1245 O ALA L 51 -38.361 -26.862 31.608 1.00 19.93 3CRO1384 ATOM 1246 CB ALA L 51 -40.185 -25.118 33.746 1.00 2.00 3CRO1385 ATOM 1247 N LEU L 52 -37.141 -25.295 32.602 1.00 11.09 3CRO1386 ATOM 1248 CA LEU L 52 -36.231 -25.285 31.455 1.00 4.04 3CRO1387 ATOM 1249 C LEU L 52 -35.308 -26.479 31.501 1.00 14.77 3CRO1388 ATOM 1250 O LEU L 52 -34.496 -26.665 30.600 1.00 28.22 3CRO1389 ATOM 1251 CB LEU L 52 -35.289 -24.075 31.396 1.00 2.00 3CRO1390 ATOM 1252 CG LEU L 52 -35.915 -22.857 30.792 1.00 2.00 3CRO1391 ATOM 1253 CD1 LEU L 52 -37.273 -22.763 31.423 1.00 5.59 3CRO1392 ATOM 1254 CD2 LEU L 52 -35.090 -21.645 31.189 1.00 2.00 3CRO1393 ATOM 1255 N ASN L 53 -35.404 -27.272 32.565 1.00 15.36 3CRO1394 ATOM 1256 CA ASN L 53 -34.511 -28.411 32.740 1.00 16.12 3CRO1395 ATOM 1257 C ASN L 53 -33.063 -27.944 32.642 1.00 18.05 3CRO1396 ATOM 1258 O ASN L 53 -32.307 -28.530 31.874 1.00 23.48 3CRO1397 ATOM 1259 CB ASN L 53 -34.587 -29.594 31.716 1.00 10.68 3CRO1398 ATOM 1260 CG ASN L 53 -35.899 -30.133 31.156 1.00 12.45 3CRO1399 ATOM 1261 OD1 ASN L 53 -36.671 -30.837 31.827 1.00 10.92 3CRO1400 ATOM 1262 ND2 ASN L 53 -36.072 -29.943 29.852 1.00 7.96 3CRO1401 ATOM 1263 N CYS L 54 -32.638 -26.907 33.359 1.00 2.38 3CRO1402 ATOM 1264 CA CYS L 54 -31.232 -26.504 33.228 1.00 2.00 3CRO1403 ATOM 1265 C CYS L 54 -30.618 -26.314 34.585 1.00 13.74 3CRO1404 ATOM 1266 O CYS L 54 -31.327 -26.264 35.582 1.00 22.06 3CRO1405 ATOM 1267 CB CYS L 54 -31.036 -25.203 32.431 1.00 10.95 3CRO1406 ATOM 1268 SG CYS L 54 -31.820 -23.794 33.255 1.00 29.55 3CRO1407 ATOM 1269 N ASP L 55 -29.305 -26.183 34.648 1.00 5.03 3CRO1408 ATOM 1270 CA ASP L 55 -28.736 -25.968 35.962 1.00 10.51 3CRO1409 ATOM 1271 C ASP L 55 -29.135 -24.577 36.469 1.00 9.71 3CRO1410 ATOM 1272 O ASP L 55 -28.874 -23.572 35.811 1.00 8.99 3CRO1411 ATOM 1273 CB ASP L 55 -27.214 -26.243 35.966 1.00 20.02 3CRO1412 ATOM 1274 CG ASP L 55 -26.427 -25.662 37.111 1.00 36.07 3CRO1413 ATOM 1275 OD1 ASP L 55 -26.749 -24.681 37.735 1.00 36.61 3CRO1414 ATOM 1276 OD2 ASP L 55 -25.316 -26.310 37.344 1.00 53.64 3CRO1415 ATOM 1277 N PRO L 56 -29.726 -24.518 37.666 1.00 15.24 3CRO1416 ATOM 1278 CA PRO L 56 -30.154 -23.258 38.230 1.00 2.00 3CRO1417 ATOM 1279 C PRO L 56 -29.009 -22.267 38.269 1.00 6.77 3CRO1418 ATOM 1280 O PRO L 56 -29.127 -21.113 37.898 1.00 19.60 3CRO1419 ATOM 1281 CB PRO L 56 -30.654 -23.581 39.642 1.00 5.81 3CRO1420 ATOM 1282 CG PRO L 56 -30.442 -25.069 39.869 1.00 2.00 3CRO1421 ATOM 1283 CD PRO L 56 -29.516 -25.511 38.757 1.00 11.83 3CRO1422 ATOM 1284 N VAL L 57 -27.872 -22.741 38.686 1.00 7.82 3CRO1423 ATOM 1285 CA VAL L 57 -26.694 -21.927 38.765 1.00 2.00 3CRO1424 ATOM 1286 C VAL L 57 -26.260 -21.356 37.401 1.00 14.54 3CRO1425 ATOM 1287 O VAL L 57 -25.688 -20.271 37.321 1.00 27.28 3CRO1426 ATOM 1288 CB VAL L 57 -25.651 -22.816 39.423 1.00 6.61 3CRO1427 ATOM 1289 CG1 VAL L 57 -24.226 -22.314 39.301 1.00 6.26 3CRO1428 ATOM 1290 CG2 VAL L 57 -26.060 -23.142 40.855 1.00 13.64 3CRO1429 ATOM 1291 N TRP L 58 -26.531 -22.066 36.305 1.00 14.07 3CRO1430 ATOM 1292 CA TRP L 58 -26.146 -21.567 34.982 1.00 3.19 3CRO1431 ATOM 1293 C TRP L 58 -27.065 -20.437 34.509 1.00 27.31 3CRO1432 ATOM 1294 O TRP L 58 -26.627 -19.427 33.962 1.00 27.13 3CRO1433 ATOM 1295 CB TRP L 58 -26.034 -22.683 33.904 1.00 10.26 3CRO1434 ATOM 1296 CG TRP L 58 -26.083 -22.137 32.507 1.00 14.55 3CRO1435 ATOM 1297 CD1 TRP L 58 -25.034 -21.665 31.785 1.00 13.58 3CRO1436 ATOM 1298 CD2 TRP L 58 -27.242 -21.971 31.683 1.00 6.84 3CRO1437 ATOM 1299 NE1 TRP L 58 -25.456 -21.213 30.564 1.00 15.38 3CRO1438 ATOM 1300 CE2 TRP L 58 -26.812 -21.386 30.476 1.00 15.20 3CRO1439 ATOM 1301 CE3 TRP L 58 -28.595 -22.253 31.859 1.00 11.09 3CRO1440 ATOM 1302 CZ2 TRP L 58 -27.706 -21.089 29.451 1.00 18.42 3CRO1441 ATOM 1303 CZ3 TRP L 58 -29.476 -21.955 30.848 1.00 21.38 3CRO1442 ATOM 1304 CH2 TRP L 58 -29.034 -21.379 29.657 1.00 15.96 3CRO1443 ATOM 1305 N LEU L 59 -28.362 -20.644 34.695 1.00 17.66 3CRO1444 ATOM 1306 CA LEU L 59 -29.342 -19.666 34.323 1.00 2.00 3CRO1445 ATOM 1307 C LEU L 59 -28.923 -18.409 35.052 1.00 5.89 3CRO1446 ATOM 1308 O LEU L 59 -28.475 -17.408 34.501 1.00 15.68 3CRO1447 ATOM 1309 CB LEU L 59 -30.732 -20.166 34.809 1.00 2.00 3CRO1448 ATOM 1310 CG LEU L 59 -31.968 -19.481 34.235 1.00 2.00 3CRO1449 ATOM 1311 CD1 LEU L 59 -32.123 -19.800 32.760 1.00 4.51 3CRO1450 ATOM 1312 CD2 LEU L 59 -33.200 -20.000 34.956 1.00 2.00 3CRO1451 ATOM 1313 N GLN L 60 -28.987 -18.522 36.337 1.00 9.13 3CRO1452 ATOM 1314 CA GLN L 60 -28.650 -17.440 37.218 1.00 22.19 3CRO1453 ATOM 1315 C GLN L 60 -27.323 -16.705 36.993 1.00 22.59 3CRO1454 ATOM 1316 O GLN L 60 -27.309 -15.485 36.949 1.00 28.91 3CRO1455 ATOM 1317 CB GLN L 60 -28.839 -17.892 38.668 1.00 38.19 3CRO1456 ATOM 1318 CG GLN L 60 -28.529 -16.783 39.673 1.00 30.88 3CRO1457 ATOM 1319 CD GLN L 60 -29.414 -15.574 39.490 1.00 5.47 3CRO1458 ATOM 1320 OE1 GLN L 60 -30.561 -15.555 39.953 1.00 20.16 3CRO1459 ATOM 1321 NE2 GLN L 60 -28.879 -14.558 38.822 1.00 3.34 3CRO1460 ATOM 1322 N TYR L 61 -26.225 -17.444 36.883 1.00 18.27 3CRO1461 ATOM 1323 CA TYR L 61 -24.861 -16.951 36.727 1.00 11.83 3CRO1462 ATOM 1324 C TYR L 61 -24.326 -17.482 35.381 1.00 17.68 3CRO1463 ATOM 1325 O TYR L 61 -24.879 -18.415 34.884 1.00 40.49 3CRO1464 ATOM 1326 CB TYR L 61 -24.143 -17.622 37.922 1.00 23.95 3CRO1465 ATOM 1327 CG TYR L 61 -24.653 -17.216 39.311 1.00 12.20 3CRO1466 ATOM 1328 CD1 TYR L 61 -25.672 -17.857 39.998 1.00 18.80 3CRO1467 ATOM 1329 CD2 TYR L 61 -24.009 -16.151 39.962 1.00 11.86 3CRO1468 ATOM 1330 CE1 TYR L 61 -26.068 -17.443 41.288 1.00 31.48 3CRO1469 ATOM 1331 CE2 TYR L 61 -24.381 -15.724 41.222 1.00 13.36 3CRO1470 ATOM 1332 CZ TYR L 61 -25.426 -16.378 41.896 1.00 25.74 3CRO1471 ATOM 1333 OH TYR L 61 -25.776 -15.933 43.148 1.00 34.72 3CRO1472 ATOM 1334 N GLY L 62 -23.298 -17.006 34.709 1.00 16.87 3CRO1473 ATOM 1335 CA GLY L 62 -23.062 -17.714 33.425 1.00 21.70 3CRO1474 ATOM 1336 C GLY L 62 -22.056 -18.878 33.414 1.00 29.14 3CRO1475 ATOM 1337 O GLY L 62 -21.908 -19.624 34.380 1.00 40.97 3CRO1476 ATOM 1338 N THR L 63 -21.368 -19.048 32.282 1.00 8.57 3CRO1477 ATOM 1339 CA THR L 63 -20.358 -20.086 32.169 1.00 16.85 3CRO1478 ATOM 1340 C THR L 63 -18.986 -19.444 32.371 1.00 32.83 3CRO1479 ATOM 1341 O THR L 63 -18.934 -18.267 32.729 1.00 43.04 3CRO1480 ATOM 1342 CB THR L 63 -20.532 -20.976 30.907 1.00 39.18 3CRO1481 ATOM 1343 OG1 THR L 63 -21.707 -21.746 31.067 1.00 41.15 3CRO1482 ATOM 1344 CG2 THR L 63 -19.363 -21.935 30.669 1.00 38.03 3CRO1483 ATOM 1345 N LYS L 64 -17.885 -20.186 32.193 1.00 26.82 3CRO1484 ATOM 1346 CA LYS L 64 -16.546 -19.636 32.378 1.00 43.15 3CRO1485 ATOM 1347 C LYS L 64 -15.577 -20.252 31.382 1.00 55.12 3CRO1486 ATOM 1348 O LYS L 64 -15.772 -21.369 30.903 1.00 49.11 3CRO1487 ATOM 1349 CB LYS L 64 -16.041 -19.760 33.815 1.00 60.72 3CRO1488 ATOM 1350 CG LYS L 64 -14.555 -20.073 33.946 1.00 60.12 3CRO1489 ATOM 1351 CD LYS L 64 -13.879 -19.295 35.070 1.00 48.89 3CRO1490 ATOM 1352 CE LYS L 64 -14.839 -18.425 35.871 1.00 28.59 3CRO1491 ATOM 1353 NZ LYS L 64 -15.381 -19.092 37.069 1.00 46.87 3CRO1492 ATOM 1390 N MET R -1 -35.240 -33.557 59.042 1.00 58.85 3CRO1493 ATOM 1391 CA MET R -1 -34.917 -32.207 58.638 1.00 65.97 3CRO1494 ATOM 1392 C MET R -1 -36.152 -31.360 58.413 1.00 74.55 3CRO1495 ATOM 1393 O MET R -1 -36.646 -30.813 59.393 1.00 91.91 3CRO1496 ATOM 1394 CB MET R -1 -33.738 -32.057 57.636 1.00 65.15 3CRO1497 ATOM 1395 CG MET R -1 -34.105 -31.676 56.209 1.00 66.17 3CRO1498 ATOM 1396 SD MET R -1 -33.110 -32.512 54.950 1.00 72.83 3CRO1499 ATOM 1397 CE MET R -1 -31.459 -31.995 55.470 1.00 59.36 3CRO1500 ATOM 1398 N GLN R 0 -36.648 -31.317 57.166 1.00 56.30 3CRO1501 ATOM 1399 CA GLN R 0 -37.813 -30.570 56.717 1.00 48.81 3CRO1502 ATOM 1400 C GLN R 0 -37.398 -29.325 56.024 1.00 37.80 3CRO1503 ATOM 1401 O GLN R 0 -36.538 -29.254 55.147 1.00 44.08 3CRO1504 ATOM 1402 CB GLN R 0 -38.735 -30.024 57.835 1.00 53.34 3CRO1505 ATOM 1403 CG GLN R 0 -39.603 -31.073 58.523 1.00 56.03 3CRO1506 ATOM 1404 CD GLN R 0 -40.280 -31.977 57.519 1.00 65.22 3CRO1507 ATOM 1405 OE1 GLN R 0 -39.626 -32.655 56.711 1.00 71.61 3CRO1508 ATOM 1406 NE2 GLN R 0 -41.604 -32.001 57.569 1.00 64.07 3CRO1509 ATOM 1407 N THR R 1 -38.092 -28.346 56.538 1.00 11.92 3CRO1510 ATOM 1408 CA THR R 1 -38.003 -26.982 56.204 1.00 12.85 3CRO1511 ATOM 1409 C THR R 1 -36.558 -26.554 56.006 1.00 31.41 3CRO1512 ATOM 1410 O THR R 1 -35.610 -27.224 56.435 1.00 27.10 3CRO1513 ATOM 1411 CB THR R 1 -38.674 -26.228 57.363 1.00 26.06 3CRO1514 ATOM 1412 OG1 THR R 1 -37.808 -26.247 58.472 1.00 56.42 3CRO1515 ATOM 1413 CG2 THR R 1 -39.955 -26.962 57.755 1.00 21.64 3CRO1516 ATOM 1414 N LEU R 2 -36.436 -25.421 55.316 1.00 37.97 3CRO1517 ATOM 1415 CA LEU R 2 -35.190 -24.759 54.992 1.00 24.74 3CRO1518 ATOM 1416 C LEU R 2 -34.510 -24.369 56.281 1.00 25.69 3CRO1519 ATOM 1417 O LEU R 2 -33.286 -24.384 56.435 1.00 15.17 3CRO1520 ATOM 1418 CB LEU R 2 -35.525 -23.461 54.239 1.00 19.21 3CRO1521 ATOM 1419 CG LEU R 2 -34.314 -22.788 53.612 1.00 20.80 3CRO1522 ATOM 1420 CD1 LEU R 2 -33.347 -23.854 53.129 1.00 18.72 3CRO1523 ATOM 1421 CD2 LEU R 2 -34.771 -21.943 52.429 1.00 27.73 3CRO1524 ATOM 1422 N SER R 3 -35.364 -23.998 57.215 1.00 28.42 3CRO1525 ATOM 1423 CA SER R 3 -34.919 -23.598 58.512 1.00 29.16 3CRO1526 ATOM 1424 C SER R 3 -34.145 -24.729 59.172 1.00 44.69 3CRO1527 ATOM 1425 O SER R 3 -32.958 -24.574 59.452 1.00 57.40 3CRO1528 ATOM 1426 CB SER R 3 -36.074 -23.067 59.340 1.00 28.58 3CRO1529 ATOM 1427 OG SER R 3 -36.157 -23.751 60.567 1.00 17.13 3CRO1530 ATOM 1428 N GLU R 4 -34.811 -25.873 59.378 1.00 43.20 3CRO1531 ATOM 1429 CA GLU R 4 -34.185 -27.040 59.983 1.00 15.13 3CRO1532 ATOM 1430 C GLU R 4 -32.838 -27.333 59.351 1.00 17.64 3CRO1533 ATOM 1431 O GLU R 4 -31.845 -27.511 60.042 1.00 26.27 3CRO1534 ATOM 1432 CB GLU R 4 -35.096 -28.290 59.996 1.00 28.46 3CRO1535 ATOM 1433 CG GLU R 4 -34.745 -29.287 61.125 1.00 74.87 3CRO1536 ATOM 1434 CD GLU R 4 -33.782 -30.379 60.722 1.00 91.08 3CRO1537 ATOM 1435 OE1 GLU R 4 -32.941 -30.254 59.852 1.00 90.88 3CRO1538 ATOM 1436 OE2 GLU R 4 -33.953 -31.486 61.403 1.00100.00 3CRO1539 ATOM 1437 N ARG R 5 -32.802 -27.334 58.024 1.00 23.28 3CRO1540 ATOM 1438 CA ARG R 5 -31.581 -27.597 57.289 1.00 17.18 3CRO1541 ATOM 1439 C ARG R 5 -30.495 -26.530 57.492 1.00 24.46 3CRO1542 ATOM 1440 O ARG R 5 -29.311 -26.855 57.526 1.00 24.25 3CRO1543 ATOM 1441 CB ARG R 5 -31.885 -27.867 55.814 1.00 25.68 3CRO1544 ATOM 1442 CG ARG R 5 -30.904 -28.812 55.112 1.00 21.18 3CRO1545 ATOM 1443 CD ARG R 5 -31.234 -29.086 53.638 1.00 14.99 3CRO1546 ATOM 1444 NE ARG R 5 -32.378 -28.332 53.116 1.00 22.65 3CRO1547 ATOM 1445 CZ ARG R 5 -33.650 -28.642 53.369 1.00 20.56 3CRO1548 ATOM 1446 NH1 ARG R 5 -33.975 -29.675 54.129 1.00 20.42 3CRO1549 ATOM 1447 NH2 ARG R 5 -34.626 -27.901 52.859 1.00 22.48 3CRO1550 ATOM 1448 N LEU R 6 -30.900 -25.258 57.638 1.00 34.91 3CRO1551 ATOM 1449 CA LEU R 6 -29.980 -24.127 57.820 1.00 30.31 3CRO1552 ATOM 1450 C LEU R 6 -29.298 -24.067 59.171 1.00 14.10 3CRO1553 ATOM 1451 O LEU R 6 -28.103 -23.761 59.265 1.00 8.18 3CRO1554 ATOM 1452 CB LEU R 6 -30.636 -22.767 57.541 1.00 16.15 3CRO1555 ATOM 1453 CG LEU R 6 -29.603 -21.660 57.376 1.00 7.80 3CRO1556 ATOM 1454 CD1 LEU R 6 -28.560 -22.085 56.359 1.00 2.00 3CRO1557 ATOM 1455 CD2 LEU R 6 -30.265 -20.377 56.903 1.00 2.00 3CRO1558 ATOM 1456 N LYS R 7 -30.081 -24.306 60.215 1.00 9.59 3CRO1559 ATOM 1457 CA LYS R 7 -29.507 -24.281 61.527 1.00 2.30 3CRO1560 ATOM 1458 C LYS R 7 -28.465 -25.327 61.536 1.00 16.21 3CRO1561 ATOM 1459 O LYS R 7 -27.317 -24.976 61.296 1.00 28.15 3CRO1562 ATOM 1460 CB LYS R 7 -30.463 -24.599 62.644 1.00 2.00 3CRO1563 ATOM 1461 CG LYS R 7 -31.758 -23.839 62.559 1.00 9.59 3CRO1564 ATOM 1462 CD LYS R 7 -32.475 -23.806 63.892 1.00 20.33 3CRO1565 ATOM 1463 CE LYS R 7 -31.507 -23.733 65.070 1.00 34.68 3CRO1566 ATOM 1464 NZ LYS R 7 -32.133 -23.255 66.319 1.00 30.47 3CRO1567 ATOM 1465 N LYS R 8 -28.944 -26.574 61.784 1.00 27.78 3CRO1568 ATOM 1466 CA LYS R 8 -28.177 -27.814 61.868 1.00 17.07 3CRO1569 ATOM 1467 C LYS R 8 -26.810 -27.623 61.300 1.00 10.92 3CRO1570 ATOM 1468 O LYS R 8 -25.804 -27.649 61.985 1.00 41.18 3CRO1571 ATOM 1469 CB LYS R 8 -28.835 -28.980 61.146 1.00 32.26 3CRO1572 ATOM 1470 CG LYS R 8 -30.243 -29.270 61.620 1.00 39.75 3CRO1573 ATOM 1471 CD LYS R 8 -30.295 -30.136 62.859 1.00 38.46 3CRO1574 ATOM 1472 CE LYS R 8 -31.665 -30.761 63.040 1.00 55.44 3CRO1575 ATOM 1473 NZ LYS R 8 -32.626 -29.865 63.701 1.00 59.20 3CRO1576 ATOM 1474 N ARG R 9 -26.798 -27.330 60.035 1.00 12.40 3CRO1577 ATOM 1475 CA ARG R 9 -25.550 -27.111 59.375 1.00 13.63 3CRO1578 ATOM 1476 C ARG R 9 -24.707 -25.883 59.796 1.00 27.88 3CRO1579 ATOM 1477 O ARG R 9 -23.494 -25.925 59.701 1.00 32.02 3CRO1580 ATOM 1478 CB ARG R 9 -25.679 -27.305 57.888 1.00 9.38 3CRO1581 ATOM 1479 CG ARG R 9 -24.410 -26.896 57.188 1.00 24.02 3CRO1582 ATOM 1480 CD ARG R 9 -24.155 -27.676 55.915 1.00 35.02 3CRO1583 ATOM 1481 NE ARG R 9 -22.734 -27.863 55.652 1.00 28.32 3CRO1584 ATOM 1482 CZ ARG R 9 -22.034 -28.882 56.133 1.00 29.49 3CRO1585 ATOM 1483 NH1 ARG R 9 -22.591 -29.813 56.908 1.00 19.81 3CRO1586 ATOM 1484 NH2 ARG R 9 -20.740 -28.968 55.832 1.00 33.72 3CRO1587 ATOM 1485 N ARG R 10 -25.303 -24.784 60.256 1.00 33.95 3CRO1588 ATOM 1486 CA ARG R 10 -24.544 -23.596 60.679 1.00 22.69 3CRO1589 ATOM 1487 C ARG R 10 -23.579 -23.973 61.755 1.00 8.89 3CRO1590 ATOM 1488 O ARG R 10 -22.368 -23.920 61.653 1.00 16.61 3CRO1591 ATOM 1489 CB ARG R 10 -25.511 -22.683 61.417 1.00 20.55 3CRO1592 ATOM 1490 CG ARG R 10 -25.128 -21.220 61.454 1.00 5.45 3CRO1593 ATOM 1491 CD ARG R 10 -25.438 -20.635 62.810 1.00 6.55 3CRO1594 ATOM 1492 NE ARG R 10 -26.855 -20.648 63.121 1.00 2.00 3CRO1595 ATOM 1493 CZ ARG R 10 -27.298 -20.564 64.370 1.00 11.35 3CRO1596 ATOM 1494 NH1 ARG R 10 -26.477 -20.476 65.405 1.00 28.92 3CRO1597 ATOM 1495 NH2 ARG R 10 -28.597 -20.565 64.607 1.00 18.54 3CRO1598 ATOM 1496 N ILE R 11 -24.269 -24.311 62.813 1.00 9.48 3CRO1599 ATOM 1497 CA ILE R 11 -23.843 -24.770 64.102 1.00 26.84 3CRO1600 ATOM 1498 C ILE R 11 -22.871 -25.894 64.054 1.00 25.15 3CRO1601 ATOM 1499 O ILE R 11 -21.848 -25.947 64.740 1.00 26.70 3CRO1602 ATOM 1500 CB ILE R 11 -25.073 -25.455 64.560 1.00 2.00 3CRO1603 ATOM 1501 CG1 ILE R 11 -26.132 -24.381 64.698 1.00 8.15 3CRO1604 ATOM 1502 CG2 ILE R 11 -24.748 -26.175 65.844 1.00 15.39 3CRO1605 ATOM 1503 CD1 ILE R 11 -27.169 -24.675 65.763 1.00 4.14 3CRO1606 ATOM 1504 N ALA R 12 -23.314 -26.842 63.273 1.00 5.60 3CRO1607 ATOM 1505 CA ALA R 12 -22.569 -28.021 63.037 1.00 6.15 3CRO1608 ATOM 1506 C ALA R 12 -21.334 -27.605 62.300 1.00 2.00 3CRO1609 ATOM 1507 O ALA R 12 -20.346 -28.310 62.260 1.00 19.27 3CRO1610 ATOM 1508 CB ALA R 12 -23.390 -28.992 62.204 1.00 28.29 3CRO1611 ATOM 1509 N LEU R 13 -21.404 -26.438 61.693 1.00 21.99 3CRO1612 ATOM 1510 CA LEU R 13 -20.267 -25.923 60.965 1.00 21.04 3CRO1613 ATOM 1511 C LEU R 13 -19.534 -25.094 62.003 1.00 35.60 3CRO1614 ATOM 1512 O LEU R 13 -18.353 -24.768 61.880 1.00 39.27 3CRO1615 ATOM 1513 CB LEU R 13 -20.726 -25.042 59.759 1.00 23.31 3CRO1616 ATOM 1514 CG LEU R 13 -20.622 -25.620 58.335 1.00 37.64 3CRO1617 ATOM 1515 CD1 LEU R 13 -21.895 -25.341 57.549 1.00 25.20 3CRO1618 ATOM 1516 CD2 LEU R 13 -19.510 -24.910 57.574 1.00 36.17 3CRO1619 ATOM 1517 N LYS R 14 -20.313 -24.801 63.054 1.00 42.89 3CRO1620 ATOM 1518 CA LYS R 14 -19.947 -23.992 64.206 1.00 35.06 3CRO1621 ATOM 1519 C LYS R 14 -19.630 -22.543 63.931 1.00 28.97 3CRO1622 ATOM 1520 O LYS R 14 -18.474 -22.128 63.903 1.00 23.79 3CRO1623 ATOM 1521 CB LYS R 14 -19.233 -24.631 65.379 1.00 29.85 3CRO1624 ATOM 1522 CG LYS R 14 -18.891 -26.083 65.150 1.00 33.26 3CRO1625 ATOM 1523 CD LYS R 14 -17.459 -26.383 65.536 1.00 40.19 3CRO1626 ATOM 1524 CE LYS R 14 -17.355 -27.043 66.897 1.00 63.40 3CRO1627 ATOM 1525 NZ LYS R 14 -17.415 -28.509 66.822 1.00 66.95 3CRO1628 ATOM 1526 N MET R 15 -20.730 -21.827 63.697 1.00 18.77 3CRO1629 ATOM 1527 CA MET R 15 -20.826 -20.411 63.427 1.00 16.83 3CRO1630 ATOM 1528 C MET R 15 -22.096 -19.965 64.078 1.00 15.94 3CRO1631 ATOM 1529 O MET R 15 -22.848 -20.778 64.612 1.00 26.06 3CRO1632 ATOM 1530 CB MET R 15 -20.917 -19.978 61.942 1.00 34.47 3CRO1633 ATOM 1531 CG MET R 15 -20.537 -21.012 60.903 1.00 20.06 3CRO1634 ATOM 1532 SD MET R 15 -20.028 -20.195 59.384 1.00 27.62 3CRO1635 ATOM 1533 CE MET R 15 -18.237 -20.474 59.449 1.00 14.44 3CRO1636 ATOM 1534 N THR R 16 -22.295 -18.673 63.983 1.00 11.19 3CRO1637 ATOM 1535 CA THR R 16 -23.395 -17.950 64.538 1.00 2.00 3CRO1638 ATOM 1536 C THR R 16 -24.008 -17.183 63.406 1.00 20.22 3CRO1639 ATOM 1537 O THR R 16 -23.309 -17.029 62.388 1.00 15.87 3CRO1640 ATOM 1538 CB THR R 16 -22.719 -16.968 65.510 1.00 13.80 3CRO1641 ATOM 1539 OG1 THR R 16 -23.474 -15.796 65.705 1.00 46.35 3CRO1642 ATOM 1540 CG2 THR R 16 -21.345 -16.595 64.962 1.00 10.43 3CRO1643 ATOM 1541 N GLN R 17 -25.278 -16.761 63.611 1.00 8.82 3CRO1644 ATOM 1542 CA GLN R 17 -26.024 -15.970 62.668 1.00 2.00 3CRO1645 ATOM 1543 C GLN R 17 -25.019 -14.956 62.213 1.00 5.63 3CRO1646 ATOM 1544 O GLN R 17 -24.392 -15.220 61.207 1.00 21.08 3CRO1647 ATOM 1545 CB GLN R 17 -27.308 -15.381 63.293 1.00 2.00 3CRO1648 ATOM 1546 CG GLN R 17 -28.280 -16.511 63.706 1.00 2.00 3CRO1649 ATOM 1547 CD GLN R 17 -29.558 -16.013 64.314 1.00 4.36 3CRO1650 ATOM 1548 OE1 GLN R 17 -29.690 -14.807 64.544 1.00 36.25 3CRO1651 ATOM 1549 NE2 GLN R 17 -30.502 -16.927 64.566 1.00 2.53 3CRO1652 ATOM 1550 N THR R 18 -24.730 -13.925 63.012 1.00 22.61 3CRO1653 ATOM 1551 CA THR R 18 -23.707 -12.944 62.653 1.00 2.35 3CRO1654 ATOM 1552 C THR R 18 -22.421 -13.512 62.051 1.00 2.00 3CRO1655 ATOM 1553 O THR R 18 -21.669 -12.818 61.371 1.00 11.93 3CRO1656 ATOM 1554 CB THR R 18 -23.316 -12.002 63.798 1.00 2.00 3CRO1657 ATOM 1555 OG1 THR R 18 -24.439 -11.503 64.501 1.00 2.00 3CRO1658 ATOM 1556 CG2 THR R 18 -22.498 -10.859 63.226 1.00 2.00 3CRO1659 ATOM 1557 N GLU R 19 -22.100 -14.763 62.258 1.00 2.00 3CRO1660 ATOM 1558 CA GLU R 19 -20.859 -15.139 61.618 1.00 2.00 3CRO1661 ATOM 1559 C GLU R 19 -21.010 -15.573 60.211 1.00 19.01 3CRO1662 ATOM 1560 O GLU R 19 -20.161 -15.316 59.357 1.00 29.17 3CRO1663 ATOM 1561 CB GLU R 19 -20.057 -16.152 62.345 1.00 2.00 3CRO1664 ATOM 1562 CG GLU R 19 -18.989 -15.389 63.081 1.00 15.28 3CRO1665 ATOM 1563 CD GLU R 19 -17.959 -16.325 63.535 1.00 20.04 3CRO1666 ATOM 1564 OE1 GLU R 19 -16.787 -16.231 63.208 1.00 26.12 3CRO1667 ATOM 1565 OE2 GLU R 19 -18.491 -17.278 64.260 1.00 16.01 3CRO1668 ATOM 1566 N LEU R 20 -22.101 -16.274 60.032 1.00 30.92 3CRO1669 ATOM 1567 CA LEU R 20 -22.519 -16.783 58.766 1.00 27.11 3CRO1670 ATOM 1568 C LEU R 20 -22.764 -15.576 57.914 1.00 17.05 3CRO1671 ATOM 1569 O LEU R 20 -21.967 -15.232 57.050 1.00 15.78 3CRO1672 ATOM 1570 CB LEU R 20 -23.869 -17.471 58.993 1.00 25.62 3CRO1673 ATOM 1571 CG LEU R 20 -24.443 -18.094 57.746 1.00 10.93 3CRO1674 ATOM 1572 CD1 LEU R 20 -23.324 -18.807 56.998 1.00 2.00 3CRO1675 ATOM 1573 CD2 LEU R 20 -25.524 -19.075 58.174 1.00 2.00 3CRO1676 ATOM 1574 N ALA R 21 -23.889 -14.942 58.252 1.00 15.06 3CRO1677 ATOM 1575 CA ALA R 21 -24.400 -13.733 57.651 1.00 10.34 3CRO1678 ATOM 1576 C ALA R 21 -23.296 -12.795 57.251 1.00 11.81 3CRO1679 ATOM 1577 O ALA R 21 -23.432 -12.049 56.301 1.00 25.25 3CRO1680 ATOM 1578 CB ALA R 21 -25.281 -13.005 58.650 1.00 11.71 3CRO1681 ATOM 1579 N THR R 22 -22.209 -12.798 57.995 1.00 12.56 3CRO1682 ATOM 1580 CA THR R 22 -21.151 -11.899 57.631 1.00 10.46 3CRO1683 ATOM 1581 C THR R 22 -20.323 -12.441 56.480 1.00 2.00 3CRO1684 ATOM 1582 O THR R 22 -19.709 -11.675 55.748 1.00 33.22 3CRO1685 ATOM 1583 CB THR R 22 -20.363 -11.305 58.828 1.00 26.39 3CRO1686 ATOM 1584 OG1 THR R 22 -21.189 -10.423 59.581 1.00 29.33 3CRO1687 ATOM 1585 CG2 THR R 22 -19.138 -10.548 58.335 1.00 18.62 3CRO1688 ATOM 1586 N LYS R 23 -20.330 -13.776 56.309 1.00 17.82 3CRO1689 ATOM 1587 CA LYS R 23 -19.617 -14.458 55.222 1.00 8.11 3CRO1690 ATOM 1588 C LYS R 23 -20.547 -14.657 54.039 1.00 26.22 3CRO1691 ATOM 1589 O LYS R 23 -20.175 -14.393 52.894 1.00 37.31 3CRO1692 ATOM 1590 CB LYS R 23 -18.946 -15.757 55.601 1.00 38.89 3CRO1693 ATOM 1591 CG LYS R 23 -18.487 -16.482 54.351 1.00 64.67 3CRO1694 ATOM 1592 CD LYS R 23 -17.426 -15.711 53.585 1.00 79.79 3CRO1695 ATOM 1593 CE LYS R 23 -16.043 -16.323 53.744 1.00 97.01 3CRO1696 ATOM 1594 NZ LYS R 23 -15.347 -15.889 54.965 1.00 85.01 3CRO1697 ATOM 1595 N ALA R 24 -21.805 -15.052 54.345 1.00 36.43 3CRO1698 ATOM 1596 CA ALA R 24 -22.809 -15.122 53.319 1.00 18.51 3CRO1699 ATOM 1597 C ALA R 24 -22.816 -13.639 52.990 1.00 35.65 3CRO1700 ATOM 1598 O ALA R 24 -22.970 -13.204 51.866 1.00 46.03 3CRO1701 ATOM 1599 CB ALA R 24 -24.163 -15.658 53.811 1.00 9.86 3CRO1702 ATOM 1600 N GLY R 25 -22.494 -12.844 54.012 1.00 49.79 3CRO1703 ATOM 1601 CA GLY R 25 -22.324 -11.427 53.841 1.00 40.58 3CRO1704 ATOM 1602 C GLY R 25 -23.612 -10.734 53.545 1.00 35.22 3CRO1705 ATOM 1603 O GLY R 25 -23.671 -9.931 52.630 1.00 31.35 3CRO1706 ATOM 1604 N VAL R 26 -24.615 -11.098 54.338 1.00 32.29 3CRO1707 ATOM 1605 CA VAL R 26 -25.954 -10.561 54.312 1.00 18.37 3CRO1708 ATOM 1606 C VAL R 26 -26.179 -10.032 55.724 1.00 26.82 3CRO1709 ATOM 1607 O VAL R 26 -25.194 -9.750 56.413 1.00 15.64 3CRO1710 ATOM 1608 CB VAL R 26 -27.009 -11.548 53.789 1.00 18.95 3CRO1711 ATOM 1609 CG1 VAL R 26 -26.493 -12.246 52.536 1.00 31.04 3CRO1712 ATOM 1610 CG2 VAL R 26 -27.359 -12.610 54.817 1.00 15.35 3CRO1713 ATOM 1611 N LYS R 27 -27.402 -9.864 56.192 1.00 15.40 3CRO1714 ATOM 1612 CA LYS R 27 -27.536 -9.343 57.542 1.00 15.64 3CRO1715 ATOM 1613 C LYS R 27 -27.892 -10.448 58.477 1.00 20.44 3CRO1716 ATOM 1614 O LYS R 27 -28.793 -11.187 58.113 1.00 25.18 3CRO1717 ATOM 1615 CB LYS R 27 -28.582 -8.240 57.688 1.00 22.51 3CRO1718 ATOM 1616 CG LYS R 27 -28.273 -6.932 56.965 1.00 37.99 3CRO1719 ATOM 1617 CD LYS R 27 -27.071 -6.158 57.503 1.00 51.72 3CRO1720 ATOM 1618 CE LYS R 27 -25.785 -6.979 57.560 1.00 64.30 3CRO1721 ATOM 1619 NZ LYS R 27 -24.547 -6.226 57.311 1.00 62.76 3CRO1722 ATOM 1620 N GLN R 28 -27.216 -10.511 59.650 1.00 16.10 3CRO1723 ATOM 1621 CA GLN R 28 -27.467 -11.499 60.689 1.00 16.44 3CRO1724 ATOM 1622 C GLN R 28 -28.939 -11.787 60.715 1.00 21.19 3CRO1725 ATOM 1623 O GLN R 28 -29.387 -12.929 60.803 1.00 25.25 3CRO1726 ATOM 1624 CB GLN R 28 -27.136 -10.938 62.081 1.00 17.18 3CRO1727 ATOM 1625 CG GLN R 28 -27.732 -11.835 63.184 1.00 2.00 3CRO1728 ATOM 1626 CD GLN R 28 -28.936 -11.239 63.872 1.00 8.92 3CRO1729 ATOM 1627 OE1 GLN R 28 -29.074 -10.007 63.938 1.00 9.50 3CRO1730 ATOM 1628 NE2 GLN R 28 -29.806 -12.113 64.398 1.00 4.81 3CRO1731 ATOM 1629 N GLN R 29 -29.655 -10.666 60.567 1.00 33.29 3CRO1732 ATOM 1630 CA GLN R 29 -31.097 -10.564 60.523 1.00 28.68 3CRO1733 ATOM 1631 C GLN R 29 -31.747 -11.312 59.359 1.00 19.77 3CRO1734 ATOM 1632 O GLN R 29 -32.774 -11.944 59.555 1.00 23.33 3CRO1735 ATOM 1633 CB GLN R 29 -31.568 -9.100 60.611 1.00 21.37 3CRO1736 ATOM 1634 CG GLN R 29 -31.546 -8.531 62.037 1.00 2.00 3CRO1737 ATOM 1635 CD GLN R 29 -30.435 -7.526 62.264 1.00 20.90 3CRO1738 ATOM 1636 OE1 GLN R 29 -29.693 -7.173 61.337 1.00 28.18 3CRO1739 ATOM 1637 NE2 GLN R 29 -30.306 -7.063 63.506 1.00 33.50 3CRO1740 ATOM 1638 N SER R 30 -31.174 -11.257 58.149 1.00 23.63 3CRO1741 ATOM 1639 CA SER R 30 -31.777 -11.974 57.029 1.00 14.53 3CRO1742 ATOM 1640 C SER R 30 -31.919 -13.447 57.360 1.00 18.21 3CRO1743 ATOM 1641 O SER R 30 -32.939 -14.067 57.053 1.00 24.05 3CRO1744 ATOM 1642 CB SER R 30 -31.032 -11.812 55.712 1.00 13.49 3CRO1745 ATOM 1643 OG SER R 30 -30.271 -10.628 55.702 1.00 20.83 3CRO1746 ATOM 1644 N ILE R 31 -30.851 -13.952 58.004 1.00 37.43 3CRO1747 ATOM 1645 CA ILE R 31 -30.657 -15.322 58.477 1.00 13.46 3CRO1748 ATOM 1646 C ILE R 31 -31.524 -15.661 59.674 1.00 2.00 3CRO1749 ATOM 1647 O ILE R 31 -31.963 -16.786 59.838 1.00 9.66 3CRO1750 ATOM 1648 CB ILE R 31 -29.201 -15.572 58.825 1.00 15.78 3CRO1751 ATOM 1649 CG1 ILE R 31 -28.422 -15.920 57.559 1.00 5.99 3CRO1752 ATOM 1650 CG2 ILE R 31 -29.130 -16.728 59.816 1.00 14.31 3CRO1753 ATOM 1651 CD1 ILE R 31 -27.233 -15.002 57.303 1.00 2.00 3CRO1754 ATOM 1652 N GLN R 32 -31.772 -14.677 60.523 1.00 8.95 3CRO1755 ATOM 1653 CA GLN R 32 -32.630 -14.938 61.633 1.00 3.95 3CRO1756 ATOM 1654 C GLN R 32 -33.974 -15.326 61.025 1.00 12.20 3CRO1757 ATOM 1655 O GLN R 32 -34.428 -16.446 61.191 1.00 28.08 3CRO1758 ATOM 1656 CB GLN R 32 -32.680 -13.727 62.598 1.00 13.75 3CRO1759 ATOM 1657 CG GLN R 32 -33.338 -14.022 63.955 1.00 2.00 3CRO1760 ATOM 1658 CD GLN R 32 -34.835 -14.180 63.826 1.00 8.50 3CRO1761 ATOM 1659 OE1 GLN R 32 -35.535 -13.268 63.379 1.00 19.75 3CRO1762 ATOM 1660 NE2 GLN R 32 -35.337 -15.342 64.203 1.00 24.63 3CRO1763 ATOM 1661 N LEU R 33 -34.553 -14.430 60.222 1.00 14.09 3CRO1764 ATOM 1662 CA LEU R 33 -35.817 -14.679 59.546 1.00 2.00 3CRO1765 ATOM 1663 C LEU R 33 -35.863 -16.024 58.833 1.00 6.46 3CRO1766 ATOM 1664 O LEU R 33 -36.908 -16.672 58.795 1.00 13.71 3CRO1767 ATOM 1665 CB LEU R 33 -36.120 -13.585 58.516 1.00 14.69 3CRO1768 ATOM 1666 CG LEU R 33 -36.643 -12.288 59.104 1.00 6.53 3CRO1769 ATOM 1667 CD1 LEU R 33 -36.596 -11.230 58.022 1.00 25.38 3CRO1770 ATOM 1668 CD2 LEU R 33 -38.082 -12.450 59.581 1.00 2.00 3CRO1771 ATOM 1669 N ILE R 34 -34.751 -16.461 58.235 1.00 9.04 3CRO1772 ATOM 1670 CA ILE R 34 -34.829 -17.747 57.563 1.00 13.25 3CRO1773 ATOM 1671 C ILE R 34 -35.006 -18.892 58.534 1.00 16.36 3CRO1774 ATOM 1672 O ILE R 34 -36.021 -19.572 58.494 1.00 35.30 3CRO1775 ATOM 1673 CB ILE R 34 -33.799 -18.062 56.487 1.00 11.40 3CRO1776 ATOM 1674 CG1 ILE R 34 -34.063 -17.244 55.237 1.00 6.74 3CRO1777 ATOM 1675 CG2 ILE R 34 -33.923 -19.537 56.122 1.00 17.34 3CRO1778 ATOM 1676 CD1 ILE R 34 -32.788 -17.014 54.435 1.00 6.00 3CRO1779 ATOM 1677 N GLU R 35 -34.018 -19.100 59.402 1.00 18.84 3CRO1780 ATOM 1678 CA GLU R 35 -34.088 -20.164 60.387 1.00 14.74 3CRO1781 ATOM 1679 C GLU R 35 -35.384 -20.037 61.168 1.00 10.36 3CRO1782 ATOM 1680 O GLU R 35 -35.985 -20.993 61.636 1.00 23.81 3CRO1783 ATOM 1681 CB GLU R 35 -32.923 -20.074 61.388 1.00 2.00 3CRO1784 ATOM 1682 CG GLU R 35 -31.519 -20.210 60.780 1.00 2.00 3CRO1785 ATOM 1683 CD GLU R 35 -30.443 -19.905 61.794 1.00 7.04 3CRO1786 ATOM 1684 OE1 GLU R 35 -29.243 -19.954 61.555 1.00 3.08 3CRO1787 ATOM 1685 OE2 GLU R 35 -30.940 -19.586 62.967 1.00 13.23 3CRO1788 ATOM 1686 N ALA R 36 -35.820 -18.817 61.316 1.00 7.88 3CRO1789 ATOM 1687 CA ALA R 36 -37.026 -18.552 62.063 1.00 11.64 3CRO1790 ATOM 1688 C ALA R 36 -38.246 -19.060 61.373 1.00 7.29 3CRO1791 ATOM 1689 O ALA R 36 -39.338 -18.992 61.931 1.00 6.84 3CRO1792 ATOM 1690 CB ALA R 36 -37.188 -17.055 62.193 1.00 27.51 3CRO1793 ATOM 1691 N GLY R 37 -38.009 -19.504 60.137 1.00 38.40 3CRO1794 ATOM 1692 CA GLY R 37 -39.018 -19.993 59.232 1.00 17.88 3CRO1795 ATOM 1693 C GLY R 37 -39.889 -18.834 58.768 1.00 23.97 3CRO1796 ATOM 1694 O GLY R 37 -41.093 -18.852 58.961 1.00 34.11 3CRO1797 ATOM 1695 N VAL R 38 -39.304 -17.789 58.190 1.00 28.11 3CRO1798 ATOM 1696 CA VAL R 38 -40.129 -16.672 57.728 1.00 30.95 3CRO1799 ATOM 1697 C VAL R 38 -39.719 -16.286 56.352 1.00 40.60 3CRO1800 ATOM 1698 O VAL R 38 -40.370 -15.535 55.634 1.00 47.27 3CRO1801 ATOM 1699 CB VAL R 38 -40.083 -15.418 58.576 1.00 25.96 3CRO1802 ATOM 1700 CG1 VAL R 38 -41.211 -14.498 58.127 1.00 24.50 3CRO1803 ATOM 1701 CG2 VAL R 38 -40.260 -15.771 60.035 1.00 41.83 3CRO1804 ATOM 1702 N THR R 39 -38.586 -16.783 56.004 1.00 26.44 3CRO1805 ATOM 1703 CA THR R 39 -38.144 -16.491 54.717 1.00 18.29 3CRO1806 ATOM 1704 C THR R 39 -38.092 -17.804 54.052 1.00 26.02 3CRO1807 ATOM 1705 O THR R 39 -37.281 -18.666 54.398 1.00 38.39 3CRO1808 ATOM 1706 CB THR R 39 -36.909 -15.616 54.724 1.00 25.06 3CRO1809 ATOM 1707 OG1 THR R 39 -37.403 -14.285 54.799 1.00 23.18 3CRO1810 ATOM 1708 CG2 THR R 39 -36.096 -15.856 53.459 1.00 13.45 3CRO1811 ATOM 1709 N LYS R 40 -39.087 -17.957 53.193 1.00 15.99 3CRO1812 ATOM 1710 CA LYS R 40 -39.303 -19.182 52.489 1.00 10.66 3CRO1813 ATOM 1711 C LYS R 40 -38.504 -19.345 51.248 1.00 2.00 3CRO1814 ATOM 1712 O LYS R 40 -38.470 -20.434 50.707 1.00 26.43 3CRO1815 ATOM 1713 CB LYS R 40 -40.769 -19.471 52.255 1.00 9.85 3CRO1816 ATOM 1714 CG LYS R 40 -41.345 -20.256 53.423 1.00 15.19 3CRO1817 ATOM 1715 CD LYS R 40 -42.859 -20.237 53.509 1.00 41.44 3CRO1818 ATOM 1716 CE LYS R 40 -43.435 -21.612 53.822 1.00 61.97 3CRO1819 ATOM 1717 NZ LYS R 40 -43.744 -22.408 52.622 1.00 58.43 3CRO1820 ATOM 1718 N ARG R 41 -37.854 -18.280 50.809 1.00 20.00 3CRO1821 ATOM 1719 CA ARG R 41 -37.108 -18.378 49.580 1.00 15.90 3CRO1822 ATOM 1720 C ARG R 41 -36.044 -17.286 49.390 1.00 31.55 3CRO1823 ATOM 1721 O ARG R 41 -36.170 -16.476 48.474 1.00 39.79 3CRO1824 ATOM 1722 CB ARG R 41 -38.146 -18.269 48.471 1.00 6.70 3CRO1825 ATOM 1723 CG ARG R 41 -38.167 -19.416 47.467 1.00 36.83 3CRO1826 ATOM 1724 CD ARG R 41 -39.510 -19.545 46.740 1.00 36.27 3CRO1827 ATOM 1725 NE ARG R 41 -39.913 -20.934 46.519 1.00 32.89 3CRO1828 ATOM 1726 CZ ARG R 41 -41.169 -21.370 46.550 1.00 22.63 3CRO1829 ATOM 1727 NH1 ARG R 41 -42.196 -20.558 46.767 1.00 13.60 3CRO1830 ATOM 1728 NH2 ARG R 41 -41.399 -22.665 46.337 1.00 23.51 3CRO1831 ATOM 1729 N PRO R 42 -35.011 -17.281 50.246 1.00 28.02 3CRO1832 ATOM 1730 CA PRO R 42 -33.884 -16.353 50.210 1.00 22.89 3CRO1833 ATOM 1731 C PRO R 42 -33.485 -15.944 48.816 1.00 20.60 3CRO1834 ATOM 1732 O PRO R 42 -33.759 -16.667 47.869 1.00 54.80 3CRO1835 ATOM 1733 CB PRO R 42 -32.694 -17.149 50.756 1.00 16.46 3CRO1836 ATOM 1734 CG PRO R 42 -33.241 -18.445 51.335 1.00 26.69 3CRO1837 ATOM 1735 CD PRO R 42 -34.753 -18.396 51.185 1.00 29.09 3CRO1838 ATOM 1736 N ARG R 43 -32.830 -14.789 48.721 1.00 11.04 3CRO1839 ATOM 1737 CA ARG R 43 -32.327 -14.229 47.486 1.00 2.00 3CRO1840 ATOM 1738 C ARG R 43 -30.824 -14.444 47.493 1.00 2.00 3CRO1841 ATOM 1739 O ARG R 43 -30.192 -14.602 46.437 1.00 9.66 3CRO1842 ATOM 1740 CB ARG R 43 -32.792 -12.773 47.331 1.00 3.80 3CRO1843 ATOM 1741 CG ARG R 43 -32.106 -11.933 46.258 1.00 18.23 3CRO1844 ATOM 1742 CD ARG R 43 -32.857 -10.626 45.994 1.00 27.95 3CRO1845 ATOM 1743 NE ARG R 43 -34.270 -10.674 46.377 1.00 25.37 3CRO1846 ATOM 1744 CZ ARG R 43 -34.872 -9.697 47.063 1.00 28.40 3CRO1847 ATOM 1745 NH1 ARG R 43 -34.207 -8.612 47.448 1.00 28.33 3CRO1848 ATOM 1746 NH2 ARG R 43 -36.163 -9.801 47.385 1.00 4.99 3CRO1849 ATOM 1747 N PHE R 44 -30.274 -14.516 48.736 1.00 28.50 3CRO1850 ATOM 1748 CA PHE R 44 -28.848 -14.780 49.002 1.00 18.15 3CRO1851 ATOM 1749 C PHE R 44 -28.433 -16.220 49.198 1.00 22.34 3CRO1852 ATOM 1750 O PHE R 44 -27.282 -16.528 49.514 1.00 17.34 3CRO1853 ATOM 1751 CB PHE R 44 -27.933 -13.702 49.596 1.00 24.94 3CRO1854 ATOM 1752 CG PHE R 44 -28.391 -12.372 49.112 1.00 6.81 3CRO1855 ATOM 1753 CD1 PHE R 44 -29.619 -11.891 49.561 1.00 4.75 3CRO1856 ATOM 1754 CD2 PHE R 44 -27.662 -11.636 48.188 1.00 2.00 3CRO1857 ATOM 1755 CE1 PHE R 44 -30.113 -10.672 49.112 1.00 22.27 3CRO1858 ATOM 1756 CE2 PHE R 44 -28.144 -10.414 47.720 1.00 2.00 3CRO1859 ATOM 1757 CZ PHE R 44 -29.368 -9.943 48.184 1.00 7.92 3CRO1860 ATOM 1758 N LEU R 45 -29.405 -17.085 48.949 1.00 14.40 3CRO1861 ATOM 1759 CA LEU R 45 -29.266 -18.519 49.013 1.00 11.60 3CRO1862 ATOM 1760 C LEU R 45 -28.036 -19.085 48.322 1.00 6.55 3CRO1863 ATOM 1761 O LEU R 45 -27.515 -20.087 48.766 1.00 29.26 3CRO1864 ATOM 1762 CB LEU R 45 -30.484 -19.187 48.404 1.00 18.10 3CRO1865 ATOM 1763 CG LEU R 45 -30.463 -20.677 48.607 1.00 7.34 3CRO1866 ATOM 1764 CD1 LEU R 45 -31.274 -20.970 49.850 1.00 2.00 3CRO1867 ATOM 1765 CD2 LEU R 45 -31.122 -21.332 47.406 1.00 33.56 3CRO1868 ATOM 1766 N PHE R 46 -27.558 -18.538 47.215 1.00 14.40 3CRO1869 ATOM 1767 CA PHE R 46 -26.370 -19.189 46.679 1.00 15.43 3CRO1870 ATOM 1768 C PHE R 46 -25.227 -18.730 47.518 1.00 26.93 3CRO1871 ATOM 1769 O PHE R 46 -24.200 -19.357 47.579 1.00 25.80 3CRO1872 ATOM 1770 CB PHE R 46 -25.990 -18.817 45.236 1.00 30.93 3CRO1873 ATOM 1771 CG PHE R 46 -26.918 -19.362 44.201 1.00 33.12 3CRO1874 ATOM 1772 CD1 PHE R 46 -28.158 -18.762 44.003 1.00 35.05 3CRO1875 ATOM 1773 CD2 PHE R 46 -26.565 -20.458 43.414 1.00 31.21 3CRO1876 ATOM 1774 CE1 PHE R 46 -29.042 -19.248 43.041 1.00 42.14 3CRO1877 ATOM 1775 CE2 PHE R 46 -27.436 -20.954 42.446 1.00 30.25 3CRO1878 ATOM 1776 CZ PHE R 46 -28.679 -20.347 42.267 1.00 23.02 3CRO1879 ATOM 1777 N GLU R 47 -25.445 -17.579 48.114 1.00 21.53 3CRO1880 ATOM 1778 CA GLU R 47 -24.495 -16.914 48.934 1.00 2.00 3CRO1881 ATOM 1779 C GLU R 47 -24.508 -17.493 50.364 1.00 22.31 3CRO1882 ATOM 1780 O GLU R 47 -23.440 -17.850 50.867 1.00 31.88 3CRO1883 ATOM 1781 CB GLU R 47 -24.743 -15.401 48.770 1.00 4.26 3CRO1884 ATOM 1782 CG GLU R 47 -24.364 -14.881 47.354 1.00 7.42 3CRO1885 ATOM 1783 CD GLU R 47 -25.476 -14.264 46.524 1.00 28.95 3CRO1886 ATOM 1784 OE1 GLU R 47 -26.601 -14.714 46.480 1.00 31.26 3CRO1887 ATOM 1785 OE2 GLU R 47 -25.086 -13.231 45.806 1.00 20.65 3CRO1888 ATOM 1786 N ILE R 48 -25.704 -17.620 50.999 1.00 6.15 3CRO1889 ATOM 1787 CA ILE R 48 -25.825 -18.222 52.315 1.00 2.00 3CRO1890 ATOM 1788 C ILE R 48 -25.146 -19.569 52.151 1.00 11.52 3CRO1891 ATOM 1789 O ILE R 48 -23.952 -19.700 52.381 1.00 21.39 3CRO1892 ATOM 1790 CB ILE R 48 -27.286 -18.409 52.707 1.00 2.53 3CRO1893 ATOM 1791 CG1 ILE R 48 -28.027 -17.079 52.715 1.00 2.00 3CRO1894 ATOM 1792 CG2 ILE R 48 -27.388 -19.071 54.075 1.00 9.83 3CRO1895 ATOM 1793 CD1 ILE R 48 -27.077 -15.911 52.880 1.00 2.34 3CRO1896 ATOM 1794 N ALA R 49 -25.895 -20.523 51.635 1.00 10.67 3CRO1897 ATOM 1795 CA ALA R 49 -25.454 -21.866 51.281 1.00 12.50 3CRO1898 ATOM 1796 C ALA R 49 -24.022 -21.986 50.819 1.00 23.06 3CRO1899 ATOM 1797 O ALA R 49 -23.454 -23.072 50.765 1.00 37.96 3CRO1900 ATOM 1798 CB ALA R 49 -26.151 -22.170 49.984 1.00 11.02 3CRO1901 ATOM 1799 N MET R 50 -23.451 -20.897 50.374 1.00 34.66 3CRO1902 ATOM 1800 CA MET R 50 -22.099 -21.009 49.891 1.00 36.73 3CRO1903 ATOM 1801 C MET R 50 -21.075 -20.677 50.942 1.00 26.55 3CRO1904 ATOM 1802 O MET R 50 -19.878 -20.886 50.768 1.00 25.70 3CRO1905 ATOM 1803 CB MET R 50 -21.876 -20.371 48.524 1.00 45.58 3CRO1906 ATOM 1804 CG MET R 50 -20.631 -19.547 48.368 1.00 68.86 3CRO1907 ATOM 1805 SD MET R 50 -19.986 -19.796 46.707 1.00 91.68 3CRO1908 ATOM 1806 CE MET R 50 -18.272 -20.187 47.124 1.00 94.47 3CRO1909 ATOM 1807 N ALA R 51 -21.589 -20.164 52.045 1.00 27.98 3CRO1910 ATOM 1808 CA ALA R 51 -20.791 -19.855 53.198 1.00 17.72 3CRO1911 ATOM 1809 C ALA R 51 -20.767 -21.164 53.966 1.00 21.57 3CRO1912 ATOM 1810 O ALA R 51 -19.717 -21.696 54.312 1.00 21.60 3CRO1913 ATOM 1811 CB ALA R 51 -21.466 -18.758 54.005 1.00 2.12 3CRO1914 ATOM 1812 N LEU R 52 -21.984 -21.692 54.176 1.00 29.70 3CRO1915 ATOM 1813 CA LEU R 52 -22.188 -22.964 54.834 1.00 15.16 3CRO1916 ATOM 1814 C LEU R 52 -21.454 -24.006 54.020 1.00 10.02 3CRO1917 ATOM 1815 O LEU R 52 -21.084 -25.053 54.526 1.00 36.73 3CRO1918 ATOM 1816 CB LEU R 52 -23.676 -23.339 54.997 1.00 5.26 3CRO1919 ATOM 1817 CG LEU R 52 -24.408 -22.442 55.982 1.00 11.51 3CRO1920 ATOM 1818 CD1 LEU R 52 -25.745 -23.059 56.372 1.00 2.00 3CRO1921 ATOM 1819 CD2 LEU R 52 -23.542 -22.243 57.218 1.00 6.23 3CRO1922 ATOM 1820 N ASN R 53 -21.243 -23.694 52.743 1.00 28.69 3CRO1923 ATOM 1821 CA ASN R 53 -20.486 -24.566 51.862 1.00 40.62 3CRO1924 ATOM 1822 C ASN R 53 -21.164 -25.857 51.429 1.00 48.57 3CRO1925 ATOM 1823 O ASN R 53 -20.689 -26.943 51.764 1.00 34.80 3CRO1926 ATOM 1824 CB ASN R 53 -19.153 -24.894 52.547 1.00 47.23 3CRO1927 ATOM 1825 CG ASN R 53 -17.965 -24.994 51.624 1.00 85.43 3CRO1928 ATOM 1826 OD1 ASN R 53 -16.866 -24.518 51.957 1.00 92.97 3CRO1929 ATOM 1827 ND2 ASN R 53 -18.168 -25.650 50.486 1.00 98.95 3CRO1930 ATOM 1828 N CYS R 54 -22.236 -25.727 50.649 1.00 61.24 3CRO1931 ATOM 1829 CA CYS R 54 -22.964 -26.871 50.147 1.00 53.39 3CRO1932 ATOM 1830 C CYS R 54 -23.657 -26.592 48.851 1.00 41.23 3CRO1933 ATOM 1831 O CYS R 54 -23.222 -25.836 47.972 1.00 36.95 3CRO1934 ATOM 1832 CB CYS R 54 -24.078 -27.291 51.104 1.00 43.43 3CRO1935 ATOM 1833 SG CYS R 54 -24.652 -25.868 52.039 1.00 35.95 3CRO1936 ATOM 1834 N ASP R 55 -24.793 -27.244 48.783 1.00 27.43 3CRO1937 ATOM 1835 CA ASP R 55 -25.595 -27.118 47.628 1.00 25.64 3CRO1938 ATOM 1836 C ASP R 55 -26.966 -26.533 47.719 1.00 27.51 3CRO1939 ATOM 1837 O ASP R 55 -27.853 -27.081 48.346 1.00 40.03 3CRO1940 ATOM 1838 CB ASP R 55 -25.169 -27.842 46.355 1.00 39.37 3CRO1941 ATOM 1839 CG ASP R 55 -26.308 -28.496 45.638 1.00 50.58 3CRO1942 ATOM 1840 OD1 ASP R 55 -27.373 -28.786 46.159 1.00 44.78 3CRO1943 ATOM 1841 OD2 ASP R 55 -26.014 -28.742 44.390 1.00 55.95 3CRO1944 ATOM 1842 N PRO R 56 -27.067 -25.411 47.042 1.00 7.52 3CRO1945 ATOM 1843 CA PRO R 56 -28.228 -24.587 46.884 1.00 2.00 3CRO1946 ATOM 1844 C PRO R 56 -29.472 -25.418 46.712 1.00 8.26 3CRO1947 ATOM 1845 O PRO R 56 -30.468 -25.188 47.412 1.00 14.59 3CRO1948 ATOM 1846 CB PRO R 56 -27.918 -23.744 45.652 1.00 21.24 3CRO1949 ATOM 1847 CG PRO R 56 -26.400 -23.797 45.460 1.00 13.36 3CRO1950 ATOM 1848 CD PRO R 56 -25.864 -24.856 46.403 1.00 2.00 3CRO1951 ATOM 1849 N VAL R 57 -29.406 -26.390 45.790 1.00 27.16 3CRO1952 ATOM 1850 CA VAL R 57 -30.552 -27.257 45.620 1.00 30.54 3CRO1953 ATOM 1851 C VAL R 57 -30.696 -27.916 46.959 1.00 30.48 3CRO1954 ATOM 1852 O VAL R 57 -31.720 -27.798 47.629 1.00 42.28 3CRO1955 ATOM 1853 CB VAL R 57 -30.451 -28.359 44.548 1.00 11.20 3CRO1956 ATOM 1854 CG1 VAL R 57 -31.822 -28.609 43.933 1.00 2.83 3CRO1957 ATOM 1855 CG2 VAL R 57 -29.450 -28.045 43.450 1.00 13.15 3CRO1958 ATOM 1856 N TRP R 58 -29.607 -28.569 47.358 1.00 26.12 3CRO1959 ATOM 1857 CA TRP R 58 -29.594 -29.247 48.632 1.00 49.35 3CRO1960 ATOM 1858 C TRP R 58 -30.034 -28.362 49.788 1.00 52.10 3CRO1961 ATOM 1859 O TRP R 58 -30.738 -28.772 50.696 1.00 64.05 3CRO1962 ATOM 1860 CB TRP R 58 -28.285 -29.946 49.007 1.00 47.25 3CRO1963 ATOM 1861 CG TRP R 58 -28.501 -30.423 50.396 1.00 64.69 3CRO1964 ATOM 1862 CD1 TRP R 58 -29.191 -31.532 50.754 1.00 68.89 3CRO1965 ATOM 1863 CD2 TRP R 58 -28.160 -29.741 51.602 1.00 74.13 3CRO1966 ATOM 1864 NE1 TRP R 58 -29.266 -31.617 52.115 1.00 73.77 3CRO1967 ATOM 1865 CE2 TRP R 58 -28.647 -30.522 52.664 1.00 77.42 3CRO1968 ATOM 1866 CE3 TRP R 58 -27.499 -28.548 51.868 1.00 66.14 3CRO1969 ATOM 1867 CZ2 TRP R 58 -28.453 -30.147 53.990 1.00 65.97 3CRO1970 ATOM 1868 CZ3 TRP R 58 -27.307 -28.181 53.175 1.00 66.14 3CRO1971 ATOM 1869 CH2 TRP R 58 -27.782 -28.970 54.222 1.00 54.18 3CRO1972 ATOM 1870 N LEU R 59 -29.556 -27.150 49.798 1.00 32.19 3CRO1973 ATOM 1871 CA LEU R 59 -29.902 -26.242 50.837 1.00 11.97 3CRO1974 ATOM 1872 C LEU R 59 -31.379 -25.886 50.701 1.00 15.46 3CRO1975 ATOM 1873 O LEU R 59 -32.148 -26.056 51.636 1.00 17.20 3CRO1976 ATOM 1874 CB LEU R 59 -28.968 -25.028 50.755 1.00 5.52 3CRO1977 ATOM 1875 CG LEU R 59 -28.746 -24.333 52.082 1.00 11.28 3CRO1978 ATOM 1876 CD1 LEU R 59 -28.362 -22.888 51.817 1.00 5.14 3CRO1979 ATOM 1877 CD2 LEU R 59 -30.036 -24.362 52.881 1.00 2.00 3CRO1980 ATOM 1878 N GLN R 60 -31.781 -25.422 49.516 1.00 19.21 3CRO1981 ATOM 1879 CA GLN R 60 -33.172 -25.043 49.240 1.00 14.80 3CRO1982 ATOM 1880 C GLN R 60 -34.125 -26.172 49.583 1.00 29.45 3CRO1983 ATOM 1881 O GLN R 60 -35.009 -26.035 50.428 1.00 28.17 3CRO1984 ATOM 1882 CB GLN R 60 -33.339 -24.637 47.749 1.00 27.71 3CRO1985 ATOM 1883 CG GLN R 60 -34.492 -23.664 47.355 1.00 18.67 3CRO1986 ATOM 1884 CD GLN R 60 -35.580 -23.387 48.382 1.00 28.75 3CRO1987 ATOM 1885 OE1 GLN R 60 -36.515 -24.187 48.588 1.00 34.23 3CRO1988 ATOM 1886 NE2 GLN R 60 -35.502 -22.200 48.977 1.00 11.91 3CRO1989 ATOM 1887 N TYR R 61 -33.918 -27.287 48.883 1.00 50.18 3CRO1990 ATOM 1888 CA TYR R 61 -34.679 -28.512 49.019 1.00 52.17 3CRO1991 ATOM 1889 C TYR R 61 -33.694 -29.612 49.387 1.00 54.89 3CRO1992 ATOM 1890 O TYR R 61 -32.837 -29.401 50.219 1.00 64.09 3CRO1993 ATOM 1891 CB TYR R 61 -35.412 -28.859 47.706 1.00 53.94 3CRO1994 ATOM 1892 CG TYR R 61 -35.833 -27.669 46.856 1.00 45.29 3CRO1995 ATOM 1893 CD1 TYR R 61 -34.960 -27.084 45.939 1.00 38.81 3CRO1996 ATOM 1894 CD2 TYR R 61 -37.127 -27.154 46.948 1.00 30.12 3CRO1997 ATOM 1895 CE1 TYR R 61 -35.355 -26.006 45.146 1.00 32.80 3CRO1998 ATOM 1896 CE2 TYR R 61 -37.542 -26.079 46.166 1.00 32.52 3CRO1999 ATOM 1897 CZ TYR R 61 -36.649 -25.501 45.262 1.00 40.86 3CRO2000 ATOM 1898 OH TYR R 61 -37.050 -24.436 44.488 1.00 41.96 3CRO2001 ATOM 1899 N GLY R 62 -33.786 -30.772 48.762 1.00 52.65 3CRO2002 ATOM 1900 CA GLY R 62 -32.859 -31.855 49.043 1.00 46.23 3CRO2003 ATOM 1901 C GLY R 62 -32.913 -32.857 47.898 1.00 48.78 3CRO2004 ATOM 1902 O GLY R 62 -32.180 -32.765 46.907 1.00 38.84 3CRO2005 HETATM 1955 O HOH 1 -26.069 -22.429 17.059 1.00 53.88 3CRO2006 HETATM 1956 O HOH 2 -29.807 -24.105 20.748 1.00 60.93 3CRO2007 HETATM 1957 O HOH 3 -28.599 -27.647 20.798 1.00 62.53 3CRO2008 HETATM 1958 O HOH 4 -28.775 -25.178 16.892 1.00 34.17 3CRO2009 HETATM 1959 O HOH 5 -49.320 -20.707 24.531 1.00 26.13 3CRO2010 HETATM 1960 O HOH 6 -51.591 -13.694 33.776 1.00 31.10 3CRO2011 HETATM 1961 O HOH 7 -33.115 -10.425 34.216 1.00 2.44 3CRO2012 HETATM 1962 O HOH 8 -25.941 -12.089 40.850 1.00 30.15 3CRO2013 HETATM 1963 O HOH 9 -34.523 -27.429 64.322 1.00 30.08 3CRO2014 HETATM 1964 O HOH 10 -17.622 -28.182 62.851 1.00 52.78 3CRO2015 HETATM 1965 O HOH 11 -17.450 -19.020 66.342 1.00 57.80 3CRO2016 HETATM 1966 O HOH 12 -38.245 -12.616 63.261 1.00 45.35 3CRO2017 HETATM 1967 O HOH 13 -43.696 -19.863 49.949 1.00 39.45 3CRO2018 HETATM 1968 O HOH 14 -42.519 -26.728 50.638 1.00 2.09 3CRO2019 HETATM 1969 O HOH 15 -38.676 -10.054 47.196 1.00 9.06 3CRO2020 HETATM 1970 O HOH 16 -21.119 -15.230 43.952 1.00 68.99 3CRO2021 HETATM 1971 O HOH 17 -25.999 -27.796 41.843 1.00 56.38 3CRO2022 HETATM 1972 O HOH 18 -22.979 -24.940 42.923 1.00 25.75 3CRO2023 HETATM 1973 O HOH 19 -34.318 -1.404 53.147 1.00 12.22 3CRO2024 HETATM 1974 O HOH 20 -40.464 2.709 46.680 1.00 20.64 3CRO2025 HETATM 1975 O HOH 21 -51.410 -6.922 42.011 1.00 39.86 3CRO2026 HETATM 1976 O HOH 22 -61.960 -1.974 27.278 1.00 42.33 3CRO2027 HETATM 1977 O HOH 23 -27.737 -5.752 64.976 1.00 58.67 3CRO2028 HETATM 1978 O HOH 24 -31.670 0.433 75.235 1.00 49.33 3CRO2029 HETATM 1979 O HOH 25 -46.528 -16.295 26.080 1.00 10.18 3CRO2030 MASTER 101 0 0 10 0 0 0 6 1881 2 0 16 3CRO2031 END 3CRO2032 rasmol-2.7.6.0/data/4hir.ent.gz000077500000000000000000014160311336403434200161020ustar00rootroot00000000000000‹ȘÍ64hir.ent¬\Ûv«6~‚¼ƒ.z‘dÅT'N—ØV{ÛàNêÿý䟑 XJ“6YÝËŽƒ?Ïhæ›#nmª£éüºêízªÆ¦kYÓÖ;;û‡Í(wGsØ<×uã/ñÏÔá;_Ú#¾¯\MËÏ×±jGöÑŒ5;ݦs֛˩:˜#ÛߨÛéúÄÿü­sóÇÓü1P/€.jÏý/J²¡9£¬Pµ­©NMûƆ±¿Æko†§€Ø`ú0t×þ`ð¥“1‡š=ZA;öÇÙ›CÓ 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!¾±l®H ÎñI¹"%‡ãº™å¥—ã×ÑvqôÖÌò瘫æüàÅÑë¸0Ìøõc´]½Ž ÃÌéëËæâèSn‚Õä“Õ€ñ«€W¤ PÇׯÄíâè‰â‘¥Éó7ŽÑ‹£?`ŽãóøsüoÄò¶ð8Fm˜óÇèÅÑë¸l˜%–o,›+RJ¬*Ÿ¬¥Þ_¼"E`€Ú¾~%nGÀ\©©ôo£GÀh;æR™õ#L7àqŒÚ0û7ŽÑ‹£×qa˜joøUÀ+RjÖÞÄÇ'Wˆ¯/›‹£ÿxEŠÀµ|ãŽ}qô ˜¿N¶¶‹£?›|­(²Û7ú‹£ÿxqô©Ö\åOAW¤¯Æÿ×€W¤È‡žßýWÀÅÑ3`ûÆÝ¦Ü‘r|(¾[[U}°n¿Q¿|l.ÿø¯ßÿ¿ÿõ?öÿ´†¢°þQøtýŸÇí åóŸ‹¶3Õ Pëèÿ/þÀñÿ«’ËôîÀrasmol-2.7.6.0/data/4ins.CIF000077500000000000000000004001641336403434200153040ustar00rootroot00000000000000 ################################################### # # # Converted from PDB format to CIF format by # # pdb2cif version 2.3.6 15 Jun 98 # # by # # P.E. Bourne, H.J. Bernstein and F.C. Bernstein # # # # *** See the remarks at the end of this *** # # *** file for information on conversion *** # # *** of this entry and on the program *** # # *** pdb2cif *** # ################################################### data_4INS _entry.id 4INS ################## # # # STRUCT # # # ################## loop_ _struct.entry_id _struct.title 4INS ; Compound:: Insulin Source:: Pig (Sus scrofa) ; #################### # # # AUDIT_AUTHOR # # # #################### loop_ _audit_author.name 'Dodson, G.G.' 'Dodson, E.J.' 'Hodgkin, D.C.' 'Isaacs, N.W.' 'Vijayan, M.' loop_ _citation.id _citation.coordinate_linkage _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.journal_issue _citation.page_first _citation.year _citation.journal_id_ASTM _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_title _citation.book_publisher _citation.book_id_ISBN _citation.details 1 no ; The Structure Of 2zn Pig Insulin Crystals At 1.5 Angstroms Resolution ; UK ; PHILOS.TRANS.R.SOC.LONDON, SER.B ; 319 ? 369 1988 'PTRBAE ' '0080-4622 ' 441 ? ? ? ? 2 no ; A Comparative Assessment Of The Zinc-protein Coordination In 2Zn-insulin As Determined By X-ray Absorption Fine Structure (EXAFS) And X-ray Crystallography ; UK 'PROC.R.SOC.LONDON,SER.B ' 219 ? 21 1983 'PRLBA4 ' '0080-4649 ' 338 ? ? ? ? 3 no ; Structural Relationships In The Two-zinc Insulin Hexamer ; CN 'CAN.J.BIOCHEM. ' 57 ? 469 1979 'CJBIAE ' '0008-4018 ' 415 ? ? ? ? 4 no ; Experience With Fast Fourier Least Squares In The Refinement Of The Crystal Structure Of Rhombohedral 2-Zinc Insulin At 1.5 Angstroms Resolution ; DK 'ACTA CRYSTALLOGR.,SECT.A ' 34 ? 782 1978 'ACACBN ' '0567-7394 ' 108 ? ? ? ? 5 no ; Rhombohedral Insulin Crystal Transformation ; UK 'J.MOL.BIOL. ' 126 ? 871 1978 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 6 no ; A Method For Fitting Satisfactory Models To Sets Of Atomic Positions In Protein Structure Refinements ; DK 'ACTA CRYSTALLOGR.,SECT.A ' 32 ? 311 1976 'ACACBN ' '0567-7394 ' 108 ? ? ? ? 7 no ; Varieties Of Insulin ; UK 'J.ENDOCRINOL. ' 63 ? 1 1974 'JOENAK ' '0022-0795 ' 907 ? ? ? ? 8 no ; The Structure Of Insulin ; DK 'DAN.TIDSSKR.FARM. ' 46 ? 1 1972 'DTFAAN ' '0011-6513 ' 168 ? ? ? ? 9 no ; Insulin. The Structure In The Crystal And Its Reflection In Chemistry And Biology ; US 'ADV.PROTEIN CHEM. ' 26 ? 279 1972 'APCHA2 ' '0065-3233 ' 433 ? ? ? ? 10 no ; The Crystal Structure Of Rhombohedral 2 Zinc Insulin ; US ; COLD SPRING HARBOR SYMP. QUANT.BIOL. ; 36 ? 233 1972 'CSHSAZ ' '0091-7451 ' 421 ? ? ? ? 11 no ; Atomic Positions In Rhombohedral 2-Zinc Insulin Crystals ; UK 'NATURE ' 231 ? 506 1971 'NATUAS ' '0028-0836 ' 006 ? ? ? ? 12 no ; X-Ray Analysis And The Structure Of Insulin ; US 'RECENT PROG.HORM.RES. ' 27 ? 1 1971 'RPHRA6 ' '0079-9963 ' 908 ? ? ? ? 13 no ; X-ray Diffraction Data On Some Crystalline Varieties Of Insulin ; UK 'J.MOL.BIOL. ' 54 ? 605 1970 'JMOBAK ' '0022-2836 ' 070 ? ? ? ? 14 no ; Structure Of Rhombohedral 2 Zinc Insulin Crystals ; UK 'NATURE ' 224 ? 491 1969 'NATUAS ' '0028-0836 ' 006 ? ? ? ? 15 no ? ? ? 5 ? 187 1972 ? ? 435 ; ATLAS OF PROTEIN SEQUENCE AND STRUCTURE (DATA SECTION) ; ; NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER SPRING,MD. ; '0-912466-02-2 ' ? loop_ _citation_editor.citation_id _citation_editor.name 15 'Dayhoff, M.O.' loop_ _citation_author.citation_id _citation_author.name 1 'Baker, E.N.' 1 'Blundell, T.L.' 1 'Cutfield, J.F.' 1 'Cutfield, S.M.' 1 'Dodson, E.J.' 1 'Dodson, G.G.' 1 'Crowfoot Hodgkin, D.M.' 1 'Hubbard, R.E.' 1 'Isaacs, N.W.' 1 'Reynolds, C.D.' 1 'Sakabe, K.' 1 'Sakabe, N.' 1 'Vijayan, N.M.' 2 'Bordas, J.' 2 'Dodson, G.G.' 2 'Grewe, H.' 2 'Koch, M.H.J.' 2 'Krebs, B.' 2 'Randall, J.' 3 'Dodson, E.J.' 3 'Dodson, G.G.' 3 'Hodgkin, D.C.' 3 'Reynolds, C.D.' 4 'Isaacs, N.W.' 4 'Agarwal, R.C.' 5 'Bentley, G.' 5 'Dodson, G.' 5 'Lewitova, A.' 6 'Dodson, E.J.' 6 'Isaacs, N.W.' 6 'Rollett, J.S.' 7 'Hodgkin, D.C.' 8 'Hodgkin, D.C.' 9 'Blundell, T.' 9 'Dodson, G.' 9 'Hodgkin, D.' 9 'Mercola, D.' 10 'Blundell, T.L.' 10 'Cutfield, J.F.' 10 'Dodson, E.J.' 10 'Dodson, G.G.' 10 'Hodgkin, D.C.' 10 'Mercola, D.A.' 11 'Blundell, T.L.' 11 'Cutfield, J.F.' 11 'Cutfield, S.M.' 11 'Dodson, E.J.' 11 'Dodson, G.G.' 11 'Hodgkin, D.C.' 11 'Mercola, D.A.' 11 'Vijayan, M.' 12 'Blundell, T.L.' 12 'Dodson, G.G.' 12 'Dodson, E.' 12 'Hodgkin, D.C.' 12 'Vijayan, M.' 13 'Baker, E.N.' 13 'Dodson, G.' 14 'Adams, M.J.' 14 'Blundell, T.L.' 14 'Dodson, E.J.' 14 'Dodson, G.G.' 14 'Vijayan, M.' 14 'Baker, E.N.' 14 'Harding, M.M.' 14 'Hodgkin, D.C.' 14 'Rimmer, B.' 14 'Sheat, S.' _reflns.entry_id 4INS _reflns.d_resolution_high 1.5 loop_ _database_PDB_remark.id _database_PDB_remark.text 3 ; REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.153. THE RMS DEVIATION FROM IDEALITY OF THE BOND LENGTHS IS 0.005 ANGSTROMS. THE RMS DEVIATION FROM IDEALITY OF THE BOND ANGLES IS 5.9 DEGREES. ; 4 ; SOLVENT MOLECULES ARE INCLUDED IN THE REFINEMENT CALCULATIONS. A COMPLETE SET OF SOLVENT COORDINATES IS INCLUDED IN THIS ENTRY. ; 5 ; THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT OF INSULIN CONSISTS OF TWO INSULIN MOLECULES EACH CONSISTING OF TWO CHAINS. THIS ENTRY PRESENTS COORDINATES FOR MOLECULES I (CHAIN INDICATORS *A* AND *B*) AND II (CHAIN INDICATORS *C* AND *D*). THE QUASI-TWO-FOLD AXIS THAT TRANSFORMS MOLECULE I INTO MOLECULE II IS GIVEN IN THE *MTRIX* RECORDS BELOW. APPLYING THE THREE-FOLD CRYSTALLOGRAPHIC AXIS YIELDS A HEXAMER AROUND THE AXIS. THERE ARE TWO ZINC IONS SITUATED ON THIS THREE-FOLD AXIS. COORDINATES FOR THE ZINC IONS AND SOME WATER MOLECULES ARE INCLUDED BELOW WITH A BLANK CHAIN INDICATOR. ; 6 ; SITES *D1* AND *D2* ARE THE DIMER-FORMING RESIDUES IN MOLECULES I AND II RESPECTIVELY. SITES *H1* AND *H2* ARE THE HEXAMER-FORMING RESIDUES IN MOLECULES I AND II RESPECTIVELY. SITES *SI1* AND *SI2* ARE THE SURFACE-INVARIANT RESIDUES IN MOLECULES I AND II, RESPECTIVELY, THAT ARE NOT INVOLVED IN DIMERIZATION. RESIDUE GLU A 4 IS INVARIANT AS A CARBOXYLIC ACID. RESIDUES HIS B 5 AND ARG B22 ARE INVARIANT IN INSULINS OF HIGH POTENCY ONLY. ; 7 ; THERE ARE TWO COORDINATION SITES IN THE HEXAMER. SITE *ZN1* COMPRISES RESIDUE HIS B 10 AND WATER HOH 4201 AND THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE *ZN2* COMPRISES RESIDUE HIS D 10 AND WATER HOH 4513 AND THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE *ZN1* IS OCTAHEDRALLY COORDINATED AROUND ZN1 AND SITE *ZN2* IS OCTAHEDRALLY COORDINATED AROUND ZN2. THE TWO SITES ARE VERY SIMILAR. BECAUSE THE COORDINATES OF THE SYMMETRY-RELATED ATOMS ARE NOT INCLUDED IN THIS ENTRY THE COMPLETE CONNECTIVITY OF ATOMS ZN1 AND ZN2 CANNOT BE SPECIFIED. PARTIAL CONNECTIVITY IS GIVEN BY CONECT 247 245 246 832 CONECT 661 659 660 833 CONECT 832 247 851 ... ... ... ... CONECT 833 661 895 ... ... ... ... CONECT 851 832 CONECT 895 833 . . . ; 8 ; SOME RESIDUES ARE APPARENTLY DISORDERED BUT DIFFICULT TO DESCRIBE IN TERMS OF ATOMIC POSITIONS. ALA B 30 IS ONE OF THESE RESIDUES. ; 9 ; CORRECTION. CORRECT DEPOSITION DATE ON HEADER RECORD. 15-JUL-93. ; 10 ; CORRECTION. MOVE RESIDUE NUMBERS FOR HOH ATOMS TO THE CORRECT COLUMNS. 31-JUL-94. ; _cell.entry_id 4INS _cell.length_a 82.500 _cell.length_b 82.500 _cell.length_c 34.000 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.volume 258726.0 _cell.details ? _cell.Z_PDB 18 _symmetry.entry_id 4INS _symmetry.space_group_name_H-M 'R 3 ' #################### # # # AUDIT # # # #################### _audit.revision_id 4INSB _audit.creation_date 1989-07-10 _audit.update_record ; 1993-07-15 PDB revision 4INSA 1994-07-31 PDB revision 4INSB 1998-06-24 Converted to mmCIF format by pdb2cif.pl 2.3.6 ; ########################## # # # ENTITY_POLY_SEQ # # # ########################## loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 GLY 1 2 ILE 1 3 VAL 1 4 GLU 1 5 GLN 1 6 CYS 1 7 CYS 1 8 THR 1 9 SER 1 10 ILE 1 11 CYS 1 12 SER 1 13 LEU 1 14 TYR 1 15 GLN 1 16 LEU 1 17 GLU 1 18 ASN 1 19 TYR 1 20 CYS 1 21 ASN 2 22 PHE 2 23 VAL 2 24 ASN 2 25 GLN 2 26 HIS 2 27 LEU 2 28 CYS 2 29 GLY 2 30 SER 2 31 HIS 2 32 LEU 2 33 VAL 2 34 GLU 2 35 ALA 2 36 LEU 2 37 TYR 2 38 LEU 2 39 VAL 2 40 CYS 2 41 GLY 2 42 GLU 2 43 ARG 2 44 GLY 2 45 PHE 2 46 PHE 2 47 TYR 2 48 THR 2 49 PRO 2 50 LYS 2 51 ALA loop_ _entity.id _entity.type _entity.details 1 polymer ; Protein chain: A, C ; 2 polymer ; Protein chain: B, D ; 5 non-polymer 'het group ZN' 6 water 'HOH' loop_ _struct_asym.entity_id _struct_asym.id 1 A 2 B 1 C 2 D 5 ZN 6 HOH #################### # # # CHEM_COMP # # # #################### loop_ _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.formula _chem_comp.name ZN no ; 2(ZN1 ++) ; ; ZINC ION ON 3-FOLD CRYSTAL AXIS ; HOH no ; 350(H2 O1) ; ; ; ALA yes 'C3 H7 N1 O2' "Alanine" ARG yes 'C6 H14 N4 O2' "Arginine" ASN yes 'C4 H8 N2 O3' "Asparagine" CYS yes 'C3 H7 N1 O2 S1' "Cysteine" GLN yes 'C5 H10 N2 O3' "Glutamine" GLU yes 'C5 H9 N1 O4' "Glutamic acid" GLY yes 'C2 H5 N1 O2' "Glycine" HIS yes 'C6 H9 N3 O2' "Histidine" ILE yes 'C6 H13 N1 O2' "Isoleucine" LEU yes 'C6 H13 N1 O2' "Leucine" LYS yes 'C6 H14 N2 O2' "Lysine" PHE yes 'C9 H11 N1 O2' "Phenylalanine" PRO yes 'C5 H9 N1 O2' "Proline" SER yes 'C3 H7 N1 O3' "Serine" THR yes 'C4 H9 N1 O3' "Threonine" TYR yes 'C9 H11 N1 O3' "Tyrosine" VAL yes 'C5 H11 N1 O2' "Valine" ###################### # # # ATOM_SITES # # # ###################### loop_ _database_pdb_matrix.entry_id _database_pdb_matrix.origx[1][1] _database_pdb_matrix.origx[1][2] _database_pdb_matrix.origx[1][3] _database_pdb_matrix.origx_vector[1] _database_pdb_matrix.origx[2][1] _database_pdb_matrix.origx[2][2] _database_pdb_matrix.origx[2][3] _database_pdb_matrix.origx_vector[2] _database_pdb_matrix.origx[3][1] _database_pdb_matrix.origx[3][2] _database_pdb_matrix.origx[3][3] _database_pdb_matrix.origx_vector[3] 4INS 1.000000 0.000000 0.000000 0.00000 0.000000 1.000000 0.000000 0.00000 0.000000 0.000000 1.000000 0.00000 loop_ _atom_sites.entry_id _atom_sites.cartn_transform_axes _atom_sites.fract_transf_matrix[1][1] _atom_sites.fract_transf_matrix[1][2] _atom_sites.fract_transf_matrix[1][3] _atom_sites.fract_transf_vector[1] _atom_sites.fract_transf_matrix[2][1] _atom_sites.fract_transf_matrix[2][2] _atom_sites.fract_transf_matrix[2][3] _atom_sites.fract_transf_vector[2] _atom_sites.fract_transf_matrix[3][1] _atom_sites.fract_transf_matrix[3][2] _atom_sites.fract_transf_matrix[3][3] _atom_sites.fract_transf_vector[3] 4INS 'See _atom_sites.fract_transf_matrix[i][j]' 0.012121 0.006998 0.000000 0.00000 0.000000 0.013996 0.000000 0.00000 0.000000 0.000000 0.029412 0.00000 ############################## # # # STRUCT_NCS_OPER # # # ############################## ##### WARNING ################ # DOMAIN INFORMATION NEEDED # ############################## loop_ _struct_ncs_oper.id _struct_ncs_oper.code _struct_ncs_oper.matrix[1][1] _struct_ncs_oper.matrix[1][2] _struct_ncs_oper.matrix[1][3] _struct_ncs_oper.vector[1] _struct_ncs_oper.matrix[2][1] _struct_ncs_oper.matrix[2][2] _struct_ncs_oper.matrix[2][3] _struct_ncs_oper.vector[2] _struct_ncs_oper.matrix[3][1] _struct_ncs_oper.matrix[3][2] _struct_ncs_oper.matrix[3][3] _struct_ncs_oper.vector[3] 1 given -0.878620 -0.476960 0.023050 0.00000 -0.477430 0.878370 -0.022860 0.00000 -0.009350 -0.031090 -0.999470 0.00000 #################### # # # ATOM_SITES_ALT # # # #################### loop_ _atom_sites_alt.id _atom_sites_alt.details A ? B ? ###################### # # # ATOM_SITES_FOOTNOTE# # # ###################### loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; THE QUASI-TWO-FOLD SYMMETRY BREAKS DOWN MOST SERIOUSLY AT RESIDUES GLY A 1 TO GLN A 5 AND GLY C 1 TO GLN C 5 HIS B 5 AND HIS D 5 PHE B 25 AND PHE D 25 ; 2 ; THE FOLLOWING RESIDUES ARE DISORDERED - GLN B 4, VAL B 12, GLU B 21, ARG B 22, ARG D 22, LYS D 29. ; 3 ; SEE REMARK 8. ; #################### # # # ATOM_SITE # # # #################### loop_ _atom_site.label_seq_id _atom_site.group_PDB _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.auth_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.label_entity_id _atom_site.id 1 ATOM N N GLY A 1 . -8.863 16.944 14.289 1.00 21.88 1 1 1 1 ATOM C CA GLY A 1 . -9.929 17.026 13.244 1.00 22.85 1 1 2 1 ATOM C C GLY A 1 . -10.051 15.625 12.618 1.00 43.92 1 1 3 1 ATOM O O GLY A 1 . -9.782 14.728 13.407 1.00 25.22 1 1 4 2 ATOM N N ILE A 2 . -10.333 15.531 11.332 1.00 26.28 1 1 5 2 ATOM C CA ILE A 2 . -10.488 14.266 10.600 1.00 20.84 1 1 6 2 ATOM C C ILE A 2 . -9.367 13.302 10.658 1.00 11.81 1 1 7 2 ATOM O O ILE A 2 . -9.580 12.092 10.969 1.00 20.31 1 1 8 2 ATOM C CB ILE A 2 . -10.883 14.493 9.095 1.00 40.00 1 1 9 2 ATOM C CG1 ILE A 2 . -11.579 13.146 8.697 1.00 36.74 1 1 10 2 ATOM C CG2 ILE A 2 . -9.741 14.794 8.140 1.00 23.02 1 1 11 2 ATOM C CD1 ILE A 2 . -12.813 13.031 9.640 1.00 26.69 1 1 12 3 ATOM N N VAL A 3 . -8.133 13.759 10.483 1.00 16.57 1 1 13 3 ATOM C CA VAL A 3 . -6.966 12.901 10.576 1.00 15.75 1 1 14 3 ATOM C C VAL A 3 . -6.892 12.161 11.922 1.00 22.09 1 1 15 3 ATOM O O VAL A 3 . -6.547 10.990 12.037 1.00 24.52 1 1 16 3 ATOM C CB VAL A 3 . -5.697 13.708 10.225 1.00 21.34 1 1 17 3 ATOM C CG1 VAL A 3 . -4.382 12.960 10.448 1.00 32.48 1 1 18 3 ATOM C CG2 VAL A 3 . -5.842 14.209 8.777 1.00 26.35 1 1 19 4 ATOM N N GLU A 4 . -7.043 13.019 12.935 1.00 16.58 1 1 20 4 ATOM C CA GLU A 4 . -6.889 12.474 14.295 1.00 15.32 1 1 21 4 ATOM C C GLU A 4 . -8.004 11.558 14.610 1.00 16.88 1 1 22 4 ATOM O O GLU A 4 . -7.888 10.474 15.128 1.00 23.30 1 1 23 4 ATOM C CB GLU A 4 . -6.809 13.691 15.266 1.00 17.11 1 1 24 4 ATOM C CG GLU A 4 . -5.615 14.565 14.951 1.00 21.45 1 1 25 4 ATOM C CD GLU A 4 . -5.704 15.457 13.735 1.00 21.59 1 1 26 4 ATOM O OE1 GLU A 4 . -6.757 15.959 13.377 1.00 23.43 1 1 27 4 ATOM O OE2 GLU A 4 . -4.568 15.569 13.179 1.00 25.36 1 1 28 5 ATOM N N GLN A 5 . -9.199 12.048 14.356 1.00 15.69 1 1 29 5 ATOM C CA GLN A 5 . -10.407 11.299 14.630 1.00 12.38 1 1 30 5 ATOM C C GLN A 5 . -10.431 9.940 13.980 1.00 19.86 1 1 31 5 ATOM O O GLN A 5 . -10.815 8.931 14.542 1.00 16.83 1 1 32 5 ATOM C CB GLN A 5 . -11.594 12.130 14.152 1.00 21.13 1 1 33 5 ATOM C CG GLN A 5 . -12.860 11.374 14.561 1.00 22.06 1 1 34 5 ATOM C CD GLN A 5 . -13.946 11.901 13.634 1.00 42.02 1 1 35 5 ATOM O OE1 GLN A 5 . -13.908 13.027 13.169 1.00 55.10 1 1 36 5 ATOM N NE2 GLN A 5 . -14.943 11.030 13.351 1.00 27.27 1 1 37 6 ATOM N N CYS A 6 . -10.033 9.815 12.695 1.00 13.19 . 1 38 6 ATOM C CA CYS A 6 . -10.050 8.518 12.065 1.00 12.63 . 1 39 6 ATOM C C CYS A 6 . -9.105 7.520 12.667 1.00 9.95 . 1 40 6 ATOM O O CYS A 6 . -9.395 6.288 12.666 1.00 14.22 . 1 41 6 ATOM C CB CYS A 6 . -9.660 8.673 10.559 1.00 12.54 . 1 42 6 ATOM S SG CYS A 6 . -10.925 9.459 9.579 1.00 13.00 . 1 43 7 ATOM N N CYS A 7 . -8.018 7.992 13.171 1.00 10.84 . 1 44 7 ATOM C CA CYS A 7 . -6.964 7.186 13.808 1.00 17.02 . 1 45 7 ATOM C C CYS A 7 . -7.236 6.948 15.358 1.00 13.71 . 1 46 7 ATOM O O CYS A 7 . -7.061 5.782 15.768 1.00 19.28 . 1 47 7 ATOM C CB CYS A 7 . -5.578 7.826 13.656 1.00 20.24 . 1 48 7 ATOM S SG CYS A 7 . -4.181 6.819 14.134 1.00 13.80 . 1 49 8 ATOM N N THR A 8 . -7.655 7.937 16.058 1.00 12.57 . 1 50 8 ATOM C CA THR A 8 . -7.862 7.732 17.520 1.00 19.99 . 1 51 8 ATOM C C THR A 8 . -9.143 6.997 17.870 1.00 26.34 . 1 52 8 ATOM O O THR A 8 . -9.189 6.157 18.795 1.00 25.43 . 1 53 8 ATOM C CB THR A 8 . -7.728 9.055 18.386 1.00 20.77 . 1 54 8 ATOM O OG1 THR A 8 . -8.889 9.918 18.117 1.00 26.76 . 1 55 8 ATOM C CG2 THR A 8 . -6.334 9.700 18.196 1.00 26.50 . 1 56 9 ATOM N N SER A 9 . -10.170 7.350 17.058 1.00 20.01 . 1 57 9 ATOM C CA SER A 9 . -11.509 6.803 17.121 1.00 16.88 . 1 58 9 ATOM C C SER A 9 . -11.796 5.981 15.856 1.00 12.70 . 1 59 9 ATOM O O SER A 9 . -11.139 5.010 15.473 1.00 17.60 . 1 60 9 ATOM C CB SER A 9 . -12.331 8.067 17.439 1.00 19.52 . 1 61 9 ATOM O OG SER A 9 . -13.674 7.774 17.650 1.00 32.34 . 1 62 10 ATOM N N ILE A 10 . -12.883 6.382 15.159 1.00 15.34 . 1 63 10 ATOM C CA ILE A 10 . -13.350 5.723 13.932 1.00 20.23 . 1 64 10 ATOM C C ILE A 10 . -13.969 6.902 13.106 1.00 17.50 . 1 65 10 ATOM O O ILE A 10 . -14.355 7.922 13.623 1.00 16.60 . 1 66 10 ATOM C CB ILE A 10 . -14.366 4.524 14.047 1.00 19.39 . 1 67 10 ATOM C CG1 ILE A 10 . -15.702 4.874 14.742 1.00 22.05 . 1 68 10 ATOM C CG2 ILE A 10 . -13.711 3.300 14.723 1.00 23.30 . 1 69 10 ATOM C CD1 ILE A 10 . -16.702 3.722 15.005 1.00 42.11 . 1 70 11 ATOM N N CYS A 11 . -14.080 6.685 11.767 1.00 12.14 . 1 71 11 ATOM C CA CYS A 11 . -14.665 7.679 10.880 1.00 11.24 . 1 72 11 ATOM C C CYS A 11 . -15.301 6.881 9.766 1.00 12.17 . 1 73 11 ATOM O O CYS A 11 . -14.962 5.692 9.528 1.00 21.14 . 1 74 11 ATOM C CB CYS A 11 . -13.695 8.702 10.417 1.00 13.03 . 1 75 11 ATOM S SG CYS A 11 . -12.375 8.019 9.385 1.00 13.60 . 1 76 12 ATOM N N SER A 12 . -16.233 7.557 9.095 1.00 11.37 . 1 77 12 ATOM C CA SER A 12 . -16.999 6.978 8.005 1.00 9.91 . 1 78 12 ATOM C C SER A 12 . -16.563 7.644 6.726 1.00 7.40 . 1 79 12 ATOM O O SER A 12 . -15.967 8.753 6.711 1.00 9.67 . 1 80 12 ATOM C CB SER A 12 . -18.516 7.183 8.084 1.00 16.64 . 1 81 12 ATOM O OG SER A 12 . -18.869 8.543 7.881 1.00 17.14 . 1 82 13 ATOM N N LEU A 13 . -16.852 6.914 5.612 1.00 11.35 . 1 83 13 ATOM C CA LEU A 13 . -16.530 7.444 4.259 1.00 11.35 . 1 84 13 ATOM C C LEU A 13 . -17.317 8.715 4.030 1.00 12.55 . 1 85 13 ATOM O O LEU A 13 . -16.835 9.521 3.226 1.00 11.78 . 1 86 13 ATOM C CB LEU A 13 . -16.774 6.348 3.232 1.00 11.66 . 1 87 13 ATOM C CG LEU A 13 . -15.940 5.046 3.316 1.00 18.12 . 1 88 13 ATOM C CD1 LEU A 13 . -16.050 4.197 2.018 1.00 18.76 . 1 89 13 ATOM C CD2 LEU A 13 . -14.471 5.320 3.537 1.00 17.26 . 1 90 14 ATOM N N TYR A 14 . -18.491 8.790 4.629 1.00 10.84 . 1 91 14 ATOM C CA TYR A 14 . -19.282 10.035 4.368 1.00 10.75 . 1 92 14 ATOM C C TYR A 14 . -18.639 11.228 4.963 1.00 12.81 . 1 93 14 ATOM O O TYR A 14 . -18.706 12.298 4.341 1.00 15.11 . 1 94 14 ATOM C CB TYR A 14 . -20.746 9.900 4.799 1.00 12.90 . 1 95 14 ATOM C CG TYR A 14 . -21.463 8.764 4.079 1.00 18.23 . 1 96 14 ATOM C CD1 TYR A 14 . -22.110 9.123 2.891 1.00 18.95 . 1 97 14 ATOM C CD2 TYR A 14 . -21.461 7.440 4.475 1.00 15.42 . 1 98 14 ATOM C CE1 TYR A 14 . -22.767 8.167 2.086 1.00 18.15 . 1 99 14 ATOM C CE2 TYR A 14 . -22.118 6.436 3.676 1.00 14.31 . 1 100 14 ATOM C CZ TYR A 14 . -22.738 6.856 2.556 1.00 15.47 . 1 101 14 ATOM O OH TYR A 14 . -23.436 5.926 1.716 1.00 24.86 . 1 102 15 ATOM N N GLN A 15 . -17.945 11.100 6.091 1.00 9.63 . 1 103 15 ATOM C CA GLN A 15 . -17.178 12.138 6.774 1.00 9.40 . 1 104 15 ATOM C C GLN A 15 . -16.012 12.543 5.900 1.00 10.52 . 1 105 15 ATOM O O GLN A 15 . -15.611 13.717 5.722 1.00 14.25 . 1 106 15 ATOM C CB GLN A 15 . -16.774 11.841 8.205 1.00 13.89 . 1 107 15 ATOM C CG GLN A 15 . -17.894 11.668 9.206 1.00 17.53 . 1 108 15 ATOM C CD GLN A 15 . -17.524 11.056 10.515 1.00 28.21 . 1 109 15 ATOM O OE1 GLN A 15 . -16.865 10.027 10.598 1.00 20.14 . 1 110 15 ATOM N NE2 GLN A 15 . -17.994 11.650 11.624 1.00 30.25 . 1 111 16 ATOM N N LEU A 16 . -15.352 11.525 5.325 1.00 12.99 . 1 112 16 ATOM C CA LEU A 16 . -14.185 11.826 4.470 1.00 11.19 . 1 113 16 ATOM C C LEU A 16 . -14.605 12.634 3.249 1.00 15.54 . 1 114 16 ATOM O O LEU A 16 . -13.767 13.398 2.745 1.00 16.01 . 1 115 16 ATOM C CB LEU A 16 . -13.588 10.521 4.060 1.00 12.67 . 1 116 16 ATOM C CG LEU A 16 . -12.954 9.717 5.182 1.00 13.07 . 1 117 16 ATOM C CD1 LEU A 16 . -12.115 8.571 4.602 1.00 16.61 . 1 118 16 ATOM C CD2 LEU A 16 . -12.041 10.559 6.028 1.00 16.50 . 1 119 17 ATOM N N GLU A 17 . -15.779 12.420 2.759 1.00 17.50 . 1 120 17 ATOM C CA GLU A 17 . -16.223 13.179 1.589 1.00 17.72 . 1 121 17 ATOM C C GLU A 17 . -16.171 14.693 1.811 1.00 19.21 . 1 122 17 ATOM O O GLU A 17 . -16.118 15.466 0.803 1.00 18.48 . 1 123 17 ATOM C CB GLU A 17 . -17.645 12.862 1.215 1.00 17.38 . 1 124 17 ATOM C CG GLU A 17 . -17.885 11.629 0.360 1.00 27.97 . 1 125 17 ATOM C CD GLU A 17 . -19.225 11.667 -0.391 1.00 26.70 . 1 126 17 ATOM O OE1 GLU A 17 . -20.201 11.466 0.276 1.00 29.93 . 1 127 17 ATOM O OE2 GLU A 17 . -19.127 11.873 -1.643 1.00 34.66 . 1 128 18 ATOM N N ASN A 18 . -16.094 15.074 3.104 1.00 15.10 . 1 129 18 ATOM C CA ASN A 18 . -16.029 16.534 3.332 1.00 18.85 . 1 130 18 ATOM C C ASN A 18 . -14.703 17.131 2.954 1.00 18.46 . 1 131 18 ATOM O O ASN A 18 . -14.545 18.377 2.834 1.00 19.68 . 1 132 18 ATOM C CB ASN A 18 . -16.489 16.934 4.738 1.00 20.66 . 1 133 18 ATOM C CG ASN A 18 . -17.868 16.338 5.142 1.00 29.79 . 1 134 18 ATOM O OD1 ASN A 18 . -18.813 16.053 4.382 1.00 34.48 . 1 135 18 ATOM N ND2 ASN A 18 . -17.991 16.168 6.452 1.00 36.00 . 1 136 19 ATOM N N TYR A 19 . -13.697 16.327 2.738 1.00 15.68 . 1 137 19 ATOM C CA TYR A 19 . -12.358 16.724 2.380 1.00 14.19 . 1 138 19 ATOM C C TYR A 19 . -12.154 16.695 0.899 1.00 13.20 . 1 139 19 ATOM O O TYR A 19 . -11.010 17.038 0.480 1.00 16.12 . 1 140 19 ATOM C CB TYR A 19 . -11.364 15.840 3.178 1.00 14.35 . 1 141 19 ATOM C CG TYR A 19 . -11.586 16.223 4.634 1.00 21.24 . 1 142 19 ATOM C CD1 TYR A 19 . -10.853 17.300 5.129 1.00 26.61 . 1 143 19 ATOM C CD2 TYR A 19 . -12.562 15.703 5.445 1.00 19.21 . 1 144 19 ATOM C CE1 TYR A 19 . -11.084 17.801 6.393 1.00 27.80 . 1 145 19 ATOM C CE2 TYR A 19 . -12.833 16.207 6.714 1.00 23.98 . 1 146 19 ATOM C CZ TYR A 19 . -12.081 17.267 7.187 1.00 34.08 . 1 147 19 ATOM O OH TYR A 19 . -12.227 17.849 8.400 1.00 37.96 . 1 148 20 ATOM N N CYS A 20 . -13.057 16.313 0.077 1.00 13.05 . 1 149 20 ATOM C CA CYS A 20 . -12.838 16.309 -1.389 1.00 18.69 . 1 150 20 ATOM C C CYS A 20 . -12.984 17.799 -1.802 1.00 19.09 . 1 151 20 ATOM O O CYS A 20 . -13.588 18.579 -1.084 1.00 19.31 . 1 152 20 ATOM C CB CYS A 20 . -13.850 15.490 -2.157 1.00 15.99 . 1 153 20 ATOM S SG CYS A 20 . -13.923 13.761 -1.584 1.00 12.90 . 1 154 21 ATOM N N ASN A 21 . -12.380 18.063 -2.909 1.00 17.63 . 1 155 21 ATOM C CA ASN A 21 . -12.404 19.399 -3.608 1.00 25.23 . 1 156 21 ATOM C C ASN A 21 . -13.642 19.696 -4.447 1.00 34.82 . 1 157 21 ATOM O O ASN A 21 . -14.146 18.703 -4.956 1.00 31.24 . 1 158 21 ATOM C CB ASN A 21 . -11.228 19.392 -4.521 1.00 19.06 . 1 159 21 ATOM C CG ASN A 21 . -10.020 20.283 -4.456 1.00 40.71 . 1 160 21 ATOM O OD1 ASN A 21 . -10.067 21.380 -5.083 1.00 68.22 . 1 161 21 ATOM N ND2 ASN A 21 . -9.004 19.667 -3.808 1.00 39.69 . 1 162 21 ATOM O OXT ASN A 21 . -13.881 20.890 -4.604 1.00 41.83 . 1 163 #21 # TER . . ASN A 21 . . . . . . . 1 164 22 ATOM N N PHE B 1 . -21.768 1.132 3.577 1.00 25.87 . 2 165 22 ATOM C CA PHE B 1 . -20.374 1.368 4.053 1.00 24.30 . 2 166 22 ATOM C C PHE B 1 . -20.341 1.145 5.585 1.00 39.74 . 2 167 22 ATOM O O PHE B 1 . -21.423 1.141 6.173 1.00 38.10 . 2 168 22 ATOM C CB PHE B 1 . -19.806 2.718 3.624 1.00 22.51 . 2 169 22 ATOM C CG PHE B 1 . -19.924 2.916 2.131 1.00 16.52 . 2 170 22 ATOM C CD1 PHE B 1 . -20.067 4.204 1.618 1.00 35.58 . 2 171 22 ATOM C CD2 PHE B 1 . -19.709 1.873 1.262 1.00 20.86 . 2 172 22 ATOM C CE1 PHE B 1 . -20.093 4.444 0.243 1.00 52.66 . 2 173 22 ATOM C CE2 PHE B 1 . -19.824 2.067 -0.123 1.00 51.46 . 2 174 22 ATOM C CZ PHE B 1 . -20.011 3.332 -0.631 1.00 42.63 . 2 175 23 ATOM N N VAL B 2 . -19.104 0.899 6.027 1.00 21.12 . 2 176 23 ATOM C CA VAL B 2 . -18.754 0.598 7.406 1.00 36.74 . 2 177 23 ATOM C C VAL B 2 . -17.780 1.656 7.965 1.00 23.52 . 2 178 23 ATOM O O VAL B 2 . -17.104 2.328 7.197 1.00 19.56 . 2 179 23 ATOM C CB VAL B 2 . -18.048 -0.765 7.638 1.00 30.58 . 2 180 23 ATOM C CG1 VAL B 2 . -18.993 -1.953 7.609 1.00 25.73 . 2 181 23 ATOM C CG2 VAL B 2 . -16.776 -0.916 6.799 1.00 22.31 . 2 182 24 ATOM N N ASN B 3 . -17.741 1.753 9.278 1.00 13.38 . 2 183 24 ATOM C CA ASN B 3 . -16.872 2.691 9.950 1.00 13.94 . 2 184 24 ATOM C C ASN B 3 . -15.457 2.100 9.881 1.00 15.03 . 2 185 24 ATOM O O ASN B 3 . -15.312 0.857 9.926 1.00 24.85 . 2 186 24 ATOM C CB ASN B 3 . -17.272 3.010 11.382 1.00 25.01 . 2 187 24 ATOM C CG ASN B 3 . -18.513 3.844 11.511 1.00 49.04 . 2 188 24 ATOM O OD1 ASN B 3 . -18.658 4.774 10.724 1.00 34.50 . 2 189 24 ATOM N ND2 ASN B 3 . -19.333 3.415 12.473 1.00 35.00 . 2 190 25 ATOM N N GLN B 4 . -14.509 3.031 9.767 1.00 12.52 2 2 191 25 ATOM C CA GLN B 4 . -13.137 2.542 9.571 1.00 22.69 2 2 192 25 ATOM C C GLN B 4 . -12.213 3.224 10.580 1.00 13.29 2 2 193 25 ATOM O O GLN B 4 . -12.347 4.333 11.118 1.00 20.53 2 2 194 25 ATOM C CB GLN B 4 . -12.666 2.760 8.116 1.00 39.18 2 2 195 25 ATOM C CG GLN B 4 A -13.007 1.731 7.035 0.60 11.45 2 2 196 25 ATOM C CG GLN B 4 B -12.978 1.763 6.996 0.40 37.30 2 2 197 25 ATOM C CD GLN B 4 A -12.270 0.520 6.830 0.60 12.42 2 2 198 25 ATOM C CD GLN B 4 B -14.070 2.781 6.746 0.40 32.97 2 2 199 25 ATOM O OE1 GLN B 4 A -12.812 -0.612 6.494 0.60 17.67 2 2 200 25 ATOM O OE1 GLN B 4 B -14.059 3.957 7.112 0.40 40.00 2 2 201 25 ATOM N NE2 GLN B 4 A -10.898 0.624 6.949 0.60 28.94 2 2 202 25 ATOM N NE2 GLN B 4 B -15.108 2.179 6.165 0.40 35.67 2 2 203 26 ATOM N N HIS B 5 . -11.158 2.442 10.837 1.00 13.02 1 2 204 26 ATOM C CA HIS B 5 . -10.083 3.000 11.779 1.00 17.05 1 2 205 26 ATOM C C HIS B 5 . -8.855 3.149 10.899 1.00 10.95 1 2 206 26 ATOM O O HIS B 5 . -8.284 2.166 10.380 1.00 17.14 1 2 207 26 ATOM C CB HIS B 5 . -9.982 1.956 12.877 1.00 22.24 1 2 208 26 ATOM C CG HIS B 5 . -8.934 2.400 13.860 1.00 25.74 1 2 209 26 ATOM N ND1 HIS B 5 . -8.072 1.535 14.436 1.00 35.32 1 2 210 26 ATOM C CD2 HIS B 5 . -8.637 3.596 14.329 1.00 28.02 1 2 211 26 ATOM C CE1 HIS B 5 . -7.275 2.240 15.211 1.00 28.73 1 2 212 26 ATOM N NE2 HIS B 5 . -7.571 3.509 15.150 1.00 30.21 1 2 213 27 ATOM N N LEU B 6 . -8.529 4.400 10.604 1.00 11.30 . 2 214 27 ATOM C CA LEU B 6 . -7.468 4.709 9.611 1.00 11.13 . 2 215 27 ATOM C C LEU B 6 . -6.399 5.604 10.158 1.00 11.03 . 2 216 27 ATOM O O LEU B 6 . -6.695 6.779 10.484 1.00 13.66 . 2 217 27 ATOM C CB LEU B 6 . -8.231 5.398 8.411 1.00 14.13 . 2 218 27 ATOM C CG LEU B 6 . -9.251 4.634 7.563 1.00 13.39 . 2 219 27 ATOM C CD1 LEU B 6 . -10.017 5.598 6.671 1.00 14.70 . 2 220 27 ATOM C CD2 LEU B 6 . -8.620 3.517 6.767 1.00 18.25 . 2 221 28 ATOM N N CYS B 7 . -5.180 5.069 10.115 1.00 10.06 . 2 222 28 ATOM C CA CYS B 7 . -4.058 5.835 10.569 1.00 10.70 . 2 223 28 ATOM C C CYS B 7 . -3.033 5.982 9.484 1.00 13.26 . 2 224 28 ATOM O O CYS B 7 . -2.955 5.198 8.573 1.00 19.10 . 2 225 28 ATOM C CB CYS B 7 . -3.434 5.105 11.762 1.00 15.88 . 2 226 28 ATOM S SG CYS B 7 . -4.523 5.099 13.246 1.00 16.40 . 2 227 29 ATOM N N GLY B 8 . -2.181 6.993 9.540 1.00 12.37 . 2 228 29 ATOM C CA GLY B 8 . -1.070 7.261 8.632 1.00 12.72 . 2 229 29 ATOM C C GLY B 8 . -1.465 7.317 7.204 1.00 13.24 . 2 230 29 ATOM O O GLY B 8 . -2.470 7.884 6.744 1.00 11.92 . 2 231 30 ATOM N N SER B 9 . -0.609 6.582 6.429 1.00 11.74 . 2 232 30 ATOM C CA SER B 9 . -0.863 6.544 4.980 1.00 15.89 . 2 233 30 ATOM C C SER B 9 . -2.183 5.870 4.578 1.00 9.73 . 2 234 30 ATOM O O SER B 9 . -2.649 6.111 3.528 1.00 10.43 . 2 235 30 ATOM C CB SER B 9 . 0.309 5.921 4.206 1.00 17.74 . 2 236 30 ATOM O OG SER B 9 . 0.534 4.626 4.735 1.00 17.37 . 2 237 31 ATOM N N HIS B 10 . -2.721 5.100 5.451 1.00 10.19 . 2 238 31 ATOM C CA HIS B 10 . -3.940 4.379 5.188 1.00 7.66 . 2 239 31 ATOM C C HIS B 10 . -5.081 5.431 5.075 1.00 10.17 . 2 240 31 ATOM O O HIS B 10 . -6.021 5.163 4.291 1.00 10.92 . 2 241 31 ATOM C CB HIS B 10 . -4.234 3.316 6.228 1.00 9.55 . 2 242 31 ATOM C CG HIS B 10 . -3.192 2.269 6.364 1.00 9.55 . 2 243 31 ATOM N ND1 HIS B 10 . -3.043 1.310 5.423 1.00 15.86 . 2 244 31 ATOM C CD2 HIS B 10 . -2.289 1.991 7.311 1.00 8.47 . 2 245 31 ATOM C CE1 HIS B 10 . -2.078 0.573 5.774 1.00 10.65 . 2 246 31 ATOM N NE2 HIS B 10 . -1.589 0.939 6.878 1.00 9.41 . 2 247 32 ATOM N N LEU B 11 . -5.016 6.497 5.810 1.00 8.93 . 2 248 32 ATOM C CA LEU B 11 . -6.071 7.518 5.617 1.00 9.64 . 2 249 32 ATOM C C LEU B 11 . -5.967 8.182 4.279 1.00 7.89 . 2 250 32 ATOM O O LEU B 11 . -6.969 8.462 3.666 1.00 9.74 . 2 251 32 ATOM C CB LEU B 11 . -5.860 8.541 6.740 1.00 6.93 . 2 252 32 ATOM C CG LEU B 11 . -6.949 9.607 6.783 1.00 14.50 . 2 253 32 ATOM C CD1 LEU B 11 . -8.376 9.229 6.627 1.00 18.34 . 2 254 32 ATOM C CD2 LEU B 11 . -6.742 10.309 8.115 1.00 20.70 . 2 255 33 ATOM N N VAL B 12 . -4.751 8.449 3.799 1.00 10.12 2 2 256 33 ATOM C CA VAL B 12 . -4.579 9.057 2.495 1.00 8.05 2 2 257 33 ATOM C C VAL B 12 . -5.050 8.131 1.372 1.00 8.14 2 2 258 33 ATOM O O VAL B 12 . -5.595 8.653 0.398 1.00 11.63 2 2 259 33 ATOM C CB VAL B 12 . -3.153 9.538 2.230 1.00 11.54 2 2 260 33 ATOM C CG1 VAL B 12 . -2.809 10.670 3.148 1.00 17.75 2 2 261 33 ATOM C CG2 VAL B 12 A -2.822 9.786 0.799 0.50 4.68 2 2 262 33 ATOM C CG2 VAL B 12 B -1.963 8.655 2.123 0.50 10.87 2 2 263 34 ATOM N N GLU B 13 . -4.906 6.880 1.502 1.00 6.12 . 2 264 34 ATOM C CA GLU B 13 . -5.432 5.946 0.542 1.00 8.88 . 2 265 34 ATOM C C GLU B 13 . -6.966 6.014 0.472 1.00 12.22 . 2 266 34 ATOM O O GLU B 13 . -7.578 6.035 -0.614 1.00 11.15 . 2 267 34 ATOM C CB GLU B 13 . -4.996 4.506 0.854 1.00 12.65 . 2 268 34 ATOM C CG GLU B 13 . -3.497 4.444 0.582 1.00 15.60 . 2 269 34 ATOM C CD GLU B 13 . -3.246 3.857 -0.794 1.00 53.85 . 2 270 34 ATOM O OE1 GLU B 13 . -4.238 3.643 -1.500 1.00 33.68 . 2 271 34 ATOM O OE2 GLU B 13 . -2.114 3.611 -1.126 1.00 47.24 . 2 272 35 ATOM N N ALA B 14 . -7.659 6.004 1.637 1.00 7.15 . 2 273 35 ATOM C CA ALA B 14 . -9.061 6.164 1.719 1.00 7.29 . 2 274 35 ATOM C C ALA B 14 . -9.563 7.482 1.051 1.00 6.80 . 2 275 35 ATOM O O ALA B 14 . -10.595 7.468 0.346 1.00 11.10 . 2 276 35 ATOM C CB ALA B 14 . -9.604 6.039 3.106 1.00 12.06 . 2 277 36 ATOM N N LEU B 15 . -8.876 8.580 1.321 1.00 6.72 . 2 278 36 ATOM C CA LEU B 15 . -9.224 9.854 0.717 1.00 13.51 . 2 279 36 ATOM C C LEU B 15 . -9.111 9.815 -0.829 1.00 14.62 . 2 280 36 ATOM O O LEU B 15 . -9.956 10.390 -1.496 1.00 12.32 . 2 281 36 ATOM C CB LEU B 15 . -8.317 10.981 1.327 1.00 9.71 . 2 282 36 ATOM C CG LEU B 15 . -8.755 11.581 2.649 1.00 8.92 . 2 283 36 ATOM C CD1 LEU B 15 . -7.682 12.475 3.236 1.00 14.49 . 2 284 36 ATOM C CD2 LEU B 15 . -10.096 12.235 2.460 1.00 12.03 . 2 285 37 ATOM N N TYR B 16 . -8.050 9.147 -1.297 1.00 8.65 . 2 286 37 ATOM C CA TYR B 16 . -7.838 8.961 -2.686 1.00 8.75 . 2 287 37 ATOM C C TYR B 16 . -8.999 8.175 -3.284 1.00 11.14 . 2 288 37 ATOM O O TYR B 16 . -9.508 8.504 -4.371 1.00 14.34 . 2 289 37 ATOM C CB TYR B 16 . -6.494 8.247 -3.047 1.00 7.72 . 2 290 37 ATOM C CG TYR B 16 . -6.271 8.027 -4.522 1.00 10.81 . 2 291 37 ATOM C CD1 TYR B 16 . -6.450 6.784 -5.047 1.00 17.09 . 2 292 37 ATOM C CD2 TYR B 16 . -6.009 9.104 -5.338 1.00 12.64 . 2 293 37 ATOM C CE1 TYR B 16 . -6.354 6.581 -6.467 1.00 17.76 . 2 294 37 ATOM C CE2 TYR B 16 . -5.898 8.958 -6.741 1.00 13.94 . 2 295 37 ATOM C CZ TYR B 16 . -6.110 7.692 -7.259 1.00 17.34 . 2 296 37 ATOM O OH TYR B 16 . -5.925 7.520 -8.594 1.00 25.34 . 2 297 38 ATOM N N LEU B 17 . -9.428 7.109 -2.664 1.00 8.68 . 2 298 38 ATOM C CA LEU B 17 . -10.566 6.290 -3.167 1.00 8.83 . 2 299 38 ATOM C C LEU B 17 . -11.861 7.087 -3.142 1.00 10.95 . 2 300 38 ATOM O O LEU B 17 . -12.650 7.046 -4.073 1.00 15.67 . 2 301 38 ATOM C CB LEU B 17 . -10.665 5.052 -2.327 1.00 10.82 . 2 302 38 ATOM C CG LEU B 17 . -9.594 4.104 -2.924 1.00 28.76 . 2 303 38 ATOM C CD1 LEU B 17 . -9.136 3.067 -1.933 1.00 30.52 . 2 304 38 ATOM C CD2 LEU B 17 . -10.280 3.540 -4.157 1.00 34.91 . 2 305 39 ATOM N N VAL B 18 . -12.123 7.786 -2.036 1.00 8.85 . 2 306 39 ATOM C CA VAL B 18 . -13.351 8.545 -1.933 1.00 8.77 . 2 307 39 ATOM C C VAL B 18 . -13.433 9.713 -2.873 1.00 9.77 . 2 308 39 ATOM O O VAL B 18 . -14.472 9.937 -3.457 1.00 16.86 . 2 309 39 ATOM C CB VAL B 18 . -13.604 8.974 -0.463 1.00 14.39 . 2 310 39 ATOM C CG1 VAL B 18 . -14.784 9.899 -0.282 1.00 11.72 . 2 311 39 ATOM C CG2 VAL B 18 . -13.862 7.763 0.393 1.00 12.58 . 2 312 40 ATOM N N CYS B 19 . -12.422 10.518 -2.958 1.00 9.03 . 2 313 40 ATOM C CA CYS B 19 . -12.433 11.758 -3.756 1.00 8.88 . 2 314 40 ATOM C C CYS B 19 . -11.994 11.555 -5.212 1.00 14.69 . 2 315 40 ATOM O O CYS B 19 . -12.410 12.303 -6.126 1.00 16.46 . 2 316 40 ATOM C CB CYS B 19 . -11.558 12.719 -3.005 1.00 11.19 . 2 317 40 ATOM S SG CYS B 19 . -12.040 13.127 -1.344 1.00 10.10 . 2 318 41 ATOM N N GLY B 20 . -11.149 10.609 -5.463 1.00 17.12 . 2 319 41 ATOM C CA GLY B 20 . -10.685 10.359 -6.851 1.00 21.59 . 2 320 41 ATOM C C GLY B 20 . -10.275 11.650 -7.524 1.00 21.38 . 2 321 41 ATOM O O GLY B 20 . -9.494 12.483 -7.053 1.00 20.41 . 2 322 42 ATOM N N GLU B 21 . -10.784 11.844 -8.710 1.00 29.76 2 2 323 42 ATOM C CA GLU B 21 . -10.398 13.043 -9.501 1.00 24.44 2 2 324 42 ATOM C C GLU B 21 . -10.898 14.356 -9.065 1.00 19.21 2 2 325 42 ATOM O O GLU B 21 . -10.430 15.331 -9.665 1.00 19.00 2 2 326 42 ATOM C CB GLU B 21 . -10.776 12.724 -10.968 1.00 28.66 2 2 327 42 ATOM C CG GLU B 21 A -12.310 12.519 -11.045 0.50 56.11 2 2 328 42 ATOM C CG GLU B 21 B -9.804 13.415 -11.966 0.50 75.35 2 2 329 42 ATOM C CD GLU B 21 A -12.707 11.349 -11.901 0.50 62.47 2 2 330 42 ATOM C CD GLU B 21 B -9.689 13.292 -13.466 0.50 52.68 2 2 331 42 ATOM O OE1 GLU B 21 A -12.515 10.193 -11.564 0.50 48.34 2 2 332 42 ATOM O OE1 GLU B 21 B -10.540 12.768 -14.159 0.50 50.28 2 2 333 42 ATOM O OE2 GLU B 21 A -13.225 11.772 -12.958 0.50 49.92 2 2 334 42 ATOM O OE2 GLU B 21 B -8.505 13.537 -13.781 0.50 27.33 2 2 335 43 ATOM N N ARG B 22 . -11.703 14.491 -8.034 1.00 15.49 2 2 336 43 ATOM C CA ARG B 22 . -12.089 15.732 -7.456 1.00 16.44 2 2 337 43 ATOM C C ARG B 22 . -10.797 16.222 -6.745 1.00 17.70 2 2 338 43 ATOM O O ARG B 22 . -10.636 17.458 -6.608 1.00 21.36 2 2 339 43 ATOM C CB ARG B 22 . -13.234 15.678 -6.464 1.00 21.99 2 2 340 43 ATOM C CG ARG B 22 . -14.645 15.427 -7.037 1.00 57.89 2 2 341 43 ATOM C CD ARG B 22 . -15.675 15.167 -5.960 1.00 31.23 2 2 342 43 ATOM N NE ARG B 22 A -15.739 16.404 -5.124 0.50 16.46 2 2 343 43 ATOM N NE ARG B 22 B -15.629 13.808 -5.271 0.50 17.69 2 2 344 43 ATOM C CZ ARG B 22 A -16.608 16.581 -4.143 0.50 39.57 2 2 345 43 ATOM C CZ ARG B 22 B -16.379 13.225 -4.283 0.50 33.09 2 2 346 43 ATOM N NH1 ARG B 22 A -16.743 17.672 -3.416 0.50 20.14 2 2 347 43 ATOM N NH1 ARG B 22 B -16.987 14.046 -3.392 0.50 51.50 2 2 348 43 ATOM N NH2 ARG B 22 A -17.405 15.551 -3.871 0.50 35.40 2 2 349 43 ATOM N NH2 ARG B 22 B -16.705 11.943 -4.184 0.50 19.59 2 2 350 44 ATOM N N GLY B 23 . -10.007 15.246 -6.287 1.00 19.18 . 2 351 44 ATOM C CA GLY B 23 . -8.844 15.673 -5.491 1.00 11.89 . 2 352 44 ATOM C C GLY B 23 . -9.339 15.932 -4.075 1.00 12.83 . 2 353 44 ATOM O O GLY B 23 . -10.524 15.922 -3.626 1.00 14.47 . 2 354 45 ATOM N N PHE B 24 . -8.343 16.165 -3.187 1.00 12.54 . 2 355 45 ATOM C CA PHE B 24 . -8.584 16.432 -1.765 1.00 10.08 . 2 356 45 ATOM C C PHE B 24 . -7.488 17.220 -1.123 1.00 10.77 . 2 357 45 ATOM O O PHE B 24 . -6.411 17.409 -1.657 1.00 10.93 . 2 358 45 ATOM C CB PHE B 24 . -8.754 15.111 -1.032 1.00 3.80 . 2 359 45 ATOM C CG PHE B 24 . -7.638 14.114 -1.034 1.00 5.98 . 2 360 45 ATOM C CD1 PHE B 24 . -7.488 13.202 -2.069 1.00 5.61 . 2 361 45 ATOM C CD2 PHE B 24 . -6.667 14.205 -0.036 1.00 8.93 . 2 362 45 ATOM C CE1 PHE B 24 . -6.375 12.338 -2.106 1.00 14.64 . 2 363 45 ATOM C CE2 PHE B 24 . -5.573 13.387 0.027 1.00 11.74 . 2 364 45 ATOM C CZ PHE B 24 . -5.457 12.470 -1.008 1.00 9.78 . 2 365 46 ATOM N N PHE B 25 . -7.717 17.612 0.116 1.00 14.20 1 2 366 46 ATOM C CA PHE B 25 . -6.813 18.302 1.052 1.00 12.03 1 2 367 46 ATOM C C PHE B 25 . -6.569 17.356 2.221 1.00 12.69 1 2 368 46 ATOM O O PHE B 25 . -7.485 16.788 2.757 1.00 15.22 1 2 369 46 ATOM C CB PHE B 25 . -7.387 19.633 1.684 1.00 17.25 1 2 370 46 ATOM C CG PHE B 25 . -7.105 20.689 0.637 1.00 30.38 1 2 371 46 ATOM C CD1 PHE B 25 . -7.842 20.802 -0.543 1.00 61.20 1 2 372 46 ATOM C CD2 PHE B 25 . -6.003 21.541 0.896 1.00 56.90 1 2 373 46 ATOM C CE1 PHE B 25 . -7.445 21.790 -1.461 1.00 29.52 1 2 374 46 ATOM C CE2 PHE B 25 . -5.648 22.564 -0.027 1.00 40.31 1 2 375 46 ATOM C CZ PHE B 25 . -6.382 22.681 -1.235 1.00 30.38 1 2 376 47 ATOM N N TYR B 26 . -5.345 17.202 2.583 1.00 11.25 . 2 377 47 ATOM C CA TYR B 26 . -4.996 16.333 3.717 1.00 10.42 . 2 378 47 ATOM C C TYR B 26 . -4.445 17.350 4.714 1.00 15.08 . 2 379 47 ATOM O O TYR B 26 . -3.350 17.906 4.518 1.00 14.52 . 2 380 47 ATOM C CB TYR B 26 . -3.949 15.288 3.319 1.00 9.51 . 2 381 47 ATOM C CG TYR B 26 . -3.404 14.530 4.474 1.00 12.61 . 2 382 47 ATOM C CD1 TYR B 26 . -4.243 13.688 5.178 1.00 20.50 . 2 383 47 ATOM C CD2 TYR B 26 . -2.105 14.676 4.857 1.00 13.88 . 2 384 47 ATOM C CE1 TYR B 26 . -3.652 12.967 6.246 1.00 16.38 . 2 385 47 ATOM C CE2 TYR B 26 . -1.577 14.010 5.941 1.00 10.97 . 2 386 47 ATOM C CZ TYR B 26 . -2.347 13.149 6.642 1.00 11.71 . 2 387 47 ATOM O OH TYR B 26 . -1.853 12.447 7.734 1.00 16.39 . 2 388 48 ATOM N N THR B 27 . -5.287 17.537 5.752 1.00 15.47 . 2 389 48 ATOM C CA THR B 27 . -4.902 18.555 6.772 1.00 20.05 . 2 390 48 ATOM C C THR B 27 . -4.834 18.053 8.250 1.00 15.09 . 2 391 48 ATOM O O THR B 27 . -5.825 18.282 8.943 1.00 22.56 . 2 392 48 ATOM C CB THR B 27 . -5.856 19.825 6.753 1.00 26.34 . 2 393 48 ATOM O OG1 THR B 27 A -7.228 19.328 6.558 0.50 39.91 . 2 394 48 ATOM O OG1 THR B 27 B -5.691 20.478 5.511 0.50 29.43 . 2 395 48 ATOM C CG2 THR B 27 A -5.505 20.781 5.606 0.50 34.53 . 2 396 48 ATOM C CG2 THR B 27 B -5.413 20.850 7.858 0.50 34.13 . 2 397 49 ATOM N N PRO B 28 . -3.702 17.548 8.603 1.00 18.26 . 2 398 49 ATOM C CA PRO B 28 . -3.494 17.055 9.954 1.00 21.56 . 2 399 49 ATOM C C PRO B 28 . -3.306 18.220 10.892 1.00 22.68 . 2 400 49 ATOM O O PRO B 28 . -3.072 19.330 10.484 1.00 21.93 . 2 401 49 ATOM C CB PRO B 28 . -2.249 16.209 9.808 1.00 21.60 . 2 402 49 ATOM C CG PRO B 28 . -1.544 16.617 8.595 1.00 21.39 . 2 403 49 ATOM C CD PRO B 28 . -2.526 17.320 7.778 1.00 14.32 . 2 404 50 ATOM N N LYS B 29 . -3.452 17.975 12.175 1.00 26.27 . 2 405 50 ATOM C CA LYS B 29 . -3.227 18.941 13.307 1.00 23.17 . 2 406 50 ATOM C C LYS B 29 . -1.707 18.995 13.459 1.00 52.81 . 2 407 50 ATOM O O LYS B 29 . -1.026 17.919 13.406 1.00 39.37 . 2 408 50 ATOM C CB LYS B 29 . -3.764 18.417 14.615 1.00 22.26 . 2 409 50 ATOM C CG LYS B 29 . -3.990 19.385 15.801 1.00 48.01 . 2 410 50 ATOM C CD LYS B 29 . -5.153 18.811 16.622 1.00 37.36 . 2 411 50 ATOM C CE LYS B 29 . -5.067 18.493 18.087 1.00 53.09 . 2 412 50 ATOM N NZ LYS B 29 . -4.208 19.418 18.841 1.00 61.16 . 2 413 51 ATOM N N ALA B 30 . -1.166 20.052 13.779 1.00 53.30 3 2 414 51 ATOM C CA ALA B 30 . 0.148 20.539 13.902 1.00 45.30 3 2 415 51 ATOM C C ALA B 30 . 0.991 20.467 15.167 1.00 50.30 3 2 416 51 ATOM O O ALA B 30 . 0.427 20.710 16.268 1.00 62.63 3 2 417 51 ATOM C CB ALA B 30 . 0.033 22.113 13.690 1.00 53.30 3 2 418 51 ATOM O OXT ALA B 30 . 2.226 20.205 15.000 1.00 76.30 3 2 419 #51 # TER . . ALA B 30 . . . . . . . 2 420 1 ATOM N N GLY C 1 . -0.643 19.956 -14.073 1.00 26.16 1 1 421 1 ATOM C CA GLY C 1 . -0.389 20.033 -12.615 1.00 30.96 1 1 422 1 ATOM C C GLY C 1 . 0.447 18.825 -12.180 1.00 33.76 1 1 423 1 ATOM O O GLY C 1 . 1.216 18.311 -13.006 1.00 21.35 1 1 424 2 ATOM N N ILE C 2 . 0.244 18.434 -10.942 1.00 23.96 1 1 425 2 ATOM C CA ILE C 2 . 1.003 17.290 -10.393 1.00 15.36 1 1 426 2 ATOM C C ILE C 2 . 0.946 16.025 -11.185 1.00 13.59 1 1 427 2 ATOM O O ILE C 2 . 1.971 15.359 -11.278 1.00 17.19 1 1 428 2 ATOM C CB ILE C 2 . 0.491 17.013 -8.931 1.00 16.47 1 1 429 2 ATOM C CG1 ILE C 2 . 1.539 16.143 -8.164 1.00 15.91 1 1 430 2 ATOM C CG2 ILE C 2 . -0.969 16.533 -8.863 1.00 17.06 1 1 431 2 ATOM C CD1 ILE C 2 . 1.081 15.828 -6.720 1.00 19.56 1 1 432 3 ATOM N N VAL C 3 . -0.179 15.655 -11.786 1.00 13.55 1 1 433 3 ATOM C CA VAL C 3 . -0.278 14.455 -12.591 1.00 17.58 1 1 434 3 ATOM C C VAL C 3 . 0.590 14.454 -13.881 1.00 21.18 1 1 435 3 ATOM O O VAL C 3 . 1.245 13.451 -14.197 1.00 19.26 1 1 436 3 ATOM C CB VAL C 3 . -1.709 14.136 -12.915 1.00 26.49 1 1 437 3 ATOM C CG1 VAL C 3 . -1.808 12.868 -13.745 1.00 30.71 1 1 438 3 ATOM C CG2 VAL C 3 . -2.567 13.989 -11.662 1.00 16.85 1 1 439 4 ATOM N N GLU C 4 . 0.621 15.590 -14.497 1.00 24.23 1 1 440 4 ATOM C CA GLU C 4 . 1.481 15.743 -15.686 1.00 23.06 1 1 441 4 ATOM C C GLU C 4 . 2.966 15.744 -15.343 1.00 19.78 1 1 442 4 ATOM O O GLU C 4 . 3.805 15.198 -16.061 1.00 29.30 1 1 443 4 ATOM C CB GLU C 4 . 1.063 17.059 -16.361 1.00 24.43 1 1 444 4 ATOM C CG GLU C 4 . -0.349 16.900 -16.964 1.00 19.87 1 1 445 4 ATOM C CD GLU C 4 . -1.541 17.024 -16.030 1.00 27.93 1 1 446 4 ATOM O OE1 GLU C 4 . -2.429 16.169 -16.211 1.00 37.08 1 1 447 4 ATOM O OE2 GLU C 4 . -1.527 17.967 -15.181 1.00 27.92 1 1 448 5 ATOM N N GLN C 5 . 3.289 16.386 -14.236 1.00 17.90 1 1 449 5 ATOM C CA GLN C 5 . 4.695 16.445 -13.800 1.00 17.90 1 1 450 5 ATOM C C GLN C 5 . 5.206 15.104 -13.307 1.00 23.62 1 1 451 5 ATOM O O GLN C 5 . 6.331 14.684 -13.578 1.00 26.25 1 1 452 5 ATOM C CB GLN C 5 . 4.820 17.553 -12.780 1.00 22.64 1 1 453 5 ATOM C CG GLN C 5 . 4.373 18.969 -13.199 1.00 32.56 1 1 454 5 ATOM C CD GLN C 5 . 5.405 19.755 -12.404 1.00 59.85 1 1 455 5 ATOM O OE1 GLN C 5 . 6.478 19.979 -12.947 1.00 50.22 1 1 456 5 ATOM N NE2 GLN C 5 . 4.976 19.940 -11.148 1.00 56.46 1 1 457 6 ATOM N N CYS C 6 . 4.386 14.408 -12.514 1.00 20.45 . 1 458 6 ATOM C CA CYS C 6 . 4.949 13.166 -11.921 1.00 20.95 . 1 459 6 ATOM C C CYS C 6 . 4.472 11.875 -12.436 1.00 18.67 . 1 460 6 ATOM O O CYS C 6 . 5.127 10.851 -12.293 1.00 17.98 . 1 461 6 ATOM C CB CYS C 6 . 4.732 13.264 -10.354 1.00 16.76 . 1 462 6 ATOM S SG CYS C 6 . 5.416 14.719 -9.509 1.00 20.00 . 1 463 7 ATOM N N CYS C 7 . 3.347 11.802 -13.063 1.00 15.93 . 1 464 7 ATOM C CA CYS C 7 . 2.858 10.515 -13.612 1.00 10.31 . 1 465 7 ATOM C C CYS C 7 . 3.090 10.422 -15.112 1.00 27.34 . 1 466 7 ATOM O O CYS C 7 . 3.601 9.455 -15.603 1.00 24.77 . 1 467 7 ATOM C CB CYS C 7 . 1.348 10.332 -13.329 1.00 17.60 . 1 468 7 ATOM S SG CYS C 7 . 0.602 8.899 -13.976 1.00 19.30 . 1 469 8 ATOM N N THR C 8 . 2.691 11.395 -15.898 1.00 22.31 . 1 470 8 ATOM C CA THR C 8 . 2.912 11.356 -17.382 1.00 20.22 . 1 471 8 ATOM C C THR C 8 . 4.408 11.508 -17.641 1.00 29.24 . 1 472 8 ATOM O O THR C 8 . 5.051 10.716 -18.357 1.00 25.27 . 1 473 8 ATOM C CB THR C 8 . 1.993 12.487 -17.997 1.00 28.76 . 1 474 8 ATOM O OG1 THR C 8 . 0.590 12.071 -17.868 1.00 41.93 . 1 475 8 ATOM C CG2 THR C 8 . 2.536 12.795 -19.370 1.00 39.10 . 1 476 9 ATOM N N SER C 9 . 4.957 12.549 -16.969 1.00 23.04 . 1 477 9 ATOM C CA SER C 9 . 6.438 12.783 -17.031 1.00 23.81 . 1 478 9 ATOM C C SER C 9 . 7.038 12.104 -15.796 1.00 22.97 . 1 479 9 ATOM O O SER C 9 . 6.505 11.080 -15.351 1.00 28.36 . 1 480 9 ATOM C CB SER C 9 . 6.838 14.249 -17.258 1.00 22.96 . 1 481 9 ATOM O OG SER C 9 . 8.266 14.523 -17.319 1.00 30.96 . 1 482 10 ATOM N N ILE C 10 . 8.157 12.532 -15.274 1.00 18.48 . 1 483 10 ATOM C CA ILE C 10 . 8.820 12.068 -14.116 1.00 14.18 . 1 484 10 ATOM C C ILE C 10 . 9.162 13.268 -13.217 1.00 22.06 . 1 485 10 ATOM O O ILE C 10 . 9.398 14.336 -13.807 1.00 21.37 . 1 486 10 ATOM C CB ILE C 10 . 10.082 11.219 -14.296 1.00 14.27 . 1 487 10 ATOM C CG1 ILE C 10 . 11.168 12.058 -14.941 1.00 17.05 . 1 488 10 ATOM C CG2 ILE C 10 . 9.771 9.901 -15.075 1.00 23.12 . 1 489 10 ATOM C CD1 ILE C 10 . 12.447 11.250 -15.181 1.00 28.86 . 1 490 11 ATOM N N CYS C 11 . 9.158 13.001 -11.897 1.00 17.73 . 1 491 11 ATOM C CA CYS C 11 . 9.488 14.178 -11.063 1.00 13.63 . 1 492 11 ATOM C C CYS C 11 . 10.301 13.733 -9.869 1.00 24.12 . 1 493 11 ATOM O O CYS C 11 . 10.238 12.518 -9.595 1.00 27.63 . 1 494 11 ATOM C CB CYS C 11 . 8.284 14.934 -10.501 1.00 24.47 . 1 495 11 ATOM S SG CYS C 11 . 7.324 13.971 -9.301 1.00 22.60 . 1 496 12 ATOM N N SER C 12 . 10.941 14.682 -9.241 1.00 20.64 . 1 497 12 ATOM C CA SER C 12 . 11.739 14.434 -8.095 1.00 19.89 . 1 498 12 ATOM C C SER C 12 . 10.978 14.612 -6.784 1.00 26.49 . 1 499 12 ATOM O O SER C 12 . 9.925 15.241 -6.843 1.00 17.94 . 1 500 12 ATOM C CB SER C 12 . 12.896 15.478 -7.911 1.00 22.13 . 1 501 12 ATOM O OG SER C 12 . 12.280 16.737 -7.889 1.00 25.55 . 1 502 13 ATOM N N LEU C 13 . 11.522 14.165 -5.654 1.00 20.92 . 1 503 13 ATOM C CA LEU C 13 . 10.827 14.392 -4.422 1.00 18.59 . 1 504 13 ATOM C C LEU C 13 . 10.811 15.860 -4.099 1.00 17.62 . 1 505 13 ATOM O O LEU C 13 . 9.865 16.311 -3.427 1.00 17.56 . 1 506 13 ATOM C CB LEU C 13 . 11.451 13.616 -3.261 1.00 24.54 . 1 507 13 ATOM C CG LEU C 13 . 11.620 12.137 -3.475 1.00 37.60 . 1 508 13 ATOM C CD1 LEU C 13 . 12.386 11.586 -2.273 1.00 42.94 . 1 509 13 ATOM C CD2 LEU C 13 . 10.209 11.562 -3.628 1.00 33.13 . 1 510 14 ATOM N N TYR C 14 . 11.756 16.642 -4.538 1.00 19.39 . 1 511 14 ATOM C CA TYR C 14 . 11.756 18.053 -4.253 1.00 15.81 . 1 512 14 ATOM C C TYR C 14 . 10.632 18.665 -4.977 1.00 16.49 . 1 513 14 ATOM O O TYR C 14 . 10.098 19.673 -4.517 1.00 24.31 . 1 514 14 ATOM C CB TYR C 14 . 13.061 18.792 -4.698 1.00 23.42 . 1 515 14 ATOM C CG TYR C 14 . 14.244 18.334 -3.884 1.00 22.68 . 1 516 14 ATOM C CD1 TYR C 14 . 14.406 18.926 -2.643 1.00 37.43 . 1 517 14 ATOM C CD2 TYR C 14 . 15.065 17.294 -4.321 1.00 44.52 . 1 518 14 ATOM C CE1 TYR C 14 . 15.469 18.455 -1.806 1.00 35.18 . 1 519 14 ATOM C CE2 TYR C 14 . 16.138 16.837 -3.558 1.00 39.13 . 1 520 14 ATOM C CZ TYR C 14 . 16.305 17.440 -2.304 1.00 43.24 . 1 521 14 ATOM O OH TYR C 14 . 17.325 17.067 -1.472 1.00 40.09 . 1 522 15 ATOM N N GLN C 15 . 10.286 18.189 -6.156 1.00 16.44 . 1 523 15 ATOM C CA GLN C 15 . 9.175 18.706 -6.908 1.00 13.87 . 1 524 15 ATOM C C GLN C 15 . 7.940 18.402 -6.108 1.00 16.45 . 1 525 15 ATOM O O GLN C 15 . 7.042 19.228 -6.047 1.00 17.74 . 1 526 15 ATOM C CB GLN C 15 . 9.021 18.202 -8.378 1.00 19.83 . 1 527 15 ATOM C CG GLN C 15 . 10.045 18.695 -9.368 1.00 27.50 . 1 528 15 ATOM C CD GLN C 15 . 10.002 18.165 -10.771 1.00 46.46 . 1 529 15 ATOM O OE1 GLN C 15 . 10.459 17.057 -11.040 1.00 43.32 . 1 530 15 ATOM N NE2 GLN C 15 . 9.456 18.889 -11.761 1.00 35.38 . 1 531 16 ATOM N N LEU C 16 . 7.841 17.245 -5.491 1.00 18.47 . 1 532 16 ATOM C CA LEU C 16 . 6.580 16.984 -4.783 1.00 17.18 . 1 533 16 ATOM C C LEU C 16 . 6.311 17.904 -3.587 1.00 21.36 . 1 534 16 ATOM O O LEU C 16 . 5.195 18.069 -3.079 1.00 17.34 . 1 535 16 ATOM C CB LEU C 16 . 6.542 15.527 -4.227 1.00 17.15 . 1 536 16 ATOM C CG LEU C 16 . 6.500 14.520 -5.341 1.00 17.53 . 1 537 16 ATOM C CD1 LEU C 16 . 6.477 13.227 -4.593 1.00 22.82 . 1 538 16 ATOM C CD2 LEU C 16 . 5.117 14.493 -5.991 1.00 18.33 . 1 539 17 ATOM N N GLU C 17 . 7.389 18.427 -3.040 1.00 16.47 . 1 540 17 ATOM C CA GLU C 17 . 7.353 19.319 -1.959 1.00 10.93 . 1 541 17 ATOM C C GLU C 17 . 6.614 20.601 -2.282 1.00 11.20 . 1 542 17 ATOM O O GLU C 17 . 6.183 21.310 -1.386 1.00 13.69 . 1 543 17 ATOM C CB GLU C 17 . 8.751 19.800 -1.584 1.00 16.99 . 1 544 17 ATOM C CG GLU C 17 . 9.178 18.980 -0.408 1.00 22.69 . 1 545 17 ATOM C CD GLU C 17 . 10.397 19.524 0.269 1.00 26.38 . 1 546 17 ATOM O OE1 GLU C 17 . 11.270 20.013 -0.342 1.00 26.42 . 1 547 17 ATOM O OE2 GLU C 17 . 10.358 19.291 1.470 1.00 30.68 . 1 548 18 ATOM N N ASN C 18 . 6.466 20.844 -3.575 1.00 13.42 . 1 549 18 ATOM C CA ASN C 18 . 5.707 22.010 -4.006 1.00 12.91 . 1 550 18 ATOM C C ASN C 18 . 4.238 21.879 -3.683 1.00 14.96 . 1 551 18 ATOM O O ASN C 18 . 3.506 22.887 -3.698 1.00 17.72 . 1 552 18 ATOM C CB ASN C 18 . 5.894 22.279 -5.506 1.00 16.62 . 1 553 18 ATOM C CG ASN C 18 . 7.286 22.755 -5.884 1.00 20.64 . 1 554 18 ATOM O OD1 ASN C 18 . 7.761 22.375 -6.927 1.00 28.41 . 1 555 18 ATOM N ND2 ASN C 18 . 7.836 23.540 -4.999 1.00 26.53 . 1 556 19 ATOM N N TYR C 19 . 3.683 20.717 -3.420 1.00 10.42 . 1 557 19 ATOM C CA TYR C 19 . 2.315 20.489 -3.110 1.00 11.44 . 1 558 19 ATOM C C TYR C 19 . 2.035 20.284 -1.641 1.00 19.22 . 1 559 19 ATOM O O TYR C 19 . 0.884 20.008 -1.330 1.00 14.52 . 1 560 19 ATOM C CB TYR C 19 . 1.745 19.342 -3.938 1.00 13.89 . 1 561 19 ATOM C CG TYR C 19 . 1.995 19.579 -5.394 1.00 13.15 . 1 562 19 ATOM C CD1 TYR C 19 . 1.176 20.360 -6.185 1.00 15.85 . 1 563 19 ATOM C CD2 TYR C 19 . 3.101 19.022 -6.004 1.00 20.18 . 1 564 19 ATOM C CE1 TYR C 19 . 1.482 20.590 -7.526 1.00 15.80 . 1 565 19 ATOM C CE2 TYR C 19 . 3.427 19.257 -7.342 1.00 20.94 . 1 566 19 ATOM C CZ TYR C 19 . 2.600 20.077 -8.111 1.00 16.07 . 1 567 19 ATOM O OH TYR C 19 . 2.930 20.198 -9.438 1.00 28.20 . 1 568 20 ATOM N N CYS C 20 . 2.997 20.523 -0.779 1.00 15.85 . 1 569 20 ATOM C CA CYS C 20 . 2.816 20.515 0.660 1.00 12.75 . 1 570 20 ATOM C C CYS C 20 . 2.167 21.848 1.080 1.00 18.29 . 1 571 20 ATOM O O CYS C 20 . 2.424 22.842 0.449 1.00 26.63 . 1 572 20 ATOM C CB CYS C 20 . 4.116 20.329 1.465 1.00 12.02 . 1 573 20 ATOM S SG CYS C 20 . 5.109 18.925 1.079 1.00 13.70 . 1 574 21 ATOM N N ASN C 21 . 1.396 21.899 2.168 1.00 17.14 . 1 575 21 ATOM C CA ASN C 21 . 0.814 23.152 2.677 1.00 22.18 . 1 576 21 ATOM C C ASN C 21 . 1.879 23.650 3.681 1.00 31.46 . 1 577 21 ATOM O O ASN C 21 . 2.937 22.991 3.836 1.00 44.77 . 1 578 21 ATOM C CB ASN C 21 . -0.433 22.757 3.387 1.00 21.67 . 1 579 21 ATOM C CG ASN C 21 . -1.636 22.166 2.742 1.00 29.17 . 1 580 21 ATOM O OD1 ASN C 21 . -2.062 22.468 1.647 1.00 33.63 . 1 581 21 ATOM N ND2 ASN C 21 . -2.242 21.277 3.591 1.00 33.21 . 1 582 21 ATOM O OXT ASN C 21 . 1.575 24.585 4.398 1.00 52.38 . 1 583 #21 # TER . . ASN C 21 . . . . . . . 1 584 22 ATOM N N PHE D 1 . 18.330 11.816 -3.893 1.00 61.50 . 2 585 22 ATOM C CA PHE D 1 . 17.047 11.272 -4.371 1.00 28.75 . 2 586 22 ATOM C C PHE D 1 . 17.165 10.885 -5.854 1.00 45.77 . 2 587 22 ATOM O O PHE D 1 . 18.169 11.137 -6.550 1.00 49.85 . 2 588 22 ATOM C CB PHE D 1 . 15.801 12.158 -4.041 1.00 30.01 . 2 589 22 ATOM C CG PHE D 1 . 16.035 12.424 -2.571 1.00 31.74 . 2 590 22 ATOM C CD1 PHE D 1 . 15.980 11.294 -1.745 1.00 39.79 . 2 591 22 ATOM C CD2 PHE D 1 . 16.425 13.629 -2.070 1.00 31.26 . 2 592 22 ATOM C CE1 PHE D 1 . 16.219 11.375 -0.405 1.00 31.66 . 2 593 22 ATOM C CE2 PHE D 1 . 16.706 13.719 -0.715 1.00 53.74 . 2 594 22 ATOM C CZ PHE D 1 . 16.609 12.612 0.115 1.00 37.15 . 2 595 23 ATOM N N VAL D 2 . 16.117 10.168 -6.274 1.00 33.71 . 2 596 23 ATOM C CA VAL D 2 . 16.006 9.666 -7.682 1.00 24.16 . 2 597 23 ATOM C C VAL D 2 . 14.648 10.218 -8.239 1.00 33.79 . 2 598 23 ATOM O O VAL D 2 . 13.733 10.588 -7.495 1.00 22.26 . 2 599 23 ATOM C CB VAL D 2 . 16.128 8.144 -7.911 1.00 27.80 . 2 600 23 ATOM C CG1 VAL D 2 . 17.529 7.562 -7.875 1.00 85.81 . 2 601 23 ATOM C CG2 VAL D 2 . 15.239 7.326 -6.976 1.00 36.43 . 2 602 24 ATOM N N ASN D 3 . 14.564 10.315 -9.558 1.00 19.91 . 2 603 24 ATOM C CA ASN D 3 . 13.383 10.694 -10.332 1.00 33.51 . 2 604 24 ATOM C C ASN D 3 . 12.449 9.525 -10.618 1.00 27.19 . 2 605 24 ATOM O O ASN D 3 . 12.946 8.479 -11.058 1.00 35.28 . 2 606 24 ATOM C CB ASN D 3 . 13.966 11.427 -11.571 1.00 28.03 . 2 607 24 ATOM C CG ASN D 3 . 14.214 12.869 -11.102 1.00 36.72 . 2 608 24 ATOM O OD1 ASN D 3 . 14.425 13.813 -11.829 1.00 71.83 . 2 609 24 ATOM N ND2 ASN D 3 . 14.114 13.118 -9.791 1.00 69.95 . 2 610 25 ATOM N N GLN D 4 . 11.128 9.652 -10.488 1.00 38.71 . 2 611 25 ATOM C CA GLN D 4 . 10.224 8.523 -10.782 1.00 30.37 . 2 612 25 ATOM C C GLN D 4 . 8.833 8.864 -11.345 1.00 13.92 . 2 613 25 ATOM O O GLN D 4 . 8.361 10.028 -11.197 1.00 25.56 . 2 614 25 ATOM C CB GLN D 4 . 9.983 7.921 -9.378 1.00 38.84 . 2 615 25 ATOM C CG GLN D 4 . 10.350 6.429 -9.194 1.00 40.71 . 2 616 25 ATOM C CD GLN D 4 . 10.515 6.248 -7.678 1.00 31.29 . 2 617 25 ATOM O OE1 GLN D 4 . 10.490 5.138 -7.268 1.00 47.62 . 2 618 25 ATOM N NE2 GLN D 4 . 10.697 7.383 -6.997 1.00 30.17 . 2 619 26 ATOM N N HIS D 5 . 8.291 7.803 -12.000 1.00 13.87 1 2 620 26 ATOM C CA HIS D 5 . 6.903 7.919 -12.482 1.00 16.22 1 2 621 26 ATOM C C HIS D 5 . 6.029 7.528 -11.252 1.00 16.61 1 2 622 26 ATOM O O HIS D 5 . 6.115 6.355 -10.822 1.00 21.77 1 2 623 26 ATOM C CB HIS D 5 . 6.427 7.086 -13.663 1.00 24.93 1 2 624 26 ATOM C CG HIS D 5 . 6.855 7.450 -15.054 1.00 32.91 1 2 625 26 ATOM N ND1 HIS D 5 . 6.285 8.338 -15.876 1.00 31.86 1 2 626 26 ATOM C CD2 HIS D 5 . 7.867 6.966 -15.822 1.00 31.55 1 2 627 26 ATOM C CE1 HIS D 5 . 6.866 8.458 -17.068 1.00 28.50 1 2 628 26 ATOM N NE2 HIS D 5 . 7.838 7.587 -17.015 1.00 18.29 1 2 629 27 ATOM N N LEU D 6 . 5.259 8.452 -10.792 1.00 11.23 . 2 630 27 ATOM C CA LEU D 6 . 4.302 8.232 -9.639 1.00 22.97 . 2 631 27 ATOM C C LEU D 6 . 2.854 8.566 -10.048 1.00 11.62 . 2 632 27 ATOM O O LEU D 6 . 2.505 9.705 -10.335 1.00 14.32 . 2 633 27 ATOM C CB LEU D 6 . 4.815 9.069 -8.489 1.00 16.96 . 2 634 27 ATOM C CG LEU D 6 . 6.253 8.828 -7.985 1.00 18.92 . 2 635 27 ATOM C CD1 LEU D 6 . 6.828 10.000 -7.271 1.00 17.11 . 2 636 27 ATOM C CD2 LEU D 6 . 6.091 7.594 -7.091 1.00 18.40 . 2 637 28 ATOM N N CYS D 7 . 2.119 7.495 -10.108 1.00 13.70 . 2 638 28 ATOM C CA CYS D 7 . 0.745 7.570 -10.582 1.00 18.64 . 2 639 28 ATOM C C CYS D 7 . -0.288 7.058 -9.564 1.00 17.90 . 2 640 28 ATOM O O CYS D 7 . 0.016 6.138 -8.853 1.00 18.63 . 2 641 28 ATOM C CB CYS D 7 . 0.607 6.723 -11.869 1.00 31.44 . 2 642 28 ATOM S SG CYS D 7 . 1.635 7.350 -13.232 1.00 20.00 . 2 643 29 ATOM N N GLY D 8 . -1.440 7.618 -9.644 1.00 19.94 . 2 644 29 ATOM C CA GLY D 8 . -2.580 7.155 -8.776 1.00 18.12 . 2 645 29 ATOM C C GLY D 8 . -2.305 7.237 -7.329 1.00 8.63 . 2 646 29 ATOM O O GLY D 8 . -1.914 8.246 -6.763 1.00 13.74 . 2 647 30 ATOM N N SER D 9 . -2.656 6.101 -6.694 1.00 11.65 . 2 648 30 ATOM C CA SER D 9 . -2.483 5.997 -5.227 1.00 12.39 . 2 649 30 ATOM C C SER D 9 . -1.032 6.120 -4.867 1.00 8.86 . 2 650 30 ATOM O O SER D 9 . -0.760 6.584 -3.762 1.00 9.84 . 2 651 30 ATOM C CB SER D 9 . -3.264 4.870 -4.568 1.00 14.54 . 2 652 30 ATOM O OG SER D 9 . -2.756 3.670 -5.015 1.00 21.40 . 2 653 31 ATOM N N HIS D 10 . -0.166 5.698 -5.800 1.00 8.91 . 2 654 31 ATOM C CA HIS D 10 . 1.270 5.805 -5.452 1.00 9.09 . 2 655 31 ATOM C C HIS D 10 . 1.755 7.227 -5.317 1.00 7.69 . 2 656 31 ATOM O O HIS D 10 . 2.658 7.481 -4.533 1.00 11.42 . 2 657 31 ATOM C CB HIS D 10 . 2.092 5.048 -6.482 1.00 8.95 . 2 658 31 ATOM C CG HIS D 10 . 1.707 3.599 -6.615 1.00 8.78 . 2 659 31 ATOM N ND1 HIS D 10 . 1.951 2.701 -5.608 1.00 13.99 . 2 660 31 ATOM C CD2 HIS D 10 . 1.059 2.922 -7.561 1.00 11.16 . 2 661 31 ATOM C CE1 HIS D 10 . 1.536 1.530 -6.025 1.00 8.79 . 2 662 31 ATOM N NE2 HIS D 10 . 0.948 1.628 -7.159 1.00 11.60 . 2 663 32 ATOM N N LEU D 11 . 1.142 8.109 -6.070 1.00 9.45 . 2 664 32 ATOM C CA LEU D 11 . 1.434 9.541 -6.053 1.00 9.98 . 2 665 32 ATOM C C LEU D 11 . 1.027 10.155 -4.729 1.00 5.91 . 2 666 32 ATOM O O LEU D 11 . 1.818 10.853 -4.084 1.00 8.83 . 2 667 32 ATOM C CB LEU D 11 . 0.815 10.196 -7.249 1.00 10.51 . 2 668 32 ATOM C CG LEU D 11 . 1.105 11.705 -7.294 1.00 13.37 . 2 669 32 ATOM C CD1 LEU D 11 . 2.526 12.118 -7.270 1.00 11.72 . 2 670 32 ATOM C CD2 LEU D 11 . 0.404 12.225 -8.564 1.00 16.22 . 2 671 33 ATOM N N VAL D 12 . -0.188 9.816 -4.302 1.00 6.52 . 2 672 33 ATOM C CA VAL D 12 . -0.534 10.395 -2.938 1.00 6.95 . 2 673 33 ATOM C C VAL D 12 . 0.207 9.758 -1.787 1.00 5.55 . 2 674 33 ATOM O O VAL D 12 . 0.467 10.475 -0.761 1.00 8.60 . 2 675 33 ATOM C CB VAL D 12 . -2.065 10.355 -2.790 1.00 14.07 . 2 676 33 ATOM C CG1 VAL D 12 . -2.687 11.271 -3.899 1.00 16.64 . 2 677 33 ATOM C CG2 VAL D 12 . -2.636 9.010 -2.737 1.00 14.03 . 2 678 34 ATOM N N GLU D 13 . 0.681 8.537 -1.890 1.00 8.61 . 2 679 34 ATOM C CA GLU D 13 . 1.509 7.903 -0.866 1.00 7.25 . 2 680 34 ATOM C C GLU D 13 . 2.815 8.631 -0.804 1.00 7.02 . 2 681 34 ATOM O O GLU D 13 . 3.403 8.915 0.274 1.00 11.89 . 2 682 34 ATOM C CB GLU D 13 . 1.770 6.435 -1.051 1.00 11.84 . 2 683 34 ATOM C CG GLU D 13 . 0.458 5.634 -0.816 1.00 27.71 . 2 684 34 ATOM C CD GLU D 13 . 0.536 4.937 0.492 1.00 62.15 . 2 685 34 ATOM O OE1 GLU D 13 . 1.499 5.094 1.172 1.00 28.12 . 2 686 34 ATOM O OE2 GLU D 13 . -0.429 4.258 0.726 1.00 32.97 . 2 687 35 ATOM N N ALA D 14 . 3.390 9.046 -1.888 1.00 9.58 . 2 688 35 ATOM C CA ALA D 14 . 4.643 9.836 -1.985 1.00 10.00 . 2 689 35 ATOM C C ALA D 14 . 4.495 11.218 -1.377 1.00 10.02 . 2 690 35 ATOM O O ALA D 14 . 5.373 11.718 -0.675 1.00 12.34 . 2 691 35 ATOM C CB ALA D 14 . 5.151 9.884 -3.366 1.00 9.23 . 2 692 36 ATOM N N LEU D 15 . 3.340 11.836 -1.609 1.00 8.93 . 2 693 36 ATOM C CA LEU D 15 . 3.014 13.121 -1.053 1.00 9.97 . 2 694 36 ATOM C C LEU D 15 . 2.968 13.020 0.450 1.00 16.23 . 2 695 36 ATOM O O LEU D 15 . 3.462 13.914 1.142 1.00 11.63 . 2 696 36 ATOM C CB LEU D 15 . 1.719 13.654 -1.641 1.00 9.29 . 2 697 36 ATOM C CG LEU D 15 . 1.771 14.340 -2.979 1.00 10.49 . 2 698 36 ATOM C CD1 LEU D 15 . 0.398 14.483 -3.556 1.00 12.99 . 2 699 36 ATOM C CD2 LEU D 15 . 2.487 15.663 -2.804 1.00 15.87 . 2 700 37 ATOM N N TYR D 16 . 2.313 11.974 0.938 1.00 11.90 . 2 701 37 ATOM C CA TYR D 16 . 2.254 11.791 2.374 1.00 8.84 . 2 702 37 ATOM C C TYR D 16 . 3.662 11.710 3.013 1.00 11.08 . 2 703 37 ATOM O O TYR D 16 . 3.925 12.338 4.014 1.00 10.74 . 2 704 37 ATOM C CB TYR D 16 . 1.409 10.545 2.657 1.00 8.68 . 2 705 37 ATOM C CG TYR D 16 . 1.408 10.201 4.150 1.00 9.93 . 2 706 37 ATOM C CD1 TYR D 16 . 0.611 10.879 5.091 1.00 13.27 . 2 707 37 ATOM C CD2 TYR D 16 . 2.232 9.163 4.535 1.00 10.34 . 2 708 37 ATOM C CE1 TYR D 16 . 0.657 10.554 6.429 1.00 11.61 . 2 709 37 ATOM C CE2 TYR D 16 . 2.284 8.846 5.894 1.00 17.86 . 2 710 37 ATOM C CZ TYR D 16 . 1.518 9.554 6.843 1.00 13.23 . 2 711 37 ATOM O OH TYR D 16 . 1.664 9.081 8.177 1.00 17.80 . 2 712 38 ATOM N N LEU D 17 . 4.478 10.910 2.349 1.00 9.51 . 2 713 38 ATOM C CA LEU D 17 . 5.832 10.719 2.819 1.00 8.94 . 2 714 38 ATOM C C LEU D 17 . 6.672 11.993 2.879 1.00 12.51 . 2 715 38 ATOM O O LEU D 17 . 7.395 12.298 3.853 1.00 13.68 . 2 716 38 ATOM C CB LEU D 17 . 6.573 9.683 1.932 1.00 12.01 . 2 717 38 ATOM C CG LEU D 17 . 7.784 9.141 2.606 1.00 26.75 . 2 718 38 ATOM C CD1 LEU D 17 . 7.274 8.084 3.613 1.00 27.77 . 2 719 38 ATOM C CD2 LEU D 17 . 8.533 8.579 1.435 1.00 36.25 . 2 720 39 ATOM N N VAL D 18 . 6.585 12.773 1.784 1.00 10.21 . 2 721 39 ATOM C CA VAL D 18 . 7.348 14.029 1.661 1.00 8.25 . 2 722 39 ATOM C C VAL D 18 . 6.789 15.099 2.514 1.00 8.01 . 2 723 39 ATOM O O VAL D 18 . 7.560 15.914 3.063 1.00 14.17 . 2 724 39 ATOM C CB VAL D 18 . 7.357 14.409 0.176 1.00 8.24 . 2 725 39 ATOM C CG1 VAL D 18 . 7.683 15.903 0.006 1.00 18.17 . 2 726 39 ATOM C CG2 VAL D 18 . 8.321 13.582 -0.638 1.00 16.22 . 2 727 40 ATOM N N CYS D 19 . 5.469 15.224 2.565 1.00 8.80 . 2 728 40 ATOM C CA CYS D 19 . 4.790 16.327 3.282 1.00 10.89 . 2 729 40 ATOM C C CYS D 19 . 4.550 16.076 4.760 1.00 20.41 . 2 730 40 ATOM O O CYS D 19 . 4.771 17.057 5.513 1.00 17.13 . 2 731 40 ATOM C CB CYS D 19 . 3.540 16.778 2.546 1.00 11.71 . 2 732 40 ATOM S SG CYS D 19 . 3.846 17.363 0.909 1.00 11.30 . 2 733 41 ATOM N N GLY D 20 . 4.108 14.860 5.076 1.00 15.31 . 2 734 41 ATOM C CA GLY D 20 . 3.841 14.553 6.475 1.00 18.10 . 2 735 41 ATOM C C GLY D 20 . 2.815 15.479 7.177 1.00 19.19 . 2 736 41 ATOM O O GLY D 20 . 1.669 15.721 6.770 1.00 18.72 . 2 737 42 ATOM N N GLU D 21 . 3.387 15.976 8.278 1.00 20.01 . 2 738 42 ATOM C CA GLU D 21 . 2.659 16.847 9.244 1.00 23.69 . 2 739 42 ATOM C C GLU D 21 . 2.237 18.138 8.636 1.00 19.09 . 2 740 42 ATOM O O GLU D 21 . 1.246 18.727 9.109 1.00 24.03 . 2 741 42 ATOM C CB GLU D 21 . 3.575 17.120 10.476 1.00 22.76 . 2 742 42 ATOM C CG GLU D 21 . 5.075 17.192 10.046 1.00 53.97 . 2 743 42 ATOM C CD GLU D 21 . 6.099 17.832 10.938 1.00 78.86 . 2 744 42 ATOM O OE1 GLU D 21 . 5.775 18.563 11.863 1.00 73.07 . 2 745 42 ATOM O OE2 GLU D 21 . 7.300 17.568 10.645 1.00 72.74 . 2 746 43 ATOM N N ARG D 22 . 2.952 18.555 7.566 1.00 15.75 2 2 747 43 ATOM C CA ARG D 22 . 2.552 19.835 6.996 1.00 21.02 2 2 748 43 ATOM C C ARG D 22 . 1.231 19.779 6.228 1.00 30.79 2 2 749 43 ATOM O O ARG D 22 . 0.558 20.740 5.955 1.00 22.02 2 2 750 43 ATOM C CB ARG D 22 . 3.613 20.247 5.973 1.00 29.63 2 2 751 43 ATOM C CG ARG D 22 . 5.024 20.325 6.450 1.00 16.81 2 2 752 43 ATOM C CD ARG D 22 . 5.952 20.706 5.309 1.00 32.57 2 2 753 43 ATOM N NE ARG D 22 A 5.584 21.912 4.554 0.50 23.88 2 2 754 43 ATOM N NE ARG D 22 B 6.663 19.518 4.827 0.50 24.77 2 2 755 43 ATOM C CZ ARG D 22 A 6.163 22.431 3.476 0.50 34.85 2 2 756 43 ATOM C CZ ARG D 22 B 7.482 19.684 3.777 0.50 11.98 2 2 757 43 ATOM N NH1 ARG D 22 A 5.819 23.547 2.845 0.50 18.26 2 2 758 43 ATOM N NH1 ARG D 22 B 7.547 20.848 3.124 0.50 20.33 2 2 759 43 ATOM N NH2 ARG D 22 A 7.190 21.770 2.930 0.50 20.80 2 2 760 43 ATOM N NH2 ARG D 22 B 8.196 18.646 3.318 0.50 20.38 2 2 761 44 ATOM N N GLY D 23 . 0.914 18.555 5.836 1.00 17.93 . 2 762 44 ATOM C CA GLY D 23 . -0.237 18.302 4.993 1.00 12.82 . 2 763 44 ATOM C C GLY D 23 . 0.087 18.615 3.514 1.00 11.10 . 2 764 44 ATOM O O GLY D 23 . 1.137 19.102 3.198 1.00 12.49 . 2 765 45 ATOM N N PHE D 24 . -0.903 18.290 2.672 1.00 11.76 . 2 766 45 ATOM C CA PHE D 24 . -0.774 18.497 1.209 1.00 10.21 . 2 767 45 ATOM C C PHE D 24 . -2.127 18.688 0.607 1.00 9.65 . 2 768 45 ATOM O O PHE D 24 . -3.142 18.470 1.204 1.00 12.03 . 2 769 45 ATOM C CB PHE D 24 . 0.000 17.400 0.578 1.00 9.41 . 2 770 45 ATOM C CG PHE D 24 . -0.602 16.046 0.597 1.00 9.89 . 2 771 45 ATOM C CD1 PHE D 24 . -0.280 15.182 1.648 1.00 12.55 . 2 772 45 ATOM C CD2 PHE D 24 . -1.497 15.657 -0.387 1.00 12.14 . 2 773 45 ATOM C CE1 PHE D 24 . -0.863 13.901 1.714 1.00 19.03 . 2 774 45 ATOM C CE2 PHE D 24 . -2.049 14.388 -0.368 1.00 12.53 . 2 775 45 ATOM C CZ PHE D 24 . -1.737 13.486 0.692 1.00 14.23 . 2 776 46 ATOM N N PHE D 25 . -2.070 19.069 -0.693 1.00 8.89 1 2 777 46 ATOM C CA PHE D 25 . -3.285 19.185 -1.469 1.00 10.03 1 2 778 46 ATOM C C PHE D 25 . -3.021 18.326 -2.724 1.00 9.84 1 2 779 46 ATOM O O PHE D 25 . -1.918 18.362 -3.216 1.00 12.46 1 2 780 46 ATOM C CB PHE D 25 . -3.686 20.613 -1.925 1.00 10.32 1 2 781 46 ATOM C CG PHE D 25 . -2.567 21.455 -2.479 1.00 14.41 1 2 782 46 ATOM C CD1 PHE D 25 . -2.435 21.546 -3.850 1.00 20.47 1 2 783 46 ATOM C CD2 PHE D 25 . -1.647 22.070 -1.651 1.00 14.83 1 2 784 46 ATOM C CE1 PHE D 25 . -1.470 22.321 -4.476 1.00 13.89 1 2 785 46 ATOM C CE2 PHE D 25 . -0.608 22.775 -2.271 1.00 20.12 1 2 786 46 ATOM C CZ PHE D 25 . -0.558 22.880 -3.660 1.00 13.72 1 2 787 47 ATOM N N TYR D 26 . -3.962 17.546 -3.192 1.00 10.77 . 2 788 47 ATOM C CA TYR D 26 . -3.915 16.723 -4.366 1.00 8.24 . 2 789 47 ATOM C C TYR D 26 . -5.013 17.222 -5.272 1.00 11.68 . 2 790 47 ATOM O O TYR D 26 . -6.209 17.040 -5.011 1.00 12.49 . 2 791 47 ATOM C CB TYR D 26 . -4.090 15.233 -4.010 1.00 12.91 . 2 792 47 ATOM C CG TYR D 26 . -4.159 14.291 -5.196 1.00 13.37 . 2 793 47 ATOM C CD1 TYR D 26 . -5.379 13.599 -5.455 1.00 12.94 . 2 794 47 ATOM C CD2 TYR D 26 . -3.138 14.227 -6.110 1.00 12.82 . 2 795 47 ATOM C CE1 TYR D 26 . -5.491 12.770 -6.582 1.00 18.45 . 2 796 47 ATOM C CE2 TYR D 26 . -3.289 13.401 -7.216 1.00 14.97 . 2 797 47 ATOM C CZ TYR D 26 . -4.390 12.679 -7.390 1.00 16.87 . 2 798 47 ATOM O OH TYR D 26 . -4.411 11.849 -8.508 1.00 19.99 . 2 799 48 ATOM N N THR D 27 . -4.639 17.933 -6.342 1.00 10.07 . 2 800 48 ATOM C CA THR D 27 . -5.563 18.555 -7.264 1.00 15.24 . 2 801 48 ATOM C C THR D 27 . -5.254 18.120 -8.704 1.00 16.10 . 2 802 48 ATOM O O THR D 27 . -4.545 18.821 -9.404 1.00 18.07 . 2 803 48 ATOM C CB THR D 27 . -5.536 20.114 -7.048 1.00 16.40 . 2 804 48 ATOM O OG1 THR D 27 . -4.178 20.585 -6.974 1.00 19.93 . 2 805 48 ATOM C CG2 THR D 27 . -6.181 20.408 -5.709 1.00 16.74 . 2 806 49 ATOM N N PRO D 28 . -5.766 17.035 -9.149 1.00 11.98 . 2 807 49 ATOM C CA PRO D 28 . -5.571 16.537 -10.477 1.00 13.55 . 2 808 49 ATOM C C PRO D 28 . -6.105 17.452 -11.585 1.00 21.64 . 2 809 49 ATOM O O PRO D 28 . -5.471 17.453 -12.635 1.00 24.41 . 2 810 49 ATOM C CB PRO D 28 . -6.192 15.163 -10.479 1.00 21.77 . 2 811 49 ATOM C CG PRO D 28 . -6.813 14.874 -9.135 1.00 18.60 . 2 812 49 ATOM C CD PRO D 28 . -6.687 16.109 -8.343 1.00 11.54 . 2 813 50 ATOM N N LYS D 29 . -7.103 18.249 -11.346 1.00 18.85 2 2 814 50 ATOM C CA LYS D 29 . -7.647 19.148 -12.397 1.00 21.86 2 2 815 50 ATOM C C LYS D 29 . -6.782 20.313 -12.719 1.00 25.32 2 2 816 50 ATOM O O LYS D 29 . -6.944 20.988 -13.739 1.00 28.67 2 2 817 50 ATOM C CB LYS D 29 . -9.020 19.689 -11.971 1.00 37.73 2 2 818 50 ATOM C CG LYS D 29 A -10.118 18.678 -12.365 0.50 26.24 2 2 819 50 ATOM C CG LYS D 29 B -9.869 20.535 -12.933 0.50 51.60 2 2 820 50 ATOM C CD LYS D 29 A -11.261 18.659 -11.369 0.50 25.69 2 2 821 50 ATOM C CD LYS D 29 B -11.094 21.211 -12.318 0.50 26.73 2 2 822 50 ATOM C CE LYS D 29 A -12.315 17.615 -11.670 0.50 22.42 2 2 823 50 ATOM C CE LYS D 29 B -12.076 21.723 -13.345 0.50 41.26 2 2 824 50 ATOM N NZ LYS D 29 A -13.648 18.108 -11.182 0.50 39.07 2 2 825 50 ATOM N NZ LYS D 29 B -13.280 22.348 -12.731 0.50 38.89 2 2 826 51 ATOM N N ALA D 30 . -5.874 20.552 -11.809 1.00 17.54 . 2 827 51 ATOM C CA ALA D 30 . -5.022 21.709 -11.876 1.00 15.58 . 2 828 51 ATOM C C ALA D 30 . -3.942 21.534 -12.910 1.00 35.26 . 2 829 51 ATOM O O ALA D 30 . -3.347 20.451 -13.025 1.00 37.09 . 2 830 51 ATOM C CB ALA D 30 . -4.392 21.978 -10.527 1.00 32.86 . 2 831 51 ATOM O OXT ALA D 30 . -3.822 22.597 -13.538 1.00 43.22 . 2 832 #51 # TER . . ALA D 30 . . . . . . . 2 833 . HETA ZN ZN ZN . 1 . -0.002 -0.004 7.891 0.33 10.40 . 5 834 . HETA ZN ZN ZN . 2 . 0.000 0.000 -8.039 0.33 11.00 . 5 835 . HETA O O HOH . 18 . 1.208 0.917 -0.239 1.00 44.11 . 6 836 . HETA O O HOH . 19 . 26.674 0.029 0.118 1.00 64.26 . 6 837 . HETA O O HOH . 11 . 13.443 19.181 0.629 1.00 37.18 . 6 838 . HETA O O HOH . 12 . 8.897 22.662 0.833 0.50 72.59 . 6 839 . HETA O O HOH . 13 . 5.430 4.632 0.353 0.50 68.27 . 6 840 . HETA O O HOH . 14 . -9.600 22.800 0.340 1.00 86.30 . 6 841 . HETA O O HOH . 21 . -11.312 20.399 0.771 1.00 76.27 . 6 842 . HETA O O HOH . 22 . 10.779 23.846 1.400 0.50 44.66 . 6 843 . HETA O O HOH . 15 . 14.910 22.149 0.107 1.00 64.34 . 6 844 . HETA O O HOH . 41 . 3.208 6.718 2.188 1.00 44.14 . 6 845 . HETA O O HOH . 42 . 15.228 18.988 2.773 1.00 47.95 . 6 846 . HETA O O HOH . 51 . 1.948 1.415 2.000 1.00 83.31 . 6 847 . HETA O O HOH . 52 . -12.203 23.328 2.558 0.50 53.25 . 6 848 . HETA O O HOH . 61 . 3.289 3.437 2.898 1.00 29.40 . 6 849 . HETA O O HOH . 62 . -0.463 3.085 2.990 1.00 35.04 . 6 850 . HETA O O HOH . 63 . 10.311 22.834 3.121 0.50 53.93 . 6 851 . HETA O O HOH . 64 . 10.183 24.198 3.002 0.50 47.80 . 6 852 . HETA O O HOH . 65 . 23.650 0.900 3.000 1.00 86.30 . 6 853 . HETA O O HOH . 71 . 8.256 18.783 3.330 0.50 14.13 . 6 854 . HETA O O HOH . 72 . 0.000 0.000 2.721 0.33 78.41 . 6 855 . HETA O O HOH . 73 . -5.500 23.300 3.200 1.00 76.30 . 6 856 . HETA O O HOH . 74 . -10.414 20.888 3.177 1.00 46.17 . 6 857 . HETA O O HOH . 75 . 5.786 4.688 3.296 1.00 79.24 . 6 858 . HETA O O HOH . 76 . 12.041 23.097 3.478 0.50 31.09 . 6 859 . HETA O O HOH . 101 . -9.400 22.600 4.900 0.50 52.19 . 6 860 . HETA O O HOH . 91 . 9.781 13.999 4.347 1.00 38.00 . 6 861 . HETA O O HOH . 92 . 14.487 19.051 4.963 0.50 47.26 . 6 862 . HETA O O HOH . 94 . 24.800 2.000 4.680 1.00 50.76 . 6 863 . HETA O O HOH . 95 . 1.700 14.430 4.490 1.00 60.70 . 6 864 . HETA O O HOH . 111 . -7.624 16.101 5.527 1.00 25.99 . 6 865 . HETA O O HOH . 113 . 4.071 5.888 5.145 1.00 60.78 . 6 866 . HETA O O HOH . 112 . 12.744 23.426 5.604 0.50 40.09 . 6 867 . HETA O O HOH . 115 . 10.354 21.084 4.829 0.50 33.95 . 6 868 . HETA O O HOH . 116 . 12.369 21.475 5.162 0.50 61.18 . 6 869 . HETA O O HOH . 122 . -9.100 20.600 6.100 0.50 60.00 . 6 870 . HETA O O HOH . 123 . -8.768 19.973 5.675 0.50 51.16 . 6 871 . HETA O O HOH . 131 . 13.100 13.724 6.029 1.00 21.23 . 6 872 . HETA O O HOH . 132 . -7.991 22.590 6.582 0.50 57.20 . 6 873 . HETA O O HOH . 133 . -12.272 21.574 6.100 1.00 55.48 . 6 874 . HETA O O HOH . 141 . -2.652 21.385 6.534 1.00 64.51 . 6 875 . HETA O O HOH . 142 . 25.212 3.031 6.890 1.00 49.58 . 6 876 . HETA O O HOH . 143 . 10.600 10.100 6.800 0.50 50.00 . 6 877 . HETA O O HOH . 146 . 11.191 23.508 6.621 0.50 37.26 . 6 878 . HETA O O HOH . 151 . 14.528 16.192 7.070 1.00 51.29 . 6 879 . HETA O O HOH . 152 . 1.492 23.231 6.892 0.50 27.00 . 6 880 . HETA O O HOH . 155 . 14.502 18.882 6.980 0.50 59.76 . 6 881 . HETA O O HOH . 156 . -9.484 23.456 7.067 0.50 41.28 . 6 882 . HETA O O HOH . 161 . 1.228 4.480 7.603 1.00 34.42 . 6 883 . HETA O O HOH . 162 . 0.172 22.959 7.609 0.50 29.31 . 6 884 . HETA O O HOH . 164 . 10.079 20.626 8.067 0.52 33.28 . 6 885 . HETA O O HOH . 144 . 8.276 22.353 6.634 0.50 71.16 . 6 886 . HETA O O HOH . 145 . 11.200 20.200 6.480 0.50 43.34 . 6 887 . HETA O O HOH . 147 . 9.467 21.709 6.550 0.50 60.52 . 6 888 . HETA O O HOH . 165 . 12.911 19.857 7.882 0.50 41.83 . 6 889 . HETA O O HOH . 166 . 5.794 10.580 7.551 0.50 18.82 . 6 890 . HETA O O HOH . 171 . -3.193 10.008 8.356 1.00 20.33 . 6 891 . HETA O O HOH . 172 . 3.540 5.186 7.514 1.00 50.94 . 6 892 . HETA O O HOH . 173 . -2.600 23.100 8.100 0.50 37.93 . 6 893 . HETA O O HOH . 174 . 24.906 0.400 8.400 1.00 59.59 . 6 894 . HETA O O HOH . 175 . 22.962 4.308 7.971 1.00 75.46 . 6 895 . HETA O O HOH . 181 . 3.162 12.350 8.534 1.00 60.02 . 6 896 . HETA O O HOH . 182 . 6.986 23.533 8.608 0.50 42.86 . 6 897 . HETA O O HOH . 183 . 7.747 22.514 8.736 0.50 51.31 . 6 898 . HETA O O HOH . 184 . 11.350 23.300 9.170 1.00 50.61 . 6 899 . HETA O O HOH . 185 . 13.640 22.500 8.400 1.00 61.09 . 6 900 . HETA O O HOH . 186 . 5.402 7.037 8.018 1.00 76.30 . 6 901 . HETA O O HOH . 191 . -9.443 20.240 8.418 0.50 46.63 . 6 902 . HETA O O HOH . 193 . 21.200 5.800 9.000 1.00 46.66 . 6 903 . HETA O O HOH . 194 . -0.559 20.337 9.227 0.50 31.04 . 6 904 . HETA O O HOH . 201 . -0.074 1.535 9.452 1.00 25.97 . 6 905 . HETA O O HOH . 202 . 18.617 13.600 9.207 1.00 29.22 . 6 906 . HETA O O HOH . 203 . 0.475 13.399 9.000 1.00 61.33 . 6 907 . HETA O O HOH . 204 . 2.956 7.356 9.255 1.00 37.48 . 6 908 . HETA O O HOH . 205 . 11.907 19.705 9.066 0.50 35.59 . 6 909 . HETA O O HOH . 206 . 16.094 16.073 9.932 1.00 48.31 . 6 910 . HETA O O HOH . 207 . -8.473 18.398 9.204 0.50 34.10 . 6 911 . HETA O O HOH . 208 . 13.482 17.840 9.054 1.00 66.41 . 6 912 . HETA O O HOH . 209 . 4.832 22.586 10.697 0.50 41.13 . 6 913 . HETA O O HOH . 211 . 4.499 3.274 9.801 1.00 21.36 . 6 914 . HETA O O HOH . 212 . 9.900 19.400 10.176 1.00 57.45 . 6 915 . HETA O O HOH . 213 . -9.814 18.858 10.172 0.50 36.40 . 6 916 . HETA O O HOH . 214 . 8.300 21.900 9.770 0.50 62.82 . 6 917 . HETA O O HOH . 215 . 5.531 14.046 9.251 1.00 53.12 . 6 918 . HETA O O HOH . 216 . 0.500 21.500 9.739 0.50 40.73 . 6 919 . HETA O O HOH . 217 . 24.500 1.839 10.261 0.50 44.08 . 6 920 . HETA O O HOH . 218 . 14.403 20.407 9.881 0.25 62.98 . 6 921 . HETA O O HOH . 219 . -9.503 22.800 10.020 0.50 40.98 . 6 922 . HETA O O HOH . 221 . -5.367 9.301 10.390 1.00 29.29 . 6 923 . HETA O O HOH . 222 . 5.099 10.014 10.625 1.00 39.93 . 6 924 . HETA O O HOH . 223 . 3.402 22.242 10.235 0.50 38.69 . 6 925 . HETA O O HOH . 224 . 0.786 10.457 10.424 0.50 27.11 . 6 926 . HETA O O HOH . 225 . 7.099 20.641 10.117 0.50 45.52 . 6 927 . HETA O O HOH . 226 . 1.327 5.583 11.052 0.50 56.24 . 6 928 . HETA O O HOH . 227 . -11.769 21.611 10.650 0.50 56.71 . 6 929 . HETA O O HOH . 228 . -9.990 20.281 10.186 0.50 56.19 . 6 930 . HETA O O HOH . 231 . -7.077 17.022 11.114 1.00 24.63 . 6 931 . HETA O O HOH . 232 . 10.114 17.143 11.048 1.00 38.47 . 6 932 . HETA O O HOH . 233 . 13.122 21.921 10.724 0.50 29.51 . 6 933 . HETA O O HOH . 234 . -8.631 22.492 11.840 0.50 43.99 . 6 934 . HETA O O HOH . 235 . 24.000 4.400 11.200 1.00 63.61 . 6 935 . HETA O O HOH . 241 . 0.397 4.490 11.763 0.50 23.04 . 6 936 . HETA O O HOH . 242 . 20.200 6.301 11.100 1.00 62.49 . 6 937 . HETA O O HOH . 243 . -6.059 22.694 11.492 1.00 61.96 . 6 938 . HETA O O HOH . 244 . 2.400 0.700 11.139 1.00 63.37 . 6 939 . HETA O O HOH . 245 . 1.431 8.001 10.900 1.00 61.63 . 6 940 . HETA O O HOH . 246 . 0.589 13.731 11.296 0.50 60.20 . 6 941 . HETA O O HOH . 247 . -0.216 11.635 11.240 0.50 52.12 . 6 942 . HETA O O HOH . 249 . 3.575 13.150 11.256 0.50 53.19 . 6 943 . HETA O O HOH . 251 . -0.023 -0.033 11.206 0.33 21.05 . 6 944 . HETA O O HOH . 252 . 3.725 4.937 12.004 1.00 60.07 . 6 945 . HETA O O HOH . 253 . 9.246 23.287 11.503 1.00 45.58 . 6 946 . HETA O O HOH . 254 . -5.435 20.514 11.630 1.00 51.70 . 6 947 . HETA O O HOH . 255 . 13.713 17.818 11.963 1.00 66.30 . 6 948 . HETA O O HOH . 256 . 16.125 12.139 12.240 1.00 50.03 . 6 949 . HETA O O HOH . 257 . 12.904 20.420 11.491 0.50 30.82 . 6 950 . HETA O O HOH . 258 . 22.345 2.177 11.300 1.00 53.69 . 6 951 . HETA O O HOH . 261 . -1.821 8.684 12.044 1.00 36.04 . 6 952 . HETA O O HOH . 262 . 2.938 2.622 12.785 1.00 45.76 . 6 953 . HETA O O HOH . 263 . 3.200 8.800 12.200 1.00 58.95 . 6 954 . HETA O O HOH . 271 . 6.250 11.753 12.889 1.00 50.22 . 6 955 . HETA O O HOH . 272 . 12.623 23.254 12.208 0.50 36.01 . 6 956 . HETA O O HOH . 273 . 6.083 21.437 12.952 0.50 45.78 . 6 957 . HETA O O HOH . 274 . 15.629 16.552 13.704 1.00 54.02 . 6 958 . HETA O O HOH . 275 . 4.207 21.400 12.867 0.50 42.63 . 6 959 . HETA O O HOH . 276 . 1.400 10.000 13.205 1.00 62.38 . 6 960 . HETA O O HOH . 281 . -1.805 14.585 13.563 1.00 36.72 . 6 961 . HETA O O HOH . 282 . 10.681 15.953 13.460 1.00 37.62 . 6 962 . HETA O O HOH . 283 . 3.526 17.510 13.393 0.50 58.59 . 6 963 . HETA O O HOH . 284 . 4.989 14.660 13.137 1.00 52.11 . 6 964 . HETA O O HOH . 285 . -3.059 10.929 12.998 0.50 54.91 . 6 965 . HETA O O HOH . 286 . -8.655 24.051 2.000 1.00 56.40 . 6 966 . HETA O O HOH . 287 . 17.589 14.886 12.994 0.50 46.92 . 6 967 . HETA O O HOH . 288 . -2.700 22.200 12.300 1.00 69.61 . 6 968 . HETA O O HOH . 289 . -7.400 20.900 13.300 1.00 82.49 . 6 969 . HETA O O HOH . 291 . 7.840 13.593 13.240 1.00 36.77 . 6 970 . HETA O O HOH . 277 . 8.436 16.103 13.124 0.50 66.40 . 6 971 . HETA O O HOH . 292 . 20.767 2.758 14.127 0.50 49.50 . 6 972 . HETA O O HOH . 278 . 19.461 3.175 13.236 0.50 43.30 . 6 973 . HETA O O HOH . 293 . 10.600 21.200 12.800 1.00 65.41 . 6 974 . HETA O O HOH . 294 . 17.091 12.037 14.424 1.00 66.30 . 6 975 . HETA O O HOH . 295 . 26.230 1.151 12.982 0.50 42.97 . 6 976 . HETA O O HOH . 296 . 1.000 16.700 13.200 1.00 45.00 . 6 977 . HETA O O HOH . 297 . -1.841 2.626 14.104 1.00 47.47 . 6 978 . HETA O O HOH . 298 . 8.200 19.886 13.338 1.00 59.62 . 6 979 . HETA O O HOH . 299 . 3.947 18.704 13.926 0.50 87.22 . 6 980 . HETA O O HOH . 301 . 3.000 8.250 14.500 1.00 39.38 . 6 981 . HETA O O HOH . 306 . 23.669 1.157 13.223 1.00 49.56 . 6 982 . HETA O O HOH . 307 . 6.706 17.656 14.200 1.00 62.44 . 6 983 . HETA O O HOH . 308 . -10.436 21.800 14.703 1.00 82.89 . 6 984 . HETA O O HOH . 302 . 21.660 8.100 14.400 1.00 78.85 . 6 985 . HETA O O HOH . 303 . 16.002 14.165 14.204 0.50 36.21 . 6 986 . HETA O O HOH . 311 . 18.624 9.971 14.472 1.00 68.09 . 6 987 . HETA O O HOH . 312 . 12.345 18.363 14.320 1.00 61.52 . 6 988 . HETA O O HOH . 314 . 15.375 13.331 15.234 0.50 38.87 . 6 989 . HETA O O HOH . 315 . 8.900 16.074 15.111 0.50 56.02 . 6 990 . HETA O O HOH . 316 . -8.811 19.800 14.800 1.00 84.33 . 6 991 . HETA O O HOH . 319 . 9.800 20.500 15.000 0.50 37.74 . 6 992 . HETA O O HOH . 321 . -0.629 5.214 14.504 1.00 52.63 . 6 993 . HETA O O HOH . 305 . 0.063 7.371 13.477 0.50 44.43 . 6 994 . HETA O O HOH . 322 . 4.331 21.351 15.200 1.00 48.37 . 6 995 . HETA O O HOH . 324 . 20.471 6.314 15.326 0.50 42.47 . 6 996 . HETA O O HOH . 325 . 15.956 10.347 15.577 1.00 73.09 . 6 997 . HETA O O HOH . 326 . 4.166 16.122 15.117 1.00 64.59 . 6 998 . HETA O O HOH . 331 . -3.496 10.462 15.323 1.00 41.57 . 6 999 . HETA O O HOH . 333 . 22.179 1.588 16.322 1.00 60.14 . 6 1000 . HETA O O HOH . 334 . 7.227 21.575 16.034 1.00 79.51 . 6 1001 . HETA O O HOH . 335 . 24.987 3.024 15.000 0.50 77.50 . 6 1002 . HETA O O HOH . 341 . 0.000 0.000 15.940 0.33 48.19 . 6 1003 . HETA O O HOH . 342 . 2.058 1.124 15.886 0.50 57.48 . 6 1004 . HETA O O HOH . 343 . -1.885 13.663 16.148 1.00 61.43 . 6 1005 . HETA O O HOH . 344 . -3.119 22.865 15.776 1.00 59.24 . 6 1006 . HETA O O HOH . 345 . 19.200 4.000 16.256 1.00 52.18 . 6 1007 . HETA O O HOH . 346 . 14.044 21.773 15.730 0.50 35.08 . 6 1008 . HETA O O HOH . 347 . 1.900 3.400 16.729 1.00 42.63 . 6 1009 . HETA O O HOH . 349 . 14.400 17.800 15.886 0.50 52.96 . 6 1010 . HETA O O HOH . 336 . 13.700 15.600 15.000 1.00 65.01 . 6 1011 . HETA O O HOH . 351 . 2.100 6.200 15.800 1.00 73.63 . 6 1012 . HETA O O HOH . 352 . 13.105 18.675 16.692 0.50 57.75 . 6 1013 . HETA O O HOH . 355 . 5.384 1.947 16.328 1.00 52.83 . 6 1014 . HETA O O HOH . 356 . 19.387 1.649 16.538 1.00 38.74 . 6 1015 . HETA O O HOH . 357 . 6.570 18.429 16.505 1.00 50.65 . 6 1016 . HETA O O HOH . 358 . -11.760 21.100 16.700 0.50 40.14 . 6 1017 . HETA O O HOH . 359 . 18.269 7.536 16.565 1.00 60.44 . 6 1018 . HETA O O HOH . 350 . 16.961 12.601 17.169 1.00 81.43 . 6 1019 . HETA O O HOH . 354 . 19.266 10.576 17.790 1.00 63.02 . 6 1020 . HETA O O HOH . 361 . -2.564 5.638 17.137 1.00 48.33 . 6 1021 . HETA O O HOH . 362 . -3.814 12.169 17.184 1.00 40.38 . 6 1022 . HETA O O HOH . 363 . 21.336 8.539 16.849 1.00 46.39 . 6 1023 . HETA O O HOH . 364 . 11.361 23.312 16.935 1.00 56.56 . 6 1024 . HETA O O HOH . 365 . 11.482 20.115 16.180 0.50 36.42 . 6 1025 . HETA O O HOH . 366 . 10.431 19.608 16.704 0.50 61.59 . 6 1026 . HETA O O HOH . 367 . -0.459 10.100 16.800 1.00 96.03 . 6 1027 . HETA O O HOH . 368 . -5.600 22.740 16.755 0.50 60.98 . 6 1028 . HETA O O HOH . 369 . 22.701 4.882 16.533 0.50 59.04 . 6 1029 . HETA O O HOH . 360 . -0.559 7.125 16.712 1.00 55.39 . 6 1030 . HETA O O HOH . 370 . 22.349 3.895 16.628 0.50 44.55 . 6 1031 . HETA O O HOH . 379 . 24.254 2.529 17.221 0.50 64.98 . 6 1032 . HETA O O HOH . 371 . -8.270 20.622 17.537 0.50 29.13 . 6 1033 . HETA O O HOH . 376 . -7.614 21.771 17.400 0.50 39.65 . 6 1034 . HETA O O HOH . 372 . 17.313 15.074 17.581 1.00 53.72 . 6 1035 . HETA O O HOH . 374 . -1.700 21.227 17.206 1.00 50.32 . 6 1036 . HETA O O HOH . 375 . 16.509 9.562 17.812 1.00 54.16 . 6 1037 . HETA O O HOH . 377 . -7.800 16.300 17.668 1.00 75.77 . 6 1038 . HETA O O HOH . 381 . 4.677 20.377 17.882 1.00 49.25 . 6 1039 . HETA O O HOH . 382 . 17.535 3.747 17.792 1.00 51.88 . 6 1040 . HETA O O HOH . 383 . -2.265 8.874 17.970 1.00 48.81 . 6 1041 . HETA O O HOH . 386 . -8.894 18.338 17.943 1.00 51.71 . 6 1042 . HETA O O HOH . 387 . 0.500 3.000 18.600 0.50 35.00 . 6 1043 . HETA O O HOH . 388 . 6.000 4.100 17.800 1.00 50.00 . 6 1044 . HETA O O HOH . 390 . 2.700 3.900 19.000 0.50 40.00 . 6 1045 . HETA O O HOH . 391 . 2.992 5.257 18.400 0.50 40.00 . 6 1046 . HETA O O HOH . 389 . 22.320 6.616 18.376 1.00 76.30 . 6 1047 . HETA O O HOH . 378 . 14.300 15.147 17.400 0.50 41.41 . 6 1048 . HETA O O HOH . 392 . 12.379 14.000 18.485 1.00 69.21 . 6 1049 . HETA O O HOH . 394 . 26.585 1.034 18.302 1.00 72.39 . 6 1050 . HETA O O HOH . 395 . 15.048 0.586 18.649 0.50 27.91 . 6 1051 . HETA O O HOH . 396 . 24.664 3.165 18.640 0.50 55.98 . 6 1052 . HETA O O HOH . 397 . 16.000 6.400 18.500 1.00 75.03 . 6 1053 . HETA O O HOH . 401 . -4.837 15.671 19.009 1.00 33.67 . 6 1054 . HETA O O HOH . 402 . -1.199 22.838 19.138 1.00 36.10 . 6 1055 . HETA O O HOH . 403 . 1.686 21.194 18.890 1.00 36.62 . 6 1056 . HETA O O HOH . 404 . 7.587 19.898 18.900 1.00 74.10 . 6 1057 . HETA O O HOH . 405 . 23.636 0.400 18.433 0.50 38.58 . 6 1058 . HETA O O HOH . 407 . 7.200 0.000 19.364 1.00 80.00 . 6 1059 . HETA O O HOH . 408 . 12.325 20.187 18.584 1.00 76.30 . 6 1060 . HETA O O HOH . 409 . 8.868 21.918 18.717 1.00 88.44 . 6 1061 . HETA O O HOH . 411 . -5.300 12.855 19.148 1.00 51.00 . 6 1062 . HETA O O HOH . 412 . 4.000 0.889 19.161 1.00 56.19 . 6 1063 . HETA O O HOH . 413 . 11.500 16.200 18.500 1.00 54.59 . 6 1064 . HETA O O HOH . 414 . 15.033 14.600 19.135 0.50 40.58 . 6 1065 . HETA O O HOH . 415 . 16.700 11.300 19.500 0.50 53.18 . 6 1066 . HETA O O HOH . 421 . 4.304 23.913 8.300 1.00 56.36 . 6 1067 . HETA O O HOH . 422 . 17.595 8.307 19.856 1.00 43.95 . 6 1068 . HETA O O HOH . 423 . 8.460 17.052 19.897 1.00 58.87 . 6 1069 . HETA O O HOH . 424 . 11.600 18.400 20.000 1.00 60.00 . 6 1070 . HETA O O HOH . 425 . -9.409 23.116 19.633 1.00 66.30 . 6 1071 . HETA O O HOH . 428 . 7.200 3.000 19.668 1.00 79.22 . 6 1072 . HETA O O HOH . 429 . 21.000 4.000 19.956 1.00 59.41 . 6 1073 . HETA O O HOH . 420 . -0.800 4.800 19.700 1.00 50.00 . 6 1074 . HETA O O HOH . 431 . 13.592 4.017 20.054 1.00 43.20 . 6 1075 . HETA O O HOH . 432 . -0.400 2.600 20.000 0.50 40.00 . 6 1076 . HETA O O HOH . 433 . 19.480 6.217 19.797 1.00 62.99 . 6 1077 . HETA O O HOH . 435 . 20.876 1.574 20.116 0.50 41.62 . 6 1078 . HETA O O HOH . 437 . 18.870 3.203 20.295 1.00 65.25 . 6 1079 . HETA O O HOH . 438 . 22.043 8.448 20.602 0.50 38.02 . 6 1080 . HETA O O HOH . 439 . 15.420 7.740 20.813 1.00 61.77 . 6 1081 . HETA O O HOH . 441 . 14.400 19.900 20.800 1.00 46.45 . 6 1082 . HETA O O HOH . 442 . 8.900 4.300 20.900 1.00 66.62 . 6 1083 . HETA O O HOH . 443 . 12.900 7.700 20.600 1.00 50.81 . 6 1084 . HETA O O HOH . 444 . 23.373 3.907 20.784 0.50 37.81 . 6 1085 . HETA O O HOH . 445 . 22.600 5.200 21.000 0.50 50.00 . 6 1086 . HETA O O HOH . 446 . 11.000 20.300 21.100 0.50 50.00 . 6 1087 . HETA O O HOH . 447 . 3.848 22.050 20.436 1.00 73.68 . 6 1088 . HETA O O HOH . 448 . 15.900 13.400 20.500 0.50 37.02 . 6 1089 . HETA O O HOH . 449 . 15.000 15.900 20.409 0.50 51.72 . 6 1090 . HETA O O HOH . 451 . -5.648 12.110 21.371 1.00 36.62 . 6 1091 . HETA O O HOH . 453 . -3.499 9.530 21.143 1.00 58.40 . 6 1092 . HETA O O HOH . 452 . 11.455 5.672 21.400 0.50 45.30 . 6 1093 . HETA O O HOH . 455 . 19.300 11.200 21.251 1.00 93.71 . 6 1094 . HETA O O HOH . 456 . 12.867 15.311 21.383 1.00 104.59 . 6 1095 . HETA O O HOH . 450 . 16.200 18.500 20.516 0.50 57.42 . 6 1096 . HETA O O HOH . 459 . 17.900 14.200 21.400 0.50 54.11 . 6 1097 . HETA O O HOH . 461 . -2.438 17.554 21.488 1.00 27.54 . 6 1098 . HETA O O HOH . 462 . 2.426 2.789 21.667 0.50 37.21 . 6 1099 . HETA O O HOH . 473 . 5.591 3.514 22.644 1.00 66.58 . 6 1100 . HETA O O HOH . 474 . 21.490 9.784 21.789 0.50 37.24 . 6 1101 . HETA O O HOH . 475 . 22.459 7.099 21.906 0.50 54.11 . 6 1102 . HETA O O HOH . 476 . 23.362 5.246 22.116 0.50 53.14 . 6 1103 . HETA O O HOH . 477 . 10.026 5.995 22.154 0.50 36.85 . 6 1104 . HETA O O HOH . 481 . 16.230 16.756 22.900 1.00 51.60 . 6 1105 . HETA O O HOH . 482 . 7.950 1.500 22.400 1.00 74.32 . 6 1106 . HETA O O HOH . 484 . 0.000 0.000 22.203 0.33 26.53 . 6 1107 . HETA O O HOH . 485 . 6.000 0.331 22.809 1.00 81.99 . 6 1108 . HETA O O HOH . 486 . 2.400 1.900 22.950 0.50 53.75 . 6 1109 . HETA O O HOH . 487 . 16.826 9.360 22.915 1.00 64.50 . 6 1110 . HETA O O HOH . 488 . 10.028 0.600 22.667 1.00 50.88 . 6 1111 . HETA O O HOH . 491 . 1.801 22.097 22.791 1.00 33.66 . 6 1112 . HETA O O HOH . 492 . -2.158 10.172 22.900 1.00 34.73 . 6 1113 . HETA O O HOH . 493 . 8.566 22.210 23.275 1.00 52.52 . 6 1114 . HETA O O HOH . 494 . 19.041 7.317 22.965 1.00 45.49 . 6 1115 . HETA O O HOH . 496 . 13.154 17.896 23.121 0.50 58.99 . 6 1116 . HETA O O HOH . 497 . 25.120 2.792 23.670 1.00 49.60 . 6 1117 . HETA O O HOH . 498 . 0.848 2.630 23.300 0.50 51.96 . 6 1118 . HETA O O HOH . 501 . 12.799 4.914 23.300 1.00 45.19 . 6 1119 . HETA O O HOH . 502 . 14.100 1.511 23.000 1.00 54.91 . 6 1120 . HETA O O HOH . 503 . 18.000 5.200 23.400 0.50 40.00 . 6 1121 . HETA O O HOH . 504 . 20.460 5.246 23.195 0.50 42.74 . 6 1122 . HETA O O HOH . 505 . 18.500 13.238 23.926 0.50 60.34 . 6 1123 . HETA O O HOH . 506 . 9.469 4.007 23.263 0.50 65.39 . 6 1124 . HETA O O HOH . 511 . 3.330 4.805 23.757 1.00 24.03 . 6 1125 . HETA O O HOH . 512 . -6.414 11.027 24.091 1.00 36.40 . 6 1126 . HETA O O HOH . 514 . -1.798 3.543 24.064 1.00 80.64 . 6 1127 . HETA O O HOH . 513 . 1.468 0.225 24.184 1.00 35.46 . 6 1128 . HETA O O HOH . 515 . -12.014 22.141 24.296 1.00 66.63 . 6 1129 . HETA O O HOH . 516 . 13.052 19.509 23.128 0.50 62.84 . 6 1130 . HETA O O HOH . 517 . -9.519 22.726 24.412 1.00 71.89 . 6 1131 . HETA O O HOH . 521 . 9.900 22.890 25.259 1.00 65.26 . 6 1132 . HETA O O HOH . 522 . 16.495 17.126 26.000 1.00 40.00 . 6 1133 . HETA O O HOH . 524 . 21.700 5.400 24.514 0.50 50.22 . 6 1134 . HETA O O HOH . 525 . 6.642 20.679 24.898 1.00 58.56 . 6 1135 . HETA O O HOH . 526 . 20.692 8.311 24.457 0.50 48.03 . 6 1136 . HETA O O HOH . 531 . -1.763 20.077 25.007 1.00 21.36 . 6 1137 . HETA O O HOH . 532 . -8.670 18.367 25.265 1.00 27.41 . 6 1138 . HETA O O HOH . 533 . 7.700 4.223 25.055 1.00 33.74 . 6 1139 . HETA O O HOH . 535 . 19.581 11.070 25.093 1.00 65.09 . 6 1140 . HETA O O HOH . 536 . -2.718 10.300 25.150 1.00 73.39 . 6 1141 . HETA O O HOH . 537 . 22.450 8.700 25.159 0.50 48.15 . 6 1142 . HETA O O HOH . 541 . -1.293 22.963 25.513 1.00 29.91 . 6 1143 . HETA O O HOH . 542 . 12.210 21.699 25.848 0.50 44.27 . 6 1144 . HETA O O HOH . 527 . 11.500 21.600 24.157 0.50 70.69 . 6 1145 . HETA O O HOH . 544 . 25.803 0.095 26.600 1.00 56.59 . 6 1146 . HETA O O HOH . 545 . 23.392 1.295 25.732 1.00 48.54 . 6 1147 . HETA O O HOH . 546 . 12.194 3.114 25.000 1.00 76.30 . 6 1148 . HETA O O HOH . 551 . 4.708 1.340 26.039 1.00 30.59 . 6 1149 . HETA O O HOH . 552 . 14.388 19.737 25.636 1.00 64.76 . 6 1150 . HETA O O HOH . 561 . 5.419 3.667 26.434 1.00 31.12 . 6 1151 . HETA O O HOH . 562 . 23.512 4.500 26.629 1.00 66.30 . 6 1152 . HETA O O HOH . 563 . -10.096 20.400 26.037 1.00 73.01 . 6 1153 . HETA O O HOH . 571 . -9.600 23.170 26.887 1.00 62.82 . 6 1154 . HETA O O HOH . 572 . 16.389 14.064 27.171 1.00 74.53 . 6 1155 . HETA O O HOH . 574 . 18.700 14.000 26.532 1.00 79.38 . 6 1156 . HETA O O HOH . 582 . 10.926 10.684 26.940 1.00 44.80 . 6 1157 . HETA O O HOH . 583 . 12.500 21.800 27.254 0.50 47.63 . 6 1158 . HETA O O HOH . 581 . 15.038 21.545 5.268 1.00 55.92 . 6 1159 . HETA O O HOH . 591 . -1.739 18.453 27.705 1.00 12.21 . 6 1160 . HETA O O HOH . 592 . 27.000 1.000 28.300 1.00 70.92 . 6 1161 . HETA O O HOH . 593 . 20.879 8.934 27.397 0.50 49.09 . 6 1162 . HETA O O HOH . 601 . 5.301 3.962 28.700 0.60 31.54 . 6 1163 . HETA O O HOH . 602 . 13.794 13.317 28.059 1.00 74.41 . 6 1164 . HETA O O HOH . 603 . 6.578 4.370 28.779 0.40 28.91 . 6 1165 . HETA O O HOH . 611 . 19.254 14.024 28.832 1.00 55.11 . 6 1166 . HETA O O HOH . 612 . 14.279 1.568 28.963 1.00 65.08 . 6 1167 . HETA O O HOH . 622 . 14.080 9.849 29.479 1.00 27.58 . 6 1168 . HETA O O HOH . 621 . 23.137 6.636 29.293 0.50 55.90 . 6 1169 . HETA O O HOH . 641 . 18.586 7.949 30.401 0.50 17.96 . 6 1170 . HETA O O HOH . 631 . 10.475 22.332 30.034 1.00 41.35 . 6 1171 . HETA O O HOH . 632 . 14.200 22.300 30.301 1.00 67.11 . 6 1172 . HETA O O HOH . 642 . 4.564 5.544 30.131 1.00 37.24 . 6 1173 . HETA O O HOH . 651 . 0.000 0.000 30.941 0.33 24.09 . 6 1174 . HETA O O HOH . 652 . 3.559 3.107 30.844 1.00 34.61 . 6 1175 . HETA O O HOH . 653 . -1.317 2.461 30.833 1.00 27.74 . 6 1176 . HETA O O HOH . 671 . 6.900 3.468 31.640 1.00 38.60 . 6 1177 . HETA O O HOH . 672 . 1.484 2.379 31.639 1.00 81.34 . 6 1178 . HETA O O HOH . 673 . -11.700 22.918 32.100 1.00 83.01 . 6 1179 . HETA O O HOH . 674 . 12.200 21.561 31.604 1.00 55.36 . 6 1180 . HETA O O HOH . 691 . 25.195 1.527 33.000 1.00 77.73 . 6 1181 . HETA O O HOH . 701 . 11.090 22.753 33.200 1.00 96.30 . 6 1182 . HETA O O HOH . 702 . 3.296 3.651 33.200 1.00 86.30 . 6 1183 . HETA O O HOH . 711 . 24.237 4.743 33.829 1.00 38.87 . 6 1184 . HETA O O HOH . 721 . 6.358 23.611 -0.018 1.00 94.84 . 6 1185 #################### # # # DATABASE_2 # # # #################### _database_2.database_id PDB _database_2.database_code 4INS #################### # # # DATABASE_PDB_REV # # # #################### loop_ _database_PDB_rev.date_original _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.mod_type _database_PDB_rev.status _database_PDB_rev.replaced_by _database_PDB_rev.replaces 1989-07-10 3 1994-07-31 3 . . . 1989-07-10 2 1993-07-15 1 . . . 1989-07-10 1 1990-04-15 0 . . 1INS loop_ _database_PDB_rev_record.rev_num _database_PDB_rev_record.details _database_PDB_rev_record.type 3 4INSB HETATM 2 4INSA HEADER #################### # # # STRUCT_BIOL # # # #################### loop_ _struct_biol.id _struct_biol.details 4INS 'HORMONE ' A . B . C . D . loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details 4INS A 1_555 . 4INS B 1_555 . 4INS C 1_555 . 4INS D 1_555 . 4INS ZN 1_555 . 4INS HOH 1_555 . A A 1_555 . B B 1_555 . C C 1_555 . D D 1_555 . ############################## # # # STRUCT_CONN_TYPE # # # ############################## loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference . 'unknown bond type from PDB entry' ? saltbr 'salt bridge from PDB entry' ? hydrog 'hydrogen bond from PDB entry' ? disulf 'disulfide bridge from PDB entry' ? ############################## # # # STRUCT_CONN # # # ############################## loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_label_alt_id _struct_conn.ptnr1_role _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_label_alt_id _struct_conn.ptnr2_role _struct_conn.ptnr2_symmetry _struct_conn.ptnr1_atom_site_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr2_atom_site_id _struct_conn.ptnr2_label_seq_id 1 . CYS A 6 CB . . . CYS A 6 SG . . . 42 6 43 6 2 disulf CYS A 6 SG . . . CYS A 11 SG . . . 43 6 76 11 3 . CYS A 7 CB . . . CYS A 7 SG . . . 48 7 49 7 4 disulf CYS A 7 SG . . . CYS B 7 SG . . . 49 7 227 28 5 . CYS A 11 CB . . . CYS A 11 SG . . . 75 11 76 11 6 . CYS A 20 CB . . . CYS A 20 SG . . . 153 20 154 20 7 disulf CYS A 20 SG . . . CYS B 19 SG . . . 154 20 318 40 8 . CYS B 7 CB . . . CYS B 7 SG . . . 226 28 227 28 9 . CYS B 19 CB . . . CYS B 19 SG . . . 317 40 318 40 10 . CYS C 6 CB . . . CYS C 6 SG . . . 462 6 463 6 11 disulf CYS C 6 SG . . . CYS C 11 SG . . . 463 6 496 11 12 . CYS C 7 CB . . . CYS C 7 SG . . . 468 7 469 7 13 disulf CYS C 7 SG . . . CYS D 7 SG . . . 469 7 643 28 14 . CYS C 11 CB . . . CYS C 11 SG . . . 495 11 496 11 15 . CYS C 20 CB . . . CYS C 20 SG . . . 573 20 574 20 16 disulf CYS C 20 SG . . . CYS D 19 SG . . . 574 20 733 40 17 . CYS D 7 CB . . . CYS D 7 SG . . . 642 28 643 28 18 . CYS D 19 CB . . . CYS D 19 SG . . . 732 40 733 40 #################### # # # STRUCT_CONF # # # #################### loop_ _struct_conf_type.id _struct_conf_type.criteria _struct_conf_type.reference HELX_RH_AL_P 'From PDB' . HELX_RH_3T_P 'From PDB' . TURN_P 'From PDB' . loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_auth_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_auth_seq_id _struct_conf.details _struct_conf.beg_label_seq_id _struct_conf.end_label_seq_id helix_A11 HELX_RH_AL_P GLY A 1 ILE A 10 'VAL 203 O H-BONDED TO HOH' 1 10 helix_A12 HELX_RH_3T_P SER A 12 GLU A 17 'CNTCTS MOSTLY GT 3A,NOT IDEAL' 12 17 helix_B11 HELX_RH_AL_P SER B 9 GLY B 20 'CYS 67 GLY 68, 3(10) CONTACTS' 30 41 helix_A21 HELX_RH_AL_P GLY C 1 ILE C 10 'NOT IDEAL ALPH,SOME PI CNTCTS' 1 10 helix_A22 HELX_RH_3T_P SER C 12 GLU C 17 'CNTCTS MOSTLY GT 3A,NOT IDEAL' 12 17 helix_B21 HELX_RH_AL_P SER D 9 GLY D 20 'CYS 67,GLY 68, 3(10) CONTACTS' 30 41 turn_1B1 TURN_P CYS B 19 ARG B 22 '' 40 43 turn_1B2 TURN_P GLY B 20 GLY B 23 '' 41 44 turn_2B1 TURN_P CYS D 19 ARG D 22 '' 40 43 turn_2B2 TURN_P GLY D 20 GLY D 23 '' 41 44 #################### # # # STRUCT_SITE # # # #################### loop_ _struct_site.id _struct_site.details D1 ? D2 ? H1 ? H2 ? SI1 ? SI2 ? loop_ _struct_site_gen.id _struct_site_gen.site_id _struct_site_gen.label_comp_id _struct_site_gen.label_asym_id _struct_site_gen.auth_seq_id _struct_site_gen.label_seq_id _struct_site_gen.label_alt_id _struct_site_gen.symmetry _struct_site_gen.details 1 D1 VAL B 12 33 . 1_555 . 2 D1 TYR B 16 37 . 1_555 . 3 D1 PHE B 24 45 . 1_555 . 4 D1 PHE B 25 46 . 1_555 . 5 D1 TYR B 26 47 . 1_555 . 6 D2 VAL D 12 33 . 1_555 . 7 D2 TYR D 16 37 . 1_555 . 8 D2 PHE D 24 45 . 1_555 . 9 D2 PHE D 25 46 . 1_555 . 10 D2 TYR D 26 47 . 1_555 . 11 H1 LEU A 13 13 . 1_555 . 12 H1 TYR A 14 14 . 1_555 . 13 H1 PHE B 1 22 . 1_555 . 14 H1 GLU B 13 34 . 1_555 . 15 H1 ALA B 14 35 . 1_555 . 16 H1 LEU B 17 38 . 1_555 . 17 H1 VAL B 18 39 . 1_555 . 18 H2 LEU C 13 13 . 1_555 . 19 H2 TYR C 14 14 . 1_555 . 20 H2 PHE D 1 22 . 1_555 . 21 H2 GLU D 13 34 . 1_555 . 22 H2 ALA D 14 35 . 1_555 . 23 H2 LEU D 17 38 . 1_555 . 24 H2 VAL D 18 39 . 1_555 . 25 SI1 GLY A 1 1 . 1_555 . 26 SI1 GLU A 4 4 . 1_555 . 27 SI1 GLN A 5 5 . 1_555 . 28 SI1 CYS A 7 7 . 1_555 . 29 SI1 TYR A 19 19 . 1_555 . 30 SI1 ASN A 21 21 . 1_555 . 31 SI1 CYS B 7 28 . 1_555 . 32 SI2 GLY C 1 1 . 1_555 . 33 SI2 GLU C 4 4 . 1_555 . 34 SI2 GLN C 5 5 . 1_555 . 35 SI2 CYS C 7 7 . 1_555 . 36 SI2 TYR C 19 19 . 1_555 . 37 SI2 ASN C 21 21 . 1_555 . 38 SI2 CYS D 7 28 . 1_555 . ################ # # # STRUCT_SHEET # # # ################ loop_ _struct_sheet.id _struct_sheet.number_strands B 2 loop_ _struct_sheet_hbond.sheet_id _struct_sheet_hbond.range_id_1 _struct_sheet_hbond.range_id_2 _struct_sheet_hbond.range_1_beg_auth_seq_id _struct_sheet_hbond.range_1_beg_label_atom_id _struct_sheet_hbond.range_2_beg_auth_seq_id _struct_sheet_hbond.range_2_beg_label_atom_id _struct_sheet_hbond.range_1_end_auth_seq_id _struct_sheet_hbond.range_1_end_label_atom_id _struct_sheet_hbond.range_2_end_auth_seq_id _struct_sheet_hbond.range_2_end_label_atom_id _struct_sheet_hbond.range_1_beg_label_seq_id _struct_sheet_hbond.range_2_beg_label_seq_id _struct_sheet_hbond.range_1_end_label_seq_id _struct_sheet_hbond.range_2_end_label_seq_id B 1_B 2_B 26 O 24 N 26 O 24 N 47 45 47 45 loop_ _struct_sheet_order.sheet_id _struct_sheet_order.range_id_1 _struct_sheet_order.range_id_2 _struct_sheet_order.offset _struct_sheet_order.sense B 1_B 2_B +1 anti-parallel loop_ _struct_sheet_range.sheet_id _struct_sheet_range.id _struct_sheet_range.beg_label_comp_id _struct_sheet_range.beg_label_asym_id _struct_sheet_range.beg_auth_seq_id _struct_sheet_range.end_label_comp_id _struct_sheet_range.end_label_asym_id _struct_sheet_range.end_auth_seq_id _struct_sheet_range.beg_label_seq_id _struct_sheet_range.end_label_seq_id B 1_B PHE B 24 TYR B 26 45 47 B 2_B PHE D 24 TYR D 26 45 47 ######################## # # # PUBL_MANUSCRIPT_INCL # # # ######################## loop_ _publ_manuscript_incl.entry_id _publ_manuscript_incl.extra_item _publ_manuscript_incl.extra_info _publ_manuscript_incl.extra_defn 4INS '_struct_conn.ptnr1_atom_site_id' '_atom_site.id of partner 1 of structure connection' no 4INS '_struct_conn.ptnr2_atom_site_id' '_atom_site.id of partner 2 of structure connection' no ############################################### # This file was converted automatically from # # PDB format to mmCIF format by the program # # pdb2cif version 2.3.6 15 Jun 98 # # by # # Phil Bourne, Herbert J. Bernstein and # # Frances C. Bernstein # # # # This work was supported in part by IUCr # # (for HJB), US NSF, PHS, NIH, NCRR, NIGMS, # # NLM and DOE (for FCB prior to 1998), and # # and NSFgrant no. BIR 9310154 (for PEB) # # # # # # Conversion from PDB format to mmCIF is a # # complex process. This file should be # # reviewed carefully before use. # # # # Even though the authors of pdb2cif have # # made a good faith effort to ensure that # # pdb2cif performs according to its # # documentation, and we would greatly # # appreciate hearing of any problems you # # may encounter, the program pdb2cif and # # any files created by pdb2cif are provided # # **AS IS** without any warrantee as to # # correctness, merchantability or fitness # # for any particular or general use. # # # # THE RESPONSIBILITY FOR ANY ADVERSE # # CONSEQUENCES FROM THE USE OF THE PROGRAM # # PDB2CIF OR ANY FILE OR FILES CREATED BY # # LIES SOLELY WITH THE USERS OF THE PROGRAM # # AND FILE OR FILES AND NOT WITH AUTHORS OF # # PDB2CIF # # # # The program pdb2cif is available from # # the IUCr and its mirrors (see # # http://www.iucr.org/iucr-top/cif # # /software/pdb2cif) or # # SDSC (see # # http://www.sdsc.edu/pb/pdb2cif/pdb2cif) or # # NDB and its mirrors (see # # http://ndbserver.rutgers.edu/NDB/mmcif # # /software/pdb2cif) # # and the NDB mirror sites # # # # See H. Bernstein, F. Bernstein, # # P. E. Bourne CIF Applications. VIII. # # pdb2cif: Translating PDB Entries into # # mmCIF Format, J. Appl. Cryst., # # to appear, 1998. # # Please report problems to: # # yaya@bernstein-plus-sons.com # # # ############################################### # REMARK records parsed = 167;# specified by PDB = 167 # FTNOTE records parsed = 11;# specified by PDB = 11 # HET records parsed = 2;# specified by PDB = 2 # HELIX records parsed = 6;# specified by PDB = 6 # SHEET records parsed = 2;# specified by PDB = 2 # TURN records parsed = 4;# specified by PDB = 4 # SITE records parsed = 12;# specified by PDB = 12 # AT+HET records parsed = 1181;# specified by PDB = 1181 # TER records parsed = 4;# specified by PDB = 4 # CONECT records parsed = 12;# specified by PDB = 12 # SEQRES records parsed = 10;# specified by PDB = 10 # Total of 1446 records processed from PDB file # DATABASE_PDB_REMARK: Only text in columns 12-70 retained # STRUCT_NCS_OPER: Domain information needed # PUBL_MANUSCRIPT_INCL: Tokens _struct_conn.ptnrn_atom_site_id used rasmol-2.7.6.0/data/7lyz.pdb000077500000000000000000002547251336403434200155120ustar00rootroot00000000000000HEADER HYDROLASE(O-GLYCOSYL) 06-MAY-77 7LYZ 7LYZD 1 COMPND LYSOZYME (E.C.3.2.1.17) TRICLINIC CRYSTAL FORM 7LYZC 1 SOURCE HEN (GALLUS $GALLUS) EGG WHITE 7LYZG 1 AUTHOR J.MOULT,A.YONATH,J.SUSSMAN,O.HERZBERG,A.PODJARNY, 7LYZC 3 AUTHOR 2 W.TRAUB 7LYZC 4 REVDAT 8 25-APR-86 7LYZG 3 SOURCE SEQRES ATOM 7LYZG 2 REVDAT 7 27-OCT-83 7LYZF 1 JRNL 7LYZF 1 REVDAT 6 30-SEP-83 7LYZE 1 REVDAT 7LYZE 1 REVDAT 5 24-JAN-78 7LYZD 1 HEADER 7LYZE 2 REVDAT 4 01-NOV-77 7LYZC 1 COMPND SOURCE AUTHOR REMARK 7LYZE 3 REVDAT 4 2 1 SSBOND 7LYZE 4 REVDAT 3 23-SEP-77 7LYZB 2 CONECT 7LYZE 5 REVDAT 2 23-AUG-77 7LYZA 1 AUTHOR 7LYZE 6 REVDAT 1 20-JUN-77 7LYZ 0 7LYZE 7 JRNL AUTH O.HERZBERG,J.L.SUSSMAN 7LYZF 2 JRNL TITL PROTEIN MODEL BUILDING BY THE USE OF A 7LYZF 3 JRNL TITL 2 CONSTRAINED-RESTRAINED LEAST-SQUARES PROCEDURE 7LYZF 4 JRNL REF J.APPL.CRYSTALLOGR. V. 16 144 1983 7LYZF 5 JRNL REFN ASTM JACGAR DK ISSN 0021-8898 228 7LYZF 6 REMARK 1 7LYZC 5 REMARK 1 REFERENCE 1 7LYZC 6 REMARK 1 AUTH J.MOULT,A.YONATH,W.TRAUB,A.SMILANSKY,A.PODJARNY, 7LYZC 7 REMARK 1 AUTH 2 D.RABINOVICH,A.SAYA 7LYZC 8 REMARK 1 TITL THE STRUCTURE OF TRICLINIC LYSOZYME AT 7LYZC 9 REMARK 1 TITL 2 2.5 ANGSTROMS RESOLUTION 7LYZC 10 REMARK 1 REF J.MOL.BIOL. V. 100 179 1976 7LYZC 11 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 7LYZC 12 REMARK 1 REFERENCE 2 7LYZC 13 REMARK 1 EDIT M.O.DAYHOFF 7LYZC 14 REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 138 1972 7LYZC 15 REMARK 1 REF 2 AND STRUCTURE (DATA SECTION) 7LYZC 16 REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, 7LYZC 17 REMARK 1 PUBL 2 SILVER SPRING,MD. 7LYZC 18 REMARK 1 REFN ISBN 0-912466-02-2 435 7LYZC 19 REMARK 2 7LYZ 13 REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 7LYZ 14 REMARK 3 7LYZ 15 REMARK 3 REFINEMENT. BY THE REAL-SPACE PROCEDURE OF R. DIAMOND WITH 7LYZ 16 REMARK 3 SUBSEQUENT REFINEMENT AGAINST THE OBSERVED DATA USING 7LYZ 17 REMARK 3 PROGRAM *CORELS*. 7LYZ 18 REMARK 4 7LYZ 19 REMARK 4 THIS COORDINATE SET IS DESIGNATED *TRIC3C* BY THE 7LYZ 20 REMARK 4 DEPOSITORS. 7LYZ 21 REMARK 5 7LYZA 2 REMARK 5 CORRECTION. FIX INITIAL ON AUTHOR CARD. 23-AUG-77. 7LYZA 3 REMARK 6 7LYZB 1 REMARK 6 CORRECTION. INSERT CONECT RECORDS FOR DISULFIDE BRIDGES. 7LYZB 2 REMARK 6 23-SEP-77. 7LYZB 3 REMARK 7 7LYZC 20 REMARK 7 CORRECTION. REFORMAT HEADER INFORMATION TO MEET NEW 7LYZC 21 REMARK 7 SPECIFICATIONS. 7LYZC 22 REMARK 7 ADD SSBOND RECORDS. 7LYZC 23 REMARK 7 01-NOV-77. 7LYZC 24 REMARK 8 7LYZD 2 REMARK 8 CORRECTION. MOVE DATE ON HEADER RECORD. 24-JAN-78. 7LYZD 3 REMARK 9 7LYZE 8 REMARK 9 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 7LYZE 9 REMARK 10 7LYZF 7 REMARK 10 CORRECTION. INSERT NEW PUBLICATION AS JRNL REFERENCE. 7LYZF 8 REMARK 10 27-OCT-83. 7LYZF 9 REMARK 11 7LYZG 3 REMARK 11 CORRECTION. CHANGE RESIDUE 103 FROM ASP TO ASN UPON 7LYZG 4 REMARK 11 DEPOSITOR,S INSTRUCTIONS. CORRECT FORMAT OF SOURCE 7LYZG 5 REMARK 11 RECORD. 25-APR-86. 7LYZG 6 SEQRES 1 129 LYS VAL PHE GLY ARG CYS GLU LEU ALA ALA ALA MET LYS 7LYZ 22 SEQRES 2 129 ARG HIS GLY LEU ASP ASN TYR ARG GLY TYR SER LEU GLY 7LYZ 23 SEQRES 3 129 ASN TRP VAL CYS ALA ALA LYS PHE GLU SER ASN PHE ASN 7LYZ 24 SEQRES 4 129 THR GLN ALA THR ASN ARG ASN THR ASP GLY SER THR ASP 7LYZ 25 SEQRES 5 129 TYR GLY ILE LEU GLN ILE ASN SER ARG TRP TRP CYS ASN 7LYZ 26 SEQRES 6 129 ASP GLY ARG THR PRO GLY SER ARG ASN LEU CYS ASN ILE 7LYZ 27 SEQRES 7 129 PRO CYS SER ALA LEU LEU SER SER ASP ILE THR ALA SER 7LYZ 28 SEQRES 8 129 VAL ASN CYS ALA LYS LYS ILE VAL SER ASP GLY ASN GLY 7LYZG 7 SEQRES 9 129 MET ASN ALA TRP VAL ALA TRP ARG ASN ARG CYS LYS GLY 7LYZ 30 SEQRES 10 129 THR ASP VAL GLN ALA TRP ILE ARG GLY CYS ARG LEU 7LYZ 31 SSBOND 1 CYS 6 CYS 127 7LYZC 25 SSBOND 2 CYS 30 CYS 115 7LYZC 26 SSBOND 3 CYS 64 CYS 80 7LYZC 27 SSBOND 4 CYS 76 CYS 94 7LYZC 28 CRYST1 27.400 31.900 34.400 88.00 108.00 112.00 P 1 1 7LYZ 32 ORIGX1 1.000000 0.000000 0.000000 0.000000 7LYZ 33 ORIGX2 0.000000 1.000000 0.000000 0.000000 7LYZ 34 ORIGX3 0.000000 0.000000 1.000000 0.000000 7LYZ 35 ATOM 1 N LYS 1 3.288 10.079 10.383 1.00 0.00 7LYZ 36 ATOM 2 CA LYS 1 2.413 10.425 9.258 1.00 0.00 7LYZ 37 ATOM 3 C LYS 1 2.442 11.927 9.073 1.00 0.00 7LYZ 38 ATOM 4 O LYS 1 2.542 12.686 10.054 1.00 0.00 7LYZ 39 ATOM 5 CB LYS 1 .974 9.995 9.543 1.00 0.00 7LYZ 40 ATOM 6 CG LYS 1 -.015 10.440 8.467 1.00 0.00 7LYZ 41 ATOM 7 CD LYS 1 -1.450 10.086 8.837 1.00 0.00 7LYZ 42 ATOM 8 CE LYS 1 -2.339 9.940 7.607 1.00 0.00 7LYZ 43 ATOM 9 NZ LYS 1 -3.642 9.392 8.003 1.00 0.00 7LYZ 44 ATOM 10 N VAL 2 2.358 12.359 7.822 1.00 0.00 7LYZ 45 ATOM 11 CA VAL 2 2.363 13.781 7.464 1.00 0.00 7LYZ 46 ATOM 12 C VAL 2 1.033 14.103 6.818 1.00 0.00 7LYZ 47 ATOM 13 O VAL 2 .725 13.611 5.717 1.00 0.00 7LYZ 48 ATOM 14 CB VAL 2 3.506 14.093 6.499 1.00 0.00 7LYZ 49 ATOM 15 CG1 VAL 2 3.350 15.435 5.786 1.00 0.00 7LYZ 50 ATOM 16 CG2 VAL 2 4.868 13.969 7.178 1.00 0.00 7LYZ 51 ATOM 17 N PHE 3 .276 14.952 7.493 1.00 0.00 7LYZ 52 ATOM 18 CA PHE 3 -1.078 15.390 7.136 1.00 0.00 7LYZ 53 ATOM 19 C PHE 3 -1.069 16.439 6.045 1.00 0.00 7LYZ 54 ATOM 20 O PHE 3 -.093 17.199 5.902 1.00 0.00 7LYZ 55 ATOM 21 CB PHE 3 -1.827 15.963 8.343 1.00 0.00 7LYZ 56 ATOM 22 CG PHE 3 -2.330 14.768 9.186 1.00 0.00 7LYZ 57 ATOM 23 CD1 PHE 3 -3.614 14.295 9.014 1.00 0.00 7LYZ 58 ATOM 24 CD2 PHE 3 -1.510 14.197 10.135 1.00 0.00 7LYZ 59 ATOM 25 CE1 PHE 3 -4.084 13.232 9.784 1.00 0.00 7LYZ 60 ATOM 26 CE2 PHE 3 -1.968 13.131 10.908 1.00 0.00 7LYZ 61 ATOM 27 CZ PHE 3 -3.259 12.647 10.735 1.00 0.00 7LYZ 62 ATOM 28 N GLY 4 -2.129 16.415 5.254 1.00 0.00 7LYZ 63 ATOM 29 CA GLY 4 -2.451 17.407 4.222 1.00 0.00 7LYZ 64 ATOM 30 C GLY 4 -3.344 18.369 4.976 1.00 0.00 7LYZ 65 ATOM 31 O GLY 4 -4.128 17.957 5.850 1.00 0.00 7LYZ 66 ATOM 32 N ARG 5 -3.274 19.650 4.646 1.00 0.00 7LYZ 67 ATOM 33 CA ARG 5 -4.040 20.684 5.351 1.00 0.00 7LYZ 68 ATOM 34 C ARG 5 -5.500 20.376 5.598 1.00 0.00 7LYZ 69 ATOM 35 O ARG 5 -6.044 20.692 6.672 1.00 0.00 7LYZ 70 ATOM 36 CB ARG 5 -3.940 22.035 4.638 1.00 0.00 7LYZ 71 ATOM 37 CG ARG 5 -4.513 23.230 5.425 1.00 0.00 7LYZ 72 ATOM 38 CD ARG 5 -4.504 24.475 4.559 1.00 0.00 7LYZ 73 ATOM 39 NE ARG 5 -5.357 24.301 3.372 1.00 0.00 7LYZ 74 ATOM 40 CZ ARG 5 -6.599 24.822 3.268 1.00 0.00 7LYZ 75 ATOM 41 NH1 ARG 5 -7.129 25.542 4.267 1.00 0.00 7LYZ 76 ATOM 42 NH2 ARG 5 -7.287 24.618 2.159 1.00 0.00 7LYZ 77 ATOM 43 N CYS 6 -6.200 19.746 4.658 1.00 0.00 7LYZ 78 ATOM 44 CA CYS 6 -7.624 19.521 4.933 1.00 0.00 7LYZ 79 ATOM 45 C CYS 6 -7.896 18.257 5.720 1.00 0.00 7LYZ 80 ATOM 46 O CYS 6 -8.795 18.224 6.580 1.00 0.00 7LYZ 81 ATOM 47 CB CYS 6 -8.417 19.491 3.633 1.00 0.00 7LYZ 82 ATOM 48 SG CYS 6 -8.532 21.147 2.883 1.00 0.00 7LYZ 83 ATOM 49 N GLU 7 -7.165 17.169 5.501 1.00 0.00 7LYZ 84 ATOM 50 CA GLU 7 -7.395 15.914 6.224 1.00 0.00 7LYZ 85 ATOM 51 C GLU 7 -6.995 16.050 7.678 1.00 0.00 7LYZ 86 ATOM 52 O GLU 7 -7.337 15.194 8.514 1.00 0.00 7LYZ 87 ATOM 53 CB GLU 7 -6.656 14.718 5.621 1.00 0.00 7LYZ 88 ATOM 54 CG GLU 7 -6.838 13.435 6.443 1.00 0.00 7LYZ 89 ATOM 55 CD GLU 7 -5.637 12.535 6.212 1.00 0.00 7LYZ 90 ATOM 56 OE1 GLU 7 -4.713 12.942 5.470 1.00 0.00 7LYZ 91 ATOM 57 OE2 GLU 7 -5.577 11.380 6.703 1.00 0.00 7LYZ 92 ATOM 58 N LEU 8 -6.273 17.115 7.992 1.00 0.00 7LYZ 93 ATOM 59 CA LEU 8 -5.807 17.402 9.353 1.00 0.00 7LYZ 94 ATOM 60 C LEU 8 -6.868 18.266 10.000 1.00 0.00 7LYZ 95 ATOM 61 O LEU 8 -7.087 18.195 11.223 1.00 0.00 7LYZ 96 ATOM 62 CB LEU 8 -4.457 18.116 9.330 1.00 0.00 7LYZ 97 ATOM 63 CG LEU 8 -3.950 18.548 10.704 1.00 0.00 7LYZ 98 ATOM 64 CD1 LEU 8 -3.629 17.370 11.618 1.00 0.00 7LYZ 99 ATOM 65 CD2 LEU 8 -2.752 19.468 10.579 1.00 0.00 7LYZ 100 ATOM 66 N ALA 9 -7.495 19.072 9.157 1.00 0.00 7LYZ 101 ATOM 67 CA ALA 9 -8.577 19.979 9.553 1.00 0.00 7LYZ 102 ATOM 68 C ALA 9 -9.764 19.113 9.917 1.00 0.00 7LYZ 103 ATOM 69 O ALA 9 -10.407 19.321 10.962 1.00 0.00 7LYZ 104 ATOM 70 CB ALA 9 -8.952 20.895 8.396 1.00 0.00 7LYZ 105 ATOM 71 N ALA 10 -10.024 18.132 9.067 1.00 0.00 7LYZ 106 ATOM 72 CA ALA 10 -11.141 17.186 9.168 1.00 0.00 7LYZ 107 ATOM 73 C ALA 10 -10.939 16.223 10.318 1.00 0.00 7LYZ 108 ATOM 74 O ALA 10 -11.914 15.730 10.913 1.00 0.00 7LYZ 109 ATOM 75 CB ALA 10 -11.292 16.403 7.870 1.00 0.00 7LYZ 110 ATOM 76 N ALA 11 -9.683 15.968 10.656 1.00 0.00 7LYZ 111 ATOM 77 CA ALA 11 -9.308 15.021 11.713 1.00 0.00 7LYZ 112 ATOM 78 C ALA 11 -9.330 15.711 13.059 1.00 0.00 7LYZ 113 ATOM 79 O ALA 11 -9.709 15.105 14.078 1.00 0.00 7LYZ 114 ATOM 80 CB ALA 11 -7.917 14.459 11.452 1.00 0.00 7LYZ 115 ATOM 81 N MET 12 -8.919 16.971 13.073 1.00 0.00 7LYZ 116 ATOM 82 CA MET 12 -8.901 17.761 14.310 1.00 0.00 7LYZ 117 ATOM 83 C MET 12 -10.340 18.037 14.687 1.00 0.00 7LYZ 118 ATOM 84 O MET 12 -10.677 18.132 15.882 1.00 0.00 7LYZ 119 ATOM 85 CB MET 12 -8.192 19.090 14.093 1.00 0.00 7LYZ 120 ATOM 86 CG MET 12 -6.690 18.977 14.305 1.00 0.00 7LYZ 121 ATOM 87 SD MET 12 -5.778 20.493 13.983 1.00 0.00 7LYZ 122 ATOM 88 CE MET 12 -4.320 20.120 14.955 1.00 0.00 7LYZ 123 ATOM 89 N LYS 13 -11.189 18.138 13.676 1.00 0.00 7LYZ 124 ATOM 90 CA LYS 13 -12.620 18.437 13.794 1.00 0.00 7LYZ 125 ATOM 91 C LYS 13 -13.401 17.224 14.251 1.00 0.00 7LYZ 126 ATOM 92 O LYS 13 -14.462 17.355 14.889 1.00 0.00 7LYZ 127 ATOM 93 CB LYS 13 -13.185 18.906 12.454 1.00 0.00 7LYZ 128 ATOM 94 CG LYS 13 -14.100 20.122 12.574 1.00 0.00 7LYZ 129 ATOM 95 CD LYS 13 -14.806 20.431 11.259 1.00 0.00 7LYZ 130 ATOM 96 CE LYS 13 -15.969 21.399 11.448 1.00 0.00 7LYZ 131 ATOM 97 NZ LYS 13 -17.210 20.642 11.657 1.00 0.00 7LYZ 132 ATOM 98 N ARG 14 -12.893 16.058 13.904 1.00 0.00 7LYZ 133 ATOM 99 CA ARG 14 -13.433 14.744 14.270 1.00 0.00 7LYZ 134 ATOM 100 C ARG 14 -13.382 14.673 15.781 1.00 0.00 7LYZ 135 ATOM 101 O ARG 14 -14.340 14.213 16.429 1.00 0.00 7LYZ 136 ATOM 102 CB ARG 14 -12.578 13.610 13.700 1.00 0.00 7LYZ 137 ATOM 103 CG ARG 14 -13.369 12.387 13.198 1.00 0.00 7LYZ 138 ATOM 104 CD ARG 14 -12.533 11.596 12.210 1.00 0.00 7LYZ 139 ATOM 105 NE ARG 14 -12.714 12.101 10.840 1.00 0.00 7LYZ 140 ATOM 106 CZ ARG 14 -12.416 11.379 9.737 1.00 0.00 7LYZ 141 ATOM 107 NH1 ARG 14 -11.929 10.134 9.842 1.00 0.00 7LYZ 142 ATOM 108 NH2 ARG 14 -12.620 11.915 8.548 1.00 0.00 7LYZ 143 ATOM 109 N HIS 15 -12.278 15.211 16.268 1.00 0.00 7LYZ 144 ATOM 110 CA HIS 15 -11.794 15.212 17.653 1.00 0.00 7LYZ 145 ATOM 111 C HIS 15 -12.152 16.444 18.454 1.00 0.00 7LYZ 146 ATOM 112 O HIS 15 -11.448 16.804 19.415 1.00 0.00 7LYZ 147 ATOM 113 CB HIS 15 -10.306 14.939 17.779 1.00 0.00 7LYZ 148 ATOM 114 CG HIS 15 -9.942 13.528 17.339 1.00 0.00 7LYZ 149 ATOM 115 ND1 HIS 15 -8.858 13.277 16.476 1.00 0.00 7LYZ 150 ATOM 116 CD2 HIS 15 -10.542 12.362 17.636 1.00 0.00 7LYZ 151 ATOM 117 CE1 HIS 15 -8.802 11.899 16.247 1.00 0.00 7LYZ 152 ATOM 118 NE2 HIS 15 -9.860 11.330 16.968 1.00 0.00 7LYZ 153 ATOM 119 N GLY 16 -13.190 17.173 18.080 1.00 0.00 7LYZ 154 ATOM 120 CA GLY 16 -13.816 18.313 18.760 1.00 0.00 7LYZ 155 ATOM 121 C GLY 16 -13.002 19.568 18.990 1.00 0.00 7LYZ 156 ATOM 122 O GLY 16 -13.312 20.371 19.889 1.00 0.00 7LYZ 157 ATOM 123 N LEU 17 -11.974 19.820 18.194 1.00 0.00 7LYZ 158 ATOM 124 CA LEU 17 -11.067 20.964 18.342 1.00 0.00 7LYZ 159 ATOM 125 C LEU 17 -11.635 22.252 17.789 1.00 0.00 7LYZ 160 ATOM 126 O LEU 17 -11.132 23.350 18.089 1.00 0.00 7LYZ 161 ATOM 127 CB LEU 17 -9.699 20.661 17.733 1.00 0.00 7LYZ 162 ATOM 128 CG LEU 17 -8.754 19.897 18.659 1.00 0.00 7LYZ 163 ATOM 129 CD1 LEU 17 -7.525 19.354 17.937 1.00 0.00 7LYZ 164 ATOM 130 CD2 LEU 17 -8.344 20.749 19.843 1.00 0.00 7LYZ 165 ATOM 131 N ASP 18 -12.679 22.159 16.978 1.00 0.00 7LYZ 166 ATOM 132 CA ASP 18 -13.280 23.360 16.386 1.00 0.00 7LYZ 167 ATOM 133 C ASP 18 -14.100 24.061 17.448 1.00 0.00 7LYZ 168 ATOM 134 O ASP 18 -15.218 23.626 17.778 1.00 0.00 7LYZ 169 ATOM 135 CB ASP 18 -14.237 22.957 15.258 1.00 0.00 7LYZ 170 ATOM 136 CG ASP 18 -14.526 24.084 14.259 1.00 0.00 7LYZ 171 ATOM 137 OD1 ASP 18 -14.191 25.275 14.473 1.00 0.00 7LYZ 172 ATOM 138 OD2 ASP 18 -15.041 23.798 13.150 1.00 0.00 7LYZ 173 ATOM 139 N ASN 19 -13.533 25.118 18.011 1.00 0.00 7LYZ 174 ATOM 140 CA ASN 19 -14.196 25.976 18.999 1.00 0.00 7LYZ 175 ATOM 141 C ASN 19 -13.925 25.537 20.422 1.00 0.00 7LYZ 176 ATOM 142 O ASN 19 -14.653 25.922 21.356 1.00 0.00 7LYZ 177 ATOM 143 CB ASN 19 -15.683 26.192 18.774 1.00 0.00 7LYZ 178 ATOM 144 CG ASN 19 -15.916 27.657 18.440 1.00 0.00 7LYZ 179 ATOM 145 OD1 ASN 19 -16.297 28.452 19.326 1.00 0.00 7LYZ 180 ATOM 146 ND2 ASN 19 -15.854 27.945 17.152 1.00 0.00 7LYZ 181 ATOM 147 N TYR 20 -12.894 24.730 20.628 1.00 0.00 7LYZ 182 ATOM 148 CA TYR 20 -12.551 24.258 21.975 1.00 0.00 7LYZ 183 ATOM 149 C TYR 20 -11.837 25.393 22.677 1.00 0.00 7LYZ 184 ATOM 150 O TYR 20 -10.778 25.859 22.217 1.00 0.00 7LYZ 185 ATOM 151 CB TYR 20 -11.596 23.064 21.945 1.00 0.00 7LYZ 186 ATOM 152 CG TYR 20 -11.319 22.458 23.331 1.00 0.00 7LYZ 187 ATOM 153 CD1 TYR 20 -12.255 21.630 23.915 1.00 0.00 7LYZ 188 ATOM 154 CD2 TYR 20 -10.155 22.771 24.005 1.00 0.00 7LYZ 189 ATOM 155 CE1 TYR 20 -12.032 21.110 25.187 1.00 0.00 7LYZ 190 ATOM 156 CE2 TYR 20 -9.925 22.262 25.278 1.00 0.00 7LYZ 191 ATOM 157 CZ TYR 20 -10.865 21.432 25.871 1.00 0.00 7LYZ 192 ATOM 158 OH TYR 20 -10.649 20.945 27.141 1.00 0.00 7LYZ 193 ATOM 159 N ARG 21 -12.419 25.844 23.776 1.00 0.00 7LYZ 194 ATOM 160 CA ARG 21 -11.883 26.918 24.621 1.00 0.00 7LYZ 195 ATOM 161 C ARG 21 -11.832 28.228 23.866 1.00 0.00 7LYZ 196 ATOM 162 O ARG 21 -10.969 29.083 24.134 1.00 0.00 7LYZ 197 ATOM 163 CB ARG 21 -10.474 26.586 25.117 1.00 0.00 7LYZ 198 ATOM 164 CG ARG 21 -10.418 25.717 26.388 1.00 0.00 7LYZ 199 ATOM 165 CD ARG 21 -11.586 26.049 27.297 1.00 0.00 7LYZ 200 ATOM 166 NE ARG 21 -11.157 26.128 28.702 1.00 0.00 7LYZ 201 ATOM 167 CZ ARG 21 -11.340 27.223 29.473 1.00 0.00 7LYZ 202 ATOM 168 NH1 ARG 21 -11.938 28.318 28.982 1.00 0.00 7LYZ 203 ATOM 169 NH2 ARG 21 -10.927 27.197 30.728 1.00 0.00 7LYZ 204 ATOM 170 N GLY 22 -12.707 28.383 22.884 1.00 0.00 7LYZ 205 ATOM 171 CA GLY 22 -12.921 29.606 22.102 1.00 0.00 7LYZ 206 ATOM 172 C GLY 22 -11.957 29.831 20.957 1.00 0.00 7LYZ 207 ATOM 173 O GLY 22 -11.802 30.965 20.470 1.00 0.00 7LYZ 208 ATOM 174 N TYR 23 -11.273 28.798 20.482 1.00 0.00 7LYZ 209 ATOM 175 CA TYR 23 -10.334 28.963 19.366 1.00 0.00 7LYZ 210 ATOM 176 C TYR 23 -10.860 28.174 18.187 1.00 0.00 7LYZ 211 ATOM 177 O TYR 23 -10.995 26.939 18.259 1.00 0.00 7LYZ 212 ATOM 178 CB TYR 23 -8.942 28.423 19.695 1.00 0.00 7LYZ 213 ATOM 179 CG TYR 23 -8.233 29.187 20.826 1.00 0.00 7LYZ 214 ATOM 180 CD1 TYR 23 -7.718 30.444 20.584 1.00 0.00 7LYZ 215 ATOM 181 CD2 TYR 23 -8.080 28.604 22.068 1.00 0.00 7LYZ 216 ATOM 182 CE1 TYR 23 -7.037 31.127 21.589 1.00 0.00 7LYZ 217 ATOM 183 CE2 TYR 23 -7.397 29.275 23.077 1.00 0.00 7LYZ 218 ATOM 184 CZ TYR 23 -6.874 30.537 22.837 1.00 0.00 7LYZ 219 ATOM 185 OH TYR 23 -6.178 31.193 23.828 1.00 0.00 7LYZ 220 ATOM 186 N SER 24 -11.165 28.846 17.086 1.00 0.00 7LYZ 221 ATOM 187 CA SER 24 -11.683 28.230 15.859 1.00 0.00 7LYZ 222 ATOM 188 C SER 24 -10.632 27.329 15.247 1.00 0.00 7LYZ 223 ATOM 189 O SER 24 -9.422 27.601 15.352 1.00 0.00 7LYZ 224 ATOM 190 CB SER 24 -11.987 29.322 14.851 1.00 0.00 7LYZ 225 ATOM 191 OG SER 24 -10.740 29.860 14.451 1.00 0.00 7LYZ 226 ATOM 192 N LEU 25 -11.085 26.267 14.607 1.00 0.00 7LYZ 227 ATOM 193 CA LEU 25 -10.401 25.184 13.892 1.00 0.00 7LYZ 228 ATOM 194 C LEU 25 -9.102 25.602 13.238 1.00 0.00 7LYZ 229 ATOM 195 O LEU 25 -8.066 24.929 13.392 1.00 0.00 7LYZ 230 ATOM 196 CB LEU 25 -11.334 24.519 12.882 1.00 0.00 7LYZ 231 ATOM 197 CG LEU 25 -11.050 23.037 12.644 1.00 0.00 7LYZ 232 ATOM 198 CD1 LEU 25 -11.757 22.487 11.409 1.00 0.00 7LYZ 233 ATOM 199 CD2 LEU 25 -9.559 22.774 12.566 1.00 0.00 7LYZ 234 ATOM 200 N GLY 26 -9.117 26.721 12.530 1.00 0.00 7LYZ 235 ATOM 201 CA GLY 26 -7.964 27.229 11.778 1.00 0.00 7LYZ 236 ATOM 202 C GLY 26 -6.817 27.628 12.680 1.00 0.00 7LYZ 237 ATOM 203 O GLY 26 -5.652 27.676 12.244 1.00 0.00 7LYZ 238 ATOM 204 N ASN 27 -7.120 27.905 13.938 1.00 0.00 7LYZ 239 ATOM 205 CA ASN 27 -6.154 28.325 14.959 1.00 0.00 7LYZ 240 ATOM 206 C ASN 27 -5.223 27.176 15.277 1.00 0.00 7LYZ 241 ATOM 207 O ASN 27 -4.066 27.388 15.683 1.00 0.00 7LYZ 242 ATOM 208 CB ASN 27 -6.763 28.896 16.230 1.00 0.00 7LYZ 243 ATOM 209 CG ASN 27 -6.671 30.412 16.174 1.00 0.00 7LYZ 244 ATOM 210 OD1 ASN 27 -5.562 30.971 16.029 1.00 0.00 7LYZ 245 ATOM 211 ND2 ASN 27 -7.795 31.044 16.462 1.00 0.00 7LYZ 246 ATOM 212 N TRP 28 -5.705 25.965 15.049 1.00 0.00 7LYZ 247 ATOM 213 CA TRP 28 -5.012 24.711 15.366 1.00 0.00 7LYZ 248 ATOM 214 C TRP 28 -4.193 24.221 14.192 1.00 0.00 7LYZ 249 ATOM 215 O TRP 28 -3.029 23.810 14.356 1.00 0.00 7LYZ 250 ATOM 216 CB TRP 28 -6.023 23.658 15.775 1.00 0.00 7LYZ 251 ATOM 217 CG TRP 28 -6.941 24.104 16.923 1.00 0.00 7LYZ 252 ATOM 218 CD1 TRP 28 -8.215 24.520 16.845 1.00 0.00 7LYZ 253 ATOM 219 CD2 TRP 28 -6.638 24.105 18.287 1.00 0.00 7LYZ 254 ATOM 220 NE1 TRP 28 -8.699 24.828 18.133 1.00 0.00 7LYZ 255 ATOM 221 CE2 TRP 28 -7.780 24.583 18.973 1.00 0.00 7LYZ 256 ATOM 222 CE3 TRP 28 -5.487 23.743 18.969 1.00 0.00 7LYZ 257 ATOM 223 CZ2 TRP 28 -7.842 24.714 20.349 1.00 0.00 7LYZ 258 ATOM 224 CZ3 TRP 28 -5.544 23.885 20.359 1.00 0.00 7LYZ 259 ATOM 225 CH2 TRP 28 -6.680 24.352 21.025 1.00 0.00 7LYZ 260 ATOM 226 N VAL 29 -4.803 24.249 13.018 1.00 0.00 7LYZ 261 ATOM 227 CA VAL 29 -4.133 23.828 11.782 1.00 0.00 7LYZ 262 ATOM 228 C VAL 29 -2.897 24.692 11.645 1.00 0.00 7LYZ 263 ATOM 229 O VAL 29 -1.835 24.216 11.205 1.00 0.00 7LYZ 264 ATOM 230 CB VAL 29 -5.050 24.026 10.575 1.00 0.00 7LYZ 265 ATOM 231 CG1 VAL 29 -4.501 23.412 9.289 1.00 0.00 7LYZ 266 ATOM 232 CG2 VAL 29 -6.473 23.555 10.863 1.00 0.00 7LYZ 267 ATOM 233 N CYS 30 -3.028 25.944 12.057 1.00 0.00 7LYZ 268 ATOM 234 CA CYS 30 -1.985 26.972 11.963 1.00 0.00 7LYZ 269 ATOM 235 C CYS 30 -.833 26.746 12.919 1.00 0.00 7LYZ 270 ATOM 236 O CYS 30 .344 26.889 12.542 1.00 0.00 7LYZ 271 ATOM 237 CB CYS 30 -2.579 28.354 12.201 1.00 0.00 7LYZ 272 ATOM 238 SG CYS 30 -1.442 29.671 11.662 1.00 0.00 7LYZ 273 ATOM 239 N ALA 31 -1.131 26.385 14.160 1.00 0.00 7LYZ 274 ATOM 240 CA ALA 31 -.090 26.166 15.171 1.00 0.00 7LYZ 275 ATOM 241 C ALA 31 .742 24.963 14.782 1.00 0.00 7LYZ 276 ATOM 242 O ALA 31 1.977 24.969 14.932 1.00 0.00 7LYZ 277 ATOM 243 CB ALA 31 -.720 25.929 16.538 1.00 0.00 7LYZ 278 ATOM 244 N ALA 32 .067 23.951 14.261 1.00 0.00 7LYZ 279 ATOM 245 CA ALA 32 .646 22.666 13.853 1.00 0.00 7LYZ 280 ATOM 246 C ALA 32 1.419 22.795 12.558 1.00 0.00 7LYZ 281 ATOM 247 O ALA 32 2.386 22.050 12.318 1.00 0.00 7LYZ 282 ATOM 248 CB ALA 32 -.448 21.619 13.690 1.00 0.00 7LYZ 283 ATOM 249 N LYS 33 1.018 23.730 11.712 1.00 0.00 7LYZ 284 ATOM 250 CA LYS 33 1.640 23.991 10.409 1.00 0.00 7LYZ 285 ATOM 251 C LYS 33 3.010 24.592 10.634 1.00 0.00 7LYZ 286 ATOM 252 O LYS 33 3.988 24.215 9.963 1.00 0.00 7LYZ 287 ATOM 253 CB LYS 33 .800 24.978 9.599 1.00 0.00 7LYZ 288 ATOM 254 CG LYS 33 1.638 25.923 8.739 1.00 0.00 7LYZ 289 ATOM 255 CD LYS 33 2.695 25.171 7.940 1.00 0.00 7LYZ 290 ATOM 256 CE LYS 33 2.779 25.663 6.499 1.00 0.00 7LYZ 291 ATOM 257 NZ LYS 33 4.179 25.657 6.057 1.00 0.00 7LYZ 292 ATOM 258 N PHE 34 3.113 25.479 11.613 1.00 0.00 7LYZ 293 ATOM 259 CA PHE 34 4.343 26.228 11.894 1.00 0.00 7LYZ 294 ATOM 260 C PHE 34 5.229 25.581 12.936 1.00 0.00 7LYZ 295 ATOM 261 O PHE 34 6.426 25.903 13.041 1.00 0.00 7LYZ 296 ATOM 262 CB PHE 34 4.044 27.660 12.345 1.00 0.00 7LYZ 297 ATOM 263 CG PHE 34 3.738 28.492 11.076 1.00 0.00 7LYZ 298 ATOM 264 CD1 PHE 34 2.435 28.816 10.761 1.00 0.00 7LYZ 299 ATOM 265 CD2 PHE 34 4.763 28.879 10.240 1.00 0.00 7LYZ 300 ATOM 266 CE1 PHE 34 2.148 29.546 9.610 1.00 0.00 7LYZ 301 ATOM 267 CE2 PHE 34 4.488 29.612 9.087 1.00 0.00 7LYZ 302 ATOM 268 CZ PHE 34 3.178 29.947 8.769 1.00 0.00 7LYZ 303 ATOM 269 N GLU 35 4.656 24.665 13.699 1.00 0.00 7LYZ 304 ATOM 270 CA GLU 35 5.377 23.965 14.768 1.00 0.00 7LYZ 305 ATOM 271 C GLU 35 6.095 22.785 14.149 1.00 0.00 7LYZ 306 ATOM 272 O GLU 35 7.310 22.604 14.348 1.00 0.00 7LYZ 307 ATOM 273 CB GLU 35 4.468 23.456 15.887 1.00 0.00 7LYZ 308 ATOM 274 CG GLU 35 5.193 23.349 17.235 1.00 0.00 7LYZ 309 ATOM 275 CD GLU 35 5.314 24.740 17.833 1.00 0.00 7LYZ 310 ATOM 276 OE1 GLU 35 6.437 25.131 18.226 1.00 0.00 7LYZ 311 ATOM 277 OE2 GLU 35 4.310 25.479 17.987 1.00 0.00 7LYZ 312 ATOM 278 N SER 36 5.390 21.995 13.345 1.00 0.00 7LYZ 313 ATOM 279 CA SER 36 5.989 20.772 12.799 1.00 0.00 7LYZ 314 ATOM 280 C SER 36 5.897 20.542 11.306 1.00 0.00 7LYZ 315 ATOM 281 O SER 36 6.687 19.771 10.732 1.00 0.00 7LYZ 316 ATOM 282 CB SER 36 5.365 19.570 13.484 1.00 0.00 7LYZ 317 ATOM 283 OG SER 36 3.977 19.833 13.572 1.00 0.00 7LYZ 318 ATOM 284 N ASN 37 4.952 21.160 10.609 1.00 0.00 7LYZ 319 ATOM 285 CA ASN 37 4.780 21.019 9.159 1.00 0.00 7LYZ 320 ATOM 286 C ASN 37 3.861 19.852 8.865 1.00 0.00 7LYZ 321 ATOM 287 O ASN 37 3.983 19.195 7.816 1.00 0.00 7LYZ 322 ATOM 288 CB ASN 37 6.069 20.905 8.362 1.00 0.00 7LYZ 323 ATOM 289 CG ASN 37 6.139 22.065 7.382 1.00 0.00 7LYZ 324 ATOM 290 OD1 ASN 37 5.966 23.237 7.781 1.00 0.00 7LYZ 325 ATOM 291 ND2 ASN 37 6.214 21.710 6.112 1.00 0.00 7LYZ 326 ATOM 292 N PHE 38 2.912 19.598 9.749 1.00 0.00 7LYZ 327 ATOM 293 CA PHE 38 1.955 18.486 9.715 1.00 0.00 7LYZ 328 ATOM 294 C PHE 38 2.732 17.200 9.898 1.00 0.00 7LYZ 329 ATOM 295 O PHE 38 2.272 16.116 9.493 1.00 0.00 7LYZ 330 ATOM 296 CB PHE 38 1.219 18.412 8.374 1.00 0.00 7LYZ 331 ATOM 297 CG PHE 38 .875 19.861 7.954 1.00 0.00 7LYZ 332 ATOM 298 CD1 PHE 38 .145 20.669 8.799 1.00 0.00 7LYZ 333 ATOM 299 CD2 PHE 38 1.267 20.334 6.720 1.00 0.00 7LYZ 334 ATOM 300 CE1 PHE 38 -.187 21.969 8.420 1.00 0.00 7LYZ 335 ATOM 301 CE2 PHE 38 .943 21.633 6.332 1.00 0.00 7LYZ 336 ATOM 302 CZ PHE 38 .213 22.454 7.182 1.00 0.00 7LYZ 337 ATOM 303 N ASN 39 3.891 17.256 10.534 1.00 0.00 7LYZ 338 ATOM 304 CA ASN 39 4.824 16.143 10.746 1.00 0.00 7LYZ 339 ATOM 305 C ASN 39 4.677 15.642 12.166 1.00 0.00 7LYZ 340 ATOM 306 O ASN 39 5.230 16.234 13.110 1.00 0.00 7LYZ 341 ATOM 307 CB ASN 39 6.278 16.449 10.428 1.00 0.00 7LYZ 342 ATOM 308 CG ASN 39 7.053 15.141 10.394 1.00 0.00 7LYZ 343 ATOM 309 OD1 ASN 39 6.517 14.082 10.784 1.00 0.00 7LYZ 344 ATOM 310 ND2 ASN 39 8.335 15.268 10.101 1.00 0.00 7LYZ 345 ATOM 311 N THR 40 3.963 14.539 12.325 1.00 0.00 7LYZ 346 ATOM 312 CA THR 40 3.639 13.880 13.595 1.00 0.00 7LYZ 347 ATOM 313 C THR 40 4.853 13.234 14.227 1.00 0.00 7LYZ 348 ATOM 314 O THR 40 4.858 12.935 15.435 1.00 0.00 7LYZ 349 ATOM 315 CB THR 40 2.562 12.822 13.401 1.00 0.00 7LYZ 350 ATOM 316 OG1 THR 40 3.127 11.725 12.693 1.00 0.00 7LYZ 351 ATOM 317 CG2 THR 40 1.354 13.355 12.640 1.00 0.00 7LYZ 352 ATOM 318 N GLN 41 5.914 13.050 13.454 1.00 0.00 7LYZ 353 ATOM 319 CA GLN 41 7.121 12.348 13.907 1.00 0.00 7LYZ 354 ATOM 320 C GLN 41 8.252 13.294 14.246 1.00 0.00 7LYZ 355 ATOM 321 O GLN 41 9.358 12.857 14.613 1.00 0.00 7LYZ 356 ATOM 322 CB GLN 41 7.638 11.321 12.907 1.00 0.00 7LYZ 357 ATOM 323 CG GLN 41 7.488 9.902 13.444 1.00 0.00 7LYZ 358 ATOM 324 CD GLN 41 7.624 8.906 12.294 1.00 0.00 7LYZ 359 ATOM 325 OE1 GLN 41 7.932 9.297 11.143 1.00 0.00 7LYZ 360 ATOM 326 NE2 GLN 41 7.331 7.657 12.598 1.00 0.00 7LYZ 361 ATOM 327 N ALA 42 7.996 14.589 14.133 1.00 0.00 7LYZ 362 ATOM 328 CA ALA 42 9.004 15.615 14.422 1.00 0.00 7LYZ 363 ATOM 329 C ALA 42 9.370 15.535 15.888 1.00 0.00 7LYZ 364 ATOM 330 O ALA 42 8.530 15.183 16.736 1.00 0.00 7LYZ 365 ATOM 331 CB ALA 42 8.455 17.001 14.110 1.00 0.00 7LYZ 366 ATOM 332 N THR 43 10.630 15.835 16.161 1.00 0.00 7LYZ 367 ATOM 333 CA THR 43 11.189 15.890 17.516 1.00 0.00 7LYZ 368 ATOM 334 C THR 43 12.168 17.044 17.484 1.00 0.00 7LYZ 369 ATOM 335 O THR 43 12.913 17.219 16.503 1.00 0.00 7LYZ 370 ATOM 336 CB THR 43 11.945 14.612 17.847 1.00 0.00 7LYZ 371 ATOM 337 OG1 THR 43 12.998 14.451 16.904 1.00 0.00 7LYZ 372 ATOM 338 CG2 THR 43 11.044 13.382 17.823 1.00 0.00 7LYZ 373 ATOM 339 N ASN 44 12.144 17.859 18.527 1.00 0.00 7LYZ 374 ATOM 340 CA ASN 44 13.072 18.983 18.701 1.00 0.00 7LYZ 375 ATOM 341 C ASN 44 13.649 18.782 20.085 1.00 0.00 7LYZ 376 ATOM 342 O ASN 44 12.976 18.243 20.983 1.00 0.00 7LYZ 377 ATOM 343 CB ASN 44 12.449 20.362 18.569 1.00 0.00 7LYZ 378 ATOM 344 CG ASN 44 11.546 20.373 17.347 1.00 0.00 7LYZ 379 ATOM 345 OD1 ASN 44 11.837 19.689 16.343 1.00 0.00 7LYZ 380 ATOM 346 ND2 ASN 44 10.577 21.271 17.386 1.00 0.00 7LYZ 381 ATOM 347 N ARG 45 14.880 19.241 20.263 1.00 0.00 7LYZ 382 ATOM 348 CA ARG 45 15.554 19.046 21.552 1.00 0.00 7LYZ 383 ATOM 349 C ARG 45 16.114 20.364 22.043 1.00 0.00 7LYZ 384 ATOM 350 O ARG 45 17.259 20.728 21.720 1.00 0.00 7LYZ 385 ATOM 351 CB ARG 45 16.704 18.043 21.433 1.00 0.00 7LYZ 386 ATOM 352 CG ARG 45 17.609 17.939 22.676 1.00 0.00 7LYZ 387 ATOM 353 CD ARG 45 17.511 16.550 23.276 1.00 0.00 7LYZ 388 ATOM 354 NE ARG 45 17.323 16.615 24.734 1.00 0.00 7LYZ 389 ATOM 355 CZ ARG 45 17.654 15.607 25.571 1.00 0.00 7LYZ 390 ATOM 356 NH1 ARG 45 18.183 14.468 25.100 1.00 0.00 7LYZ 391 ATOM 357 NH2 ARG 45 17.454 15.761 26.867 1.00 0.00 7LYZ 392 ATOM 358 N ASN 46 15.298 21.059 22.818 1.00 0.00 7LYZ 393 ATOM 359 CA ASN 46 15.573 22.355 23.449 1.00 0.00 7LYZ 394 ATOM 360 C ASN 46 16.856 22.295 24.249 1.00 0.00 7LYZ 395 ATOM 361 O ASN 46 17.641 21.338 24.121 1.00 0.00 7LYZ 396 ATOM 362 CB ASN 46 14.438 22.920 24.287 1.00 0.00 7LYZ 397 ATOM 363 CG ASN 46 13.149 22.827 23.486 1.00 0.00 7LYZ 398 ATOM 364 OD1 ASN 46 12.379 21.855 23.645 1.00 0.00 7LYZ 399 ATOM 365 ND2 ASN 46 13.027 23.731 22.530 1.00 0.00 7LYZ 400 ATOM 366 N THR 47 17.058 23.301 25.084 1.00 0.00 7LYZ 401 ATOM 367 CA THR 47 18.261 23.424 25.915 1.00 0.00 7LYZ 402 ATOM 368 C THR 47 18.152 22.517 27.122 1.00 0.00 7LYZ 403 ATOM 369 O THR 47 18.803 21.458 27.182 1.00 0.00 7LYZ 404 ATOM 370 CB THR 47 18.452 24.857 26.391 1.00 0.00 7LYZ 405 ATOM 371 OG1 THR 47 17.185 25.381 26.769 1.00 0.00 7LYZ 406 ATOM 372 CG2 THR 47 19.075 25.746 25.320 1.00 0.00 7LYZ 407 ATOM 373 N ASP 48 17.293 22.896 28.046 1.00 0.00 7LYZ 408 ATOM 374 CA ASP 48 16.935 22.414 29.384 1.00 0.00 7LYZ 409 ATOM 375 C ASP 48 16.752 20.936 29.653 1.00 0.00 7LYZ 410 ATOM 376 O ASP 48 16.484 20.525 30.797 1.00 0.00 7LYZ 411 ATOM 377 CB ASP 48 15.670 23.130 29.870 1.00 0.00 7LYZ 412 ATOM 378 CG ASP 48 14.412 22.782 29.063 1.00 0.00 7LYZ 413 ATOM 379 OD1 ASP 48 14.397 22.785 27.808 1.00 0.00 7LYZ 414 ATOM 380 OD2 ASP 48 13.384 22.398 29.674 1.00 0.00 7LYZ 415 ATOM 381 N GLY 49 16.842 20.047 28.671 1.00 0.00 7LYZ 416 ATOM 382 CA GLY 49 16.694 18.622 28.983 1.00 0.00 7LYZ 417 ATOM 383 C GLY 49 15.359 18.105 28.490 1.00 0.00 7LYZ 418 ATOM 384 O GLY 49 15.100 16.888 28.516 1.00 0.00 7LYZ 419 ATOM 385 N SER 50 14.492 19.007 28.048 1.00 0.00 7LYZ 420 ATOM 386 CA SER 50 13.185 18.578 27.539 1.00 0.00 7LYZ 421 ATOM 387 C SER 50 13.347 18.288 26.063 1.00 0.00 7LYZ 422 ATOM 388 O SER 50 14.453 18.420 25.507 1.00 0.00 7LYZ 423 ATOM 389 CB SER 50 12.204 19.730 27.670 1.00 0.00 7LYZ 424 ATOM 390 OG SER 50 12.792 20.836 27.013 1.00 0.00 7LYZ 425 ATOM 391 N THR 51 12.253 17.893 25.434 1.00 0.00 7LYZ 426 ATOM 392 CA THR 51 12.242 17.574 24.002 1.00 0.00 7LYZ 427 ATOM 393 C THR 51 10.797 17.775 23.600 1.00 0.00 7LYZ 428 ATOM 394 O THR 51 9.877 17.584 24.416 1.00 0.00 7LYZ 429 ATOM 395 CB THR 51 12.622 16.120 23.763 1.00 0.00 7LYZ 430 ATOM 396 OG1 THR 51 14.027 16.048 23.550 1.00 0.00 7LYZ 431 ATOM 397 CG2 THR 51 11.891 15.517 22.568 1.00 0.00 7LYZ 432 ATOM 398 N ASP 52 10.564 18.143 22.349 1.00 0.00 7LYZ 433 ATOM 399 CA ASP 52 9.194 18.413 21.899 1.00 0.00 7LYZ 434 ATOM 400 C ASP 52 8.806 17.313 20.935 1.00 0.00 7LYZ 435 ATOM 401 O ASP 52 9.623 16.879 20.103 1.00 0.00 7LYZ 436 ATOM 402 CB ASP 52 9.154 19.737 21.127 1.00 0.00 7LYZ 437 ATOM 403 CG ASP 52 9.570 20.954 21.963 1.00 0.00 7LYZ 438 ATOM 404 OD1 ASP 52 9.029 21.232 23.061 1.00 0.00 7LYZ 439 ATOM 405 OD2 ASP 52 10.542 21.652 21.581 1.00 0.00 7LYZ 440 ATOM 406 N TYR 53 7.537 16.924 20.983 1.00 0.00 7LYZ 441 ATOM 407 CA TYR 53 7.075 15.740 20.249 1.00 0.00 7LYZ 442 ATOM 408 C TYR 53 5.804 15.917 19.447 1.00 0.00 7LYZ 443 ATOM 409 O TYR 53 4.860 16.595 19.892 1.00 0.00 7LYZ 444 ATOM 410 CB TYR 53 6.874 14.532 21.165 1.00 0.00 7LYZ 445 ATOM 411 CG TYR 53 8.150 14.100 21.908 1.00 0.00 7LYZ 446 ATOM 412 CD1 TYR 53 8.965 13.132 21.362 1.00 0.00 7LYZ 447 ATOM 413 CD2 TYR 53 8.458 14.654 23.135 1.00 0.00 7LYZ 448 ATOM 414 CE1 TYR 53 10.100 12.704 22.047 1.00 0.00 7LYZ 449 ATOM 415 CE2 TYR 53 9.586 14.230 23.830 1.00 0.00 7LYZ 450 ATOM 416 CZ TYR 53 10.406 13.253 23.286 1.00 0.00 7LYZ 451 ATOM 417 OH TYR 53 11.511 12.817 23.984 1.00 0.00 7LYZ 452 ATOM 418 N GLY 54 5.816 15.345 18.253 1.00 0.00 7LYZ 453 ATOM 419 CA GLY 54 4.685 15.256 17.323 1.00 0.00 7LYZ 454 ATOM 420 C GLY 54 4.443 16.512 16.514 1.00 0.00 7LYZ 455 ATOM 421 O GLY 54 5.333 17.373 16.394 1.00 0.00 7LYZ 456 ATOM 422 N ILE 55 3.223 16.574 16.018 1.00 0.00 7LYZ 457 ATOM 423 CA ILE 55 2.542 17.546 15.155 1.00 0.00 7LYZ 458 ATOM 424 C ILE 55 2.282 18.841 15.894 1.00 0.00 7LYZ 459 ATOM 425 O ILE 55 2.200 19.919 15.278 1.00 0.00 7LYZ 460 ATOM 426 CB ILE 55 1.227 16.980 14.622 1.00 0.00 7LYZ 461 ATOM 427 CG1 ILE 55 .578 17.856 13.552 1.00 0.00 7LYZ 462 ATOM 428 CG2 ILE 55 .253 16.653 15.751 1.00 0.00 7LYZ 463 ATOM 429 CD1 ILE 55 .980 17.380 12.170 1.00 0.00 7LYZ 464 ATOM 430 N LEU 56 2.179 18.804 17.216 1.00 0.00 7LYZ 465 ATOM 431 CA LEU 56 1.857 20.009 17.989 1.00 0.00 7LYZ 466 ATOM 432 C LEU 56 3.032 20.429 18.845 1.00 0.00 7LYZ 467 ATOM 433 O LEU 56 3.079 21.568 19.345 1.00 0.00 7LYZ 468 ATOM 434 CB LEU 56 .607 19.796 18.839 1.00 0.00 7LYZ 469 ATOM 435 CG LEU 56 -.615 20.583 18.368 1.00 0.00 7LYZ 470 ATOM 436 CD1 LEU 56 -.340 21.421 17.124 1.00 0.00 7LYZ 471 ATOM 437 CD2 LEU 56 -1.800 19.665 18.142 1.00 0.00 7LYZ 472 ATOM 438 N GLN 57 3.969 19.518 19.050 1.00 0.00 7LYZ 473 ATOM 439 CA GLN 57 5.216 19.733 19.792 1.00 0.00 7LYZ 474 ATOM 440 C GLN 57 5.002 19.959 21.273 1.00 0.00 7LYZ 475 ATOM 441 O GLN 57 5.239 21.066 21.789 1.00 0.00 7LYZ 476 ATOM 442 CB GLN 57 6.058 20.882 19.249 1.00 0.00 7LYZ 477 ATOM 443 CG GLN 57 6.381 20.682 17.773 1.00 0.00 7LYZ 478 ATOM 444 CD GLN 57 7.639 19.827 17.640 1.00 0.00 7LYZ 479 ATOM 445 OE1 GLN 57 8.673 20.289 17.099 1.00 0.00 7LYZ 480 ATOM 446 NE2 GLN 57 7.520 18.585 18.069 1.00 0.00 7LYZ 481 ATOM 447 N ILE 58 4.562 18.899 21.929 1.00 0.00 7LYZ 482 ATOM 448 CA ILE 58 4.318 19.025 23.370 1.00 0.00 7LYZ 483 ATOM 449 C ILE 58 5.593 18.637 24.087 1.00 0.00 7LYZ 484 ATOM 450 O ILE 58 6.227 17.620 23.752 1.00 0.00 7LYZ 485 ATOM 451 CB ILE 58 3.175 18.113 23.815 1.00 0.00 7LYZ 486 ATOM 452 CG1 ILE 58 1.848 18.423 23.125 1.00 0.00 7LYZ 487 ATOM 453 CG2 ILE 58 3.029 18.090 25.335 1.00 0.00 7LYZ 488 ATOM 454 CD1 ILE 58 .905 17.243 23.249 1.00 0.00 7LYZ 489 ATOM 455 N ASN 59 5.903 19.436 25.090 1.00 0.00 7LYZ 490 ATOM 456 CA ASN 59 7.070 19.512 25.976 1.00 0.00 7LYZ 491 ATOM 457 C ASN 59 7.017 18.443 27.046 1.00 0.00 7LYZ 492 ATOM 458 O ASN 59 6.012 18.316 27.768 1.00 0.00 7LYZ 493 ATOM 459 CB ASN 59 7.329 20.878 26.589 1.00 0.00 7LYZ 494 ATOM 460 CG ASN 59 8.765 20.924 27.085 1.00 0.00 7LYZ 495 ATOM 461 OD1 ASN 59 9.066 20.421 28.189 1.00 0.00 7LYZ 496 ATOM 462 ND2 ASN 59 9.578 21.668 26.355 1.00 0.00 7LYZ 497 ATOM 463 N SER 60 8.106 17.703 27.191 1.00 0.00 7LYZ 498 ATOM 464 CA SER 60 8.249 16.562 28.103 1.00 0.00 7LYZ 499 ATOM 465 C SER 60 8.315 16.889 29.579 1.00 0.00 7LYZ 500 ATOM 466 O SER 60 8.077 16.018 30.434 1.00 0.00 7LYZ 501 ATOM 467 CB SER 60 9.515 15.804 27.748 1.00 0.00 7LYZ 502 ATOM 468 OG SER 60 10.559 16.759 27.712 1.00 0.00 7LYZ 503 ATOM 469 N ARG 61 8.608 18.128 29.954 1.00 0.00 7LYZ 504 ATOM 470 CA ARG 61 8.741 18.474 31.374 1.00 0.00 7LYZ 505 ATOM 471 C ARG 61 7.447 18.804 32.086 1.00 0.00 7LYZ 506 ATOM 472 O ARG 61 7.400 18.852 33.328 1.00 0.00 7LYZ 507 ATOM 473 CB ARG 61 9.718 19.634 31.576 1.00 0.00 7LYZ 508 ATOM 474 CG ARG 61 9.811 20.163 33.020 1.00 0.00 7LYZ 509 ATOM 475 CD ARG 61 11.236 20.579 33.331 1.00 0.00 7LYZ 510 ATOM 476 NE ARG 61 11.713 21.591 32.375 1.00 0.00 7LYZ 511 ATOM 477 CZ ARG 61 10.889 22.433 31.713 1.00 0.00 7LYZ 512 ATOM 478 NH1 ARG 61 9.562 22.385 31.899 1.00 0.00 7LYZ 513 ATOM 479 NH2 ARG 61 11.411 23.314 30.879 1.00 0.00 7LYZ 514 ATOM 480 N TRP 62 6.363 19.088 31.370 1.00 0.00 7LYZ 515 ATOM 481 CA TRP 62 5.085 19.343 32.044 1.00 0.00 7LYZ 516 ATOM 482 C TRP 62 4.138 18.203 31.733 1.00 0.00 7LYZ 517 ATOM 483 O TRP 62 3.590 17.564 32.649 1.00 0.00 7LYZ 518 ATOM 484 CB TRP 62 4.502 20.655 31.557 1.00 0.00 7LYZ 519 ATOM 485 CG TRP 62 5.511 21.813 31.565 1.00 0.00 7LYZ 520 ATOM 486 CD1 TRP 62 6.390 22.147 30.608 1.00 0.00 7LYZ 521 ATOM 487 CD2 TRP 62 5.666 22.782 32.560 1.00 0.00 7LYZ 522 ATOM 488 NE1 TRP 62 7.126 23.282 31.006 1.00 0.00 7LYZ 523 ATOM 489 CE2 TRP 62 6.701 23.653 32.144 1.00 0.00 7LYZ 524 ATOM 490 CE3 TRP 62 5.009 22.969 33.766 1.00 0.00 7LYZ 525 ATOM 491 CZ2 TRP 62 7.124 24.742 32.885 1.00 0.00 7LYZ 526 ATOM 492 CZ3 TRP 62 5.442 24.063 34.521 1.00 0.00 7LYZ 527 ATOM 493 CH2 TRP 62 6.461 24.919 34.096 1.00 0.00 7LYZ 528 ATOM 494 N TRP 63 4.105 17.899 30.449 1.00 0.00 7LYZ 529 ATOM 495 CA TRP 63 3.096 17.120 29.723 1.00 0.00 7LYZ 530 ATOM 496 C TRP 63 3.260 15.639 29.458 1.00 0.00 7LYZ 531 ATOM 497 O TRP 63 2.271 14.884 29.434 1.00 0.00 7LYZ 532 ATOM 498 CB TRP 63 2.716 17.841 28.445 1.00 0.00 7LYZ 533 ATOM 499 CG TRP 63 2.493 19.349 28.636 1.00 0.00 7LYZ 534 ATOM 500 CD1 TRP 63 3.209 20.359 28.120 1.00 0.00 7LYZ 535 ATOM 501 CD2 TRP 63 1.456 19.960 29.346 1.00 0.00 7LYZ 536 ATOM 502 NE1 TRP 63 2.666 21.594 28.534 1.00 0.00 7LYZ 537 ATOM 503 CE2 TRP 63 1.642 21.359 29.246 1.00 0.00 7LYZ 538 ATOM 504 CE3 TRP 63 .394 19.424 30.058 1.00 0.00 7LYZ 539 ATOM 505 CZ2 TRP 63 .793 22.284 29.828 1.00 0.00 7LYZ 540 ATOM 506 CZ3 TRP 63 -.459 20.357 30.656 1.00 0.00 7LYZ 541 ATOM 507 CH2 TRP 63 -.267 21.736 30.544 1.00 0.00 7LYZ 542 ATOM 508 N CYS 64 4.483 15.185 29.204 1.00 0.00 7LYZ 543 ATOM 509 CA CYS 64 4.564 13.728 29.047 1.00 0.00 7LYZ 544 ATOM 510 C CYS 64 5.757 13.094 29.729 1.00 0.00 7LYZ 545 ATOM 511 O CYS 64 6.553 13.784 30.391 1.00 0.00 7LYZ 546 ATOM 512 CB CYS 64 4.564 13.353 27.571 1.00 0.00 7LYZ 547 ATOM 513 SG CYS 64 5.793 14.319 26.636 1.00 0.00 7LYZ 548 ATOM 514 N ASN 65 5.952 11.792 29.559 1.00 0.00 7LYZ 549 ATOM 515 CA ASN 65 7.004 11.041 30.254 1.00 0.00 7LYZ 550 ATOM 516 C ASN 65 7.884 10.292 29.277 1.00 0.00 7LYZ 551 ATOM 517 O ASN 65 7.471 9.265 28.708 1.00 0.00 7LYZ 552 ATOM 518 CB ASN 65 6.518 10.121 31.361 1.00 0.00 7LYZ 553 ATOM 519 CG ASN 65 7.727 9.482 32.027 1.00 0.00 7LYZ 554 ATOM 520 OD1 ASN 65 8.771 10.146 32.206 1.00 0.00 7LYZ 555 ATOM 521 ND2 ASN 65 7.626 8.179 32.218 1.00 0.00 7LYZ 556 ATOM 522 N ASP 66 9.083 10.801 29.026 1.00 0.00 7LYZ 557 ATOM 523 CA ASP 66 10.050 10.110 28.165 1.00 0.00 7LYZ 558 ATOM 524 C ASP 66 11.184 9.629 29.045 1.00 0.00 7LYZ 559 ATOM 525 O ASP 66 12.148 9.011 28.558 1.00 0.00 7LYZ 560 ATOM 526 CB ASP 66 10.640 11.099 27.153 1.00 0.00 7LYZ 561 ATOM 527 CG ASP 66 11.345 12.299 27.799 1.00 0.00 7LYZ 562 ATOM 528 OD1 ASP 66 11.267 12.543 29.028 1.00 0.00 7LYZ 563 ATOM 529 OD2 ASP 66 12.094 13.018 27.092 1.00 0.00 7LYZ 564 ATOM 530 N GLY 67 11.101 9.966 30.321 1.00 0.00 7LYZ 565 ATOM 531 CA GLY 67 11.945 9.538 31.443 1.00 0.00 7LYZ 566 ATOM 532 C GLY 67 13.375 10.033 31.391 1.00 0.00 7LYZ 567 ATOM 533 O GLY 67 14.221 9.618 32.205 1.00 0.00 7LYZ 568 ATOM 534 N ARG 68 13.723 10.899 30.448 1.00 0.00 7LYZ 569 ATOM 535 CA ARG 68 15.099 11.406 30.417 1.00 0.00 7LYZ 570 ATOM 536 C ARG 68 15.027 12.909 30.575 1.00 0.00 7LYZ 571 ATOM 537 O ARG 68 16.012 13.624 30.314 1.00 0.00 7LYZ 572 ATOM 538 CB ARG 68 15.782 11.088 29.085 1.00 0.00 7LYZ 573 ATOM 539 CG ARG 68 15.301 11.932 27.889 1.00 0.00 7LYZ 574 ATOM 540 CD ARG 68 15.792 11.322 26.591 1.00 0.00 7LYZ 575 ATOM 541 NE ARG 68 15.670 12.276 25.477 1.00 0.00 7LYZ 576 ATOM 542 CZ ARG 68 16.660 12.508 24.587 1.00 0.00 7LYZ 577 ATOM 543 NH1 ARG 68 17.831 11.862 24.677 1.00 0.00 7LYZ 578 ATOM 544 NH2 ARG 68 16.455 13.379 23.616 1.00 0.00 7LYZ 579 ATOM 545 N THR 69 13.867 13.389 30.999 1.00 0.00 7LYZ 580 ATOM 546 CA THR 69 13.608 14.815 31.224 1.00 0.00 7LYZ 581 ATOM 547 C THR 69 13.376 15.009 32.707 1.00 0.00 7LYZ 582 ATOM 548 O THR 69 12.357 14.553 33.257 1.00 0.00 7LYZ 583 ATOM 549 CB THR 69 12.368 15.271 30.468 1.00 0.00 7LYZ 584 ATOM 550 OG1 THR 69 12.663 15.278 29.076 1.00 0.00 7LYZ 585 ATOM 551 CG2 THR 69 11.901 16.657 30.900 1.00 0.00 7LYZ 586 ATOM 552 N PRO 70 14.325 15.681 33.363 1.00 0.00 7LYZ 587 ATOM 553 CA PRO 70 14.123 15.886 34.801 1.00 0.00 7LYZ 588 ATOM 554 C PRO 70 12.976 16.857 34.983 1.00 0.00 7LYZ 589 ATOM 555 O PRO 70 12.266 17.191 34.017 1.00 0.00 7LYZ 590 ATOM 556 CB PRO 70 15.444 16.504 35.272 1.00 0.00 7LYZ 591 ATOM 557 CG PRO 70 16.078 17.023 34.014 1.00 0.00 7LYZ 592 ATOM 558 CD PRO 70 15.761 15.913 32.930 1.00 0.00 7LYZ 593 ATOM 559 N GLY 71 12.798 17.302 36.217 1.00 0.00 7LYZ 594 ATOM 560 CA GLY 71 11.765 18.260 36.626 1.00 0.00 7LYZ 595 ATOM 561 C GLY 71 10.436 17.849 36.030 1.00 0.00 7LYZ 596 ATOM 562 O GLY 71 9.495 18.660 35.954 1.00 0.00 7LYZ 597 ATOM 563 N SER 72 10.342 16.587 35.641 1.00 0.00 7LYZ 598 ATOM 564 CA SER 72 9.165 16.007 34.985 1.00 0.00 7LYZ 599 ATOM 565 C SER 72 7.917 15.803 35.816 1.00 0.00 7LYZ 600 ATOM 566 O SER 72 7.972 15.220 36.914 1.00 0.00 7LYZ 601 ATOM 567 CB SER 72 9.543 14.660 34.396 1.00 0.00 7LYZ 602 ATOM 568 OG SER 72 8.332 14.019 34.046 1.00 0.00 7LYZ 603 ATOM 569 N ARG 73 6.866 16.381 35.265 1.00 0.00 7LYZ 604 ATOM 570 CA ARG 73 5.480 16.191 35.705 1.00 0.00 7LYZ 605 ATOM 571 C ARG 73 4.915 15.315 34.608 1.00 0.00 7LYZ 606 ATOM 572 O ARG 73 5.592 15.043 33.600 1.00 0.00 7LYZ 607 ATOM 573 CB ARG 73 4.711 17.514 35.716 1.00 0.00 7LYZ 608 ATOM 574 CG ARG 73 4.663 18.229 37.080 1.00 0.00 7LYZ 609 ATOM 575 CD ARG 73 4.847 19.722 36.892 1.00 0.00 7LYZ 610 ATOM 576 NE ARG 73 5.015 20.402 38.187 1.00 0.00 7LYZ 611 ATOM 577 CZ ARG 73 4.659 21.688 38.401 1.00 0.00 7LYZ 612 ATOM 578 NH1 ARG 73 4.121 22.425 37.419 1.00 0.00 7LYZ 613 ATOM 579 NH2 ARG 73 4.841 22.210 39.600 1.00 0.00 7LYZ 614 ATOM 580 N ASN 74 3.680 14.846 34.693 1.00 0.00 7LYZ 615 ATOM 581 CA ASN 74 3.135 13.923 33.691 1.00 0.00 7LYZ 616 ATOM 582 C ASN 74 1.653 14.230 33.699 1.00 0.00 7LYZ 617 ATOM 583 O ASN 74 .821 13.345 33.971 1.00 0.00 7LYZ 618 ATOM 584 CB ASN 74 3.383 12.449 33.967 1.00 0.00 7LYZ 619 ATOM 585 CG ASN 74 2.732 11.632 32.862 1.00 0.00 7LYZ 620 ATOM 586 OD1 ASN 74 2.637 10.390 32.970 1.00 0.00 7LYZ 621 ATOM 587 ND2 ASN 74 2.460 12.311 31.761 1.00 0.00 7LYZ 622 ATOM 588 N LEU 75 1.361 15.475 33.356 1.00 0.00 7LYZ 623 ATOM 589 CA LEU 75 .030 16.092 33.351 1.00 0.00 7LYZ 624 ATOM 590 C LEU 75 -.887 15.445 32.335 1.00 0.00 7LYZ 625 ATOM 591 O LEU 75 -2.122 15.477 32.483 1.00 0.00 7LYZ 626 ATOM 592 CB LEU 75 .125 17.599 33.122 1.00 0.00 7LYZ 627 ATOM 593 CG LEU 75 .083 18.433 34.402 1.00 0.00 7LYZ 628 ATOM 594 CD1 LEU 75 .371 17.613 35.656 1.00 0.00 7LYZ 629 ATOM 595 CD2 LEU 75 1.025 19.617 34.311 1.00 0.00 7LYZ 630 ATOM 596 N CYS 76 -.330 14.848 31.289 1.00 0.00 7LYZ 631 ATOM 597 CA CYS 76 -1.209 14.225 30.293 1.00 0.00 7LYZ 632 ATOM 598 C CYS 76 -1.283 12.728 30.503 1.00 0.00 7LYZ 633 ATOM 599 O CYS 76 -2.105 12.038 29.874 1.00 0.00 7LYZ 634 ATOM 600 CB CYS 76 -.706 14.516 28.885 1.00 0.00 7LYZ 635 ATOM 601 SG CYS 76 -1.173 16.192 28.343 1.00 0.00 7LYZ 636 ATOM 602 N ASN 77 -.421 12.192 31.358 1.00 0.00 7LYZ 637 ATOM 603 CA ASN 77 -.412 10.770 31.719 1.00 0.00 7LYZ 638 ATOM 604 C ASN 77 .018 9.974 30.505 1.00 0.00 7LYZ 639 ATOM 605 O ASN 77 -.362 8.800 30.347 1.00 0.00 7LYZ 640 ATOM 606 CB ASN 77 -1.719 10.236 32.280 1.00 0.00 7LYZ 641 ATOM 607 CG ASN 77 -1.446 9.611 33.638 1.00 0.00 7LYZ 642 ATOM 608 OD1 ASN 77 -.308 9.170 33.910 1.00 0.00 7LYZ 643 ATOM 609 ND2 ASN 77 -2.519 9.427 34.387 1.00 0.00 7LYZ 644 ATOM 610 N ILE 78 .872 10.572 29.687 1.00 0.00 7LYZ 645 ATOM 611 CA ILE 78 1.254 9.992 28.395 1.00 0.00 7LYZ 646 ATOM 612 C ILE 78 2.757 9.920 28.230 1.00 0.00 7LYZ 647 ATOM 613 O ILE 78 3.486 10.840 28.644 1.00 0.00 7LYZ 648 ATOM 614 CB ILE 78 .642 10.779 27.237 1.00 0.00 7LYZ 649 ATOM 615 CG1 ILE 78 .210 9.898 26.066 1.00 0.00 7LYZ 650 ATOM 616 CG2 ILE 78 1.553 11.915 26.782 1.00 0.00 7LYZ 651 ATOM 617 CD1 ILE 78 -1.080 9.177 26.400 1.00 0.00 7LYZ 652 ATOM 618 N PRO 79 3.219 8.785 27.701 1.00 0.00 7LYZ 653 ATOM 619 CA PRO 79 4.649 8.729 27.375 1.00 0.00 7LYZ 654 ATOM 620 C PRO 79 4.832 9.686 26.217 1.00 0.00 7LYZ 655 ATOM 621 O PRO 79 3.939 9.828 25.362 1.00 0.00 7LYZ 656 ATOM 622 CB PRO 79 4.865 7.279 26.927 1.00 0.00 7LYZ 657 ATOM 623 CG PRO 79 3.480 6.761 26.670 1.00 0.00 7LYZ 658 ATOM 624 CD PRO 79 2.607 7.386 27.835 1.00 0.00 7LYZ 659 ATOM 625 N CYS 80 5.970 10.361 26.103 1.00 0.00 7LYZ 660 ATOM 626 CA CYS 80 6.074 11.323 25.000 1.00 0.00 7LYZ 661 ATOM 627 C CYS 80 5.996 10.665 23.639 1.00 0.00 7LYZ 662 ATOM 628 O CYS 80 5.665 11.320 22.634 1.00 0.00 7LYZ 663 ATOM 629 CB CYS 80 7.370 12.116 25.107 1.00 0.00 7LYZ 664 ATOM 630 SG CYS 80 7.414 13.118 26.628 1.00 0.00 7LYZ 665 ATOM 631 N SER 81 6.257 9.366 23.536 1.00 0.00 7LYZ 666 ATOM 632 CA SER 81 6.260 8.684 22.237 1.00 0.00 7LYZ 667 ATOM 633 C SER 81 4.882 8.329 21.722 1.00 0.00 7LYZ 668 ATOM 634 O SER 81 4.721 7.941 20.551 1.00 0.00 7LYZ 669 ATOM 635 CB SER 81 7.045 7.391 22.363 1.00 0.00 7LYZ 670 ATOM 636 OG SER 81 6.266 6.524 23.164 1.00 0.00 7LYZ 671 ATOM 637 N ALA 82 3.866 8.405 22.571 1.00 0.00 7LYZ 672 ATOM 638 CA ALA 82 2.490 8.150 22.131 1.00 0.00 7LYZ 673 ATOM 639 C ALA 82 2.103 9.332 21.270 1.00 0.00 7LYZ 674 ATOM 640 O ALA 82 1.121 9.269 20.507 1.00 0.00 7LYZ 675 ATOM 641 CB ALA 82 1.556 8.067 23.331 1.00 0.00 7LYZ 676 ATOM 642 N LEU 83 2.899 10.384 21.381 1.00 0.00 7LYZ 677 ATOM 643 CA LEU 83 2.749 11.680 20.710 1.00 0.00 7LYZ 678 ATOM 644 C LEU 83 3.284 11.630 19.295 1.00 0.00 7LYZ 679 ATOM 645 O LEU 83 3.079 12.570 18.505 1.00 0.00 7LYZ 680 ATOM 646 CB LEU 83 3.420 12.793 21.512 1.00 0.00 7LYZ 681 ATOM 647 CG LEU 83 2.963 12.883 22.967 1.00 0.00 7LYZ 682 ATOM 648 CD1 LEU 83 3.976 13.583 23.867 1.00 0.00 7LYZ 683 ATOM 649 CD2 LEU 83 1.607 13.551 23.071 1.00 0.00 7LYZ 684 ATOM 650 N LEU 84 3.939 10.541 18.916 1.00 0.00 7LYZ 685 ATOM 651 CA LEU 84 4.574 10.407 17.600 1.00 0.00 7LYZ 686 ATOM 652 C LEU 84 3.883 9.400 16.705 1.00 0.00 7LYZ 687 ATOM 653 O LEU 84 4.395 9.054 15.625 1.00 0.00 7LYZ 688 ATOM 654 CB LEU 84 6.061 10.089 17.739 1.00 0.00 7LYZ 689 ATOM 655 CG LEU 84 6.882 11.196 18.397 1.00 0.00 7LYZ 690 ATOM 656 CD1 LEU 84 8.381 10.911 18.389 1.00 0.00 7LYZ 691 ATOM 657 CD2 LEU 84 6.592 12.541 17.761 1.00 0.00 7LYZ 692 ATOM 658 N SER 85 2.720 8.885 17.081 1.00 0.00 7LYZ 693 ATOM 659 CA SER 85 2.080 7.892 16.212 1.00 0.00 7LYZ 694 ATOM 660 C SER 85 1.357 8.629 15.105 1.00 0.00 7LYZ 695 ATOM 661 O SER 85 1.379 9.872 15.050 1.00 0.00 7LYZ 696 ATOM 662 CB SER 85 1.035 7.137 17.013 1.00 0.00 7LYZ 697 ATOM 663 OG SER 85 -.226 7.564 16.532 1.00 0.00 7LYZ 698 ATOM 664 N SER 86 .673 7.940 14.201 1.00 0.00 7LYZ 699 ATOM 665 CA SER 86 .009 8.578 13.058 1.00 0.00 7LYZ 700 ATOM 666 C SER 86 -1.389 9.063 13.374 1.00 0.00 7LYZ 701 ATOM 667 O SER 86 -1.945 9.913 12.655 1.00 0.00 7LYZ 702 ATOM 668 CB SER 86 -.106 7.569 11.930 1.00 0.00 7LYZ 703 ATOM 669 OG SER 86 1.212 7.154 11.625 1.00 0.00 7LYZ 704 ATOM 670 N ASP 87 -1.972 8.510 14.425 1.00 0.00 7LYZ 705 ATOM 671 CA ASP 87 -3.307 8.921 14.874 1.00 0.00 7LYZ 706 ATOM 672 C ASP 87 -3.048 10.057 15.841 1.00 0.00 7LYZ 707 ATOM 673 O ASP 87 -2.196 9.944 16.741 1.00 0.00 7LYZ 708 ATOM 674 CB ASP 87 -3.960 7.782 15.665 1.00 0.00 7LYZ 709 ATOM 675 CG ASP 87 -5.356 8.122 16.203 1.00 0.00 7LYZ 710 ATOM 676 OD1 ASP 87 -5.559 9.084 16.984 1.00 0.00 7LYZ 711 ATOM 677 OD2 ASP 87 -6.344 7.471 15.784 1.00 0.00 7LYZ 712 ATOM 678 N ILE 88 -3.796 11.146 15.712 1.00 0.00 7LYZ 713 ATOM 679 CA ILE 88 -3.571 12.350 16.520 1.00 0.00 7LYZ 714 ATOM 680 C ILE 88 -4.359 12.400 17.812 1.00 0.00 7LYZ 715 ATOM 681 O ILE 88 -4.434 13.454 18.470 1.00 0.00 7LYZ 716 ATOM 682 CB ILE 88 -3.832 13.616 15.704 1.00 0.00 7LYZ 717 ATOM 683 CG1 ILE 88 -5.263 13.716 15.180 1.00 0.00 7LYZ 718 ATOM 684 CG2 ILE 88 -2.807 13.788 14.586 1.00 0.00 7LYZ 719 ATOM 685 CD1 ILE 88 -5.626 15.164 14.919 1.00 0.00 7LYZ 720 ATOM 686 N THR 89 -4.941 11.282 18.224 1.00 0.00 7LYZ 721 ATOM 687 CA THR 89 -5.762 11.256 19.439 1.00 0.00 7LYZ 722 ATOM 688 C THR 89 -4.967 11.743 20.632 1.00 0.00 7LYZ 723 ATOM 689 O THR 89 -5.288 12.787 21.226 1.00 0.00 7LYZ 724 ATOM 690 CB THR 89 -6.268 9.849 19.725 1.00 0.00 7LYZ 725 ATOM 691 OG1 THR 89 -7.210 9.494 18.720 1.00 0.00 7LYZ 726 ATOM 692 CG2 THR 89 -6.919 9.735 21.100 1.00 0.00 7LYZ 727 ATOM 693 N ALA 90 -3.917 11.023 20.996 1.00 0.00 7LYZ 728 ATOM 694 CA ALA 90 -3.050 11.329 22.140 1.00 0.00 7LYZ 729 ATOM 695 C ALA 90 -2.642 12.786 22.176 1.00 0.00 7LYZ 730 ATOM 696 O ALA 90 -2.651 13.422 23.245 1.00 0.00 7LYZ 731 ATOM 697 CB ALA 90 -1.804 10.453 22.109 1.00 0.00 7LYZ 732 ATOM 698 N SER 91 -2.315 13.337 21.017 1.00 0.00 7LYZ 733 ATOM 699 CA SER 91 -1.832 14.713 20.849 1.00 0.00 7LYZ 734 ATOM 700 C SER 91 -2.940 15.733 20.996 1.00 0.00 7LYZ 735 ATOM 701 O SER 91 -2.715 16.848 21.501 1.00 0.00 7LYZ 736 ATOM 702 CB SER 91 -1.256 14.865 19.453 1.00 0.00 7LYZ 737 ATOM 703 OG SER 91 .066 14.365 19.506 1.00 0.00 7LYZ 738 ATOM 704 N VAL 92 -4.132 15.370 20.545 1.00 0.00 7LYZ 739 ATOM 705 CA VAL 92 -5.302 16.250 20.638 1.00 0.00 7LYZ 740 ATOM 706 C VAL 92 -5.696 16.268 22.099 1.00 0.00 7LYZ 741 ATOM 707 O VAL 92 -5.937 17.342 22.680 1.00 0.00 7LYZ 742 ATOM 708 CB VAL 92 -6.453 15.711 19.789 1.00 0.00 7LYZ 743 ATOM 709 CG1 VAL 92 -7.813 15.806 20.479 1.00 0.00 7LYZ 744 ATOM 710 CG2 VAL 92 -6.478 16.348 18.402 1.00 0.00 7LYZ 745 ATOM 711 N ASN 93 -5.755 15.073 22.668 1.00 0.00 7LYZ 746 ATOM 712 CA ASN 93 -6.102 14.849 24.075 1.00 0.00 7LYZ 747 ATOM 713 C ASN 93 -5.115 15.630 24.916 1.00 0.00 7LYZ 748 ATOM 714 O ASN 93 -5.507 16.346 25.855 1.00 0.00 7LYZ 749 ATOM 715 CB ASN 93 -6.147 13.393 24.507 1.00 0.00 7LYZ 750 ATOM 716 CG ASN 93 -7.515 12.825 24.162 1.00 0.00 7LYZ 751 ATOM 717 OD1 ASN 93 -8.522 13.565 24.166 1.00 0.00 7LYZ 752 ATOM 718 ND2 ASN 93 -7.552 11.509 24.044 1.00 0.00 7LYZ 753 ATOM 719 N CYS 94 -3.826 15.539 24.601 1.00 0.00 7LYZ 754 ATOM 720 CA CYS 94 -2.902 16.272 25.474 1.00 0.00 7LYZ 755 ATOM 721 C CYS 94 -2.929 17.759 25.192 1.00 0.00 7LYZ 756 ATOM 722 O CYS 94 -2.473 18.571 26.018 1.00 0.00 7LYZ 757 ATOM 723 CB CYS 94 -1.482 15.748 25.303 1.00 0.00 7LYZ 758 ATOM 724 SG CYS 94 -.352 16.468 26.538 1.00 0.00 7LYZ 759 ATOM 725 N ALA 95 -3.454 18.175 24.047 1.00 0.00 7LYZ 760 ATOM 726 CA ALA 95 -3.545 19.586 23.656 1.00 0.00 7LYZ 761 ATOM 727 C ALA 95 -4.643 20.299 24.417 1.00 0.00 7LYZ 762 ATOM 728 O ALA 95 -4.516 21.492 24.747 1.00 0.00 7LYZ 763 ATOM 729 CB ALA 95 -3.803 19.706 22.160 1.00 0.00 7LYZ 764 ATOM 730 N LYS 96 -5.723 19.590 24.710 1.00 0.00 7LYZ 765 ATOM 731 CA LYS 96 -6.883 20.134 25.425 1.00 0.00 7LYZ 766 ATOM 732 C LYS 96 -6.520 20.322 26.882 1.00 0.00 7LYZ 767 ATOM 733 O LYS 96 -6.996 21.265 27.539 1.00 0.00 7LYZ 768 ATOM 734 CB LYS 96 -8.069 19.174 25.337 1.00 0.00 7LYZ 769 ATOM 735 CG LYS 96 -8.386 18.734 23.909 1.00 0.00 7LYZ 770 ATOM 736 CD LYS 96 -9.259 17.485 23.883 1.00 0.00 7LYZ 771 ATOM 737 CE LYS 96 -10.356 17.576 22.828 1.00 0.00 7LYZ 772 ATOM 738 NZ LYS 96 -10.927 16.243 22.595 1.00 0.00 7LYZ 773 ATOM 739 N LYS 97 -5.681 19.425 27.381 1.00 0.00 7LYZ 774 ATOM 740 CA LYS 97 -5.247 19.488 28.781 1.00 0.00 7LYZ 775 ATOM 741 C LYS 97 -4.419 20.742 28.958 1.00 0.00 7LYZ 776 ATOM 742 O LYS 97 -4.587 21.481 29.946 1.00 0.00 7LYZ 777 ATOM 743 CB LYS 97 -4.382 18.278 29.132 1.00 0.00 7LYZ 778 ATOM 744 CG LYS 97 -5.092 17.266 30.029 1.00 0.00 7LYZ 779 ATOM 745 CD LYS 97 -4.815 17.526 31.505 1.00 0.00 7LYZ 780 ATOM 746 CE LYS 97 -5.963 17.060 32.394 1.00 0.00 7LYZ 781 ATOM 747 NZ LYS 97 -5.450 16.147 33.423 1.00 0.00 7LYZ 782 ATOM 748 N ILE 98 -3.542 21.009 28.001 1.00 0.00 7LYZ 783 ATOM 749 CA ILE 98 -2.636 22.163 28.038 1.00 0.00 7LYZ 784 ATOM 750 C ILE 98 -3.421 23.457 28.039 1.00 0.00 7LYZ 785 ATOM 751 O ILE 98 -3.449 24.182 29.050 1.00 0.00 7LYZ 786 ATOM 752 CB ILE 98 -1.672 22.142 26.852 1.00 0.00 7LYZ 787 ATOM 753 CG1 ILE 98 -.884 20.839 26.733 1.00 0.00 7LYZ 788 ATOM 754 CG2 ILE 98 -.752 23.360 26.850 1.00 0.00 7LYZ 789 ATOM 755 CD1 ILE 98 -.643 20.503 25.275 1.00 0.00 7LYZ 790 ATOM 756 N VAL 99 -4.074 23.713 26.920 1.00 0.00 7LYZ 791 ATOM 757 CA VAL 99 -4.865 24.909 26.605 1.00 0.00 7LYZ 792 ATOM 758 C VAL 99 -5.839 25.282 27.701 1.00 0.00 7LYZ 793 ATOM 759 O VAL 99 -6.106 26.474 27.936 1.00 0.00 7LYZ 794 ATOM 760 CB VAL 99 -5.605 24.734 25.279 1.00 0.00 7LYZ 795 ATOM 761 CG1 VAL 99 -7.020 25.311 25.294 1.00 0.00 7LYZ 796 ATOM 762 CG2 VAL 99 -4.791 25.266 24.103 1.00 0.00 7LYZ 797 ATOM 763 N SER 100 -6.337 24.294 28.426 1.00 0.00 7LYZ 798 ATOM 764 CA SER 100 -7.373 24.374 29.461 1.00 0.00 7LYZ 799 ATOM 765 C SER 100 -7.013 25.097 30.741 1.00 0.00 7LYZ 800 ATOM 766 O SER 100 -7.840 25.832 31.311 1.00 0.00 7LYZ 801 ATOM 767 CB SER 100 -7.801 22.968 29.839 1.00 0.00 7LYZ 802 ATOM 768 OG SER 100 -8.857 22.620 28.963 1.00 0.00 7LYZ 803 ATOM 769 N ASP 101 -5.773 24.932 31.176 1.00 0.00 7LYZ 804 ATOM 770 CA ASP 101 -5.331 25.489 32.459 1.00 0.00 7LYZ 805 ATOM 771 C ASP 101 -5.409 26.998 32.552 1.00 0.00 7LYZ 806 ATOM 772 O ASP 101 -6.190 27.546 33.351 1.00 0.00 7LYZ 807 ATOM 773 CB ASP 101 -3.877 25.086 32.725 1.00 0.00 7LYZ 808 ATOM 774 CG ASP 101 -3.681 23.579 32.940 1.00 0.00 7LYZ 809 ATOM 775 OD1 ASP 101 -4.632 22.813 33.232 1.00 0.00 7LYZ 810 ATOM 776 OD2 ASP 101 -2.548 23.078 32.737 1.00 0.00 7LYZ 811 ATOM 777 N GLY 102 -4.647 27.777 31.785 1.00 0.00 7LYZ 812 ATOM 778 CA GLY 102 -4.841 29.211 32.027 1.00 0.00 7LYZ 813 ATOM 779 C GLY 102 -4.073 30.149 31.121 1.00 0.00 7LYZ 814 ATOM 780 O GLY 102 -4.114 31.380 31.299 1.00 0.00 7LYZ 815 ATOM 781 N ASN 103 -3.340 29.670 30.123 1.00 0.00 7LYZG 8 ATOM 782 CA ASN 103 -2.617 30.635 29.287 1.00 0.00 7LYZG 9 ATOM 783 C ASN 103 -3.191 30.606 27.887 1.00 0.00 7LYZG 10 ATOM 784 O ASN 103 -3.111 31.602 27.146 1.00 0.00 7LYZG 11 ATOM 785 CB ASN 103 -1.141 30.232 29.189 1.00 0.00 7LYZG 12 ATOM 786 CG ASN 103 -.484 29.954 30.546 1.00 0.00 7LYZG 13 ATOM 787 AD1 ASN 103 .044 30.861 31.236 1.00 0.00 7LYZG 14 ATOM 788 AD2 ASN 103 -.546 28.796 31.027 1.00 0.00 7LYZG 15 ATOM 789 N GLY 104 -3.757 29.467 27.516 1.00 0.00 7LYZ 824 ATOM 790 CA GLY 104 -4.381 29.287 26.200 1.00 0.00 7LYZ 825 ATOM 791 C GLY 104 -3.356 28.776 25.210 1.00 0.00 7LYZ 826 ATOM 792 O GLY 104 -2.334 28.184 25.602 1.00 0.00 7LYZ 827 ATOM 793 N MET 105 -3.633 29.018 23.936 1.00 0.00 7LYZ 828 ATOM 794 CA MET 105 -2.748 28.573 22.854 1.00 0.00 7LYZ 829 ATOM 795 C MET 105 -1.481 29.401 22.883 1.00 0.00 7LYZ 830 ATOM 796 O MET 105 -.600 29.246 22.018 1.00 0.00 7LYZ 831 ATOM 797 CB MET 105 -3.415 28.754 21.499 1.00 0.00 7LYZ 832 ATOM 798 CG MET 105 -4.104 27.482 21.027 1.00 0.00 7LYZ 833 ATOM 799 SD MET 105 -4.971 27.643 19.460 1.00 0.00 7LYZ 834 ATOM 800 CE MET 105 -3.549 27.548 18.375 1.00 0.00 7LYZ 835 ATOM 801 N ASN 106 -1.416 30.303 23.852 1.00 0.00 7LYZ 836 ATOM 802 CA ASN 106 -.235 31.139 24.096 1.00 0.00 7LYZ 837 ATOM 803 C ASN 106 .865 30.183 24.504 1.00 0.00 7LYZ 838 ATOM 804 O ASN 106 2.059 30.532 24.460 1.00 0.00 7LYZ 839 ATOM 805 CB ASN 106 -.419 32.230 25.138 1.00 0.00 7LYZ 840 ATOM 806 CG ASN 106 -1.450 33.222 24.626 1.00 0.00 7LYZ 841 ATOM 807 OD1 ASN 106 -1.424 33.599 23.435 1.00 0.00 7LYZ 842 ATOM 808 ND2 ASN 106 -2.217 33.752 25.563 1.00 0.00 7LYZ 843 ATOM 809 N ALA 107 .459 28.987 24.898 1.00 0.00 7LYZ 844 ATOM 810 CA ALA 107 1.304 27.866 25.326 1.00 0.00 7LYZ 845 ATOM 811 C ALA 107 2.241 27.493 24.199 1.00 0.00 7LYZ 846 ATOM 812 O ALA 107 3.392 27.085 24.437 1.00 0.00 7LYZ 847 ATOM 813 CB ALA 107 .443 26.663 25.692 1.00 0.00 7LYZ 848 ATOM 814 N TRP 108 1.756 27.633 22.975 1.00 0.00 7LYZ 849 ATOM 815 CA TRP 108 2.461 27.342 21.722 1.00 0.00 7LYZ 850 ATOM 816 C TRP 108 3.084 28.634 21.238 1.00 0.00 7LYZ 851 ATOM 817 O TRP 108 2.373 29.617 20.958 1.00 0.00 7LYZ 852 ATOM 818 CB TRP 108 1.479 26.818 20.692 1.00 0.00 7LYZ 853 ATOM 819 CG TRP 108 .995 25.389 20.981 1.00 0.00 7LYZ 854 ATOM 820 CD1 TRP 108 1.610 24.235 20.681 1.00 0.00 7LYZ 855 ATOM 821 CD2 TRP 108 -.163 25.019 21.669 1.00 0.00 7LYZ 856 ATOM 822 NE1 TRP 108 .833 23.146 21.127 1.00 0.00 7LYZ 857 ATOM 823 CE2 TRP 108 -.200 23.605 21.706 1.00 0.00 7LYZ 858 ATOM 824 CE3 TRP 108 -1.168 25.780 22.247 1.00 0.00 7LYZ 859 ATOM 825 CZ2 TRP 108 -1.210 22.884 22.317 1.00 0.00 7LYZ 860 ATOM 826 CZ3 TRP 108 -2.195 25.053 22.856 1.00 0.00 7LYZ 861 ATOM 827 CH2 TRP 108 -2.216 23.657 22.891 1.00 0.00 7LYZ 862 ATOM 828 N VAL 109 4.401 28.673 21.099 1.00 0.00 7LYZ 863 ATOM 829 CA VAL 109 5.200 29.831 20.682 1.00 0.00 7LYZ 864 ATOM 830 C VAL 109 4.969 30.222 19.238 1.00 0.00 7LYZ 865 ATOM 831 O VAL 109 4.948 31.420 18.900 1.00 0.00 7LYZ 866 ATOM 832 CB VAL 109 6.687 29.579 20.928 1.00 0.00 7LYZ 867 ATOM 833 CG1 VAL 109 7.463 29.236 19.658 1.00 0.00 7LYZ 868 ATOM 834 CG2 VAL 109 7.337 30.730 21.692 1.00 0.00 7LYZ 869 ATOM 835 N ALA 110 4.763 29.227 18.391 1.00 0.00 7LYZ 870 ATOM 836 CA ALA 110 4.588 29.376 16.942 1.00 0.00 7LYZ 871 ATOM 837 C ALA 110 3.214 29.920 16.614 1.00 0.00 7LYZ 872 ATOM 838 O ALA 110 3.010 30.534 15.551 1.00 0.00 7LYZ 873 ATOM 839 CB ALA 110 4.785 28.038 16.242 1.00 0.00 7LYZ 874 ATOM 840 N TRP 111 2.242 29.685 17.488 1.00 0.00 7LYZ 875 ATOM 841 CA TRP 111 .927 30.254 17.171 1.00 0.00 7LYZ 876 ATOM 842 C TRP 111 .990 31.707 17.590 1.00 0.00 7LYZ 877 ATOM 843 O TRP 111 .416 32.587 16.922 1.00 0.00 7LYZ 878 ATOM 844 CB TRP 111 -.147 29.529 17.958 1.00 0.00 7LYZ 879 ATOM 845 CG TRP 111 -1.498 30.259 17.966 1.00 0.00 7LYZ 880 ATOM 846 CD1 TRP 111 -2.575 30.006 17.207 1.00 0.00 7LYZ 881 ATOM 847 CD2 TRP 111 -1.883 31.299 18.815 1.00 0.00 7LYZ 882 ATOM 848 NE1 TRP 111 -3.614 30.902 17.533 1.00 0.00 7LYZ 883 ATOM 849 CE2 TRP 111 -3.210 31.654 18.474 1.00 0.00 7LYZ 884 ATOM 850 CE3 TRP 111 -1.202 31.954 19.829 1.00 0.00 7LYZ 885 ATOM 851 CZ2 TRP 111 -3.921 32.652 19.116 1.00 0.00 7LYZ 886 ATOM 852 CZ3 TRP 111 -1.915 32.970 20.472 1.00 0.00 7LYZ 887 ATOM 853 CH2 TRP 111 -3.227 33.306 20.130 1.00 0.00 7LYZ 888 ATOM 854 N ARG 112 1.686 31.932 18.692 1.00 0.00 7LYZ 889 ATOM 855 CA ARG 112 1.899 33.256 19.285 1.00 0.00 7LYZ 890 ATOM 856 C ARG 112 2.472 34.171 18.224 1.00 0.00 7LYZ 891 ATOM 857 O ARG 112 1.952 35.277 17.990 1.00 0.00 7LYZ 892 ATOM 858 CB ARG 112 2.882 33.192 20.456 1.00 0.00 7LYZ 893 ATOM 859 CG ARG 112 2.720 34.308 21.505 1.00 0.00 7LYZ 894 ATOM 860 CD ARG 112 3.947 34.370 22.394 1.00 0.00 7LYZ 895 ATOM 861 NE ARG 112 3.915 33.310 23.415 1.00 0.00 7LYZ 896 ATOM 862 CZ ARG 112 5.028 32.779 23.968 1.00 0.00 7LYZ 897 ATOM 863 NH1 ARG 112 6.246 33.203 23.604 1.00 0.00 7LYZ 898 ATOM 864 NH2 ARG 112 4.899 31.836 24.883 1.00 0.00 7LYZ 899 ATOM 865 N ASN 113 3.480 33.668 17.537 1.00 0.00 7LYZ 900 ATOM 866 CA ASN 113 4.386 34.275 16.556 1.00 0.00 7LYZ 901 ATOM 867 C ASN 113 3.855 34.434 15.148 1.00 0.00 7LYZ 902 ATOM 868 O ASN 113 4.005 35.503 14.529 1.00 0.00 7LYZ 903 ATOM 869 CB ASN 113 5.797 33.710 16.542 1.00 0.00 7LYZ 904 ATOM 870 CG ASN 113 6.613 34.413 17.614 1.00 0.00 7LYZ 905 ATOM 871 OD1 ASN 113 6.062 35.212 18.402 1.00 0.00 7LYZ 906 ATOM 872 ND2 ASN 113 7.919 34.241 17.515 1.00 0.00 7LYZ 907 ATOM 873 N ARG 114 3.161 33.424 14.636 1.00 0.00 7LYZ 908 ATOM 874 CA ARG 114 2.784 33.447 13.218 1.00 0.00 7LYZ 909 ATOM 875 C ARG 114 1.316 33.236 12.918 1.00 0.00 7LYZ 910 ATOM 876 O ARG 114 .901 33.228 11.745 1.00 0.00 7LYZ 911 ATOM 877 CB ARG 114 3.597 32.435 12.408 1.00 0.00 7LYZ 912 ATOM 878 CG ARG 114 5.032 32.197 12.915 1.00 0.00 7LYZ 913 ATOM 879 CD ARG 114 5.775 31.279 11.964 1.00 0.00 7LYZ 914 ATOM 880 NE ARG 114 5.767 31.818 10.594 1.00 0.00 7LYZ 915 ATOM 881 CZ ARG 114 6.861 31.847 9.801 1.00 0.00 7LYZ 916 ATOM 882 NH1 ARG 114 8.038 31.374 10.236 1.00 0.00 7LYZ 917 ATOM 883 NH2 ARG 114 6.754 32.344 8.582 1.00 0.00 7LYZ 918 ATOM 884 N CYS 115 .474 33.070 13.930 1.00 0.00 7LYZ 919 ATOM 885 CA CYS 115 -.952 32.829 13.682 1.00 0.00 7LYZ 920 ATOM 886 C CYS 115 -1.763 33.864 14.432 1.00 0.00 7LYZ 921 ATOM 887 O CYS 115 -2.778 34.370 13.919 1.00 0.00 7LYZ 922 ATOM 888 CB CYS 115 -1.344 31.436 14.155 1.00 0.00 7LYZ 923 ATOM 889 SG CYS 115 -.357 30.147 13.327 1.00 0.00 7LYZ 924 ATOM 890 N LYS 116 -1.317 34.168 15.636 1.00 0.00 7LYZ 925 ATOM 891 CA LYS 116 -1.910 35.144 16.558 1.00 0.00 7LYZ 926 ATOM 892 C LYS 116 -2.360 36.379 15.808 1.00 0.00 7LYZ 927 ATOM 893 O LYS 116 -1.549 37.054 15.149 1.00 0.00 7LYZ 928 ATOM 894 CB LYS 116 -.898 35.561 17.624 1.00 0.00 7LYZ 929 ATOM 895 CG LYS 116 -1.432 36.624 18.582 1.00 0.00 7LYZ 930 ATOM 896 CD LYS 116 -.747 36.555 19.941 1.00 0.00 7LYZ 931 ATOM 897 CE LYS 116 -1.553 37.263 21.025 1.00 0.00 7LYZ 932 ATOM 898 NZ LYS 116 -1.756 36.355 22.160 1.00 0.00 7LYZ 933 ATOM 899 N GLY 117 -3.654 36.656 15.862 1.00 0.00 7LYZ 934 ATOM 900 CA GLY 117 -4.303 37.846 15.302 1.00 0.00 7LYZ 935 ATOM 901 C GLY 117 -4.156 37.917 13.798 1.00 0.00 7LYZ 936 ATOM 902 O GLY 117 -3.925 39.000 13.231 1.00 0.00 7LYZ 937 ATOM 903 N THR 118 -4.269 36.772 13.141 1.00 0.00 7LYZ 938 ATOM 904 CA THR 118 -4.169 36.740 11.678 1.00 0.00 7LYZ 939 ATOM 905 C THR 118 -5.413 36.032 11.185 1.00 0.00 7LYZ 940 ATOM 906 O THR 118 -6.140 35.402 11.974 1.00 0.00 7LYZ 941 ATOM 907 CB THR 118 -2.945 35.954 11.231 1.00 0.00 7LYZ 942 ATOM 908 OG1 THR 118 -3.185 34.571 11.462 1.00 0.00 7LYZ 943 ATOM 909 CG2 THR 118 -1.679 36.383 11.966 1.00 0.00 7LYZ 944 ATOM 910 N ASP 119 -5.666 36.129 9.890 1.00 0.00 7LYZ 945 ATOM 911 CA ASP 119 -6.842 35.500 9.278 1.00 0.00 7LYZ 946 ATOM 912 C ASP 119 -6.515 34.027 9.170 1.00 0.00 7LYZ 947 ATOM 913 O ASP 119 -5.949 33.573 8.159 1.00 0.00 7LYZ 948 ATOM 914 CB ASP 119 -7.031 36.035 7.853 1.00 0.00 7LYZ 949 ATOM 915 CG ASP 119 -8.055 35.248 7.027 1.00 0.00 7LYZ 950 ATOM 916 OD1 ASP 119 -9.292 35.432 7.137 1.00 0.00 7LYZ 951 ATOM 917 OD2 ASP 119 -7.645 34.449 6.149 1.00 0.00 7LYZ 952 ATOM 918 N VAL 120 -6.897 33.293 10.206 1.00 0.00 7LYZ 953 ATOM 919 CA VAL 120 -6.640 31.856 10.352 1.00 0.00 7LYZ 954 ATOM 920 C VAL 120 -7.746 31.053 9.701 1.00 0.00 7LYZ 955 ATOM 921 O VAL 120 -7.639 29.821 9.560 1.00 0.00 7LYZ 956 ATOM 922 CB VAL 120 -6.513 31.476 11.827 1.00 0.00 7LYZ 957 ATOM 923 CG1 VAL 120 -5.444 32.275 12.569 1.00 0.00 7LYZ 958 ATOM 924 CG2 VAL 120 -7.859 31.532 12.544 1.00 0.00 7LYZ 959 ATOM 925 N GLN 121 -8.808 31.731 9.295 1.00 0.00 7LYZ 960 ATOM 926 CA GLN 121 -9.983 31.143 8.641 1.00 0.00 7LYZ 961 ATOM 927 C GLN 121 -9.608 30.669 7.253 1.00 0.00 7LYZ 962 ATOM 928 O GLN 121 -10.449 30.115 6.522 1.00 0.00 7LYZ 963 ATOM 929 CB GLN 121 -11.157 32.107 8.517 1.00 0.00 7LYZ 964 ATOM 930 CG GLN 121 -12.069 32.028 9.737 1.00 0.00 7LYZ 965 ATOM 931 CD GLN 121 -13.425 32.641 9.397 1.00 0.00 7LYZ 966 ATOM 932 OE1 GLN 121 -14.483 31.991 9.575 1.00 0.00 7LYZ 967 ATOM 933 NE2 GLN 121 -13.377 33.844 8.858 1.00 0.00 7LYZ 968 ATOM 934 N ALA 122 -8.335 30.826 6.926 1.00 0.00 7LYZ 969 ATOM 935 CA ALA 122 -7.707 30.584 5.622 1.00 0.00 7LYZ 970 ATOM 936 C ALA 122 -6.764 29.400 5.604 1.00 0.00 7LYZ 971 ATOM 937 O ALA 122 -5.845 29.333 4.768 1.00 0.00 7LYZ 972 ATOM 938 CB ALA 122 -6.970 31.829 5.149 1.00 0.00 7LYZ 973 ATOM 939 N TRP 123 -6.966 28.488 6.537 1.00 0.00 7LYZ 974 ATOM 940 CA TRP 123 -6.174 27.255 6.618 1.00 0.00 7LYZ 975 ATOM 941 C TRP 123 -7.191 26.135 6.592 1.00 0.00 7LYZ 976 ATOM 942 O TRP 123 -6.827 24.945 6.614 1.00 0.00 7LYZ 977 ATOM 943 CB TRP 123 -5.401 27.230 7.922 1.00 0.00 7LYZ 978 ATOM 944 CG TRP 123 -4.163 28.138 7.917 1.00 0.00 7LYZ 979 ATOM 945 CD1 TRP 123 -4.040 29.368 8.441 1.00 0.00 7LYZ 980 ATOM 946 CD2 TRP 123 -2.898 27.829 7.410 1.00 0.00 7LYZ 981 ATOM 947 NE1 TRP 123 -2.733 29.853 8.229 1.00 0.00 7LYZ 982 ATOM 948 CE2 TRP 123 -2.067 28.953 7.629 1.00 0.00 7LYZ 983 ATOM 949 CE3 TRP 123 -2.416 26.689 6.785 1.00 0.00 7LYZ 984 ATOM 950 CZ2 TRP 123 -.736 29.001 7.257 1.00 0.00 7LYZ 985 ATOM 951 CZ3 TRP 123 -1.073 26.739 6.398 1.00 0.00 7LYZ 986 ATOM 952 CH2 TRP 123 -.262 27.854 6.627 1.00 0.00 7LYZ 987 ATOM 953 N ILE 124 -8.454 26.535 6.571 1.00 0.00 7LYZ 988 ATOM 954 CA ILE 124 -9.651 25.696 6.459 1.00 0.00 7LYZ 989 ATOM 955 C ILE 124 -10.458 26.097 5.242 1.00 0.00 7LYZ 990 ATOM 956 O ILE 124 -11.477 25.461 4.917 1.00 0.00 7LYZ 991 ATOM 957 CB ILE 124 -10.517 25.803 7.713 1.00 0.00 7LYZ 992 ATOM 958 CG1 ILE 124 -11.580 26.897 7.626 1.00 0.00 7LYZ 993 ATOM 959 CG2 ILE 124 -9.670 25.939 8.975 1.00 0.00 7LYZ 994 ATOM 960 CD1 ILE 124 -12.442 26.892 8.872 1.00 0.00 7LYZ 995 ATOM 961 N ARG 125 -10.085 27.154 4.528 1.00 0.00 7LYZ 996 ATOM 962 CA ARG 125 -10.856 27.523 3.336 1.00 0.00 7LYZ 997 ATOM 963 C ARG 125 -10.642 26.414 2.329 1.00 0.00 7LYZ 998 ATOM 964 O ARG 125 -9.501 25.969 2.107 1.00 0.00 7LYZ 999 ATOM 965 CB ARG 125 -10.353 28.835 2.730 1.00 0.00 7LYZ1000 ATOM 966 CG ARG 125 -9.204 28.685 1.715 1.00 0.00 7LYZ1001 ATOM 967 CD ARG 125 -8.750 30.051 1.237 1.00 0.00 7LYZ1002 ATOM 968 NE ARG 125 -8.872 31.054 2.307 1.00 0.00 7LYZ1003 ATOM 969 CZ ARG 125 -8.254 32.255 2.271 1.00 0.00 7LYZ1004 ATOM 970 NH1 ARG 125 -7.479 32.600 1.233 1.00 0.00 7LYZ1005 ATOM 971 NH2 ARG 125 -8.430 33.094 3.277 1.00 0.00 7LYZ1006 ATOM 972 N GLY 126 -11.713 25.924 1.719 1.00 0.00 7LYZ1007 ATOM 973 CA GLY 126 -11.585 24.863 .714 1.00 0.00 7LYZ1008 ATOM 974 C GLY 126 -12.114 23.544 1.236 1.00 0.00 7LYZ1009 ATOM 975 O GLY 126 -12.861 22.837 .536 1.00 0.00 7LYZ1010 ATOM 976 N CYS 127 -11.801 23.211 2.482 1.00 0.00 7LYZ1011 ATOM 977 CA CYS 127 -12.142 21.913 3.074 1.00 0.00 7LYZ1012 ATOM 978 C CYS 127 -13.584 21.626 3.436 1.00 0.00 7LYZ1013 ATOM 979 O CYS 127 -14.305 22.513 3.928 1.00 0.00 7LYZ1014 ATOM 980 CB CYS 127 -11.250 21.627 4.275 1.00 0.00 7LYZ1015 ATOM 981 SG CYS 127 -9.593 22.354 4.064 1.00 0.00 7LYZ1016 ATOM 982 N ARG 128 -13.957 20.399 3.114 1.00 0.00 7LYZ1017 ATOM 983 CA ARG 128 -15.236 19.777 3.475 1.00 0.00 7LYZ1018 ATOM 984 C ARG 128 -15.080 19.552 4.964 1.00 0.00 7LYZ1019 ATOM 985 O ARG 128 -14.211 18.777 5.402 1.00 0.00 7LYZ1020 ATOM 986 CB ARG 128 -15.407 18.417 2.793 1.00 0.00 7LYZ1021 ATOM 987 CG ARG 128 -15.257 18.434 1.260 1.00 0.00 7LYZ1022 ATOM 988 CD ARG 128 -13.823 18.126 .874 1.00 0.00 7LYZ1023 ATOM 989 NE ARG 128 -12.964 19.309 1.041 1.00 0.00 7LYZ1024 ATOM 990 CZ ARG 128 -11.789 19.469 .393 1.00 0.00 7LYZ1025 ATOM 991 NH1 ARG 128 -11.338 18.534 -.456 1.00 0.00 7LYZ1026 ATOM 992 NH2 ARG 128 -11.089 20.570 .601 1.00 0.00 7LYZ1027 ATOM 993 N LEU 129 -15.924 20.234 5.720 1.00 0.00 7LYZ1028 ATOM 994 CA LEU 129 -15.940 20.178 7.186 1.00 0.00 7LYZ1029 ATOM 995 C LEU 129 -17.401 20.237 7.574 1.00 0.00 7LYZ1030 ATOM 996 O LEU 129 -18.246 20.723 6.800 1.00 0.00 7LYZ1031 ATOM 997 CB LEU 129 -15.165 21.349 7.787 1.00 0.00 7LYZ1032 ATOM 998 CG LEU 129 -13.668 21.334 7.483 1.00 0.00 7LYZ1033 ATOM 999 CD1 LEU 129 -12.937 22.555 8.033 1.00 0.00 7LYZ1034 ATOM 1000 CD2 LEU 129 -13.023 20.057 7.984 1.00 0.00 7LYZ1035 TER 1002 LEU 129 7LYZ1036 CONECT 48 47 981 7LYZB 4 CONECT 238 237 889 7LYZB 5 CONECT 513 512 630 7LYZB 6 CONECT 601 600 724 7LYZB 7 CONECT 630 513 629 7LYZB 8 CONECT 724 601 723 7LYZB 9 CONECT 889 238 888 7LYZB 10 CONECT 981 48 980 7LYZB 11 MASTER 45 0 0 0 0 0 0 3 1000 1 8 10 7LYZG 16 END 7LYZ1038 rasmol-2.7.6.0/data/IUCR9800028.cif000077500000000000000000000425761336403434200161150ustar00rootroot00000000000000############################################################################## ### ### ### CIF-Access Paper (Acta Crystallographica Section C) ### ### ### ############################################################################## # # # This paper is published electronically in CIF format. It meets the data- # # validation criteria for publication in Acta Crystallographica Section C. # # The text has not been peer reviewed and responsibility for its accuracy # # lies soley with the author(s). # # # # CIF-access papers are listed in the printed contents pages of an issue of # # Acta Crystallographica Section C within two months of acceptance and are # # available by email and via the online contents pages for that issue. # # # # Software is freely available for graphical display of the structure(s) in # # this CIF. For information consult the CIF home page http://www.iucr.org/ # # cif/home.html # # # # Copyright International Union of Crystallography, 1998 # # # ############################################################################## data_longridge2 _audit_creation_method 'manual editing of jr9603.cif' _journal_date_recd_electronic 98-04-16 _journal_date_accepted 98-06-03 _journal_name_full ? _journal_year 1998 _journal_volume C54 _journal_issue JUL98 _journal_paper_category CM _publ_contact_author_name 'John J. Longridge' _publ_contact_author_address ; Department of Chemistry The University of Cambridge Lensfield Road Cambridge CB2 1EW ; _publ_contact_author_email 'jjl22@cus.cam.ac.uk' _publ_contact_author_phone '(01223) 336319' _publ_section_title ; Tetrasodium Hexacyanoferrate(II) Decahydrate ; loop_ _publ_author_name _publ_author_address 'Longridge, John J.' ; Department of Chemistry, The University of Cambridge, Lensfield Road, Cambridge CB2 1EW. ; 'Rawson, Jeremy M.' ; Department of Chemistry, The University of Cambridge, Lensfield Road, Cambridge CB2 1EW. ; 'Davies, John E.' ; Department of Chemistry, The University of Cambridge, Lensfield Road, Cambridge CB2 1EW. ; _publ_section_synopsis ; The title compound crystallises with the Fe atom lying on an inversion centre and the cyano groups in a regular octahedral arrangement around it. The water molecules form a hydrogen-bonded network and are arranged around the Na atoms. ; _publ_section_abstract ; The title compound, tetrasodium hexacyanoferrate(II) decahydrate, Na~4~[Fe(CN)~6~].10H~2~O, crystallises in the monoclinic space group P2~1~/n. The Fe atom lies on an inversion centre. The cyano groups take up a regular octahedral arrangement around the Fe atom. The water molecules form a hydrogen-bonded network and are arranged around Na atoms with Na-O distances in the range 2.306(2)--2.493(2)\%A. ; _publ_section_acknowledgements ; The authors would like to thank the University of Cambridge, the EPSRC and the Newton Trust for a studentship (JJL). ; _publ_section_references ; Molecular Structure Corporation (1985). TEXSAN. TEXRAY Structure Analysis Package. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Molecular Strucure Corporation (1988). MSC/AFC Diffractometer Control Software. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. Sheldrick, G.M. (1997a). SHELXS97. Program for the Solution of Crystal Structures. University of G\"ottingen, Germany. Sheldrick, G.M. (1997b). SHELXL97. Program for the Refinement of Crystal Structures. University of G\"ottingen, Germany. Siemens (1994). XP. Molecular Graphics Program. Version 5.03. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. ; _publ_section_exptl_prep ; The synthesis of sodium hexacyanoferrate(II) decahydrate was carried out by reaction of aqueous solutions of [Na][NMe~4~][Fe(CN)~5~(NO)].2.5H~2~O and NaOH in a 1:1 molar ratio. The resulting dark-yellow solution was filtered and the yellow filtrate slowly evaporated. Crystals suitable for x-ray diffraction formed over the course of 24 h. ; _publ_section_exptl_refinement ; The Fe atom sits on a special position with an occupancy of 0.5. All non-H atoms were refined anisotropically. H atoms associated with water molecules were located in the difference map during subsequent cycles of least squares. Their positions were restrained with equivalent O---H distances and refined with a fixed displacement parameter of U~H~ = 0.08\%A^2^. The maximum peak and hole in the electron density map are located less than 1\%A from Fe1. ; data_qb0040 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ; _chemical_name_common 'Sodium Hexacyanoferrate(II) Decahydrate' _chemical_formula_moiety 'Fe C6 N6, Na4, 10(H2 O)' _chemical_formula_sum 'C6 H20 Fe N6 Na4 O10' _chemical_formula_iupac 'Na4 [Fe1 (C1 N1)6], 10H2 O1' _chemical_formula_weight 484.08 _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.995(2) _cell_length_b 11.350(4) _cell_length_c 9.724(3) _cell_angle_alpha 90.00 _cell_angle_beta 97.69(3) _cell_angle_gamma 90.00 _cell_volume 983.8(5) _cell_formula_units_Z 1 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20 _cell_measurement_theta_max 30 _cell_measurement_temperature 160(2) _exptl_crystal_description prism _exptl_crystal_colour 'clear yellow' _exptl_crystal_size_max .3 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 496 _exptl_absorpt_coefficient_mu .910 _exptl_absorpt_correction_type 'empirical \y scans (North et al., 1968)' _exptl_absorpt_correction_T_min .887 _exptl_absorpt_correction_T_max .913 _exptl_special_details ; ? ; _diffrn_ambient_temperature 160(2) _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku AFC-7R diffractometer' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 2402 _diffrn_reflns_av_R_equivalents .0095 _diffrn_reflns_av_sigmaI/netI .0103 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_max .950 _diffrn_measured_fraction_theta_full .950 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% .6 _reflns_number_total 2264 _reflns_number_gt 2149 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all .0564 _refine_ls_R_factor_gt .0549 _refine_ls_wR_factor_ref .1605 _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_restrained_S_all 1.129 _refine_ls_number_reflns 2264 _refine_ls_number_parameters 154 _refine_ls_number_restraints 45 _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.3960P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_diff_density_max 1.922 _refine_diff_density_min -2.268 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Na' 'Na' .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_reduction ; TEXSAN PROCESS (Molecular Structure Corporation, 1985) ; _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_molecular_graphics 'XP (Siemens, 1994)' _computing_publication_material 'SHELXL97' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Fe1 1 0 1 .0084(2) Uani d S 1 . . Fe Na1 .50907(11) .13980(8) 1.09450(9) .0185(3) Uani d . 1 . . Na Na2 .89904(10) .37128(8) 1.21657(9) .0171(3) Uani d . 1 . . Na C1 .7997(2) -.01740(18) 1.0419(2) .0110(4) Uani d . 1 . . C N1 .6788(2) -.02885(18) 1.0696(2) .0166(4) Uani d . 1 . . N C2 .9306(3) -.01004(16) .8075(3) .0130(4) Uani d . 1 . . C N2 .8896(2) -.01832(19) .6897(2) .0180(5) Uani d . 1 . . N C3 .9777(2) .1677(2) .99877(17) .0124(4) Uani d . 1 . . C N3 .9687(3) .26941(19) 1.00269(19) .0202(4) Uani d . 1 . . N O1 .8170(2) .23149(18) .6226(2) .0353(5) Uani d D 1 . . O O2 .5969(2) .22277(15) .88523(18) .0228(4) Uani d D 1 . . O O3 .7965(2) -.00467(15) 1.3923(2) .0232(5) Uani d D 1 . . O O4 .55550(19) -.03612(15) .69668(17) .0193(3) Uani d D 1 . . O O5 .7105(2) .22276(15) 1.26535(17) .0234(4) Uani d D 1 . . O H7 .647(3) -.035(5) .709(6) .080 Uiso d D 1 . . H H9 .753(5) .165(3) 1.302(5) .080 Uiso d D 1 . . H H2 .726(3) .242(5) .610(6) .080 Uiso d D 1 . . H H10 .668(5) .254(4) 1.325(4) .080 Uiso d D 1 . . H H1 .821(6) .161(2) .641(5) .080 Uiso d D 1 . . H H8 .548(6) -.089(4) .638(4) .080 Uiso d D 1 . . H H3 .598(6) .293(2) .869(6) .080 Uiso d D 1 . . H H4 .685(3) .203(5) .886(5) .080 Uiso d D 1 . . H H5 .872(5) -.011(4) 1.356(6) .080 Uiso d D 1 . . H H6 .817(7) -.010(4) 1.477(3) .080 Uiso d D 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 .0118(3) .0091(3) .0035(3) -.00009(11) -.00172(19) -.00031(11) Na1 .0242(5) .0171(5) .0131(5) .0003(3) -.0021(3) -.0004(3) Na2 .0223(5) .0160(5) .0121(4) -.0002(3) -.0008(3) -.0012(3) C1 .0160(10) .0106(8) .0052(9) .0007(7) -.0034(7) -.0005(7) N1 .0186(10) .0180(8) .0123(9) -.0017(7) -.0008(7) -.0015(7) C2 .0154(10) .0107(9) .0127(11) .0000(7) .0016(8) .0002(7) N2 .0228(11) .0221(9) .0080(10) -.0002(7) -.0024(8) .0003(7) C3 .0131(8) .0179(11) .0057(9) -.0008(7) -.0003(6) -.0005(6) N3 .0305(10) .0151(10) .0148(9) .0017(8) .0022(7) .0006(6) O1 .0287(10) .0214(10) .0530(13) -.0017(7) -.0051(9) .0121(8) O2 .0259(9) .0197(8) .0216(9) -.0029(7) -.0007(7) .0040(6) O3 .0248(10) .0357(12) .0084(9) -.0040(6) -.0008(8) -.0012(5) O4 .0204(8) .0195(8) .0173(8) .0005(7) .0000(6) -.0040(7) O5 .0328(9) .0208(8) .0162(8) -.0041(7) .0019(7) -.0028(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 C2 3_757 1.896(3) ? Fe1 C2 . 1.896(3) ? Fe1 C1 3_757 1.910(2) ? Fe1 C1 . 1.910(2) ? Fe1 C3 3_757 1.914(2) ? Fe1 C3 . 1.914(2) ? Na1 O1 4_566 2.306(2) ? Na1 O2 . 2.466(2) ? Na1 O5 . 2.475(2) ? Na1 N1 . 2.481(2) ? Na1 O4 3_657 2.482(2) ? Na1 N1 3_657 2.504(2) ? Na1 Na2 2_647 3.5973(16) ? Na1 Na1 3_657 3.660(2) ? Na1 Na2 4_565 3.6780(17) ? Na2 O4 4_666 2.365(2) ? Na2 O3 2_657 2.387(2) ? Na2 O5 . 2.482(2) ? Na2 O2 4_666 2.493(2) ? Na2 N3 . 2.531(2) ? Na2 N1 2_657 2.547(2) ? Na2 Na1 2_657 3.5973(16) ? Na2 Na1 4_666 3.6780(17) ? C1 N1 . 1.162(3) ? N1 Na1 3_657 2.504(2) ? N1 Na2 2_647 2.547(2) ? C2 N2 . 1.160(3) ? C3 N3 . 1.158(3) ? O1 Na1 4_665 2.306(2) ? O2 Na2 4_565 2.493(2) ? O3 Na2 2_647 2.387(2) ? O4 Na2 4_565 2.365(2) ? O4 Na1 3_657 2.482(2) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 Fe1 C2 3_757 . 180.0 ? C2 Fe1 C1 3_757 3_757 90.53(10) ? C2 Fe1 C1 . 3_757 89.47(10) ? C2 Fe1 C1 3_757 . 89.47(10) ? C2 Fe1 C1 . . 90.53(10) ? C1 Fe1 C1 3_757 . 180.0 ? C2 Fe1 C3 3_757 3_757 91.90(8) ? C2 Fe1 C3 . 3_757 88.10(8) ? C1 Fe1 C3 3_757 3_757 90.17(9) ? C1 Fe1 C3 . 3_757 89.83(9) ? C2 Fe1 C3 3_757 . 88.10(8) ? C2 Fe1 C3 . . 91.90(8) ? C1 Fe1 C3 3_757 . 89.83(9) ? C1 Fe1 C3 . . 90.17(9) ? C3 Fe1 C3 3_757 . 180.0 ? O1 Na1 O2 4_566 . 100.58(8) ? O1 Na1 O5 4_566 . 99.91(8) ? O2 Na1 O5 . . 97.02(7) ? O1 Na1 N1 4_566 . 168.80(8) ? O2 Na1 N1 . . 86.85(7) ? O5 Na1 N1 . . 87.37(7) ? O1 Na1 O4 4_566 3_657 86.70(8) ? O2 Na1 O4 . 3_657 172.71(7) ? O5 Na1 O4 . 3_657 82.04(6) ? N1 Na1 O4 . 3_657 85.89(7) ? O1 Na1 N1 4_566 3_657 86.66(8) ? O2 Na1 N1 . 3_657 85.95(7) ? O5 Na1 N1 . 3_657 172.12(8) ? N1 Na1 N1 . 3_657 85.50(7) ? O4 Na1 N1 3_657 3_657 94.08(7) ? O1 Na1 Na2 4_566 2_647 126.92(7) ? O2 Na1 Na2 . 2_647 131.90(6) ? O5 Na1 Na2 . 2_647 83.22(5) ? N1 Na1 Na2 . 2_647 45.06(5) ? O4 Na1 Na2 3_657 2_647 40.84(4) ? N1 Na1 Na2 3_657 2_647 89.36(6) ? O1 Na1 Na1 4_566 3_657 128.68(7) ? O2 Na1 Na1 . 3_657 85.09(6) ? O5 Na1 Na1 . 3_657 130.28(6) ? N1 Na1 Na1 . 3_657 43.00(5) ? O4 Na1 Na1 3_657 3_657 90.01(6) ? N1 Na1 Na1 3_657 3_657 42.51(5) ? Na2 Na1 Na1 2_647 3_657 60.90(4) ? O1 Na1 Na2 4_566 4_565 91.97(7) ? O2 Na1 Na2 . 4_565 42.41(5) ? O5 Na1 Na2 . 4_565 139.36(6) ? N1 Na1 Na2 . 4_565 87.89(6) ? O4 Na1 Na2 3_657 4_565 137.74(5) ? N1 Na1 Na2 3_657 4_565 43.72(5) ? Na2 Na1 Na2 2_647 4_565 119.61(3) ? Na1 Na1 Na2 3_657 4_565 58.71(3) ? O4 Na2 O3 4_666 2_657 84.74(7) ? O4 Na2 O5 4_666 . 169.29(7) ? O3 Na2 O5 2_657 . 90.20(8) ? O4 Na2 O2 4_666 4_666 90.71(7) ? O3 Na2 O2 2_657 4_666 164.37(7) ? O5 Na2 O2 . 4_666 91.68(7) ? O4 Na2 N3 4_666 . 94.51(7) ? O3 Na2 N3 2_657 . 98.85(8) ? O5 Na2 N3 . . 95.59(7) ? O2 Na2 N3 4_666 . 96.40(7) ? O4 Na2 N1 4_666 2_657 86.92(7) ? O3 Na2 N1 2_657 2_657 80.37(7) ? O5 Na2 N1 . 2_657 82.92(7) ? O2 Na2 N1 4_666 2_657 84.47(7) ? N3 Na2 N1 . 2_657 178.30(8) ? O4 Na2 Na1 4_666 2_657 43.35(5) ? O3 Na2 Na1 2_657 2_657 80.34(6) ? O5 Na2 Na1 . 2_657 126.45(6) ? O2 Na2 Na1 4_666 2_657 86.09(5) ? N3 Na2 Na1 . 2_657 137.86(6) ? N1 Na2 Na1 2_657 2_657 43.58(5) ? O4 Na2 Na1 4_666 4_666 91.44(5) ? O3 Na2 Na1 2_657 4_666 123.17(6) ? O5 Na2 Na1 . 4_666 83.41(5) ? O2 Na2 Na1 4_666 4_666 41.85(5) ? N3 Na2 Na1 . 4_666 137.94(6) ? N1 Na2 Na1 2_657 4_666 42.80(5) ? Na1 Na2 Na1 2_657 4_666 60.39(3) ? N1 C1 Fe1 . . 178.81(19) ? C1 N1 Na1 . . 122.93(17) ? C1 N1 Na1 . 3_657 118.77(16) ? Na1 N1 Na1 . 3_657 94.50(7) ? C1 N1 Na2 . 2_647 127.38(17) ? Na1 N1 Na2 . 2_647 91.36(7) ? Na1 N1 Na2 3_657 2_647 93.48(7) ? N2 C2 Fe1 . . 178.64(19) ? N3 C3 Fe1 . . 177.17(18) ? C3 N3 Na2 . . 120.55(15) ? Na1 O2 Na2 . 4_565 95.75(7) ? Na2 O4 Na1 4_565 3_657 95.81(7) ? Na1 O5 Na2 . . 126.01(8) ? rasmol-2.7.6.0/data/RSML_fixup.csh000077500000000000000000000006111336403434200165640ustar00rootroot00000000000000#!/bin/csh # RSML_fixup.csh # H. J. Bernstein, 15 Feb 2004 # # This script is intended for use under Mac OS X to fixup # the creator (RSML) and the type (TEXT) of all *.pdb, # *.cif and *.ent files # # Change the following definition to the path to SetFile set setfile=/Developer/Tools/SetFile foreach file (*.pdb *.cif *.ent *.PDB *.CIF *.ENT) $setfile -c "RSML" -t "TEXT" $file end rasmol-2.7.6.0/data/asprin.alc000077500000000000000000000032441336403434200160570ustar00rootroot00000000000000 21 ATOMS, 21 BONDS, 0 CHARGES, ASPIRIN 1 CAR -2.1016 -1.1628 -0.4897 -0.0592 2 CAR -1.5789 -2.3192 0.0985 -0.0608 3 CAR -0.2880 -2.3169 0.6237 -0.0463 4 CAR 0.4982 -1.1562 0.5665 0.0767 5 CAR -0.0060 -0.0142 -0.1081 0.0989 6 CAR -1.3176 -0.0099 -0.5663 -0.0302 7 C2 1.8754 -1.2008 1.1918 0.2937 8 O2 2.3237 -2.2044 1.7241 -0.2593 9 O3 2.6701 -0.1455 1.1998 -0.3274 10 O3 0.5437 1.1640 0.0040 -0.2771 11 C2 0.4587 1.8545 1.1222 0.2640 12 O2 1.0904 2.8925 1.2405 -0.2648 13 C3 -0.4520 1.4066 2.2316 0.0218 14 H -3.0887 -1.1326 -0.8969 0.0618 15 H -2.1972 -3.2070 0.1331 0.0617 16 H 0.0906 -3.2334 1.0831 0.0626 17 H -1.6981 0.9134 -0.9708 0.0643 18 H 2.3570 0.6120 0.7625 0.2205 19 H -0.9700 0.4657 2.0214 0.0330 20 H -1.2187 2.1784 2.3783 0.0330 21 H 0.1367 1.2646 3.1468 0.0330 1 2 1 AROMATIC 2 3 2 AROMATIC 3 4 3 AROMATIC 4 5 4 AROMATIC 5 6 5 AROMATIC 6 6 1 AROMATIC 7 7 4 SINGLE 8 8 7 DOUBLE 9 9 7 SINGLE 10 10 5 SINGLE 11 11 10 SINGLE 12 12 11 DOUBLE 13 13 11 SINGLE 14 1 14 SINGLE 15 2 15 SINGLE 16 3 16 SINGLE 17 6 17 SINGLE 18 9 18 SINGLE 19 13 19 SINGLE 20 13 20 SINGLE 21 13 21 SINGLE rasmol-2.7.6.0/data/pdb2mcg.ent000077500000000000000000011251571336403434200161410ustar00rootroot00000000000000HEADER IMMUNOGLOBULIN 09-MAY-89 2MCG 2MCG 2 COMPND IMMUNOGLOBULIN LAMBDA LIGHT CHAIN DIMER (/MCG$) 2MCG 3 COMPND 2 (TRIGONAL FORM) 2MCG 4 SOURCE HUMAN (HOMO $SAPIENS) 2MCG 5 AUTHOR K.R.ELY,J.N.HERRON,A.B.EDMUNDSON 2MCG 6 REVDAT 2 15-JUL-92 2MCGA 1 SPRSDE 2MCGA 1 REVDAT 1 15-OCT-90 2MCG 0 2MCG 7 SPRSDE 15-OCT-90 2MCG 1MCG 2MCGA 2 JRNL AUTH K.R.ELY,J.N.HERRON,M.HARKER,A.B.EDMUNDSON 2MCG 9 JRNL TITL THREE-DIMENSIONAL STRUCTURE OF A LIGHT CHAIN 2MCG 10 JRNL TITL 2 DIMER CRYSTALLIZED IN WATER. CONFORMATIONAL 2MCG 11 JRNL TITL 3 FLEXIBILITY OF A MOLECULE IN TWO CRYSTAL FORMS 2MCG 12 JRNL REF J.MOL.BIOL. V. 210 601 1989 2MCG 13 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 2MCG 14 REMARK 1 2MCG 15 REMARK 1 REFERENCE 1 2MCG 16 REMARK 1 AUTH A.B.EDMUNDSON,K.R.ELY,J.N.HERRON,B.D.CHESON 2MCG 17 REMARK 1 TITL THE BINDING OF OPIOID PEPTIDES TO THE /MCG$ 2MCG 18 REMARK 1 TITL 2 LIGHT CHAIN DIMER. FLEXIBLE KEYS AND ADJUSTABLE 2MCG 19 REMARK 1 TITL 3 LOCKS 2MCG 20 REMARK 1 REF MOL.IMMUNOL. V. 24 915 1987 2MCG 21 REMARK 1 REFN ASTM MOIMD5 UK ISSN 0161-5890 921 2MCG 22 REMARK 1 REFERENCE 2 2MCG 23 REMARK 1 AUTH K.R.ELY,J.N.HERRON,A.B.EDMUNDSON 2MCG 24 REMARK 1 TITL THREE-*DIMENSIONAL STRUCTURE OF THE ORTHORHOMBIC 2MCG 25 REMARK 1 TITL 2 FORM OF THE /MCG$ BENCE-*JONES DIMER 2MCG 26 REMARK 1 EDIT Y.YAMAMURA,T.TADA 2MCG 27 REMARK 1 REF PROGRESS IN IMMUNOLOGY V 61 1983 2MCG 28 REMARK 1 PUBL ACADEMIC PRESS, NEW YORK 2MCG 29 REMARK 1 REFN ISBN 0-12-768240-6 826 2MCG 30 REMARK 1 REFERENCE 3 2MCG 31 REMARK 1 AUTH M.SCHIFFER,F.J.STEVENS,F.A.WESTHOLM,S.S.KIM, 2MCG 32 REMARK 1 AUTH 2 R.D.CARLSON 2MCG 33 REMARK 1 TITL SMALL-*ANGLE NEUTRON SCATTERING STUDY OF 2MCG 34 REMARK 1 TITL 2 BENCE-*JONES PROTEIN MCG. COMPARISON OF STRUCTURES 2MCG 35 REMARK 1 TITL 3 IN SOLUTION AND IN CRYSTAL 2MCG 36 REMARK 1 REF BIOCHEMISTRY V. 21 2874 1982 2MCG 37 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 38 REMARK 1 REFERENCE 4 2MCG 39 REMARK 1 AUTH E.E.ABOLA,K.R.ELY,A.B.EDMUNDSON 2MCG 40 REMARK 1 TITL MARKED STRUCTURAL DIFFERENCES OF THE /MCG$ 2MCG 41 REMARK 1 TITL 2 BENCE-*JONES DIMER IN TWO CRYSTAL SYSTEMS 2MCG 42 REMARK 1 REF BIOCHEMISTRY V. 19 432 1980 2MCG 43 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 44 REMARK 1 REFERENCE 5 2MCG 45 REMARK 1 AUTH K.R.ELY,J.R.FIRCA,K.J.WILLIAMS,E.E.ABOLA, 2MCG 46 REMARK 1 AUTH 2 J.M.FENTON,M.SCHIFFER,N.C.PANAGIOTOPOULOS, 2MCG 47 REMARK 1 AUTH 3 A.B.EDMUNDSON 2MCG 48 REMARK 1 TITL CRYSTAL PROPERTIES AS INDICATORS OF CONFORMATIONAL 2MCG 49 REMARK 1 TITL 2 CHANGES DURING LIGAND BINDING OR INTERCONVERSION 2MCG 50 REMARK 1 TITL 3 OF MCG LIGHT CHAIN ISOMERS 2MCG 51 REMARK 1 REF BIOCHEMISTRY V. 17 158 1978 2MCG 52 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 53 REMARK 1 REFERENCE 6 2MCG 54 REMARK 1 AUTH J.R.FIRCA,K.R.ELY,P.KREMSER,F.A.WESTHOLM, 2MCG 55 REMARK 1 AUTH 2 K.J.DORRINGTON,A.B.EDMUNDSON 2MCG 56 REMARK 1 TITL INTERCONVERSION OF CONFORMATIONAL ISOMERS OF 2MCG 57 REMARK 1 TITL 2 LIGHT CHAINS IN THE MCG IMMUNOGLOBULINS 2MCG 58 REMARK 1 REF BIOCHEMISTRY V. 17 148 1978 2MCG 59 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 60 REMARK 1 REFERENCE 7 2MCG 61 REMARK 1 AUTH J.D.CAPRA,A.B.EDMUNDSON 2MCG 62 REMARK 1 TITL THE ANTIBODY COMBINING SITE 2MCG 63 REMARK 1 REF SCI.AM. V. 236 50 1977 2MCG 64 REMARK 1 REFN ASTM SCAMAC US ISSN 0036-8733 420 2MCG 65 REMARK 1 REFERENCE 8 2MCG 66 REMARK 1 AUTH A.B.EDMUNDSON,E.E.ABOLA,K.R.ELY,J.R.FIRCA, 2MCG 67 REMARK 1 AUTH 2 N.C.PANAGIOTOPOULOS,M.SCHIFFER,F.A.WESTHOLM 2MCG 68 REMARK 1 TITL IMPLICATIONS OF CONFORMATIONAL ISOMERISM AND 2MCG 69 REMARK 1 TITL 2 ROTATIONAL ALLOMERISM TO THE BINDING OF SMALL 2MCG 70 REMARK 1 TITL 3 MOLECULES BY THE MCG BENCE-*JONES DIMER 2MCG 71 REMARK 1 EDIT E.HABER,R.M.KRAUSE 2MCG 72 REMARK 1 REF ANTIBODIES IN HUMAN 135 1977 2MCG 73 REMARK 1 REF 2 DIAGNOSIS AND THERAPY 2MCG 74 REMARK 1 PUBL RAVEN PRESS,NEW YORK 2MCG 75 REMARK 1 REFN ISBN 0-89004-089-3 993 2MCG 76 REMARK 1 REFERENCE 9 2MCG 77 REMARK 1 AUTH A.B.EDMUNDSON,K.R.ELY,E.E.ABOLA,M.SCHIFFER, 2MCG 78 REMARK 1 AUTH 2 N.PANAGIOTOPOULOS,H.F.DEUTSCH 2MCG 79 REMARK 1 TITL CONFORMATIONAL ISOMERISM,ROTATIONAL ALLOMERISM, 2MCG 80 REMARK 1 TITL 2 AND DIVERGENT EVOLUTION IN IMMUNOGLOBULIN LIGHT 2MCG 81 REMARK 1 TITL 3 CHAINS 2MCG 82 REMARK 1 REF FED.PROC.,FED.AM.SOC.EXP. V. 35 2119 1976 2MCG 83 REMARK 1 REF 2 BIOL. 2MCG 84 REMARK 1 REFN ASTM FEPRA7 US ISSN 0014-9446 448 2MCG 85 REMARK 1 REFERENCE 10 2MCG 86 REMARK 1 AUTH A.B.EDMUNDSON,K.R.ELY,E.E.ABOLA,M.SCHIFFER, 2MCG 87 REMARK 1 AUTH 2 N.PANAGIOTOPOULOS 2MCG 88 REMARK 1 TITL ROTATIONAL ALLOMERISM AND DIVERGENT EVOLUTION OF 2MCG 89 REMARK 1 TITL 2 DOMAINS IN IMMUNOGLOBULIN LIGHT CHAINS 2MCG 90 REMARK 1 REF BIOCHEMISTRY V. 14 3953 1975 2MCG 91 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 92 REMARK 1 REFERENCE 11 2MCG 93 REMARK 1 AUTH A.B.EDMUNDSON,K.R.ELY,R.L.GIRLING,E.E.ABOLA, 2MCG 94 REMARK 1 AUTH 2 M.SCHIFFER,F.A.WESTHOLM,M.D.FAUSCH,H.F.DEUTSCH 2MCG 95 REMARK 1 TITL BINDING OF 2,4-*DINITROPHENYL COMPOUNDS AND OTHER 2MCG 96 REMARK 1 TITL 2 SMALL MOLECULES TO A CRYSTALLINE LAMBDA-*TYPE 2MCG 97 REMARK 1 TITL 3 BENCE-*JONES DIMER 2MCG 98 REMARK 1 REF BIOCHEMISTRY V. 13 3816 1974 2MCG 99 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 100 REMARK 1 REFERENCE 12 2MCG 101 REMARK 1 AUTH A.B.EDMUNDSON,K.R.ELY,R.L.GIRLING,E.E.ABOLA, 2MCG 102 REMARK 1 AUTH 2 M.SCHIFFER,F.A.WESTHOLM 2MCG 103 REMARK 1 TITL STRUCTURE AND BINDING PROPERTIES OF A 2MCG 104 REMARK 1 TITL 2 LAMBDA-*TYPE BENCE-*JONES DIMER 2MCG 105 REMARK 1 EDIT L.BRENT,J.HOLBOROW 2MCG 106 REMARK 1 REF PROGRESS IN IMMUNOLOGY II V. 1 103 1974 2MCG 107 REMARK 1 PUBL NORTH-*HOLLAND PUBL.CO.,AMSTERDAM 2MCG 108 REMARK 1 REFN ISBN 0-444-10753-3 973 2MCG 109 REMARK 1 REFERENCE 13 2MCG 110 REMARK 1 AUTH J.W.FETT,H.F.DEUTSCH 2MCG 111 REMARK 1 TITL PRIMARY STRUCTURE OF THE MCG LAMBDA CHAIN 2MCG 112 REMARK 1 REF BIOCHEMISTRY V. 13 4102 1974 2MCG 113 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 114 REMARK 1 REFERENCE 14 2MCG 115 REMARK 1 AUTH K.R.ELY,R.L.GIRLING,M.SCHIFFER,D.E.CUNNINGHAM, 2MCG 116 REMARK 1 AUTH 2 A.B.EDMUNDSON 2MCG 117 REMARK 1 TITL PREPARATION AND PROPERTIES OF A BENCE-*JONES DIMER 2MCG 118 REMARK 1 TITL 2 WITH MERCURY INSERTED INTO THE INTERCHAIN DISULFIDE 2MCG 119 REMARK 1 TITL 3 BOND 2MCG 120 REMARK 1 REF BIOCHEMISTRY V. 12 4233 1973 2MCG 121 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 122 REMARK 1 REFERENCE 15 2MCG 123 REMARK 1 AUTH M.SCHIFFER,R.L.GIRLING,K.R.ELY,A.B.EDMUNDSON 2MCG 124 REMARK 1 TITL STRUCTURE OF A LAMBDA-*TYPE BENCE-*JONES PROTEIN 2MCG 125 REMARK 1 TITL 2 AT 3.5-*ANGSTROMS RESOLUTION 2MCG 126 REMARK 1 REF BIOCHEMISTRY V. 12 4620 1973 2MCG 127 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 128 REMARK 1 REFERENCE 16 2MCG 129 REMARK 1 AUTH A.B.EDMUNDSON,M.SCHIFFER,K.R.ELY,M.K.WOOD 2MCG 130 REMARK 1 TITL STRUCTURAL FEATURES OF IMMUNOGLOBULIN LIGHT CHAINS 2MCG 131 REMARK 1 REF PROG.MOL.SUBCELL.BIOL. V. 3 159 1973 2MCG 132 REMARK 1 REFN ASTM PMSBA4 GW ISSN 0079-6484 928 2MCG 133 REMARK 1 REFERENCE 17 2MCG 134 REMARK 1 AUTH A.B.EDMUNDSON,M.SCHIFFER,K.R.ELY,M.K.WOOD 2MCG 135 REMARK 1 TITL STRUCTURE OF A LAMBDA-*TYPE BENCE-*JONES PROTEIN AT 2MCG 136 REMARK 1 TITL 2 6-*ANGSTROMS RESOLUTION 2MCG 137 REMARK 1 REF BIOCHEMISTRY V. 11 1822 1972 2MCG 138 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 033 2MCG 139 REMARK 1 REFERENCE 18 2MCG 140 REMARK 1 AUTH A.B.EDMUNDSON,M.SCHIFFER,M.K.WOOD,K.D.HARDMAN, 2MCG 141 REMARK 1 AUTH 2 K.R.ELY,C.F.AINSWORTH 2MCG 142 REMARK 1 TITL CRYSTALLOGRAPHIC STUDIES OF AN IG*G 2MCG 143 REMARK 1 TITL 2 IMMUNOGLOBULIN AND THE BENCE-*JONES PROTEIN FROM 2MCG 144 REMARK 1 TITL 3 ONE PATIENT 2MCG 145 REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 427 1972 2MCG 146 REMARK 1 REF 2 QUANT.BIOL. 2MCG 147 REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 2MCG 148 REMARK 2 2MCG 149 REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 2MCG 150 REMARK 3 2MCG 151 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST SQUARES PROCEDURE OF J. 2MCG 152 REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*), INCLUDING 2MCG 153 REMARK 3 SOLVENT AND INDIVIDUAL TEMPERATURE FACTORS. THE R VALUE 2MCG 154 REMARK 3 IS 0.187 FOR 12906 REFLECTIONS IN THE RESOLUTION RANGE 2MCG 155 REMARK 3 7.0 TO 2.0 ANGSTROMS WITH I .GT. 5.0 * SIGMA(I). ATOMS 2MCG 156 REMARK 3 WITH THERMAL FACTORS WHICH CALCULATE LESS THAN 2.00 ARE 2MCG 157 REMARK 3 ASSIGNED THIS VALUE. THIS IS THE LOWEST VALUE ALLOWED BY 2MCG 158 REMARK 3 THE REFINEMENT PROGRAM. 2MCG 159 REMARK 3 2MCG 160 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 2MCG 161 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 2MCG 162 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 2MCG 163 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 2MCG 164 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 2MCG 165 REMARK 3 BOND DISTANCE 0.026(0.030) 2MCG 166 REMARK 3 ANGLE DISTANCE 0.052(0.040) 2MCG 167 REMARK 3 PLANAR 1-4 DISTANCE 0.030(0.030) 2MCG 168 REMARK 3 HYDROGEN BOND IN BETA SHEET 0.109(0.050) 2MCG 169 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.014(0.025) 2MCG 170 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.241(0.150) 2MCG 171 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 2MCG 172 REMARK 3 SINGLE TORSION CONTACT 0.270(0.500) 2MCG 173 REMARK 3 MULTIPLE TORSION CONTACT 0.400(0.500) 2MCG 174 REMARK 3 POSSIBLE HYDROGEN BOND 0.387(0.500) 2MCG 175 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 2MCG 176 REMARK 3 PLANAR (OMEGA) 6.2(3.0) 2MCG 177 REMARK 3 STAGGERED 27.9(15.0) 2MCG 178 REMARK 3 ORTHONORMAL 26.7(20.0) 2MCG 179 REMARK 3 PRESPECIFIED PHI, PSI ANGLES 41.5(15.0) 2MCG 180 REMARK 4 2MCG 181 REMARK 4 THERE ARE TWO CHAINS DESIGNATED *1* AND *2* BY THE AUTHORS. 2MCG 182 REMARK 5 2MCGA 3 REMARK 5 CORRECTION. CORRECT FORMAT OF SPRSDE RECORD. 15-JUL-92. 2MCGA 4 SEQRES 1 1 216 PCA SER ALA LEU THR GLN PRO PRO SER ALA SER GLY SER 2MCG 183 SEQRES 2 1 216 LEU GLY GLN SER VAL THR ILE SER CYS THR GLY THR SER 2MCG 184 SEQRES 3 1 216 SER ASP VAL GLY GLY TYR ASN TYR VAL SER TRP TYR GLN 2MCG 185 SEQRES 4 1 216 GLN HIS ALA GLY LYS ALA PRO LYS VAL ILE ILE TYR GLU 2MCG 186 SEQRES 5 1 216 VAL ASN LYS ARG PRO SER GLY VAL PRO ASP ARG PHE SER 2MCG 187 SEQRES 6 1 216 GLY SER LYS SER GLY ASN THR ALA SER LEU THR VAL SER 2MCG 188 SEQRES 7 1 216 GLY LEU GLN ALA GLU ASP GLU ALA ASP TYR TYR CYS SER 2MCG 189 SEQRES 8 1 216 SER TYR GLU GLY SER ASP ASN PHE VAL PHE GLY THR GLY 2MCG 190 SEQRES 9 1 216 THR LYS VAL THR VAL LEU GLY GLN PRO LYS ALA ASN PRO 2MCG 191 SEQRES 10 1 216 THR VAL THR LEU PHE PRO PRO SER SER GLU GLU LEU GLN 2MCG 192 SEQRES 11 1 216 ALA ASN LYS ALA THR LEU VAL CYS LEU ILE SER ASP PHE 2MCG 193 SEQRES 12 1 216 TYR PRO GLY ALA VAL THR VAL ALA TRP LYS ALA ASP GLY 2MCG 194 SEQRES 13 1 216 SER PRO VAL LYS ALA GLY VAL GLU THR THR LYS PRO SER 2MCG 195 SEQRES 14 1 216 LYS GLN SER ASN ASN LYS TYR ALA ALA SER SER TYR LEU 2MCG 196 SEQRES 15 1 216 SER LEU THR PRO GLU GLN TRP LYS SER HIS ARG SER TYR 2MCG 197 SEQRES 16 1 216 SER CYS GLN VAL THR HIS GLU GLY SER THR VAL GLU LYS 2MCG 198 SEQRES 17 1 216 THR VAL ALA PRO THR GLU CYS SER 2MCG 199 SEQRES 1 2 216 PCA SER ALA LEU THR GLN PRO PRO SER ALA SER GLY SER 2MCG 200 SEQRES 2 2 216 LEU GLY GLN SER VAL THR ILE SER CYS THR GLY THR SER 2MCG 201 SEQRES 3 2 216 SER ASP VAL GLY GLY TYR ASN TYR VAL SER TRP TYR GLN 2MCG 202 SEQRES 4 2 216 GLN HIS ALA GLY LYS ALA PRO LYS VAL ILE ILE TYR GLU 2MCG 203 SEQRES 5 2 216 VAL ASN LYS ARG PRO SER GLY VAL PRO ASP ARG PHE SER 2MCG 204 SEQRES 6 2 216 GLY SER LYS SER GLY ASN THR ALA SER LEU THR VAL SER 2MCG 205 SEQRES 7 2 216 GLY LEU GLN ALA GLU ASP GLU ALA ASP TYR TYR CYS SER 2MCG 206 SEQRES 8 2 216 SER TYR GLU GLY SER ASP ASN PHE VAL PHE GLY THR GLY 2MCG 207 SEQRES 9 2 216 THR LYS VAL THR VAL LEU GLY GLN PRO LYS ALA ASN PRO 2MCG 208 SEQRES 10 2 216 THR VAL THR LEU PHE PRO PRO SER SER GLU GLU LEU GLN 2MCG 209 SEQRES 11 2 216 ALA ASN LYS ALA THR LEU VAL CYS LEU ILE SER ASP PHE 2MCG 210 SEQRES 12 2 216 TYR PRO GLY ALA VAL THR VAL ALA TRP LYS ALA ASP GLY 2MCG 211 SEQRES 13 2 216 SER PRO VAL LYS ALA GLY VAL GLU THR THR LYS PRO SER 2MCG 212 SEQRES 14 2 216 LYS GLN SER ASN ASN LYS TYR ALA ALA SER SER TYR LEU 2MCG 213 SEQRES 15 2 216 SER LEU THR PRO GLU GLN TRP LYS SER HIS ARG SER TYR 2MCG 214 SEQRES 16 2 216 SER CYS GLN VAL THR HIS GLU GLY SER THR VAL GLU LYS 2MCG 215 SEQRES 17 2 216 THR VAL ALA PRO THR GLU CYS SER 2MCG 216 FORMUL 3 HOH *318(H2 O1) 2MCG 217 SSBOND 1 CYS 1 22 CYS 1 90 2MCG 218 SSBOND 2 CYS 1 138 CYS 1 197 2MCG 219 SSBOND 3 CYS 2 22 CYS 2 90 2MCG 220 SSBOND 4 CYS 2 138 CYS 2 197 2MCG 221 SSBOND 5 CYS 1 215 CYS 2 215 2MCG 222 CRYST1 72.300 72.300 185.900 90.00 90.00 120.00 P 31 2 1 6 2MCG 223 ORIGX1 0.013831 0.007985 0.000000 0.00000 2MCG 224 ORIGX2 0.000000 0.015971 0.000000 0.00000 2MCG 225 ORIGX3 0.000000 0.000000 0.005379 0.00000 2MCG 226 SCALE1 0.013831 0.007985 0.000000 0.00000 2MCG 227 SCALE2 0.000000 0.015971 0.000000 0.00000 2MCG 228 SCALE3 0.000000 0.000000 0.005379 0.00000 2MCG 229 ATOM 1 N PCA 1 1 23.624 -24.231 101.873 1.00 17.85 2MCG 230 ATOM 2 CA PCA 1 1 23.296 -22.902 102.481 1.00 17.38 2MCG 231 ATOM 3 C PCA 1 1 24.304 -22.495 103.531 1.00 16.74 2MCG 232 ATOM 4 O PCA 1 1 23.962 -21.756 104.487 1.00 16.81 2MCG 233 ATOM 5 CB PCA 1 1 21.845 -23.057 103.035 1.00 18.02 2MCG 234 ATOM 6 CG PCA 1 1 21.816 -24.552 103.492 1.00 18.36 2MCG 235 ATOM 7 CD PCA 1 1 23.109 -25.217 102.974 1.00 18.57 2MCG 236 ATOM 8 OE PCA 1 1 23.354 -26.423 103.256 1.00 19.02 2MCG 237 ATOM 9 N SER 1 2 25.548 -22.930 103.333 1.00 16.05 2MCG 238 ATOM 10 CA SER 1 2 26.608 -22.758 104.327 1.00 15.38 2MCG 239 ATOM 11 C SER 1 2 27.351 -24.076 104.604 1.00 14.81 2MCG 240 ATOM 12 O SER 1 2 27.530 -24.949 103.740 1.00 15.00 2MCG 241 ATOM 13 CB SER 1 2 25.887 -22.406 105.682 1.00 15.73 2MCG 242 ATOM 14 OG SER 1 2 25.193 -23.586 106.117 1.00 15.14 2MCG 243 ATOM 15 N ALA 1 3 27.758 -24.228 105.876 1.00 13.72 2MCG 244 ATOM 16 CA ALA 1 3 28.328 -25.397 106.456 1.00 12.33 2MCG 245 ATOM 17 C ALA 1 3 29.255 -26.303 105.686 1.00 11.58 2MCG 246 ATOM 18 O ALA 1 3 29.033 -27.552 105.641 1.00 11.28 2MCG 247 ATOM 19 CB ALA 1 3 27.101 -26.228 106.998 1.00 12.39 2MCG 248 ATOM 20 N LEU 1 4 30.279 -25.716 105.041 1.00 10.60 2MCG 249 ATOM 21 CA LEU 1 4 31.406 -26.518 104.496 1.00 9.39 2MCG 250 ATOM 22 C LEU 1 4 32.658 -25.786 105.165 1.00 8.90 2MCG 251 ATOM 23 O LEU 1 4 32.890 -24.586 104.967 1.00 8.74 2MCG 252 ATOM 24 CB LEU 1 4 31.615 -26.794 103.141 1.00 8.79 2MCG 253 ATOM 25 CG LEU 1 4 31.552 -27.440 101.860 1.00 8.37 2MCG 254 ATOM 26 CD1 LEU 1 4 32.732 -26.945 100.970 1.00 7.99 2MCG 255 ATOM 27 CD2 LEU 1 4 31.706 -28.963 102.016 1.00 8.09 2MCG 256 ATOM 28 N THR 1 5 33.344 -26.654 105.840 1.00 8.27 2MCG 257 ATOM 29 CA THR 1 5 34.362 -26.107 106.820 1.00 7.76 2MCG 258 ATOM 30 C THR 1 5 35.732 -26.341 106.299 1.00 7.69 2MCG 259 ATOM 31 O THR 1 5 36.032 -27.394 105.679 1.00 7.65 2MCG 260 ATOM 32 CB THR 1 5 33.819 -26.681 108.192 1.00 7.39 2MCG 261 ATOM 33 OG1 THR 1 5 33.133 -25.616 108.904 1.00 6.49 2MCG 262 ATOM 34 CG2 THR 1 5 34.812 -27.439 109.019 1.00 7.62 2MCG 263 ATOM 35 N GLN 1 6 36.613 -25.336 106.497 1.00 7.49 2MCG 264 ATOM 36 CA GLN 1 6 38.001 -25.354 106.015 1.00 7.19 2MCG 265 ATOM 37 C GLN 1 6 38.985 -24.804 107.051 1.00 7.14 2MCG 266 ATOM 38 O GLN 1 6 38.673 -23.779 107.683 1.00 7.21 2MCG 267 ATOM 39 CB GLN 1 6 38.118 -24.501 104.749 1.00 6.83 2MCG 268 ATOM 40 CG GLN 1 6 37.717 -25.202 103.474 1.00 6.58 2MCG 269 ATOM 41 CD GLN 1 6 37.629 -24.205 102.342 1.00 6.25 2MCG 270 ATOM 42 OE1 GLN 1 6 36.622 -24.044 101.669 1.00 6.66 2MCG 271 ATOM 43 NE2 GLN 1 6 38.753 -23.518 102.152 1.00 6.36 2MCG 272 ATOM 44 N PRO 1 7 40.117 -25.492 107.181 1.00 6.97 2MCG 273 ATOM 45 CA PRO 1 7 41.209 -25.003 108.028 1.00 6.86 2MCG 274 ATOM 46 C PRO 1 7 41.527 -23.536 107.675 1.00 6.52 2MCG 275 ATOM 47 O PRO 1 7 41.646 -23.225 106.469 1.00 6.76 2MCG 276 ATOM 48 CB PRO 1 7 42.412 -25.885 107.714 1.00 6.99 2MCG 277 ATOM 49 CG PRO 1 7 41.890 -27.020 106.872 1.00 7.10 2MCG 278 ATOM 50 CD PRO 1 7 40.627 -26.461 106.184 1.00 7.01 2MCG 279 ATOM 51 N PRO 1 8 41.571 -22.733 108.720 1.00 6.07 2MCG 280 ATOM 52 CA PRO 1 8 41.973 -21.341 108.566 1.00 6.06 2MCG 281 ATOM 53 C PRO 1 8 43.428 -21.257 108.233 1.00 5.91 2MCG 282 ATOM 54 O PRO 1 8 44.106 -21.875 109.142 1.00 6.10 2MCG 283 ATOM 55 CB PRO 1 8 41.796 -20.805 110.027 1.00 6.16 2MCG 284 ATOM 56 CG PRO 1 8 40.865 -21.704 110.742 1.00 5.97 2MCG 285 ATOM 57 CD PRO 1 8 40.586 -22.887 109.859 1.00 6.07 2MCG 286 ATOM 58 N SER 1 9 43.950 -20.630 107.257 1.00 5.71 2MCG 287 ATOM 59 CA SER 1 9 45.431 -20.664 107.030 1.00 5.87 2MCG 288 ATOM 60 C SER 1 9 46.093 -22.037 107.002 1.00 5.54 2MCG 289 ATOM 61 O SER 1 9 46.050 -22.782 107.969 1.00 5.78 2MCG 290 ATOM 62 CB SER 1 9 46.148 -19.839 108.145 1.00 5.80 2MCG 291 ATOM 63 OG SER 1 9 47.548 -19.834 108.103 1.00 4.68 2MCG 292 ATOM 64 N ALA 1 10 46.795 -22.332 105.946 1.00 5.61 2MCG 293 ATOM 65 CA ALA 1 10 47.616 -23.535 105.753 1.00 5.61 2MCG 294 ATOM 66 C ALA 1 10 48.945 -23.026 105.178 1.00 5.63 2MCG 295 ATOM 67 O ALA 1 10 48.907 -22.277 104.178 1.00 5.99 2MCG 296 ATOM 68 CB ALA 1 10 46.998 -24.535 104.820 1.00 5.60 2MCG 297 ATOM 69 N SER 1 11 50.030 -23.451 105.727 1.00 5.60 2MCG 298 ATOM 70 CA SER 1 11 51.353 -22.860 105.413 1.00 5.35 2MCG 299 ATOM 71 C SER 1 11 52.256 -23.877 104.764 1.00 5.37 2MCG 300 ATOM 72 O SER 1 11 52.036 -25.094 104.851 1.00 5.26 2MCG 301 ATOM 73 CB SER 1 11 51.925 -22.283 106.688 1.00 5.54 2MCG 302 ATOM 74 OG SER 1 11 51.241 -22.865 107.846 1.00 4.84 2MCG 303 ATOM 75 N GLY 1 12 53.281 -23.334 104.154 1.00 5.35 2MCG 304 ATOM 76 CA GLY 1 12 54.216 -24.171 103.340 1.00 5.28 2MCG 305 ATOM 77 C GLY 1 12 55.516 -23.404 103.167 1.00 4.89 2MCG 306 ATOM 78 O GLY 1 12 55.523 -22.182 103.253 1.00 5.07 2MCG 307 ATOM 79 N SER 1 13 56.518 -24.151 102.873 1.00 5.06 2MCG 308 ATOM 80 CA SER 1 13 57.909 -23.713 102.866 1.00 5.25 2MCG 309 ATOM 81 C SER 1 13 58.329 -22.932 101.641 1.00 5.32 2MCG 310 ATOM 82 O SER 1 13 59.126 -21.982 101.769 1.00 5.37 2MCG 311 ATOM 83 CB SER 1 13 58.788 -24.980 103.029 1.00 5.86 2MCG 312 ATOM 84 OG SER 1 13 58.227 -25.998 103.870 1.00 5.43 2MCG 313 ATOM 85 N LEU 1 14 57.800 -23.306 100.485 1.00 5.12 2MCG 314 ATOM 86 CA LEU 1 14 58.248 -22.901 99.168 1.00 4.86 2MCG 315 ATOM 87 C LEU 1 14 59.018 -24.163 98.624 1.00 5.09 2MCG 316 ATOM 88 O LEU 1 14 60.232 -24.253 98.811 1.00 5.00 2MCG 317 ATOM 89 CB LEU 1 14 59.199 -21.723 98.953 1.00 3.66 2MCG 318 ATOM 90 CG LEU 1 14 59.446 -21.436 97.426 1.00 2.92 2MCG 319 ATOM 91 CD1 LEU 1 14 58.436 -20.371 97.014 1.00 2.36 2MCG 320 ATOM 92 CD2 LEU 1 14 60.824 -20.982 97.066 1.00 2.00 2MCG 321 ATOM 93 N GLY 1 15 58.256 -25.034 98.040 1.00 5.36 2MCG 322 ATOM 94 CA GLY 1 15 58.838 -26.289 97.495 1.00 5.59 2MCG 323 ATOM 95 C GLY 1 15 58.042 -27.419 98.153 1.00 5.94 2MCG 324 ATOM 96 O GLY 1 15 58.065 -28.531 97.603 1.00 6.20 2MCG 325 ATOM 97 N GLN 1 16 57.353 -27.063 99.265 1.00 6.21 2MCG 326 ATOM 98 CA GLN 1 16 56.734 -28.227 99.992 1.00 6.30 2MCG 327 ATOM 99 C GLN 1 16 55.362 -28.450 99.447 1.00 6.34 2MCG 328 ATOM 100 O GLN 1 16 55.011 -27.708 98.494 1.00 6.28 2MCG 329 ATOM 101 CB GLN 1 16 57.068 -28.336 101.433 1.00 7.73 2MCG 330 ATOM 102 CG GLN 1 16 58.014 -29.639 101.544 1.00 8.67 2MCG 331 ATOM 103 CD GLN 1 16 56.952 -30.766 101.572 1.00 9.68 2MCG 332 ATOM 104 OE1 GLN 1 16 56.345 -30.900 102.660 1.00 9.96 2MCG 333 ATOM 105 NE2 GLN 1 16 56.753 -31.400 100.442 1.00 9.39 2MCG 334 ATOM 106 N SER 1 17 54.714 -29.531 99.847 1.00 6.02 2MCG 335 ATOM 107 CA SER 1 17 53.361 -29.829 99.393 1.00 5.86 2MCG 336 ATOM 108 C SER 1 17 52.398 -29.591 100.583 1.00 5.94 2MCG 337 ATOM 109 O SER 1 17 52.681 -29.984 101.752 1.00 5.86 2MCG 338 ATOM 110 CB SER 1 17 53.212 -31.251 98.945 1.00 5.99 2MCG 339 ATOM 111 OG SER 1 17 52.390 -31.977 99.873 1.00 5.82 2MCG 340 ATOM 112 N VAL 1 18 51.288 -29.001 100.232 1.00 5.74 2MCG 341 ATOM 113 CA VAL 1 18 50.275 -28.626 101.243 1.00 5.84 2MCG 342 ATOM 114 C VAL 1 18 48.993 -29.385 100.901 1.00 5.66 2MCG 343 ATOM 115 O VAL 1 18 48.950 -30.074 99.849 1.00 5.76 2MCG 344 ATOM 116 CB VAL 1 18 50.156 -27.113 101.381 1.00 5.75 2MCG 345 ATOM 117 CG1 VAL 1 18 49.013 -26.526 100.544 1.00 6.24 2MCG 346 ATOM 118 CG2 VAL 1 18 50.037 -26.742 102.840 1.00 5.98 2MCG 347 ATOM 119 N THR 1 19 48.075 -29.300 101.812 1.00 5.46 2MCG 348 ATOM 120 CA THR 1 19 46.762 -29.916 101.704 1.00 5.49 2MCG 349 ATOM 121 C THR 1 19 45.843 -29.013 102.557 1.00 5.44 2MCG 350 ATOM 122 O THR 1 19 46.269 -28.529 103.595 1.00 5.27 2MCG 351 ATOM 123 CB THR 1 19 46.696 -31.374 102.226 1.00 6.14 2MCG 352 ATOM 124 OG1 THR 1 19 48.060 -31.915 101.990 1.00 7.33 2MCG 353 ATOM 125 CG2 THR 1 19 45.600 -32.256 101.635 1.00 6.13 2MCG 354 ATOM 126 N ILE 1 20 44.672 -28.805 102.013 1.00 5.27 2MCG 355 ATOM 127 CA ILE 1 20 43.598 -28.034 102.604 1.00 4.88 2MCG 356 ATOM 128 C ILE 1 20 42.427 -29.046 102.567 1.00 4.99 2MCG 357 ATOM 129 O ILE 1 20 42.344 -29.719 101.513 1.00 5.09 2MCG 358 ATOM 130 CB ILE 1 20 43.164 -26.789 101.769 1.00 4.31 2MCG 359 ATOM 131 CG1 ILE 1 20 44.356 -25.934 101.271 1.00 4.23 2MCG 360 ATOM 132 CG2 ILE 1 20 42.079 -25.931 102.451 1.00 3.94 2MCG 361 ATOM 133 CD1 ILE 1 20 45.762 -26.324 101.672 1.00 3.20 2MCG 362 ATOM 134 N SER 1 21 41.665 -29.091 103.600 1.00 5.13 2MCG 363 ATOM 135 CA SER 1 21 40.527 -30.025 103.665 1.00 5.42 2MCG 364 ATOM 136 C SER 1 21 39.248 -29.222 103.448 1.00 5.77 2MCG 365 ATOM 137 O SER 1 21 39.331 -27.993 103.264 1.00 5.85 2MCG 366 ATOM 138 CB SER 1 21 40.515 -30.753 104.987 1.00 5.32 2MCG 367 ATOM 139 OG SER 1 21 40.136 -29.890 106.063 1.00 5.28 2MCG 368 ATOM 140 N CYS 1 22 38.127 -29.909 103.455 1.00 6.09 2MCG 369 ATOM 141 CA CYS 1 22 36.813 -29.250 103.297 1.00 6.60 2MCG 370 ATOM 142 C CYS 1 22 35.795 -30.258 103.799 1.00 7.38 2MCG 371 ATOM 143 O CYS 1 22 35.586 -31.157 102.951 1.00 7.56 2MCG 372 ATOM 144 CB CYS 1 22 36.668 -28.849 101.853 1.00 6.02 2MCG 373 ATOM 145 SG CYS 1 22 35.203 -28.149 101.172 1.00 5.50 2MCG 374 ATOM 146 N THR 1 23 35.234 -30.092 104.998 1.00 7.95 2MCG 375 ATOM 147 CA THR 1 23 34.220 -31.108 105.402 1.00 9.26 2MCG 376 ATOM 148 C THR 1 23 32.833 -30.582 105.498 1.00 9.95 2MCG 377 ATOM 149 O THR 1 23 32.717 -29.362 105.251 1.00 9.93 2MCG 378 ATOM 150 CB THR 1 23 34.745 -31.793 106.721 1.00 9.85 2MCG 379 ATOM 151 OG1 THR 1 23 36.210 -31.730 106.565 1.00 10.55 2MCG 380 ATOM 152 CG2 THR 1 23 34.181 -33.225 106.900 1.00 10.20 2MCG 381 ATOM 153 N GLY 1 24 31.818 -31.410 105.807 1.00 10.83 2MCG 382 ATOM 154 CA GLY 1 24 30.438 -30.926 105.980 1.00 12.17 2MCG 383 ATOM 155 C GLY 1 24 29.458 -31.709 106.818 1.00 13.15 2MCG 384 ATOM 156 O GLY 1 24 29.722 -32.349 107.852 1.00 13.10 2MCG 385 ATOM 157 N THR 1 25 28.175 -31.617 106.476 1.00 14.25 2MCG 386 ATOM 158 CA THR 1 25 27.000 -32.292 106.956 1.00 15.59 2MCG 387 ATOM 159 C THR 1 25 26.367 -33.199 105.816 1.00 16.32 2MCG 388 ATOM 160 O THR 1 25 25.731 -33.052 104.753 1.00 16.63 2MCG 389 ATOM 161 CB THR 1 25 25.892 -31.612 107.774 1.00 16.11 2MCG 390 ATOM 162 OG1 THR 1 25 24.941 -32.764 108.108 1.00 16.09 2MCG 391 ATOM 163 CG2 THR 1 25 25.107 -30.426 107.205 1.00 16.36 2MCG 392 ATOM 164 N SER 1 26 26.719 -34.432 106.076 1.00 17.06 2MCG 393 ATOM 165 CA SER 1 26 26.669 -35.699 105.502 1.00 17.84 2MCG 394 ATOM 166 C SER 1 26 25.911 -35.958 104.221 1.00 18.15 2MCG 395 ATOM 167 O SER 1 26 26.491 -35.914 103.154 1.00 18.09 2MCG 396 ATOM 168 CB SER 1 26 26.119 -36.762 106.532 1.00 18.17 2MCG 397 ATOM 169 OG SER 1 26 26.198 -38.036 105.857 1.00 18.79 2MCG 398 ATOM 170 N SER 1 27 24.687 -36.353 104.431 1.00 18.75 2MCG 399 ATOM 171 CA SER 1 27 23.738 -36.734 103.370 1.00 19.38 2MCG 400 ATOM 172 C SER 1 27 23.781 -35.627 102.323 1.00 19.65 2MCG 401 ATOM 173 O SER 1 27 22.745 -34.983 102.037 1.00 20.04 2MCG 402 ATOM 174 CB SER 1 27 22.328 -36.983 103.892 1.00 19.45 2MCG 403 ATOM 175 OG SER 1 27 22.327 -37.554 105.193 1.00 19.42 2MCG 404 ATOM 176 N ASP 1 28 24.988 -35.287 101.933 1.00 19.88 2MCG 405 ATOM 177 CA ASP 1 28 25.215 -34.326 100.825 1.00 19.90 2MCG 406 ATOM 178 C ASP 1 28 26.692 -33.907 100.929 1.00 20.12 2MCG 407 ATOM 179 O ASP 1 28 27.512 -34.203 100.038 1.00 20.20 2MCG 408 ATOM 180 CB ASP 1 28 24.196 -33.227 100.795 1.00 19.60 2MCG 409 ATOM 181 CG ASP 1 28 24.567 -31.854 100.323 1.00 19.66 2MCG 410 ATOM 182 OD1 ASP 1 28 23.747 -30.916 100.468 1.00 19.59 2MCG 411 ATOM 183 OD2 ASP 1 28 25.680 -31.641 99.782 1.00 19.44 2MCG 412 ATOM 184 N VAL 1 29 26.940 -33.252 102.109 1.00 19.97 2MCG 413 ATOM 185 CA VAL 1 29 28.336 -32.740 102.269 1.00 19.97 2MCG 414 ATOM 186 C VAL 1 29 29.272 -33.937 101.975 1.00 19.77 2MCG 415 ATOM 187 O VAL 1 29 29.465 -34.857 102.751 1.00 19.72 2MCG 416 ATOM 188 CB VAL 1 29 28.611 -32.028 103.569 1.00 20.08 2MCG 417 ATOM 189 CG1 VAL 1 29 27.530 -31.003 103.864 1.00 20.02 2MCG 418 ATOM 190 CG2 VAL 1 29 28.875 -33.096 104.615 1.00 20.12 2MCG 419 ATOM 191 N GLY 1 30 29.783 -33.805 100.767 1.00 19.68 2MCG 420 ATOM 192 CA GLY 1 30 30.724 -34.735 100.155 1.00 19.43 2MCG 421 ATOM 193 C GLY 1 30 29.914 -35.836 99.497 1.00 19.26 2MCG 422 ATOM 194 O GLY 1 30 30.174 -36.124 98.308 1.00 19.45 2MCG 423 ATOM 195 N GLY 1 31 28.958 -36.306 100.273 1.00 19.02 2MCG 424 ATOM 196 CA GLY 1 31 28.092 -37.455 99.761 1.00 18.78 2MCG 425 ATOM 197 C GLY 1 31 27.812 -36.948 98.306 1.00 18.62 2MCG 426 ATOM 198 O GLY 1 31 27.556 -37.615 97.345 1.00 18.42 2MCG 427 ATOM 199 N TYR 1 32 27.952 -35.618 98.298 1.00 18.43 2MCG 428 ATOM 200 CA TYR 1 32 27.832 -34.706 97.242 1.00 17.94 2MCG 429 ATOM 201 C TYR 1 32 28.769 -34.739 96.082 1.00 17.29 2MCG 430 ATOM 202 O TYR 1 32 28.553 -33.773 95.259 1.00 17.42 2MCG 431 ATOM 203 CB TYR 1 32 27.719 -33.171 97.713 1.00 18.84 2MCG 432 ATOM 204 CG TYR 1 32 26.226 -32.973 97.421 1.00 19.71 2MCG 433 ATOM 205 CD1 TYR 1 32 25.297 -33.606 98.224 1.00 19.88 2MCG 434 ATOM 206 CD2 TYR 1 32 25.782 -32.370 96.246 1.00 20.14 2MCG 435 ATOM 207 CE1 TYR 1 32 23.932 -33.494 97.992 1.00 20.45 2MCG 436 ATOM 208 CE2 TYR 1 32 24.433 -32.267 95.956 1.00 20.58 2MCG 437 ATOM 209 CZ TYR 1 32 23.505 -32.811 96.852 1.00 20.95 2MCG 438 ATOM 210 OH TYR 1 32 22.161 -32.699 96.571 1.00 21.64 2MCG 439 ATOM 211 N ASN 1 33 29.739 -35.577 96.040 1.00 16.41 2MCG 440 ATOM 212 CA ASN 1 33 30.461 -35.819 94.759 1.00 15.53 2MCG 441 ATOM 213 C ASN 1 33 30.626 -34.737 93.727 1.00 14.89 2MCG 442 ATOM 214 O ASN 1 33 31.061 -35.004 92.580 1.00 14.77 2MCG 443 ATOM 215 CB ASN 1 33 29.651 -37.079 94.248 1.00 15.57 2MCG 444 ATOM 216 CG ASN 1 33 30.053 -38.293 95.125 1.00 15.32 2MCG 445 ATOM 217 OD1 ASN 1 33 30.749 -38.137 96.147 1.00 15.15 2MCG 446 ATOM 218 ND2 ASN 1 33 29.630 -39.472 94.645 1.00 14.91 2MCG 447 ATOM 219 N TYR 1 34 30.242 -33.514 94.000 1.00 14.29 2MCG 448 ATOM 220 CA TYR 1 34 30.557 -32.306 93.277 1.00 13.60 2MCG 449 ATOM 221 C TYR 1 34 31.628 -31.761 94.268 1.00 13.14 2MCG 450 ATOM 222 O TYR 1 34 32.184 -32.682 94.989 1.00 13.43 2MCG 451 ATOM 223 CB TYR 1 34 29.545 -31.269 92.814 1.00 14.21 2MCG 452 ATOM 224 CG TYR 1 34 29.787 -30.986 91.322 1.00 14.98 2MCG 453 ATOM 225 CD1 TYR 1 34 28.943 -31.549 90.342 1.00 15.42 2MCG 454 ATOM 226 CD2 TYR 1 34 30.910 -30.274 90.896 1.00 15.14 2MCG 455 ATOM 227 CE1 TYR 1 34 29.187 -31.374 88.975 1.00 15.35 2MCG 456 ATOM 228 CE2 TYR 1 34 31.175 -30.092 89.544 1.00 15.62 2MCG 457 ATOM 229 CZ TYR 1 34 30.301 -30.641 88.572 1.00 15.53 2MCG 458 ATOM 230 OH TYR 1 34 30.616 -30.421 87.261 1.00 15.29 2MCG 459 ATOM 231 N VAL 1 35 31.933 -30.531 94.311 1.00 12.25 2MCG 460 ATOM 232 CA VAL 1 35 32.955 -30.003 95.186 1.00 11.08 2MCG 461 ATOM 233 C VAL 1 35 34.036 -29.552 94.153 1.00 10.59 2MCG 462 ATOM 234 O VAL 1 35 34.647 -30.463 93.614 1.00 10.34 2MCG 463 ATOM 235 CB VAL 1 35 33.606 -30.953 96.175 1.00 10.98 2MCG 464 ATOM 236 CG1 VAL 1 35 34.694 -30.200 97.001 1.00 10.82 2MCG 465 ATOM 237 CG2 VAL 1 35 32.710 -31.696 97.133 1.00 10.84 2MCG 466 ATOM 238 N SER 1 36 34.088 -28.264 94.036 1.00 10.09 2MCG 467 ATOM 239 CA SER 1 36 35.165 -27.685 93.141 1.00 9.42 2MCG 468 ATOM 240 C SER 1 36 35.916 -26.605 93.896 1.00 8.87 2MCG 469 ATOM 241 O SER 1 36 35.250 -25.892 94.697 1.00 8.89 2MCG 470 ATOM 242 CB SER 1 36 34.431 -27.155 91.918 1.00 9.30 2MCG 471 ATOM 243 OG SER 1 36 33.173 -26.621 92.426 1.00 9.68 2MCG 472 ATOM 244 N TRP 1 37 37.194 -26.434 93.653 1.00 8.23 2MCG 473 ATOM 245 CA TRP 1 37 38.006 -25.469 94.432 1.00 7.51 2MCG 474 ATOM 246 C TRP 1 37 38.213 -24.221 93.591 1.00 7.05 2MCG 475 ATOM 247 O TRP 1 37 38.191 -24.356 92.348 1.00 7.30 2MCG 476 ATOM 248 CB TRP 1 37 39.323 -26.059 94.880 1.00 7.67 2MCG 477 ATOM 249 CG TRP 1 37 39.237 -27.220 95.798 1.00 7.51 2MCG 478 ATOM 250 CD1 TRP 1 37 39.077 -28.535 95.450 1.00 7.71 2MCG 479 ATOM 251 CD2 TRP 1 37 39.295 -27.190 97.228 1.00 7.62 2MCG 480 ATOM 252 NE1 TRP 1 37 39.031 -29.328 96.573 1.00 7.59 2MCG 481 ATOM 253 CE2 TRP 1 37 39.156 -28.529 97.672 1.00 7.64 2MCG 482 ATOM 254 CE3 TRP 1 37 39.463 -26.171 98.150 1.00 7.53 2MCG 483 ATOM 255 CZ2 TRP 1 37 39.172 -28.872 99.018 1.00 7.82 2MCG 484 ATOM 256 CZ3 TRP 1 37 39.467 -26.506 99.494 1.00 7.97 2MCG 485 ATOM 257 CH2 TRP 1 37 39.325 -27.827 99.932 1.00 7.61 2MCG 486 ATOM 258 N TYR 1 38 38.367 -23.101 94.233 1.00 6.39 2MCG 487 ATOM 259 CA TYR 1 38 38.566 -21.825 93.534 1.00 5.71 2MCG 488 ATOM 260 C TYR 1 38 39.758 -21.194 94.296 1.00 5.53 2MCG 489 ATOM 261 O TYR 1 38 39.696 -21.157 95.564 1.00 5.40 2MCG 490 ATOM 262 CB TYR 1 38 37.431 -20.810 93.465 1.00 5.80 2MCG 491 ATOM 263 CG TYR 1 38 36.072 -21.381 93.101 1.00 6.23 2MCG 492 ATOM 264 CD1 TYR 1 38 35.395 -21.042 91.924 1.00 6.25 2MCG 493 ATOM 265 CD2 TYR 1 38 35.445 -22.271 93.982 1.00 6.37 2MCG 494 ATOM 266 CE1 TYR 1 38 34.162 -21.592 91.625 1.00 6.45 2MCG 495 ATOM 267 CE2 TYR 1 38 34.206 -22.826 93.688 1.00 6.54 2MCG 496 ATOM 268 CZ TYR 1 38 33.567 -22.487 92.506 1.00 6.60 2MCG 497 ATOM 269 OH TYR 1 38 32.356 -23.092 92.257 1.00 6.89 2MCG 498 ATOM 270 N GLN 1 39 40.723 -20.801 93.517 1.00 4.56 2MCG 499 ATOM 271 CA GLN 1 39 41.877 -20.088 94.095 1.00 4.26 2MCG 500 ATOM 272 C GLN 1 39 41.475 -18.641 94.021 1.00 4.24 2MCG 501 ATOM 273 O GLN 1 39 40.857 -18.300 92.978 1.00 4.58 2MCG 502 ATOM 274 CB GLN 1 39 43.080 -20.455 93.251 1.00 3.52 2MCG 503 ATOM 275 CG GLN 1 39 44.237 -19.593 93.625 1.00 3.24 2MCG 504 ATOM 276 CD GLN 1 39 45.385 -19.715 92.695 1.00 3.38 2MCG 505 ATOM 277 OE1 GLN 1 39 46.144 -20.674 92.833 1.00 3.62 2MCG 506 ATOM 278 NE2 GLN 1 39 45.518 -18.747 91.771 1.00 3.39 2MCG 507 ATOM 279 N GLN 1 40 41.673 -17.837 95.021 1.00 4.34 2MCG 508 ATOM 280 CA GLN 1 40 41.423 -16.396 94.937 1.00 4.39 2MCG 509 ATOM 281 C GLN 1 40 42.572 -15.563 95.491 1.00 4.65 2MCG 510 ATOM 282 O GLN 1 40 42.977 -15.588 96.648 1.00 4.68 2MCG 511 ATOM 283 CB GLN 1 40 40.104 -15.989 95.532 1.00 4.18 2MCG 512 ATOM 284 CG GLN 1 40 40.011 -14.491 95.434 1.00 3.86 2MCG 513 ATOM 285 CD GLN 1 40 38.602 -14.096 95.725 1.00 4.10 2MCG 514 ATOM 286 OE1 GLN 1 40 38.188 -13.139 95.062 1.00 4.85 2MCG 515 ATOM 287 NE2 GLN 1 40 37.958 -14.767 96.661 1.00 4.63 2MCG 516 ATOM 288 N HIS 1 41 43.158 -14.802 94.631 1.00 4.82 2MCG 517 ATOM 289 CA HIS 1 41 44.278 -13.918 94.658 1.00 5.01 2MCG 518 ATOM 290 C HIS 1 41 43.969 -12.528 95.092 1.00 5.12 2MCG 519 ATOM 291 O HIS 1 41 42.935 -12.005 94.599 1.00 5.29 2MCG 520 ATOM 292 CB HIS 1 41 44.720 -13.793 93.110 1.00 5.59 2MCG 521 ATOM 293 CG HIS 1 41 46.009 -14.571 92.998 1.00 5.89 2MCG 522 ATOM 294 ND1 HIS 1 41 47.100 -14.117 92.335 1.00 5.81 2MCG 523 ATOM 295 CD2 HIS 1 41 46.370 -15.707 93.603 1.00 6.07 2MCG 524 ATOM 296 CE1 HIS 1 41 48.073 -15.000 92.528 1.00 6.29 2MCG 525 ATOM 297 NE2 HIS 1 41 47.667 -15.982 93.277 1.00 5.88 2MCG 526 ATOM 298 N ALA 1 42 44.778 -11.898 95.898 1.00 5.30 2MCG 527 ATOM 299 CA ALA 1 42 44.468 -10.542 96.411 1.00 5.51 2MCG 528 ATOM 300 C ALA 1 42 43.115 -10.096 95.857 1.00 5.69 2MCG 529 ATOM 301 O ALA 1 42 42.074 -10.750 96.205 1.00 5.96 2MCG 530 ATOM 302 CB ALA 1 42 45.572 -9.553 96.196 1.00 5.45 2MCG 531 ATOM 303 N GLY 1 43 43.107 -9.085 95.019 1.00 5.62 2MCG 532 ATOM 304 CA GLY 1 43 41.865 -8.467 94.545 1.00 5.59 2MCG 533 ATOM 305 C GLY 1 43 41.422 -8.941 93.177 1.00 5.70 2MCG 534 ATOM 306 O GLY 1 43 40.631 -8.281 92.467 1.00 5.88 2MCG 535 ATOM 307 N LYS 1 44 41.982 -10.053 92.760 1.00 5.65 2MCG 536 ATOM 308 CA LYS 1 44 41.546 -10.796 91.559 1.00 5.29 2MCG 537 ATOM 309 C LYS 1 44 40.290 -11.589 91.894 1.00 5.20 2MCG 538 ATOM 310 O LYS 1 44 39.818 -11.717 93.050 1.00 5.09 2MCG 539 ATOM 311 CB LYS 1 44 42.709 -11.648 91.067 1.00 5.63 2MCG 540 ATOM 312 CG LYS 1 44 43.910 -10.678 90.764 1.00 5.78 2MCG 541 ATOM 313 CD LYS 1 44 44.673 -11.222 89.541 1.00 6.44 2MCG 542 ATOM 314 CE LYS 1 44 45.437 -12.487 89.832 1.00 6.20 2MCG 543 ATOM 315 NZ LYS 1 44 45.717 -13.307 88.658 1.00 5.99 2MCG 544 ATOM 316 N ALA 1 45 39.654 -12.107 90.887 1.00 4.95 2MCG 545 ATOM 317 CA ALA 1 45 38.431 -12.882 90.890 1.00 4.87 2MCG 546 ATOM 318 C ALA 1 45 38.771 -14.307 91.240 1.00 4.87 2MCG 547 ATOM 319 O ALA 1 45 39.868 -14.743 90.825 1.00 5.02 2MCG 548 ATOM 320 CB ALA 1 45 37.884 -12.882 89.427 1.00 4.79 2MCG 549 ATOM 321 N PRO 1 46 37.894 -14.965 91.950 1.00 4.90 2MCG 550 ATOM 322 CA PRO 1 46 38.115 -16.407 92.247 1.00 5.08 2MCG 551 ATOM 323 C PRO 1 46 38.348 -17.045 90.900 1.00 5.15 2MCG 552 ATOM 324 O PRO 1 46 37.534 -16.544 90.067 1.00 5.74 2MCG 553 ATOM 325 CB PRO 1 46 36.810 -16.849 92.877 1.00 4.99 2MCG 554 ATOM 326 CG PRO 1 46 35.811 -15.773 92.604 1.00 4.96 2MCG 555 ATOM 327 CD PRO 1 46 36.617 -14.472 92.450 1.00 4.95 2MCG 556 ATOM 328 N LYS 1 47 39.326 -17.887 90.669 1.00 5.13 2MCG 557 ATOM 329 CA LYS 1 47 39.282 -18.634 89.329 1.00 4.78 2MCG 558 ATOM 330 C LYS 1 47 38.863 -20.038 89.712 1.00 4.76 2MCG 559 ATOM 331 O LYS 1 47 38.617 -20.172 90.940 1.00 4.76 2MCG 560 ATOM 332 CB LYS 1 47 40.544 -18.524 88.617 1.00 4.32 2MCG 561 ATOM 333 CG LYS 1 47 41.646 -19.539 88.888 1.00 4.20 2MCG 562 ATOM 334 CD LYS 1 47 43.018 -18.845 88.609 1.00 3.89 2MCG 563 ATOM 335 CE LYS 1 47 42.823 -18.003 87.354 1.00 4.32 2MCG 564 ATOM 336 NZ LYS 1 47 41.897 -18.767 86.438 1.00 4.25 2MCG 565 ATOM 337 N VAL 1 48 38.731 -20.990 88.869 1.00 4.78 2MCG 566 ATOM 338 CA VAL 1 48 38.290 -22.368 89.206 1.00 4.85 2MCG 567 ATOM 339 C VAL 1 48 39.448 -23.335 89.076 1.00 5.12 2MCG 568 ATOM 340 O VAL 1 48 39.813 -23.498 87.890 1.00 4.81 2MCG 569 ATOM 341 CB VAL 1 48 37.094 -22.761 88.308 1.00 4.74 2MCG 570 ATOM 342 CG1 VAL 1 48 36.660 -24.200 88.449 1.00 4.17 2MCG 571 ATOM 343 CG2 VAL 1 48 35.919 -21.798 88.552 1.00 4.23 2MCG 572 ATOM 344 N ILE 1 49 39.956 -23.886 90.204 1.00 5.51 2MCG 573 ATOM 345 CA ILE 1 49 41.168 -24.727 90.037 1.00 6.21 2MCG 574 ATOM 346 C ILE 1 49 40.864 -26.224 89.907 1.00 6.47 2MCG 575 ATOM 347 O ILE 1 49 41.690 -26.924 89.236 1.00 6.14 2MCG 576 ATOM 348 CB ILE 1 49 42.449 -24.404 90.875 1.00 6.17 2MCG 577 ATOM 349 CG1 ILE 1 49 42.312 -24.607 92.370 1.00 6.07 2MCG 578 ATOM 350 CG2 ILE 1 49 43.053 -22.980 90.494 1.00 6.10 2MCG 579 ATOM 351 CD1 ILE 1 49 43.426 -24.019 93.272 1.00 5.74 2MCG 580 ATOM 352 N ILE 1 50 39.751 -26.645 90.429 1.00 6.81 2MCG 581 ATOM 353 CA ILE 1 50 39.357 -28.062 90.373 1.00 7.37 2MCG 582 ATOM 354 C ILE 1 50 37.827 -28.117 90.290 1.00 7.52 2MCG 583 ATOM 355 O ILE 1 50 37.211 -27.219 90.939 1.00 7.85 2MCG 584 ATOM 356 CB ILE 1 50 39.822 -28.808 91.684 1.00 7.45 2MCG 585 ATOM 357 CG1 ILE 1 50 41.340 -28.953 91.825 1.00 7.88 2MCG 586 ATOM 358 CG2 ILE 1 50 39.075 -30.182 91.849 1.00 7.44 2MCG 587 ATOM 359 CD1 ILE 1 50 42.123 -30.133 91.258 1.00 7.61 2MCG 588 ATOM 360 N TYR 1 51 37.294 -29.108 89.617 1.00 7.46 2MCG 589 ATOM 361 CA TYR 1 51 35.850 -29.296 89.535 1.00 7.56 2MCG 590 ATOM 362 C TYR 1 51 35.381 -30.743 89.518 1.00 7.67 2MCG 591 ATOM 363 O TYR 1 51 36.023 -31.714 89.085 1.00 7.72 2MCG 592 ATOM 364 CB TYR 1 51 35.343 -28.529 88.308 1.00 7.90 2MCG 593 ATOM 365 CG TYR 1 51 35.768 -29.077 86.953 1.00 8.37 2MCG 594 ATOM 366 CD1 TYR 1 51 35.029 -30.073 86.325 1.00 8.34 2MCG 595 ATOM 367 CD2 TYR 1 51 36.876 -28.574 86.274 1.00 8.23 2MCG 596 ATOM 368 CE1 TYR 1 51 35.393 -30.580 85.086 1.00 8.58 2MCG 597 ATOM 369 CE2 TYR 1 51 37.249 -29.043 85.040 1.00 8.37 2MCG 598 ATOM 370 CZ TYR 1 51 36.506 -30.056 84.449 1.00 8.65 2MCG 599 ATOM 371 OH TYR 1 51 36.910 -30.539 83.220 1.00 9.47 2MCG 600 ATOM 372 N GLU 1 52 34.155 -30.914 90.030 1.00 7.84 2MCG 601 ATOM 373 CA GLU 1 52 33.463 -32.214 90.065 1.00 7.76 2MCG 602 ATOM 374 C GLU 1 52 34.339 -33.252 90.777 1.00 8.03 2MCG 603 ATOM 375 O GLU 1 52 34.070 -34.474 90.728 1.00 8.01 2MCG 604 ATOM 376 CB GLU 1 52 33.257 -32.698 88.689 1.00 7.30 2MCG 605 ATOM 377 CG GLU 1 52 32.151 -33.711 88.377 1.00 7.51 2MCG 606 ATOM 378 CD GLU 1 52 32.260 -33.874 86.852 1.00 7.75 2MCG 607 ATOM 379 OE1 GLU 1 52 31.889 -32.947 86.183 1.00 8.01 2MCG 608 ATOM 380 OE2 GLU 1 52 32.871 -34.876 86.483 1.00 8.32 2MCG 609 ATOM 381 N VAL 1 53 35.416 -32.748 91.392 1.00 7.91 2MCG 610 ATOM 382 CA VAL 1 53 36.261 -33.387 92.309 1.00 7.53 2MCG 611 ATOM 383 C VAL 1 53 37.747 -33.433 92.056 1.00 7.51 2MCG 612 ATOM 384 O VAL 1 53 38.414 -32.972 93.011 1.00 7.65 2MCG 613 ATOM 385 CB VAL 1 53 35.912 -34.862 92.653 1.00 7.85 2MCG 614 ATOM 386 CG1 VAL 1 53 34.717 -34.983 93.573 1.00 8.13 2MCG 615 ATOM 387 CG2 VAL 1 53 35.839 -35.638 91.357 1.00 7.83 2MCG 616 ATOM 388 N ASN 1 54 38.175 -34.064 90.985 1.00 7.10 2MCG 617 ATOM 389 CA ASN 1 54 39.635 -34.230 90.764 1.00 6.69 2MCG 618 ATOM 390 C ASN 1 54 39.984 -33.787 89.325 1.00 6.59 2MCG 619 ATOM 391 O ASN 1 54 41.013 -34.216 88.788 1.00 6.57 2MCG 620 ATOM 392 CB ASN 1 54 40.018 -35.718 90.888 1.00 5.84 2MCG 621 ATOM 393 CG ASN 1 54 39.045 -36.512 90.037 1.00 5.08 2MCG 622 ATOM 394 OD1 ASN 1 54 38.341 -35.955 89.180 1.00 5.25 2MCG 623 ATOM 395 ND2 ASN 1 54 38.967 -37.773 90.320 1.00 4.97 2MCG 624 ATOM 396 N LYS 1 55 39.087 -32.975 88.845 1.00 6.45 2MCG 625 ATOM 397 CA LYS 1 55 39.084 -32.666 87.377 1.00 6.47 2MCG 626 ATOM 398 C LYS 1 55 39.640 -31.259 87.306 1.00 6.25 2MCG 627 ATOM 399 O LYS 1 55 39.013 -30.329 87.771 1.00 6.42 2MCG 628 ATOM 400 CB LYS 1 55 37.725 -32.828 86.867 1.00 6.96 2MCG 629 ATOM 401 CG LYS 1 55 36.850 -33.326 85.854 1.00 7.09 2MCG 630 ATOM 402 CD LYS 1 55 36.191 -34.690 85.951 1.00 7.36 2MCG 631 ATOM 403 CE LYS 1 55 37.157 -35.812 85.525 1.00 7.26 2MCG 632 ATOM 404 NZ LYS 1 55 38.426 -35.663 86.276 1.00 6.50 2MCG 633 ATOM 405 N ARG 1 56 40.820 -31.210 86.784 1.00 6.57 2MCG 634 ATOM 406 CA ARG 1 56 41.502 -29.902 86.494 1.00 6.88 2MCG 635 ATOM 407 C ARG 1 56 40.902 -29.444 85.155 1.00 7.17 2MCG 636 ATOM 408 O ARG 1 56 40.542 -30.286 84.287 1.00 7.22 2MCG 637 ATOM 409 CB ARG 1 56 42.967 -29.957 86.596 1.00 6.19 2MCG 638 ATOM 410 CG ARG 1 56 43.853 -30.778 85.774 1.00 5.98 2MCG 639 ATOM 411 CD ARG 1 56 45.309 -30.358 86.025 1.00 6.11 2MCG 640 ATOM 412 NE ARG 1 56 45.662 -30.881 87.340 1.00 6.07 2MCG 641 ATOM 413 CZ ARG 1 56 45.981 -32.165 87.472 1.00 6.25 2MCG 642 ATOM 414 NH1 ARG 1 56 45.968 -32.994 86.414 1.00 6.51 2MCG 643 ATOM 415 NH2 ARG 1 56 46.344 -32.607 88.656 1.00 6.52 2MCG 644 ATOM 416 N PRO 1 57 40.765 -28.133 85.059 1.00 7.38 2MCG 645 ATOM 417 CA PRO 1 57 40.070 -27.533 83.893 1.00 7.52 2MCG 646 ATOM 418 C PRO 1 57 40.986 -26.934 82.867 1.00 7.54 2MCG 647 ATOM 419 O PRO 1 57 40.466 -26.273 81.917 1.00 7.71 2MCG 648 ATOM 420 CB PRO 1 57 39.103 -26.576 84.555 1.00 7.55 2MCG 649 ATOM 421 CG PRO 1 57 39.923 -26.032 85.718 1.00 7.51 2MCG 650 ATOM 422 CD PRO 1 57 40.786 -27.184 86.196 1.00 7.40 2MCG 651 ATOM 423 N SER 1 58 42.279 -27.095 83.012 1.00 7.47 2MCG 652 ATOM 424 CA SER 1 58 43.272 -26.821 82.010 1.00 7.72 2MCG 653 ATOM 425 C SER 1 58 43.981 -25.556 81.776 1.00 7.64 2MCG 654 ATOM 426 O SER 1 58 44.972 -25.906 80.939 1.00 7.94 2MCG 655 ATOM 427 CB SER 1 58 42.788 -27.271 80.562 1.00 8.17 2MCG 656 ATOM 428 OG SER 1 58 43.388 -28.554 80.337 1.00 8.77 2MCG 657 ATOM 429 N GLY 1 59 43.673 -24.323 81.965 1.00 7.45 2MCG 658 ATOM 430 CA GLY 1 59 44.870 -23.354 81.993 1.00 7.48 2MCG 659 ATOM 431 C GLY 1 59 45.780 -23.789 83.175 1.00 7.59 2MCG 660 ATOM 432 O GLY 1 59 46.970 -23.415 83.276 1.00 7.71 2MCG 661 ATOM 433 N VAL 1 60 45.250 -24.640 84.045 1.00 7.34 2MCG 662 ATOM 434 CA VAL 1 60 45.743 -25.049 85.349 1.00 6.93 2MCG 663 ATOM 435 C VAL 1 60 46.798 -26.127 85.414 1.00 7.06 2MCG 664 ATOM 436 O VAL 1 60 46.602 -27.332 85.101 1.00 6.99 2MCG 665 ATOM 437 CB VAL 1 60 44.412 -25.416 86.159 1.00 6.33 2MCG 666 ATOM 438 CG1 VAL 1 60 44.230 -26.823 86.605 1.00 5.34 2MCG 667 ATOM 439 CG2 VAL 1 60 44.076 -24.501 87.315 1.00 5.90 2MCG 668 ATOM 440 N PRO 1 61 47.983 -25.733 85.895 1.00 7.15 2MCG 669 ATOM 441 CA PRO 1 61 49.161 -26.650 86.021 1.00 7.12 2MCG 670 ATOM 442 C PRO 1 61 48.833 -27.915 86.741 1.00 7.17 2MCG 671 ATOM 443 O PRO 1 61 47.794 -27.834 87.453 1.00 7.69 2MCG 672 ATOM 444 CB PRO 1 61 50.178 -25.769 86.743 1.00 7.05 2MCG 673 ATOM 445 CG PRO 1 61 49.304 -24.820 87.568 1.00 7.02 2MCG 674 ATOM 446 CD PRO 1 61 48.196 -24.442 86.629 1.00 6.97 2MCG 675 ATOM 447 N ASP 1 62 49.573 -28.987 86.784 1.00 7.15 2MCG 676 ATOM 448 CA ASP 1 62 49.194 -30.228 87.440 1.00 7.05 2MCG 677 ATOM 449 C ASP 1 62 49.559 -30.495 88.883 1.00 7.08 2MCG 678 ATOM 450 O ASP 1 62 49.373 -31.737 89.284 1.00 7.09 2MCG 679 ATOM 451 CB ASP 1 62 49.557 -31.402 86.510 1.00 7.99 2MCG 680 ATOM 452 CG ASP 1 62 50.902 -31.284 85.836 1.00 8.81 2MCG 681 ATOM 453 OD1 ASP 1 62 51.119 -30.495 84.856 1.00 9.35 2MCG 682 ATOM 454 OD2 ASP 1 62 51.788 -32.075 86.291 1.00 8.93 2MCG 683 ATOM 455 N ARG 1 63 49.927 -29.507 89.691 1.00 6.56 2MCG 684 ATOM 456 CA ARG 1 63 50.310 -29.785 91.085 1.00 6.20 2MCG 685 ATOM 457 C ARG 1 63 49.001 -29.820 91.894 1.00 5.96 2MCG 686 ATOM 458 O ARG 1 63 48.934 -30.540 92.892 1.00 5.95 2MCG 687 ATOM 459 CB ARG 1 63 51.218 -28.849 91.831 1.00 6.40 2MCG 688 ATOM 460 CG ARG 1 63 52.201 -28.009 91.017 1.00 6.57 2MCG 689 ATOM 461 CD ARG 1 63 52.446 -26.683 91.691 1.00 6.33 2MCG 690 ATOM 462 NE ARG 1 63 52.329 -25.665 90.773 1.00 6.58 2MCG 691 ATOM 463 CZ ARG 1 63 52.235 -24.470 90.381 1.00 7.09 2MCG 692 ATOM 464 NH1 ARG 1 63 52.224 -23.383 91.145 1.00 6.22 2MCG 693 ATOM 465 NH2 ARG 1 63 52.118 -24.164 89.044 1.00 7.52 2MCG 694 ATOM 466 N PHE 1 64 48.105 -29.006 91.392 1.00 5.80 2MCG 695 ATOM 467 CA PHE 1 64 46.742 -28.969 92.007 1.00 5.58 2MCG 696 ATOM 468 C PHE 1 64 46.258 -30.401 91.913 1.00 5.69 2MCG 697 ATOM 469 O PHE 1 64 46.577 -31.074 90.903 1.00 5.59 2MCG 698 ATOM 470 CB PHE 1 64 45.953 -27.855 91.327 1.00 6.07 2MCG 699 ATOM 471 CG PHE 1 64 46.480 -26.483 91.693 1.00 6.17 2MCG 700 ATOM 472 CD1 PHE 1 64 46.022 -25.866 92.868 1.00 6.41 2MCG 701 ATOM 473 CD2 PHE 1 64 47.467 -25.866 90.957 1.00 5.93 2MCG 702 ATOM 474 CE1 PHE 1 64 46.543 -24.627 93.272 1.00 6.31 2MCG 703 ATOM 475 CE2 PHE 1 64 48.028 -24.657 91.362 1.00 5.49 2MCG 704 ATOM 476 CZ PHE 1 64 47.549 -24.032 92.496 1.00 5.78 2MCG 705 ATOM 477 N SER 1 65 45.670 -30.924 93.011 1.00 5.59 2MCG 706 ATOM 478 CA SER 1 65 44.950 -32.231 92.894 1.00 5.29 2MCG 707 ATOM 479 C SER 1 65 43.831 -32.207 93.913 1.00 5.39 2MCG 708 ATOM 480 O SER 1 65 44.095 -31.623 94.943 1.00 5.12 2MCG 709 ATOM 481 CB SER 1 65 45.871 -33.381 93.136 1.00 5.14 2MCG 710 ATOM 482 OG SER 1 65 47.204 -32.839 93.244 1.00 5.99 2MCG 711 ATOM 483 N GLY 1 66 42.701 -32.826 93.640 1.00 5.72 2MCG 712 ATOM 484 CA GLY 1 66 41.545 -32.903 94.521 1.00 5.98 2MCG 713 ATOM 485 C GLY 1 66 41.179 -34.324 94.906 1.00 6.21 2MCG 714 ATOM 486 O GLY 1 66 41.727 -35.289 94.372 1.00 6.22 2MCG 715 ATOM 487 N SER 1 67 40.325 -34.461 95.895 1.00 6.81 2MCG 716 ATOM 488 CA SER 1 67 39.844 -35.803 96.382 1.00 7.47 2MCG 717 ATOM 489 C SER 1 67 38.755 -35.693 97.449 1.00 7.95 2MCG 718 ATOM 490 O SER 1 67 38.364 -34.552 97.778 1.00 7.88 2MCG 719 ATOM 491 CB SER 1 67 40.984 -36.675 96.793 1.00 7.07 2MCG 720 ATOM 492 OG SER 1 67 42.260 -36.060 96.772 1.00 7.41 2MCG 721 ATOM 493 N LYS 1 68 38.176 -36.812 97.845 1.00 8.58 2MCG 722 ATOM 494 CA LYS 1 68 37.272 -36.804 99.036 1.00 9.61 2MCG 723 ATOM 495 C LYS 1 68 37.472 -38.143 99.730 1.00 10.17 2MCG 724 ATOM 496 O LYS 1 68 37.462 -39.147 98.988 1.00 10.38 2MCG 725 ATOM 497 CB LYS 1 68 35.855 -36.442 98.746 1.00 9.67 2MCG 726 ATOM 498 CG LYS 1 68 34.960 -37.510 98.244 1.00 10.40 2MCG 727 ATOM 499 CD LYS 1 68 35.403 -38.184 97.001 1.00 11.71 2MCG 728 ATOM 500 CE LYS 1 68 36.693 -38.884 96.798 1.00 11.95 2MCG 729 ATOM 501 NZ LYS 1 68 36.804 -39.484 95.378 1.00 12.99 2MCG 730 ATOM 502 N SER 1 69 37.744 -38.130 101.074 1.00 10.74 2MCG 731 ATOM 503 CA SER 1 69 37.861 -39.468 101.711 1.00 11.46 2MCG 732 ATOM 504 C SER 1 69 36.466 -39.754 102.370 1.00 11.80 2MCG 733 ATOM 505 O SER 1 69 36.358 -40.892 102.853 1.00 12.08 2MCG 734 ATOM 506 CB SER 1 69 38.943 -39.874 102.639 1.00 11.78 2MCG 735 ATOM 507 OG SER 1 69 39.143 -41.322 102.516 1.00 11.80 2MCG 736 ATOM 508 N GLY 1 70 35.563 -38.781 102.251 1.00 11.87 2MCG 737 ATOM 509 CA GLY 1 70 34.165 -39.170 102.466 1.00 12.15 2MCG 738 ATOM 510 C GLY 1 70 33.179 -38.037 102.565 1.00 12.54 2MCG 739 ATOM 511 O GLY 1 70 32.252 -37.732 101.760 1.00 12.69 2MCG 740 ATOM 512 N ASN 1 71 33.340 -37.402 103.723 1.00 12.57 2MCG 741 ATOM 513 CA ASN 1 71 32.493 -36.276 104.191 1.00 12.20 2MCG 742 ATOM 514 C ASN 1 71 33.412 -35.059 104.080 1.00 11.58 2MCG 743 ATOM 515 O ASN 1 71 33.052 -33.913 104.361 1.00 11.78 2MCG 744 ATOM 516 CB ASN 1 71 32.060 -36.787 105.589 1.00 13.36 2MCG 745 ATOM 517 CG ASN 1 71 30.818 -36.056 106.078 1.00 13.94 2MCG 746 ATOM 518 OD1 ASN 1 71 31.015 -35.021 106.779 1.00 14.46 2MCG 747 ATOM 519 ND2 ASN 1 71 29.662 -36.575 105.677 1.00 14.01 2MCG 748 ATOM 520 N THR 1 72 34.635 -35.362 103.608 1.00 10.69 2MCG 749 ATOM 521 CA THR 1 72 35.679 -34.372 103.478 1.00 9.70 2MCG 750 ATOM 522 C THR 1 72 36.539 -34.481 102.221 1.00 9.34 2MCG 751 ATOM 523 O THR 1 72 37.217 -35.470 101.957 1.00 9.42 2MCG 752 ATOM 524 CB THR 1 72 36.635 -34.358 104.770 1.00 8.74 2MCG 753 ATOM 525 OG1 THR 1 72 37.826 -34.890 104.173 1.00 8.39 2MCG 754 ATOM 526 CG2 THR 1 72 36.087 -35.151 105.900 1.00 8.03 2MCG 755 ATOM 527 N ALA 1 73 36.548 -33.349 101.522 1.00 8.72 2MCG 756 ATOM 528 CA ALA 1 73 37.225 -33.163 100.245 1.00 8.42 2MCG 757 ATOM 529 C ALA 1 73 38.607 -32.575 100.486 1.00 8.01 2MCG 758 ATOM 530 O ALA 1 73 38.680 -31.807 101.449 1.00 8.04 2MCG 759 ATOM 531 CB ALA 1 73 36.390 -32.251 99.336 1.00 8.49 2MCG 760 ATOM 532 N SER 1 74 39.586 -32.922 99.670 1.00 7.52 2MCG 761 ATOM 533 CA SER 1 74 40.947 -32.478 99.847 1.00 6.92 2MCG 762 ATOM 534 C SER 1 74 41.582 -31.853 98.631 1.00 6.70 2MCG 763 ATOM 535 O SER 1 74 41.551 -32.466 97.540 1.00 6.65 2MCG 764 ATOM 536 CB SER 1 74 41.873 -33.647 100.234 1.00 7.09 2MCG 765 ATOM 537 OG SER 1 74 41.787 -33.818 101.669 1.00 7.66 2MCG 766 ATOM 538 N LEU 1 75 42.164 -30.693 98.862 1.00 6.24 2MCG 767 ATOM 539 CA LEU 1 75 42.915 -30.024 97.748 1.00 5.96 2MCG 768 ATOM 540 C LEU 1 75 44.393 -30.054 98.105 1.00 5.79 2MCG 769 ATOM 541 O LEU 1 75 44.656 -29.522 99.213 1.00 5.74 2MCG 770 ATOM 542 CB LEU 1 75 42.259 -28.666 97.529 1.00 5.95 2MCG 771 ATOM 543 CG LEU 1 75 42.966 -27.599 96.731 1.00 6.15 2MCG 772 ATOM 544 CD1 LEU 1 75 44.510 -27.690 96.887 1.00 6.24 2MCG 773 ATOM 545 CD2 LEU 1 75 42.633 -27.726 95.251 1.00 6.29 2MCG 774 ATOM 546 N THR 1 76 45.263 -30.653 97.287 1.00 5.51 2MCG 775 ATOM 547 CA THR 1 76 46.684 -30.542 97.581 1.00 5.59 2MCG 776 ATOM 548 C THR 1 76 47.603 -30.010 96.488 1.00 5.71 2MCG 777 ATOM 549 O THR 1 76 47.570 -30.323 95.268 1.00 5.79 2MCG 778 ATOM 550 CB THR 1 76 47.305 -31.822 98.270 1.00 5.49 2MCG 779 ATOM 551 OG1 THR 1 76 47.889 -32.657 97.317 1.00 4.99 2MCG 780 ATOM 552 CG2 THR 1 76 46.247 -32.546 99.122 1.00 5.82 2MCG 781 ATOM 553 N VAL 1 77 48.508 -29.155 97.027 1.00 5.76 2MCG 782 ATOM 554 CA VAL 1 77 49.506 -28.454 96.198 1.00 5.84 2MCG 783 ATOM 555 C VAL 1 77 50.889 -29.135 96.411 1.00 5.90 2MCG 784 ATOM 556 O VAL 1 77 51.308 -29.484 97.503 1.00 5.58 2MCG 785 ATOM 557 CB VAL 1 77 49.626 -26.945 96.367 1.00 5.95 2MCG 786 ATOM 558 CG1 VAL 1 77 50.850 -26.409 95.631 1.00 5.95 2MCG 787 ATOM 559 CG2 VAL 1 77 48.413 -26.164 95.843 1.00 6.76 2MCG 788 ATOM 560 N SER 1 78 51.510 -29.254 95.231 1.00 5.80 2MCG 789 ATOM 561 CA SER 1 78 52.818 -29.959 95.136 1.00 5.90 2MCG 790 ATOM 562 C SER 1 78 53.780 -28.882 94.647 1.00 5.73 2MCG 791 ATOM 563 O SER 1 78 53.316 -27.971 93.924 1.00 6.00 2MCG 792 ATOM 564 CB SER 1 78 52.699 -31.123 94.222 1.00 6.28 2MCG 793 ATOM 565 OG SER 1 78 51.322 -31.551 94.090 1.00 7.04 2MCG 794 ATOM 566 N GLY 1 79 54.990 -28.954 95.084 1.00 5.54 2MCG 795 ATOM 567 CA GLY 1 79 56.022 -27.970 94.736 1.00 5.29 2MCG 796 ATOM 568 C GLY 1 79 55.468 -26.554 94.852 1.00 5.09 2MCG 797 ATOM 569 O GLY 1 79 55.255 -25.892 93.824 1.00 4.91 2MCG 798 ATOM 570 N LEU 1 80 55.288 -26.164 96.134 1.00 4.89 2MCG 799 ATOM 571 CA LEU 1 80 54.754 -24.792 96.384 1.00 4.43 2MCG 800 ATOM 572 C LEU 1 80 55.563 -23.833 95.476 1.00 4.29 2MCG 801 ATOM 573 O LEU 1 80 56.731 -23.894 95.231 1.00 4.08 2MCG 802 ATOM 574 CB LEU 1 80 54.583 -24.352 97.789 1.00 4.02 2MCG 803 ATOM 575 CG LEU 1 80 53.245 -24.065 98.441 1.00 3.76 2MCG 804 ATOM 576 CD1 LEU 1 80 52.864 -24.949 99.642 1.00 3.48 2MCG 805 ATOM 577 CD2 LEU 1 80 53.385 -22.619 98.929 1.00 3.59 2MCG 806 ATOM 578 N GLN 1 81 54.768 -22.974 94.887 1.00 4.40 2MCG 807 ATOM 579 CA GLN 1 81 55.058 -21.910 93.980 1.00 4.20 2MCG 808 ATOM 580 C GLN 1 81 54.703 -20.605 94.750 1.00 4.21 2MCG 809 ATOM 581 O GLN 1 81 53.803 -20.566 95.620 1.00 3.86 2MCG 810 ATOM 582 CB GLN 1 81 54.267 -21.915 92.666 1.00 4.48 2MCG 811 ATOM 583 CG GLN 1 81 54.992 -22.646 91.556 1.00 5.00 2MCG 812 ATOM 584 CD GLN 1 81 56.480 -22.298 91.574 1.00 5.58 2MCG 813 ATOM 585 OE1 GLN 1 81 56.865 -21.108 91.639 1.00 5.94 2MCG 814 ATOM 586 NE2 GLN 1 81 57.292 -23.351 91.556 1.00 4.90 2MCG 815 ATOM 587 N ALA 1 82 55.469 -19.621 94.331 1.00 4.14 2MCG 816 ATOM 588 CA ALA 1 82 55.330 -18.294 94.989 1.00 4.32 2MCG 817 ATOM 589 C ALA 1 82 53.961 -17.777 94.673 1.00 4.45 2MCG 818 ATOM 590 O ALA 1 82 53.349 -17.279 95.642 1.00 4.77 2MCG 819 ATOM 591 CB ALA 1 82 56.582 -17.514 94.718 1.00 3.88 2MCG 820 ATOM 592 N GLU 1 83 53.416 -17.933 93.487 1.00 4.87 2MCG 821 ATOM 593 CA GLU 1 83 52.102 -17.359 93.143 1.00 5.09 2MCG 822 ATOM 594 C GLU 1 83 50.965 -18.261 93.578 1.00 5.14 2MCG 823 ATOM 595 O GLU 1 83 49.754 -17.990 93.268 1.00 5.52 2MCG 824 ATOM 596 CB GLU 1 83 51.966 -16.951 91.717 1.00 6.20 2MCG 825 ATOM 597 CG GLU 1 83 52.479 -17.879 90.589 1.00 7.87 2MCG 826 ATOM 598 CD GLU 1 83 53.310 -17.118 89.574 1.00 8.29 2MCG 827 ATOM 599 OE1 GLU 1 83 52.949 -16.000 89.243 1.00 8.82 2MCG 828 ATOM 600 OE2 GLU 1 83 54.339 -17.722 89.184 1.00 8.79 2MCG 829 ATOM 601 N ASP 1 84 51.337 -19.291 94.326 1.00 4.82 2MCG 830 ATOM 602 CA ASP 1 84 50.372 -20.257 94.887 1.00 4.43 2MCG 831 ATOM 603 C ASP 1 84 49.813 -19.668 96.188 1.00 4.20 2MCG 832 ATOM 604 O ASP 1 84 48.902 -20.266 96.726 1.00 4.01 2MCG 833 ATOM 605 CB ASP 1 84 50.944 -21.655 95.095 1.00 4.13 2MCG 834 ATOM 606 CG ASP 1 84 51.217 -22.376 93.744 1.00 3.81 2MCG 835 ATOM 607 OD1 ASP 1 84 50.539 -22.070 92.764 1.00 4.11 2MCG 836 ATOM 608 OD2 ASP 1 84 52.094 -23.233 93.783 1.00 3.93 2MCG 837 ATOM 609 N GLU 1 85 50.447 -18.583 96.627 1.00 4.13 2MCG 838 ATOM 610 CA GLU 1 85 49.887 -17.803 97.731 1.00 4.39 2MCG 839 ATOM 611 C GLU 1 85 48.493 -17.291 97.293 1.00 4.28 2MCG 840 ATOM 612 O GLU 1 85 48.320 -16.787 96.159 1.00 4.40 2MCG 841 ATOM 613 CB GLU 1 85 50.644 -16.575 98.235 1.00 4.92 2MCG 842 ATOM 614 CG GLU 1 85 51.778 -16.700 99.228 1.00 4.71 2MCG 843 ATOM 615 CD GLU 1 85 52.136 -15.656 100.221 1.00 4.55 2MCG 844 ATOM 616 OE1 GLU 1 85 51.350 -14.909 100.788 1.00 4.79 2MCG 845 ATOM 617 OE2 GLU 1 85 53.336 -15.663 100.557 1.00 4.32 2MCG 846 ATOM 618 N ALA 1 86 47.552 -17.474 98.226 1.00 4.39 2MCG 847 ATOM 619 CA ALA 1 86 46.188 -16.983 97.997 1.00 4.17 2MCG 848 ATOM 620 C ALA 1 86 45.179 -17.606 98.938 1.00 4.24 2MCG 849 ATOM 621 O ALA 1 86 45.539 -18.439 99.743 1.00 4.37 2MCG 850 ATOM 622 CB ALA 1 86 45.735 -17.289 96.577 1.00 4.46 2MCG 851 ATOM 623 N ASP 1 87 43.949 -17.241 98.711 1.00 4.32 2MCG 852 ATOM 624 CA ASP 1 87 42.791 -17.768 99.488 1.00 4.69 2MCG 853 ATOM 625 C ASP 1 87 42.217 -18.890 98.653 1.00 4.88 2MCG 854 ATOM 626 O ASP 1 87 42.446 -18.731 97.438 1.00 4.92 2MCG 855 ATOM 627 CB ASP 1 87 41.866 -16.610 99.700 1.00 5.29 2MCG 856 ATOM 628 CG ASP 1 87 42.061 -15.949 101.061 1.00 5.74 2MCG 857 ATOM 629 OD1 ASP 1 87 41.689 -14.789 101.079 1.00 5.88 2MCG 858 ATOM 630 OD2 ASP 1 87 42.521 -16.665 102.000 1.00 5.92 2MCG 859 ATOM 631 N TYR 1 88 41.617 -19.900 99.200 1.00 5.05 2MCG 860 ATOM 632 CA TYR 1 88 41.148 -21.060 98.453 1.00 5.06 2MCG 861 ATOM 633 C TYR 1 88 39.825 -21.535 99.096 1.00 5.46 2MCG 862 ATOM 634 O TYR 1 88 39.675 -21.709 100.312 1.00 5.20 2MCG 863 ATOM 635 CB TYR 1 88 42.107 -22.225 98.362 1.00 4.89 2MCG 864 ATOM 636 CG TYR 1 88 43.397 -22.050 97.594 1.00 4.98 2MCG 865 ATOM 637 CD1 TYR 1 88 43.696 -22.794 96.411 1.00 4.64 2MCG 866 ATOM 638 CD2 TYR 1 88 44.306 -21.108 98.014 1.00 4.26 2MCG 867 ATOM 639 CE1 TYR 1 88 44.880 -22.568 95.735 1.00 4.78 2MCG 868 ATOM 640 CE2 TYR 1 88 45.498 -20.870 97.337 1.00 4.50 2MCG 869 ATOM 641 CZ TYR 1 88 45.791 -21.613 96.214 1.00 4.60 2MCG 870 ATOM 642 OH TYR 1 88 46.994 -21.344 95.636 1.00 5.04 2MCG 871 ATOM 643 N TYR 1 89 38.890 -21.738 98.176 1.00 5.63 2MCG 872 ATOM 644 CA TYR 1 89 37.508 -22.053 98.479 1.00 6.11 2MCG 873 ATOM 645 C TYR 1 89 36.934 -23.326 97.908 1.00 6.35 2MCG 874 ATOM 646 O TYR 1 89 37.106 -23.489 96.679 1.00 6.28 2MCG 875 ATOM 647 CB TYR 1 89 36.612 -20.897 97.815 1.00 5.58 2MCG 876 ATOM 648 CG TYR 1 89 36.884 -19.640 98.614 1.00 4.88 2MCG 877 ATOM 649 CD1 TYR 1 89 36.297 -19.440 99.865 1.00 4.54 2MCG 878 ATOM 650 CD2 TYR 1 89 37.747 -18.698 98.105 1.00 4.73 2MCG 879 ATOM 651 CE1 TYR 1 89 36.594 -18.298 100.594 1.00 4.98 2MCG 880 ATOM 652 CE2 TYR 1 89 38.041 -17.536 98.845 1.00 5.08 2MCG 881 ATOM 653 CZ TYR 1 89 37.479 -17.350 100.079 1.00 4.90 2MCG 882 ATOM 654 OH TYR 1 89 37.797 -16.200 100.741 1.00 6.01 2MCG 883 ATOM 655 N CYS 1 90 36.254 -24.087 98.797 1.00 6.76 2MCG 884 ATOM 656 CA CYS 1 90 35.564 -25.292 98.246 1.00 7.34 2MCG 885 ATOM 657 C CYS 1 90 34.093 -24.878 98.027 1.00 8.01 2MCG 886 ATOM 658 O CYS 1 90 33.552 -24.124 98.793 1.00 7.89 2MCG 887 ATOM 659 CB CYS 1 90 35.654 -26.560 99.023 1.00 6.63 2MCG 888 ATOM 660 SG CYS 1 90 35.962 -26.446 100.758 1.00 5.24 2MCG 889 ATOM 661 N SER 1 91 33.585 -25.407 96.938 1.00 8.88 2MCG 890 ATOM 662 CA SER 1 91 32.176 -25.158 96.549 1.00 9.95 2MCG 891 ATOM 663 C SER 1 91 31.565 -26.563 96.614 1.00 10.83 2MCG 892 ATOM 664 O SER 1 91 32.256 -27.540 96.250 1.00 11.01 2MCG 893 ATOM 665 CB SER 1 91 32.040 -24.531 95.196 1.00 9.61 2MCG 894 ATOM 666 OG SER 1 91 30.948 -23.665 95.053 1.00 9.11 2MCG 895 ATOM 667 N SER 1 92 30.384 -26.639 97.084 1.00 11.92 2MCG 896 ATOM 668 CA SER 1 92 29.559 -27.816 97.159 1.00 13.45 2MCG 897 ATOM 669 C SER 1 92 28.237 -27.396 96.486 1.00 14.52 2MCG 898 ATOM 670 O SER 1 92 28.187 -26.226 96.073 1.00 14.69 2MCG 899 ATOM 671 CB SER 1 92 29.473 -28.639 98.356 1.00 13.25 2MCG 900 ATOM 672 OG SER 1 92 28.989 -29.934 97.904 1.00 13.63 2MCG 901 ATOM 673 N TYR 1 93 27.325 -28.306 96.361 1.00 15.79 2MCG 902 ATOM 674 CA TYR 1 93 26.153 -28.071 95.469 1.00 17.18 2MCG 903 ATOM 675 C TYR 1 93 24.827 -28.363 96.086 1.00 18.08 2MCG 904 ATOM 676 O TYR 1 93 24.549 -29.527 96.506 1.00 18.47 2MCG 905 ATOM 677 CB TYR 1 93 26.538 -28.988 94.266 1.00 17.39 2MCG 906 ATOM 678 CG TYR 1 93 25.329 -29.241 93.387 1.00 18.16 2MCG 907 ATOM 679 CD1 TYR 1 93 24.420 -30.289 93.617 1.00 18.06 2MCG 908 ATOM 680 CD2 TYR 1 93 25.111 -28.389 92.303 1.00 18.11 2MCG 909 ATOM 681 CE1 TYR 1 93 23.328 -30.462 92.770 1.00 18.48 2MCG 910 ATOM 682 CE2 TYR 1 93 24.016 -28.573 91.457 1.00 18.12 2MCG 911 ATOM 683 CZ TYR 1 93 23.137 -29.594 91.690 1.00 18.15 2MCG 912 ATOM 684 OH TYR 1 93 22.088 -29.700 90.840 1.00 18.84 2MCG 913 ATOM 685 N GLU 1 94 23.922 -27.373 96.140 1.00 18.98 2MCG 914 ATOM 686 CA GLU 1 94 22.625 -27.566 96.841 1.00 20.07 2MCG 915 ATOM 687 C GLU 1 94 21.446 -27.742 95.904 1.00 20.41 2MCG 916 ATOM 688 O GLU 1 94 21.523 -28.067 94.699 1.00 20.57 2MCG 917 ATOM 689 CB GLU 1 94 22.310 -26.672 97.975 1.00 20.46 2MCG 918 ATOM 690 CG GLU 1 94 21.063 -26.751 98.863 1.00 21.17 2MCG 919 ATOM 691 CD GLU 1 94 21.369 -26.231 100.269 1.00 21.74 2MCG 920 ATOM 692 OE1 GLU 1 94 22.521 -26.365 100.709 1.00 21.94 2MCG 921 ATOM 693 OE2 GLU 1 94 20.460 -25.610 100.851 1.00 21.67 2MCG 922 ATOM 694 N GLY 1 95 20.299 -27.625 96.579 1.00 20.88 2MCG 923 ATOM 695 CA GLY 1 95 18.966 -27.820 95.969 1.00 21.26 2MCG 924 ATOM 696 C GLY 1 95 18.854 -27.122 94.618 1.00 21.31 2MCG 925 ATOM 697 O GLY 1 95 17.831 -26.427 94.378 1.00 21.45 2MCG 926 ATOM 698 N SER 1 96 19.895 -27.312 93.801 1.00 21.24 2MCG 927 ATOM 699 CA SER 1 96 19.906 -26.670 92.472 1.00 20.98 2MCG 928 ATOM 700 C SER 1 96 19.814 -25.164 92.619 1.00 20.78 2MCG 929 ATOM 701 O SER 1 96 20.276 -24.384 91.784 1.00 20.88 2MCG 930 ATOM 702 CB SER 1 96 18.768 -27.293 91.667 1.00 20.98 2MCG 931 ATOM 703 OG SER 1 96 17.526 -27.424 92.325 1.00 20.63 2MCG 932 ATOM 704 N ASP 1 97 19.209 -24.731 93.684 1.00 20.64 2MCG 933 ATOM 705 CA ASP 1 97 18.907 -23.340 94.069 1.00 20.26 2MCG 934 ATOM 706 C ASP 1 97 19.719 -23.205 95.389 1.00 19.77 2MCG 935 ATOM 707 O ASP 1 97 19.091 -23.422 96.439 1.00 19.71 2MCG 936 ATOM 708 CB ASP 1 97 17.431 -23.125 94.300 1.00 21.39 2MCG 937 ATOM 709 CG ASP 1 97 16.311 -23.984 93.850 1.00 22.12 2MCG 938 ATOM 710 OD1 ASP 1 97 15.865 -24.128 92.675 1.00 22.54 2MCG 939 ATOM 711 OD2 ASP 1 97 15.653 -24.684 94.727 1.00 22.88 2MCG 940 ATOM 712 N ASN 1 98 21.018 -22.959 95.231 1.00 19.08 2MCG 941 ATOM 713 CA ASN 1 98 21.905 -23.024 96.404 1.00 18.12 2MCG 942 ATOM 714 C ASN 1 98 23.310 -23.528 96.194 1.00 17.41 2MCG 943 ATOM 715 O ASN 1 98 23.454 -24.744 96.560 1.00 17.31 2MCG 944 ATOM 716 CB ASN 1 98 21.164 -24.098 97.326 1.00 18.61 2MCG 945 ATOM 717 CG ASN 1 98 21.513 -23.993 98.772 1.00 18.78 2MCG 946 ATOM 718 OD1 ASN 1 98 20.621 -23.640 99.574 1.00 19.34 2MCG 947 ATOM 719 ND2 ASN 1 98 22.739 -24.350 99.222 1.00 18.95 2MCG 948 ATOM 720 N PHE 1 99 24.270 -22.779 95.707 1.00 16.48 2MCG 949 ATOM 721 CA PHE 1 99 25.653 -23.354 95.601 1.00 15.44 2MCG 950 ATOM 722 C PHE 1 99 26.385 -23.033 96.900 1.00 14.74 2MCG 951 ATOM 723 O PHE 1 99 26.363 -21.857 97.328 1.00 15.10 2MCG 952 ATOM 724 CB PHE 1 99 26.380 -22.971 94.339 1.00 15.67 2MCG 953 ATOM 725 CG PHE 1 99 27.415 -24.010 93.943 1.00 15.65 2MCG 954 ATOM 726 CD1 PHE 1 99 26.992 -25.337 93.766 1.00 15.59 2MCG 955 ATOM 727 CD2 PHE 1 99 28.731 -23.667 93.721 1.00 15.53 2MCG 956 ATOM 728 CE1 PHE 1 99 27.883 -26.314 93.376 1.00 15.56 2MCG 957 ATOM 729 CE2 PHE 1 99 29.644 -24.655 93.327 1.00 15.88 2MCG 958 ATOM 730 CZ PHE 1 99 29.216 -25.986 93.151 1.00 15.55 2MCG 959 ATOM 731 N VAL 1 100 27.076 -24.005 97.480 1.00 13.87 2MCG 960 ATOM 732 CA VAL 1 100 27.571 -23.861 98.852 1.00 12.41 2MCG 961 ATOM 733 C VAL 1 100 29.050 -23.677 98.906 1.00 12.03 2MCG 962 ATOM 734 O VAL 1 100 29.717 -24.665 98.665 1.00 11.88 2MCG 963 ATOM 735 CB VAL 1 100 27.119 -25.067 99.724 1.00 12.15 2MCG 964 ATOM 736 CG1 VAL 1 100 26.010 -24.713 100.700 1.00 11.49 2MCG 965 ATOM 737 CG2 VAL 1 100 26.718 -26.289 98.914 1.00 11.69 2MCG 966 ATOM 738 N PHE 1 101 29.499 -22.514 99.388 1.00 11.40 2MCG 967 ATOM 739 CA PHE 1 101 30.948 -22.213 99.473 1.00 10.37 2MCG 968 ATOM 740 C PHE 1 101 31.517 -22.345 100.884 1.00 9.91 2MCG 969 ATOM 741 O PHE 1 101 31.028 -21.568 101.711 1.00 10.11 2MCG 970 ATOM 742 CB PHE 1 101 31.197 -20.765 99.059 1.00 9.72 2MCG 971 ATOM 743 CG PHE 1 101 31.472 -20.480 97.609 1.00 9.20 2MCG 972 ATOM 744 CD1 PHE 1 101 30.442 -19.967 96.793 1.00 8.85 2MCG 973 ATOM 745 CD2 PHE 1 101 32.753 -20.637 97.079 1.00 8.51 2MCG 974 ATOM 746 CE1 PHE 1 101 30.671 -19.637 95.480 1.00 8.65 2MCG 975 ATOM 747 CE2 PHE 1 101 33.022 -20.279 95.783 1.00 8.84 2MCG 976 ATOM 748 CZ PHE 1 101 31.963 -19.769 94.960 1.00 8.76 2MCG 977 ATOM 749 N GLY 1 102 32.496 -23.180 101.102 1.00 9.15 2MCG 978 ATOM 750 CA GLY 1 102 33.140 -23.406 102.377 1.00 8.55 2MCG 979 ATOM 751 C GLY 1 102 34.045 -22.225 102.700 1.00 8.06 2MCG 980 ATOM 752 O GLY 1 102 34.293 -21.430 101.762 1.00 8.40 2MCG 981 ATOM 753 N THR 1 103 34.489 -22.049 103.885 1.00 7.50 2MCG 982 ATOM 754 CA THR 1 103 35.227 -20.970 104.468 1.00 6.90 2MCG 983 ATOM 755 C THR 1 103 36.496 -20.394 103.892 1.00 6.65 2MCG 984 ATOM 756 O THR 1 103 36.968 -19.296 104.329 1.00 6.73 2MCG 985 ATOM 757 CB THR 1 103 35.605 -21.376 106.004 1.00 6.58 2MCG 986 ATOM 758 OG1 THR 1 103 36.897 -22.040 105.931 1.00 6.29 2MCG 987 ATOM 759 CG2 THR 1 103 34.576 -22.284 106.673 1.00 6.17 2MCG 988 ATOM 760 N GLY 1 104 37.161 -21.015 103.020 1.00 6.49 2MCG 989 ATOM 761 CA GLY 1 104 38.383 -20.644 102.358 1.00 6.45 2MCG 990 ATOM 762 C GLY 1 104 39.577 -20.682 103.316 1.00 6.32 2MCG 991 ATOM 763 O GLY 1 104 39.581 -20.220 104.453 1.00 6.52 2MCG 992 ATOM 764 N THR 1 105 40.632 -21.229 102.792 1.00 6.07 2MCG 993 ATOM 765 CA THR 1 105 41.943 -21.406 103.360 1.00 5.89 2MCG 994 ATOM 766 C THR 1 105 42.815 -20.297 102.819 1.00 6.16 2MCG 995 ATOM 767 O THR 1 105 42.524 -19.868 101.693 1.00 6.28 2MCG 996 ATOM 768 CB THR 1 105 42.410 -22.863 102.920 1.00 5.35 2MCG 997 ATOM 769 OG1 THR 1 105 41.406 -23.703 103.606 1.00 4.98 2MCG 998 ATOM 770 CG2 THR 1 105 43.835 -23.243 103.128 1.00 4.31 2MCG 999 ATOM 771 N LYS 1 106 43.733 -19.778 103.598 1.00 6.27 2MCG1000 ATOM 772 CA LYS 1 106 44.731 -18.835 103.115 1.00 6.57 2MCG1001 ATOM 773 C LYS 1 106 46.021 -19.674 102.976 1.00 6.33 2MCG1002 ATOM 774 O LYS 1 106 46.421 -20.274 104.037 1.00 6.50 2MCG1003 ATOM 775 CB LYS 1 106 45.061 -17.666 104.054 1.00 7.29 2MCG1004 ATOM 776 CG LYS 1 106 44.166 -17.674 105.283 1.00 8.65 2MCG1005 ATOM 777 CD LYS 1 106 42.974 -16.722 105.173 1.00 9.57 2MCG1006 ATOM 778 CE LYS 1 106 42.053 -16.804 106.383 1.00 10.23 2MCG1007 ATOM 779 NZ LYS 1 106 41.116 -17.966 106.368 1.00 10.15 2MCG1008 ATOM 780 N VAL 1 107 46.537 -19.775 101.806 1.00 5.93 2MCG1009 ATOM 781 CA VAL 1 107 47.861 -20.419 101.658 1.00 5.91 2MCG1010 ATOM 782 C VAL 1 107 48.791 -19.184 101.684 1.00 5.86 2MCG1011 ATOM 783 O VAL 1 107 48.466 -18.202 101.003 1.00 5.92 2MCG1012 ATOM 784 CB VAL 1 107 48.068 -21.375 100.540 1.00 5.43 2MCG1013 ATOM 785 CG1 VAL 1 107 49.490 -21.942 100.512 1.00 5.15 2MCG1014 ATOM 786 CG2 VAL 1 107 47.090 -22.549 100.670 1.00 5.44 2MCG1015 ATOM 787 N THR 1 108 49.791 -19.306 102.505 1.00 5.83 2MCG1016 ATOM 788 CA THR 1 108 50.848 -18.358 102.695 1.00 5.95 2MCG1017 ATOM 789 C THR 1 108 52.177 -19.060 102.332 1.00 5.90 2MCG1018 ATOM 790 O THR 1 108 52.225 -20.281 102.591 1.00 6.12 2MCG1019 ATOM 791 CB THR 1 108 51.010 -17.862 104.197 1.00 6.08 2MCG1020 ATOM 792 OG1 THR 1 108 49.723 -17.403 104.727 1.00 6.03 2MCG1021 ATOM 793 CG2 THR 1 108 52.097 -16.768 104.336 1.00 5.69 2MCG1022 ATOM 794 N VAL 1 109 53.104 -18.315 101.752 1.00 5.93 2MCG1023 ATOM 795 CA VAL 1 109 54.464 -18.959 101.648 1.00 6.16 2MCG1024 ATOM 796 C VAL 1 109 55.236 -18.366 102.866 1.00 6.12 2MCG1025 ATOM 797 O VAL 1 109 55.516 -17.157 102.751 1.00 6.16 2MCG1026 ATOM 798 CB VAL 1 109 55.216 -18.855 100.341 1.00 6.42 2MCG1027 ATOM 799 CG1 VAL 1 109 56.727 -18.559 100.542 1.00 6.26 2MCG1028 ATOM 800 CG2 VAL 1 109 55.084 -20.068 99.432 1.00 6.34 2MCG1029 ATOM 801 N LEU 1 110 55.541 -19.239 103.836 1.00 5.76 2MCG1030 ATOM 802 CA LEU 1 110 56.197 -18.763 105.033 1.00 5.55 2MCG1031 ATOM 803 C LEU 1 110 57.452 -17.906 104.783 1.00 5.51 2MCG1032 ATOM 804 O LEU 1 110 58.506 -18.459 104.470 1.00 5.10 2MCG1033 ATOM 805 CB LEU 1 110 56.626 -19.926 105.887 1.00 6.03 2MCG1034 ATOM 806 CG LEU 1 110 55.861 -20.867 106.703 1.00 6.17 2MCG1035 ATOM 807 CD1 LEU 1 110 54.420 -20.412 106.984 1.00 6.77 2MCG1036 ATOM 808 CD2 LEU 1 110 55.829 -22.241 106.019 1.00 7.01 2MCG1037 ATOM 809 N GLY 1 111 57.349 -16.639 105.017 1.00 5.34 2MCG1038 ATOM 810 CA GLY 1 111 58.310 -15.603 104.909 1.00 5.54 2MCG1039 ATOM 811 C GLY 1 111 58.942 -15.130 106.247 1.00 5.46 2MCG1040 ATOM 812 O GLY 1 111 59.744 -14.173 106.352 1.00 5.48 2MCG1041 ATOM 813 N GLN 1 112 58.485 -15.809 107.298 1.00 5.23 2MCG1042 ATOM 814 CA GLN 1 112 59.077 -15.656 108.623 1.00 4.47 2MCG1043 ATOM 815 C GLN 1 112 58.500 -16.871 109.397 1.00 4.03 2MCG1044 ATOM 816 O GLN 1 112 57.725 -17.607 108.804 1.00 3.77 2MCG1045 ATOM 817 CB GLN 1 112 58.689 -14.424 109.404 1.00 4.63 2MCG1046 ATOM 818 CG GLN 1 112 57.618 -14.896 110.373 1.00 5.32 2MCG1047 ATOM 819 CD GLN 1 112 56.825 -13.851 111.047 1.00 5.64 2MCG1048 ATOM 820 OE1 GLN 1 112 56.761 -12.709 110.624 1.00 5.50 2MCG1049 ATOM 821 NE2 GLN 1 112 56.189 -14.331 112.142 1.00 6.15 2MCG1050 ATOM 822 N PRO 1 113 58.891 -16.881 110.650 1.00 3.76 2MCG1051 ATOM 823 CA PRO 1 113 58.465 -17.981 111.520 1.00 3.61 2MCG1052 ATOM 824 C PRO 1 113 56.988 -18.067 111.847 1.00 3.11 2MCG1053 ATOM 825 O PRO 1 113 56.235 -17.124 111.940 1.00 2.75 2MCG1054 ATOM 826 CB PRO 1 113 59.384 -17.862 112.756 1.00 3.95 2MCG1055 ATOM 827 CG PRO 1 113 60.726 -17.420 112.105 1.00 3.80 2MCG1056 ATOM 828 CD PRO 1 113 60.265 -16.418 111.075 1.00 3.94 2MCG1057 ATOM 829 N LYS 1 114 56.591 -19.342 111.969 1.00 2.73 2MCG1058 ATOM 830 CA LYS 1 114 55.266 -19.773 112.377 1.00 2.44 2MCG1059 ATOM 831 C LYS 1 114 55.165 -19.537 113.921 1.00 2.54 2MCG1060 ATOM 832 O LYS 1 114 56.047 -19.915 114.685 1.00 2.55 2MCG1061 ATOM 833 CB LYS 1 114 54.998 -21.180 112.157 1.00 2.00 2MCG1062 ATOM 834 CG LYS 1 114 54.921 -21.876 110.843 1.00 2.00 2MCG1063 ATOM 835 CD LYS 1 114 53.707 -22.795 110.973 1.00 2.13 2MCG1064 ATOM 836 CE LYS 1 114 53.286 -23.538 109.776 1.00 2.48 2MCG1065 ATOM 837 NZ LYS 1 114 51.945 -24.125 110.034 1.00 3.35 2MCG1066 ATOM 838 N ALA 1 115 54.089 -18.909 114.291 1.00 2.42 2MCG1067 ATOM 839 CA ALA 1 115 53.652 -18.529 115.580 1.00 2.67 2MCG1068 ATOM 840 C ALA 1 115 52.130 -18.674 115.747 1.00 2.71 2MCG1069 ATOM 841 O ALA 1 115 51.343 -18.083 115.048 1.00 3.10 2MCG1070 ATOM 842 CB ALA 1 115 54.054 -17.082 115.886 1.00 2.29 2MCG1071 ATOM 843 N ASN 1 116 51.745 -19.520 116.654 1.00 3.09 2MCG1072 ATOM 844 CA ASN 1 116 50.347 -19.738 117.048 1.00 3.45 2MCG1073 ATOM 845 C ASN 1 116 49.966 -18.490 117.898 1.00 3.34 2MCG1074 ATOM 846 O ASN 1 116 50.896 -17.865 118.454 1.00 3.70 2MCG1075 ATOM 847 CB ASN 1 116 50.132 -20.959 117.924 1.00 3.59 2MCG1076 ATOM 848 CG ASN 1 116 51.051 -22.080 117.409 1.00 3.37 2MCG1077 ATOM 849 OD1 ASN 1 116 50.417 -22.870 116.708 1.00 3.37 2MCG1078 ATOM 850 ND2 ASN 1 116 52.303 -21.915 117.803 1.00 3.24 2MCG1079 ATOM 851 N PRO 1 117 48.681 -18.344 117.980 1.00 3.11 2MCG1080 ATOM 852 CA PRO 1 117 48.133 -17.140 118.651 1.00 3.20 2MCG1081 ATOM 853 C PRO 1 117 48.531 -17.062 120.116 1.00 2.89 2MCG1082 ATOM 854 O PRO 1 117 49.284 -17.928 120.610 1.00 3.05 2MCG1083 ATOM 855 CB PRO 1 117 46.684 -17.247 118.275 1.00 3.02 2MCG1084 ATOM 856 CG PRO 1 117 46.435 -18.525 117.559 1.00 3.19 2MCG1085 ATOM 857 CD PRO 1 117 47.643 -19.397 117.900 1.00 3.12 2MCG1086 ATOM 858 N THR 1 118 48.199 -15.951 120.764 1.00 2.73 2MCG1087 ATOM 859 CA THR 1 118 48.256 -15.871 122.253 1.00 2.55 2MCG1088 ATOM 860 C THR 1 118 46.803 -15.427 122.558 1.00 2.38 2MCG1089 ATOM 861 O THR 1 118 46.512 -14.323 122.049 1.00 2.56 2MCG1090 ATOM 862 CB THR 1 118 49.309 -14.987 122.936 1.00 2.22 2MCG1091 ATOM 863 OG1 THR 1 118 50.639 -15.598 122.707 1.00 2.31 2MCG1092 ATOM 864 CG2 THR 1 118 49.086 -14.787 124.464 1.00 2.21 2MCG1093 ATOM 865 N VAL 1 119 46.047 -16.287 123.228 1.00 2.28 2MCG1094 ATOM 866 CA VAL 1 119 44.628 -15.895 123.399 1.00 2.36 2MCG1095 ATOM 867 C VAL 1 119 44.552 -15.375 124.860 1.00 2.21 2MCG1096 ATOM 868 O VAL 1 119 45.127 -15.959 125.743 1.00 2.13 2MCG1097 ATOM 869 CB VAL 1 119 43.523 -16.859 123.055 1.00 2.33 2MCG1098 ATOM 870 CG1 VAL 1 119 43.841 -18.034 122.159 1.00 2.57 2MCG1099 ATOM 871 CG2 VAL 1 119 42.841 -17.360 124.337 1.00 3.33 2MCG1100 ATOM 872 N THR 1 120 43.859 -14.290 124.977 1.00 2.07 2MCG1101 ATOM 873 CA THR 1 120 43.629 -13.573 126.196 1.00 2.01 2MCG1102 ATOM 874 C THR 1 120 42.177 -13.124 126.274 1.00 2.01 2MCG1103 ATOM 875 O THR 1 120 41.751 -12.364 125.408 1.00 2.00 2MCG1104 ATOM 876 CB THR 1 120 44.591 -12.327 126.260 1.00 2.00 2MCG1105 ATOM 877 OG1 THR 1 120 45.900 -12.828 126.464 1.00 2.04 2MCG1106 ATOM 878 CG2 THR 1 120 44.204 -11.371 127.390 1.00 2.17 2MCG1107 ATOM 879 N LEU 1 121 41.519 -13.570 127.314 1.00 2.01 2MCG1108 ATOM 880 CA LEU 1 121 40.077 -13.227 127.492 1.00 2.25 2MCG1109 ATOM 881 C LEU 1 121 39.920 -12.347 128.725 1.00 2.44 2MCG1110 ATOM 882 O LEU 1 121 40.542 -12.464 129.818 1.00 2.51 2MCG1111 ATOM 883 CB LEU 1 121 39.333 -14.548 127.395 1.00 2.19 2MCG1112 ATOM 884 CG LEU 1 121 37.888 -14.665 127.037 1.00 2.07 2MCG1113 ATOM 885 CD1 LEU 1 121 37.461 -13.784 125.862 1.00 2.23 2MCG1114 ATOM 886 CD2 LEU 1 121 37.603 -16.110 126.622 1.00 2.00 2MCG1115 ATOM 887 N PHE 1 122 39.042 -11.368 128.516 1.00 2.49 2MCG1116 ATOM 888 CA PHE 1 122 38.667 -10.337 129.481 1.00 2.37 2MCG1117 ATOM 889 C PHE 1 122 37.136 -10.319 129.645 1.00 2.17 2MCG1118 ATOM 890 O PHE 1 122 36.471 -10.152 128.617 1.00 2.11 2MCG1119 ATOM 891 CB PHE 1 122 39.119 -8.928 129.057 1.00 2.01 2MCG1120 ATOM 892 CG PHE 1 122 40.421 -8.762 128.381 1.00 2.00 2MCG1121 ATOM 893 CD1 PHE 1 122 40.516 -9.090 127.001 1.00 2.19 2MCG1122 ATOM 894 CD2 PHE 1 122 41.533 -8.247 129.020 1.00 2.00 2MCG1123 ATOM 895 CE1 PHE 1 122 41.703 -8.969 126.299 1.00 2.00 2MCG1124 ATOM 896 CE2 PHE 1 122 42.748 -8.095 128.308 1.00 2.01 2MCG1125 ATOM 897 CZ PHE 1 122 42.806 -8.463 126.957 1.00 2.00 2MCG1126 ATOM 898 N PRO 1 123 36.708 -10.437 130.857 1.00 2.37 2MCG1127 ATOM 899 CA PRO 1 123 35.271 -10.292 131.180 1.00 2.77 2MCG1128 ATOM 900 C PRO 1 123 34.880 -8.805 131.089 1.00 3.42 2MCG1129 ATOM 901 O PRO 1 123 35.617 -7.924 130.576 1.00 3.30 2MCG1130 ATOM 902 CB PRO 1 123 35.118 -10.799 132.589 1.00 2.77 2MCG1131 ATOM 903 CG PRO 1 123 36.470 -11.303 133.019 1.00 2.56 2MCG1132 ATOM 904 CD PRO 1 123 37.512 -10.746 132.047 1.00 2.39 2MCG1133 ATOM 905 N PRO 1 124 33.693 -8.542 131.604 1.00 3.85 2MCG1134 ATOM 906 CA PRO 1 124 33.156 -7.187 131.645 1.00 4.48 2MCG1135 ATOM 907 C PRO 1 124 33.657 -6.603 132.954 1.00 5.24 2MCG1136 ATOM 908 O PRO 1 124 33.557 -7.207 134.013 1.00 5.43 2MCG1137 ATOM 909 CB PRO 1 124 31.663 -7.313 131.545 1.00 4.17 2MCG1138 ATOM 910 CG PRO 1 124 31.353 -8.750 131.530 1.00 3.87 2MCG1139 ATOM 911 CD PRO 1 124 32.623 -9.515 131.881 1.00 3.98 2MCG1140 ATOM 912 N SER 1 125 34.252 -5.443 132.831 1.00 6.36 2MCG1141 ATOM 913 CA SER 1 125 34.668 -4.567 133.924 1.00 7.34 2MCG1142 ATOM 914 C SER 1 125 33.453 -4.277 134.817 1.00 7.95 2MCG1143 ATOM 915 O SER 1 125 32.308 -4.335 134.313 1.00 8.16 2MCG1144 ATOM 916 CB SER 1 125 35.161 -3.250 133.301 1.00 7.43 2MCG1145 ATOM 917 OG SER 1 125 34.120 -2.615 132.569 1.00 7.71 2MCG1146 ATOM 918 N SER 1 126 33.763 -3.965 136.097 1.00 8.62 2MCG1147 ATOM 919 CA SER 1 126 32.634 -3.640 137.021 1.00 9.09 2MCG1148 ATOM 920 C SER 1 126 31.926 -2.452 136.363 1.00 9.45 2MCG1149 ATOM 921 O SER 1 126 30.720 -2.533 136.248 1.00 9.34 2MCG1150 ATOM 922 CB SER 1 126 33.039 -3.345 138.432 1.00 8.68 2MCG1151 ATOM 923 OG SER 1 126 34.301 -2.714 138.313 1.00 8.92 2MCG1152 ATOM 924 N GLU 1 127 32.765 -1.501 135.900 1.00 10.04 2MCG1153 ATOM 925 CA GLU 1 127 32.164 -0.277 135.311 1.00 10.43 2MCG1154 ATOM 926 C GLU 1 127 31.054 -0.815 134.398 1.00 10.47 2MCG1155 ATOM 927 O GLU 1 127 29.865 -0.667 134.712 1.00 10.65 2MCG1156 ATOM 928 CB GLU 1 127 33.037 0.532 134.402 1.00 11.64 2MCG1157 ATOM 929 CG GLU 1 127 33.568 1.880 134.826 1.00 13.16 2MCG1158 ATOM 930 CD GLU 1 127 32.536 2.997 134.751 1.00 14.05 2MCG1159 ATOM 931 OE1 GLU 1 127 31.587 2.994 133.935 1.00 14.93 2MCG1160 ATOM 932 OE2 GLU 1 127 32.767 3.881 135.610 1.00 14.09 2MCG1161 ATOM 933 N GLU 1 128 31.604 -1.552 133.419 1.00 10.08 2MCG1162 ATOM 934 CA GLU 1 128 30.584 -1.828 132.283 1.00 10.27 2MCG1163 ATOM 935 C GLU 1 128 29.420 -2.411 133.034 1.00 9.89 2MCG1164 ATOM 936 O GLU 1 128 28.275 -1.994 132.857 1.00 9.70 2MCG1165 ATOM 937 CB GLU 1 128 31.292 -2.510 131.188 1.00 11.28 2MCG1166 ATOM 938 CG GLU 1 128 31.332 -2.017 129.751 1.00 12.30 2MCG1167 ATOM 939 CD GLU 1 128 30.531 -2.863 128.790 1.00 13.21 2MCG1168 ATOM 940 OE1 GLU 1 128 29.905 -3.872 129.117 1.00 13.66 2MCG1169 ATOM 941 OE2 GLU 1 128 30.610 -2.432 127.615 1.00 13.55 2MCG1170 ATOM 942 N LEU 1 129 29.740 -3.270 133.987 1.00 9.84 2MCG1171 ATOM 943 CA LEU 1 129 28.682 -4.039 134.701 1.00 10.04 2MCG1172 ATOM 944 C LEU 1 129 27.726 -3.038 135.307 1.00 10.21 2MCG1173 ATOM 945 O LEU 1 129 26.518 -3.348 135.289 1.00 10.53 2MCG1174 ATOM 946 CB LEU 1 129 29.278 -5.089 135.569 1.00 10.07 2MCG1175 ATOM 947 CG LEU 1 129 29.548 -6.469 134.960 1.00 9.98 2MCG1176 ATOM 948 CD1 LEU 1 129 28.721 -6.691 133.731 1.00 9.70 2MCG1177 ATOM 949 CD2 LEU 1 129 31.041 -6.583 134.722 1.00 9.96 2MCG1178 ATOM 950 N GLN 1 130 28.204 -1.903 135.768 1.00 10.19 2MCG1179 ATOM 951 CA GLN 1 130 27.337 -0.882 136.380 1.00 10.09 2MCG1180 ATOM 952 C GLN 1 130 26.495 -0.328 135.235 1.00 9.81 2MCG1181 ATOM 953 O GLN 1 130 25.253 -0.456 135.339 1.00 10.15 2MCG1182 ATOM 954 CB GLN 1 130 27.994 0.145 137.293 1.00 10.80 2MCG1183 ATOM 955 CG GLN 1 130 28.731 -0.206 138.447 1.00 11.06 2MCG1184 ATOM 956 CD GLN 1 130 29.340 0.010 139.711 1.00 11.57 2MCG1185 ATOM 957 OE1 GLN 1 130 29.873 0.984 140.321 1.00 11.29 2MCG1186 ATOM 958 NE2 GLN 1 130 29.384 -1.155 140.475 1.00 11.68 2MCG1187 ATOM 959 N ALA 1 131 27.124 0.110 134.170 1.00 9.61 2MCG1188 ATOM 960 CA ALA 1 131 26.326 0.778 133.097 1.00 9.10 2MCG1189 ATOM 961 C ALA 1 131 25.262 -0.163 132.545 1.00 8.64 2MCG1190 ATOM 962 O ALA 1 131 24.852 0.128 131.400 1.00 8.65 2MCG1191 ATOM 963 CB ALA 1 131 27.120 1.431 131.982 1.00 9.19 2MCG1192 ATOM 964 N ASN 1 132 24.881 -1.176 133.283 1.00 8.01 2MCG1193 ATOM 965 CA ASN 1 132 23.939 -2.178 132.721 1.00 7.43 2MCG1194 ATOM 966 C ASN 1 132 24.436 -2.625 131.329 1.00 6.95 2MCG1195 ATOM 967 O ASN 1 132 23.705 -2.863 130.379 1.00 6.62 2MCG1196 ATOM 968 CB ASN 1 132 22.525 -1.654 132.785 1.00 7.64 2MCG1197 ATOM 969 CG ASN 1 132 21.463 -2.706 133.008 1.00 7.97 2MCG1198 ATOM 970 OD1 ASN 1 132 21.476 -3.488 134.012 1.00 8.67 2MCG1199 ATOM 971 ND2 ASN 1 132 20.501 -2.773 132.097 1.00 7.61 2MCG1200 ATOM 972 N LYS 1 133 25.766 -2.752 131.260 1.00 6.60 2MCG1201 ATOM 973 CA LYS 1 133 26.485 -3.240 130.067 1.00 6.13 2MCG1202 ATOM 974 C LYS 1 133 27.328 -4.461 130.466 1.00 5.49 2MCG1203 ATOM 975 O LYS 1 133 27.545 -4.732 131.628 1.00 4.96 2MCG1204 ATOM 976 CB LYS 1 133 27.213 -2.237 129.186 1.00 6.28 2MCG1205 ATOM 977 CG LYS 1 133 26.151 -1.512 128.299 1.00 6.50 2MCG1206 ATOM 978 CD LYS 1 133 26.734 -0.904 127.055 1.00 6.72 2MCG1207 ATOM 979 CE LYS 1 133 26.122 0.456 126.721 1.00 6.89 2MCG1208 ATOM 980 NZ LYS 1 133 26.829 1.030 125.510 1.00 6.73 2MCG1209 ATOM 981 N ALA 1 134 27.673 -5.209 129.411 1.00 5.13 2MCG1210 ATOM 982 CA ALA 1 134 28.356 -6.498 129.600 1.00 4.73 2MCG1211 ATOM 983 C ALA 1 134 28.842 -7.169 128.336 1.00 4.28 2MCG1212 ATOM 984 O ALA 1 134 28.102 -7.806 127.568 1.00 4.47 2MCG1213 ATOM 985 CB ALA 1 134 27.377 -7.418 130.361 1.00 4.83 2MCG1214 ATOM 986 N THR 1 135 30.128 -7.125 128.156 1.00 3.80 2MCG1215 ATOM 987 CA THR 1 135 30.875 -7.649 127.046 1.00 3.32 2MCG1216 ATOM 988 C THR 1 135 32.069 -8.502 127.379 1.00 2.82 2MCG1217 ATOM 989 O THR 1 135 32.803 -8.190 128.316 1.00 2.97 2MCG1218 ATOM 990 CB THR 1 135 31.400 -6.313 126.252 1.00 3.77 2MCG1219 ATOM 991 OG1 THR 1 135 30.108 -5.678 125.973 1.00 3.96 2MCG1220 ATOM 992 CG2 THR 1 135 32.261 -6.578 125.059 1.00 3.14 2MCG1221 ATOM 993 N LEU 1 136 32.291 -9.517 126.594 1.00 2.49 2MCG1222 ATOM 994 CA LEU 1 136 33.497 -10.354 126.691 1.00 2.00 2MCG1223 ATOM 995 C LEU 1 136 34.384 -9.872 125.527 1.00 2.00 2MCG1224 ATOM 996 O LEU 1 136 33.822 -9.425 124.536 1.00 2.00 2MCG1225 ATOM 997 CB LEU 1 136 33.148 -11.798 126.767 1.00 2.00 2MCG1226 ATOM 998 CG LEU 1 136 33.082 -12.335 128.210 1.00 2.00 2MCG1227 ATOM 999 CD1 LEU 1 136 31.841 -13.166 128.436 1.00 2.00 2MCG1228 ATOM 1000 CD2 LEU 1 136 34.391 -13.094 128.412 1.00 2.00 2MCG1229 ATOM 1001 N VAL 1 137 35.667 -9.917 125.826 1.00 2.00 2MCG1230 ATOM 1002 CA VAL 1 137 36.673 -9.636 124.802 1.00 2.25 2MCG1231 ATOM 1003 C VAL 1 137 37.783 -10.724 124.811 1.00 2.53 2MCG1232 ATOM 1004 O VAL 1 137 38.440 -11.133 125.772 1.00 2.41 2MCG1233 ATOM 1005 CB VAL 1 137 37.206 -8.228 124.744 1.00 2.02 2MCG1234 ATOM 1006 CG1 VAL 1 137 37.934 -8.061 123.412 1.00 2.00 2MCG1235 ATOM 1007 CG2 VAL 1 137 36.076 -7.231 124.858 1.00 2.04 2MCG1236 ATOM 1008 N CYS 1 138 37.916 -11.177 123.501 1.00 2.62 2MCG1237 ATOM 1009 CA CYS 1 138 38.873 -12.284 123.215 1.00 2.17 2MCG1238 ATOM 1010 C CYS 1 138 39.918 -11.686 122.281 1.00 2.00 2MCG1239 ATOM 1011 O CYS 1 138 39.661 -11.431 121.103 1.00 2.01 2MCG1240 ATOM 1012 CB CYS 1 138 38.233 -13.560 122.705 1.00 2.00 2MCG1241 ATOM 1013 SG CYS 1 138 39.375 -14.926 122.763 1.00 2.51 2MCG1242 ATOM 1014 N LEU 1 139 41.047 -11.421 122.908 1.00 2.00 2MCG1243 ATOM 1015 CA LEU 1 139 42.221 -10.892 122.214 1.00 2.06 2MCG1244 ATOM 1016 C LEU 1 139 43.096 -12.106 121.798 1.00 2.37 2MCG1245 ATOM 1017 O LEU 1 139 43.420 -13.062 122.569 1.00 2.02 2MCG1246 ATOM 1018 CB LEU 1 139 42.970 -9.845 122.986 1.00 2.00 2MCG1247 ATOM 1019 CG LEU 1 139 44.323 -9.473 122.315 1.00 2.00 2MCG1248 ATOM 1020 CD1 LEU 1 139 44.115 -8.393 121.311 1.00 2.00 2MCG1249 ATOM 1021 CD2 LEU 1 139 45.285 -9.058 123.443 1.00 2.00 2MCG1250 ATOM 1022 N ILE 1 140 43.398 -11.965 120.487 1.00 2.49 2MCG1251 ATOM 1023 CA ILE 1 140 44.159 -13.074 119.831 1.00 2.99 2MCG1252 ATOM 1024 C ILE 1 140 45.354 -12.421 119.147 1.00 3.49 2MCG1253 ATOM 1025 O ILE 1 140 45.100 -11.672 118.162 1.00 3.96 2MCG1254 ATOM 1026 CB ILE 1 140 43.254 -14.081 119.063 1.00 2.06 2MCG1255 ATOM 1027 CG1 ILE 1 140 43.993 -14.469 117.742 1.00 2.06 2MCG1256 ATOM 1028 CG2 ILE 1 140 41.785 -13.812 118.705 1.00 2.10 2MCG1257 ATOM 1029 CD1 ILE 1 140 45.112 -15.473 118.002 1.00 2.00 2MCG1258 ATOM 1030 N SER 1 141 46.578 -12.697 119.638 1.00 3.68 2MCG1259 ATOM 1031 CA SER 1 141 47.759 -12.051 119.063 1.00 4.36 2MCG1260 ATOM 1032 C SER 1 141 49.107 -12.768 118.980 1.00 4.61 2MCG1261 ATOM 1033 O SER 1 141 49.422 -13.756 119.643 1.00 4.37 2MCG1262 ATOM 1034 CB SER 1 141 48.112 -10.793 119.961 1.00 4.10 2MCG1263 ATOM 1035 OG SER 1 141 48.631 -11.357 121.177 1.00 4.52 2MCG1264 ATOM 1036 N ASP 1 142 49.909 -12.213 118.089 1.00 5.01 2MCG1265 ATOM 1037 CA ASP 1 142 51.349 -12.547 117.967 1.00 5.86 2MCG1266 ATOM 1038 C ASP 1 142 51.496 -13.848 117.208 1.00 5.94 2MCG1267 ATOM 1039 O ASP 1 142 51.984 -14.782 117.879 1.00 6.18 2MCG1268 ATOM 1040 CB ASP 1 142 51.959 -12.672 119.355 1.00 7.11 2MCG1269 ATOM 1041 CG ASP 1 142 52.530 -11.394 119.902 1.00 7.48 2MCG1270 ATOM 1042 OD1 ASP 1 142 52.970 -10.500 119.164 1.00 8.44 2MCG1271 ATOM 1043 OD2 ASP 1 142 52.532 -11.316 121.140 1.00 8.34 2MCG1272 ATOM 1044 N PHE 1 143 51.176 -13.862 115.948 1.00 6.28 2MCG1273 ATOM 1045 CA PHE 1 143 51.025 -15.151 115.241 1.00 6.45 2MCG1274 ATOM 1046 C PHE 1 143 51.334 -15.037 113.743 1.00 6.00 2MCG1275 ATOM 1047 O PHE 1 143 51.071 -13.990 113.146 1.00 5.71 2MCG1276 ATOM 1048 CB PHE 1 143 49.626 -15.779 115.344 1.00 8.25 2MCG1277 ATOM 1049 CG PHE 1 143 48.428 -14.969 114.968 1.00 9.87 2MCG1278 ATOM 1050 CD1 PHE 1 143 47.164 -15.454 115.338 1.00 10.86 2MCG1279 ATOM 1051 CD2 PHE 1 143 48.503 -13.770 114.301 1.00 10.51 2MCG1280 ATOM 1052 CE1 PHE 1 143 45.990 -14.751 115.014 1.00 11.20 2MCG1281 ATOM 1053 CE2 PHE 1 143 47.325 -13.064 113.994 1.00 11.54 2MCG1282 ATOM 1054 CZ PHE 1 143 46.070 -13.565 114.358 1.00 11.07 2MCG1283 ATOM 1055 N TYR 1 144 51.756 -16.221 113.265 1.00 5.39 2MCG1284 ATOM 1056 CA TYR 1 144 52.194 -16.363 111.906 1.00 5.02 2MCG1285 ATOM 1057 C TYR 1 144 51.107 -16.085 110.934 1.00 4.74 2MCG1286 ATOM 1058 O TYR 1 144 50.413 -15.049 111.174 1.00 4.98 2MCG1287 ATOM 1059 CB TYR 1 144 53.155 -17.501 111.624 1.00 5.65 2MCG1288 ATOM 1060 CG TYR 1 144 53.877 -17.135 110.322 1.00 6.35 2MCG1289 ATOM 1061 CD1 TYR 1 144 54.278 -18.102 109.397 1.00 6.49 2MCG1290 ATOM 1062 CD2 TYR 1 144 53.983 -15.786 109.988 1.00 6.45 2MCG1291 ATOM 1063 CE1 TYR 1 144 54.861 -17.724 108.198 1.00 6.99 2MCG1292 ATOM 1064 CE2 TYR 1 144 54.566 -15.398 108.785 1.00 6.96 2MCG1293 ATOM 1065 CZ TYR 1 144 55.026 -16.370 107.896 1.00 7.21 2MCG1294 ATOM 1066 OH TYR 1 144 55.588 -15.939 106.716 1.00 6.82 2MCG1295 ATOM 1067 N PRO 1 145 51.049 -16.873 109.876 1.00 4.45 2MCG1296 ATOM 1068 CA PRO 1 145 50.085 -16.512 108.772 1.00 4.08 2MCG1297 ATOM 1069 C PRO 1 145 48.859 -16.005 109.503 1.00 3.82 2MCG1298 ATOM 1070 O PRO 1 145 48.303 -16.551 110.506 1.00 3.90 2MCG1299 ATOM 1071 CB PRO 1 145 50.143 -17.650 107.852 1.00 4.16 2MCG1300 ATOM 1072 CG PRO 1 145 50.757 -18.812 108.579 1.00 4.26 2MCG1301 ATOM 1073 CD PRO 1 145 51.310 -18.316 109.904 1.00 4.29 2MCG1302 ATOM 1074 N GLY 1 146 48.536 -14.775 109.142 1.00 3.37 2MCG1303 ATOM 1075 CA GLY 1 146 47.426 -13.973 109.614 1.00 2.88 2MCG1304 ATOM 1076 C GLY 1 146 46.074 -14.555 109.237 1.00 2.54 2MCG1305 ATOM 1077 O GLY 1 146 45.303 -13.885 108.512 1.00 2.65 2MCG1306 ATOM 1078 N ALA 1 147 45.785 -15.729 109.735 1.00 2.14 2MCG1307 ATOM 1079 CA ALA 1 147 44.488 -16.394 109.564 1.00 2.00 2MCG1308 ATOM 1080 C ALA 1 147 44.110 -17.083 110.843 1.00 2.00 2MCG1309 ATOM 1081 O ALA 1 147 45.084 -17.730 111.315 1.00 2.00 2MCG1310 ATOM 1082 CB ALA 1 147 44.744 -17.419 108.469 1.00 2.00 2MCG1311 ATOM 1083 N VAL 1 148 42.950 -16.990 111.408 1.00 2.00 2MCG1312 ATOM 1084 CA VAL 1 148 42.605 -17.822 112.607 1.00 2.00 2MCG1313 ATOM 1085 C VAL 1 148 41.113 -18.082 112.624 1.00 2.00 2MCG1314 ATOM 1086 O VAL 1 148 40.495 -17.228 111.942 1.00 2.00 2MCG1315 ATOM 1087 CB VAL 1 148 43.079 -17.124 113.890 1.00 2.00 2MCG1316 ATOM 1088 CG1 VAL 1 148 44.538 -17.329 114.210 1.00 2.00 2MCG1317 ATOM 1089 CG2 VAL 1 148 42.751 -15.649 113.882 1.00 2.00 2MCG1318 ATOM 1090 N THR 1 149 40.603 -19.130 113.289 1.00 2.38 2MCG1319 ATOM 1091 CA THR 1 149 39.100 -19.173 113.395 1.00 2.76 2MCG1320 ATOM 1092 C THR 1 149 38.637 -18.889 114.819 1.00 2.55 2MCG1321 ATOM 1093 O THR 1 149 39.294 -19.412 115.752 1.00 3.16 2MCG1322 ATOM 1094 CB THR 1 149 38.389 -20.468 112.875 1.00 3.39 2MCG1323 ATOM 1095 OG1 THR 1 149 39.303 -21.605 113.131 1.00 4.39 2MCG1324 ATOM 1096 CG2 THR 1 149 37.929 -20.379 111.417 1.00 3.47 2MCG1325 ATOM 1097 N VAL 1 150 37.538 -18.181 114.983 1.00 2.43 2MCG1326 ATOM 1098 CA VAL 1 150 37.079 -17.847 116.362 1.00 2.12 2MCG1327 ATOM 1099 C VAL 1 150 35.723 -18.443 116.632 1.00 2.21 2MCG1328 ATOM 1100 O VAL 1 150 34.803 -18.323 115.795 1.00 2.25 2MCG1329 ATOM 1101 CB VAL 1 150 37.250 -16.368 116.602 1.00 2.07 2MCG1330 ATOM 1102 CG1 VAL 1 150 37.232 -15.916 118.037 1.00 2.00 2MCG1331 ATOM 1103 CG2 VAL 1 150 38.620 -15.928 116.000 1.00 2.19 2MCG1332 ATOM 1104 N ALA 1 151 35.655 -19.078 117.792 1.00 2.10 2MCG1333 ATOM 1105 CA ALA 1 151 34.381 -19.700 118.242 1.00 2.22 2MCG1334 ATOM 1106 C ALA 1 151 34.186 -19.387 119.721 1.00 2.36 2MCG1335 ATOM 1107 O ALA 1 151 35.160 -19.377 120.502 1.00 2.44 2MCG1336 ATOM 1108 CB ALA 1 151 34.400 -21.182 117.965 1.00 2.00 2MCG1337 ATOM 1109 N TRP 1 152 32.932 -19.195 120.134 1.00 2.29 2MCG1338 ATOM 1110 CA TRP 1 152 32.576 -18.835 121.478 1.00 2.00 2MCG1339 ATOM 1111 C TRP 1 152 31.588 -19.916 121.945 1.00 2.28 2MCG1340 ATOM 1112 O TRP 1 152 30.769 -20.242 121.093 1.00 2.11 2MCG1341 ATOM 1113 CB TRP 1 152 31.790 -17.539 121.614 1.00 2.00 2MCG1342 ATOM 1114 CG TRP 1 152 32.552 -16.291 121.527 1.00 2.00 2MCG1343 ATOM 1115 CD1 TRP 1 152 32.826 -15.601 120.400 1.00 2.00 2MCG1344 ATOM 1116 CD2 TRP 1 152 33.205 -15.581 122.571 1.00 2.00 2MCG1345 ATOM 1117 NE1 TRP 1 152 33.598 -14.510 120.679 1.00 2.00 2MCG1346 ATOM 1118 CE2 TRP 1 152 33.843 -14.463 122.001 1.00 2.00 2MCG1347 ATOM 1119 CE3 TRP 1 152 33.323 -15.797 123.956 1.00 2.00 2MCG1348 ATOM 1120 CZ2 TRP 1 152 34.555 -13.536 122.752 1.00 2.00 2MCG1349 ATOM 1121 CZ3 TRP 1 152 34.042 -14.891 124.691 1.00 2.00 2MCG1350 ATOM 1122 CH2 TRP 1 152 34.639 -13.784 124.122 1.00 2.00 2MCG1351 ATOM 1123 N LYS 1 153 31.732 -20.235 123.235 1.00 2.47 2MCG1352 ATOM 1124 CA LYS 1 153 30.803 -21.255 123.782 1.00 2.75 2MCG1353 ATOM 1125 C LYS 1 153 30.292 -20.594 125.087 1.00 3.00 2MCG1354 ATOM 1126 O LYS 1 153 31.124 -19.942 125.683 1.00 2.89 2MCG1355 ATOM 1127 CB LYS 1 153 31.389 -22.520 124.283 1.00 2.56 2MCG1356 ATOM 1128 CG LYS 1 153 32.635 -23.086 123.729 1.00 2.75 2MCG1357 ATOM 1129 CD LYS 1 153 32.456 -24.458 123.092 1.00 2.55 2MCG1358 ATOM 1130 CE LYS 1 153 33.813 -25.153 123.144 1.00 2.82 2MCG1359 ATOM 1131 NZ LYS 1 153 34.036 -25.665 124.533 1.00 3.03 2MCG1360 ATOM 1132 N ALA 1 154 29.057 -20.805 125.345 1.00 3.53 2MCG1361 ATOM 1133 CA ALA 1 154 28.406 -20.393 126.596 1.00 4.14 2MCG1362 ATOM 1134 C ALA 1 154 28.128 -21.774 127.262 1.00 4.49 2MCG1363 ATOM 1135 O ALA 1 154 27.358 -22.571 126.656 1.00 4.56 2MCG1364 ATOM 1136 CB ALA 1 154 27.158 -19.590 126.425 1.00 4.13 2MCG1365 ATOM 1137 N ASP 1 155 28.842 -21.996 128.379 1.00 4.46 2MCG1366 ATOM 1138 CA ASP 1 155 28.727 -23.275 129.048 1.00 4.49 2MCG1367 ATOM 1139 C ASP 1 155 28.936 -24.410 128.070 1.00 4.56 2MCG1368 ATOM 1140 O ASP 1 155 28.099 -25.337 128.245 1.00 4.84 2MCG1369 ATOM 1141 CB ASP 1 155 27.323 -23.491 129.660 1.00 4.94 2MCG1370 ATOM 1142 CG ASP 1 155 27.044 -22.567 130.862 1.00 5.32 2MCG1371 ATOM 1143 OD1 ASP 1 155 25.845 -22.128 130.929 1.00 4.70 2MCG1372 ATOM 1144 OD2 ASP 1 155 28.074 -22.389 131.576 1.00 4.89 2MCG1373 ATOM 1145 N GLY 1 156 29.789 -24.291 127.065 1.00 4.66 2MCG1374 ATOM 1146 CA GLY 1 156 30.105 -25.506 126.278 1.00 4.49 2MCG1375 ATOM 1147 C GLY 1 156 29.293 -25.642 125.021 1.00 4.57 2MCG1376 ATOM 1148 O GLY 1 156 29.724 -26.445 124.146 1.00 4.40 2MCG1377 ATOM 1149 N SER 1 157 28.168 -24.896 125.001 1.00 4.51 2MCG1378 ATOM 1150 CA SER 1 157 27.383 -24.903 123.700 1.00 4.30 2MCG1379 ATOM 1151 C SER 1 157 27.838 -23.672 122.911 1.00 4.40 2MCG1380 ATOM 1152 O SER 1 157 28.197 -22.655 123.538 1.00 4.25 2MCG1381 ATOM 1153 CB SER 1 157 25.929 -25.053 123.902 1.00 4.09 2MCG1382 ATOM 1154 OG SER 1 157 25.252 -24.532 124.947 1.00 3.09 2MCG1383 ATOM 1155 N PRO 1 158 27.816 -23.800 121.593 1.00 4.48 2MCG1384 ATOM 1156 CA PRO 1 158 28.229 -22.724 120.692 1.00 4.78 2MCG1385 ATOM 1157 C PRO 1 158 27.258 -21.597 120.898 1.00 5.12 2MCG1386 ATOM 1158 O PRO 1 158 26.129 -21.915 121.274 1.00 5.36 2MCG1387 ATOM 1159 CB PRO 1 158 28.103 -23.282 119.301 1.00 4.77 2MCG1388 ATOM 1160 CG PRO 1 158 27.240 -24.493 119.407 1.00 4.78 2MCG1389 ATOM 1161 CD PRO 1 158 26.992 -24.786 120.865 1.00 4.63 2MCG1390 ATOM 1162 N VAL 1 159 27.644 -20.413 120.675 1.00 5.70 2MCG1391 ATOM 1163 CA VAL 1 159 26.867 -19.175 120.908 1.00 6.44 2MCG1392 ATOM 1164 C VAL 1 159 27.293 -18.356 119.684 1.00 6.87 2MCG1393 ATOM 1165 O VAL 1 159 28.545 -18.271 119.539 1.00 6.83 2MCG1394 ATOM 1166 CB VAL 1 159 27.279 -18.539 122.239 1.00 6.27 2MCG1395 ATOM 1167 CG1 VAL 1 159 26.267 -18.621 123.348 1.00 6.69 2MCG1396 ATOM 1168 CG2 VAL 1 159 28.589 -19.197 122.716 1.00 6.69 2MCG1397 ATOM 1169 N LYS 1 160 26.339 -17.876 118.954 1.00 7.48 2MCG1398 ATOM 1170 CA LYS 1 160 26.717 -17.311 117.619 1.00 8.53 2MCG1399 ATOM 1171 C LYS 1 160 25.792 -16.093 117.426 1.00 8.65 2MCG1400 ATOM 1172 O LYS 1 160 25.864 -15.540 116.306 1.00 8.95 2MCG1401 ATOM 1173 CB LYS 1 160 26.453 -18.159 116.366 1.00 9.49 2MCG1402 ATOM 1174 CG LYS 1 160 24.963 -18.033 115.855 1.00 10.32 2MCG1403 ATOM 1175 CD LYS 1 160 24.981 -18.169 114.315 1.00 11.17 2MCG1404 ATOM 1176 CE LYS 1 160 24.592 -19.553 113.828 1.00 11.78 2MCG1405 ATOM 1177 NZ LYS 1 160 23.971 -19.490 112.447 1.00 12.59 2MCG1406 ATOM 1178 N ALA 1 161 25.073 -15.836 118.537 1.00 8.53 2MCG1407 ATOM 1179 CA ALA 1 161 24.114 -14.715 118.333 1.00 8.19 2MCG1408 ATOM 1180 C ALA 1 161 24.757 -13.402 118.600 1.00 8.07 2MCG1409 ATOM 1181 O ALA 1 161 24.227 -12.531 117.809 1.00 8.32 2MCG1410 ATOM 1182 CB ALA 1 161 22.798 -15.032 118.957 1.00 8.72 2MCG1411 ATOM 1183 N GLY 1 162 25.746 -13.208 119.446 1.00 7.70 2MCG1412 ATOM 1184 CA GLY 1 162 26.156 -11.765 119.660 1.00 7.25 2MCG1413 ATOM 1185 C GLY 1 162 27.628 -11.490 119.530 1.00 6.82 2MCG1414 ATOM 1186 O GLY 1 162 28.174 -10.660 120.318 1.00 6.40 2MCG1415 ATOM 1187 N VAL 1 163 28.224 -12.003 118.446 1.00 6.37 2MCG1416 ATOM 1188 CA VAL 1 163 29.710 -12.034 118.342 1.00 5.89 2MCG1417 ATOM 1189 C VAL 1 163 30.310 -11.330 117.162 1.00 5.84 2MCG1418 ATOM 1190 O VAL 1 163 29.755 -11.547 116.069 1.00 6.00 2MCG1419 ATOM 1191 CB VAL 1 163 29.995 -13.576 118.258 1.00 4.96 2MCG1420 ATOM 1192 CG1 VAL 1 163 28.816 -14.218 117.541 1.00 5.32 2MCG1421 ATOM 1193 CG2 VAL 1 163 31.303 -13.882 117.608 1.00 5.11 2MCG1422 ATOM 1194 N GLU 1 164 31.374 -10.540 117.334 1.00 5.50 2MCG1423 ATOM 1195 CA GLU 1 164 32.078 -9.956 116.206 1.00 5.51 2MCG1424 ATOM 1196 C GLU 1 164 33.604 -10.120 116.308 1.00 5.74 2MCG1425 ATOM 1197 O GLU 1 164 34.243 -9.713 117.295 1.00 5.18 2MCG1426 ATOM 1198 CB GLU 1 164 31.843 -8.494 115.938 1.00 5.16 2MCG1427 ATOM 1199 CG GLU 1 164 30.423 -8.070 115.654 1.00 5.69 2MCG1428 ATOM 1200 CD GLU 1 164 29.798 -8.590 114.425 1.00 5.55 2MCG1429 ATOM 1201 OE1 GLU 1 164 30.240 -8.515 113.284 1.00 6.18 2MCG1430 ATOM 1202 OE2 GLU 1 164 28.724 -9.150 114.691 1.00 6.27 2MCG1431 ATOM 1203 N THR 1 165 34.130 -10.667 115.212 1.00 5.78 2MCG1432 ATOM 1204 CA THR 1 165 35.572 -10.881 115.059 1.00 6.37 2MCG1433 ATOM 1205 C THR 1 165 36.119 -9.952 113.975 1.00 6.82 2MCG1434 ATOM 1206 O THR 1 165 35.607 -9.747 112.821 1.00 6.69 2MCG1435 ATOM 1207 CB THR 1 165 35.893 -12.396 114.778 1.00 6.39 2MCG1436 ATOM 1208 OG1 THR 1 165 35.258 -13.131 115.911 1.00 7.58 2MCG1437 ATOM 1209 CG2 THR 1 165 37.326 -12.857 114.708 1.00 6.51 2MCG1438 ATOM 1210 N THR 1 166 37.268 -9.405 114.332 1.00 6.74 2MCG1439 ATOM 1211 CA THR 1 166 38.041 -8.455 113.533 1.00 7.52 2MCG1440 ATOM 1212 C THR 1 166 39.099 -9.138 112.702 1.00 7.80 2MCG1441 ATOM 1213 O THR 1 166 40.053 -9.586 113.395 1.00 8.35 2MCG1442 ATOM 1214 CB THR 1 166 38.745 -7.492 114.592 1.00 7.32 2MCG1443 ATOM 1215 OG1 THR 1 166 38.024 -6.224 114.500 1.00 7.61 2MCG1444 ATOM 1216 CG2 THR 1 166 40.255 -7.418 114.462 1.00 7.31 2MCG1445 ATOM 1217 N LYS 1 167 38.986 -9.223 111.386 1.00 8.03 2MCG1446 ATOM 1218 CA LYS 1 167 40.093 -9.909 110.655 1.00 8.18 2MCG1447 ATOM 1219 C LYS 1 167 41.371 -9.240 111.269 1.00 7.93 2MCG1448 ATOM 1220 O LYS 1 167 41.350 -8.108 111.810 1.00 8.09 2MCG1449 ATOM 1221 CB LYS 1 167 40.165 -9.965 109.198 1.00 8.50 2MCG1450 ATOM 1222 CG LYS 1 167 39.499 -8.864 108.376 1.00 9.48 2MCG1451 ATOM 1223 CD LYS 1 167 40.168 -8.737 107.010 1.00 10.14 2MCG1452 ATOM 1224 CE LYS 1 167 40.297 -10.051 106.253 1.00 10.43 2MCG1453 ATOM 1225 NZ LYS 1 167 38.938 -10.500 105.749 1.00 11.10 2MCG1454 ATOM 1226 N PRO 1 168 42.412 -10.003 111.164 1.00 7.68 2MCG1455 ATOM 1227 CA PRO 1 168 43.718 -9.678 111.685 1.00 7.64 2MCG1456 ATOM 1228 C PRO 1 168 44.517 -8.634 110.915 1.00 7.49 2MCG1457 ATOM 1229 O PRO 1 168 44.386 -8.519 109.700 1.00 7.60 2MCG1458 ATOM 1230 CB PRO 1 168 44.505 -11.006 111.553 1.00 7.53 2MCG1459 ATOM 1231 CG PRO 1 168 43.581 -11.951 110.873 1.00 7.66 2MCG1460 ATOM 1232 CD PRO 1 168 42.598 -11.056 110.099 1.00 7.79 2MCG1461 ATOM 1233 N SER 1 169 45.410 -8.000 111.650 1.00 7.22 2MCG1462 ATOM 1234 CA SER 1 169 46.323 -6.991 111.163 1.00 7.34 2MCG1463 ATOM 1235 C SER 1 169 47.775 -7.276 111.583 1.00 7.46 2MCG1464 ATOM 1236 O SER 1 169 48.037 -7.832 112.676 1.00 7.45 2MCG1465 ATOM 1237 CB SER 1 169 45.960 -5.630 111.785 1.00 7.33 2MCG1466 ATOM 1238 OG SER 1 169 44.591 -5.538 112.010 1.00 7.81 2MCG1467 ATOM 1239 N LYS 1 170 48.683 -6.861 110.689 1.00 7.42 2MCG1468 ATOM 1240 CA LYS 1 170 50.125 -6.964 110.990 1.00 7.52 2MCG1469 ATOM 1241 C LYS 1 170 50.239 -6.034 112.224 1.00 7.26 2MCG1470 ATOM 1242 O LYS 1 170 49.472 -5.061 112.211 1.00 7.24 2MCG1471 ATOM 1243 CB LYS 1 170 51.131 -6.496 109.960 1.00 8.07 2MCG1472 ATOM 1244 CG LYS 1 170 51.461 -7.575 108.919 1.00 8.61 2MCG1473 ATOM 1245 CD LYS 1 170 52.794 -7.272 108.225 1.00 9.73 2MCG1474 ATOM 1246 CE LYS 1 170 53.973 -7.805 109.043 1.00 10.17 2MCG1475 ATOM 1247 NZ LYS 1 170 55.110 -8.233 108.179 1.00 10.83 2MCG1476 ATOM 1248 N GLN 1 171 51.036 -6.450 113.135 1.00 6.97 2MCG1477 ATOM 1249 CA GLN 1 171 51.311 -5.593 114.330 1.00 7.08 2MCG1478 ATOM 1250 C GLN 1 171 52.635 -4.924 113.880 1.00 7.10 2MCG1479 ATOM 1251 O GLN 1 171 52.899 -5.061 112.663 1.00 7.30 2MCG1480 ATOM 1252 CB GLN 1 171 51.505 -6.357 115.596 1.00 7.54 2MCG1481 ATOM 1253 CG GLN 1 171 50.366 -7.070 116.288 1.00 7.09 2MCG1482 ATOM 1254 CD GLN 1 171 50.710 -8.464 116.717 1.00 6.62 2MCG1483 ATOM 1255 OE1 GLN 1 171 49.848 -9.267 116.989 1.00 6.77 2MCG1484 ATOM 1256 NE2 GLN 1 171 51.985 -8.810 116.797 1.00 6.86 2MCG1485 ATOM 1257 N SER 1 172 53.386 -4.366 114.780 1.00 6.79 2MCG1486 ATOM 1258 CA SER 1 172 54.587 -3.635 114.420 1.00 6.52 2MCG1487 ATOM 1259 C SER 1 172 55.820 -4.516 114.552 1.00 6.87 2MCG1488 ATOM 1260 O SER 1 172 56.923 -3.962 114.637 1.00 7.08 2MCG1489 ATOM 1261 CB SER 1 172 54.775 -2.421 115.334 1.00 5.76 2MCG1490 ATOM 1262 OG SER 1 172 55.374 -2.923 116.528 1.00 4.20 2MCG1491 ATOM 1263 N ASN 1 173 55.632 -5.815 114.587 1.00 6.92 2MCG1492 ATOM 1264 CA ASN 1 173 56.720 -6.786 114.628 1.00 6.69 2MCG1493 ATOM 1265 C ASN 1 173 56.422 -7.946 113.680 1.00 6.62 2MCG1494 ATOM 1266 O ASN 1 173 56.878 -9.088 113.910 1.00 6.88 2MCG1495 ATOM 1267 CB ASN 1 173 56.781 -7.292 116.080 1.00 6.89 2MCG1496 ATOM 1268 CG ASN 1 173 55.458 -8.088 116.230 1.00 7.42 2MCG1497 ATOM 1269 OD1 ASN 1 173 55.535 -9.312 116.018 1.00 7.81 2MCG1498 ATOM 1270 ND2 ASN 1 173 54.383 -7.365 116.522 1.00 7.43 2MCG1499 ATOM 1271 N ASN 1 174 55.615 -7.737 112.689 1.00 6.47 2MCG1500 ATOM 1272 CA ASN 1 174 55.244 -8.611 111.631 1.00 6.22 2MCG1501 ATOM 1273 C ASN 1 174 54.303 -9.765 111.925 1.00 5.86 2MCG1502 ATOM 1274 O ASN 1 174 53.945 -10.405 110.889 1.00 5.92 2MCG1503 ATOM 1275 CB ASN 1 174 56.483 -9.175 110.886 1.00 7.33 2MCG1504 ATOM 1276 CG ASN 1 174 57.258 -8.050 110.231 1.00 7.92 2MCG1505 ATOM 1277 OD1 ASN 1 174 56.746 -6.937 110.003 1.00 8.22 2MCG1506 ATOM 1278 ND2 ASN 1 174 58.506 -8.408 109.897 1.00 8.61 2MCG1507 ATOM 1279 N LYS 1 175 53.966 -10.023 113.109 1.00 5.40 2MCG1508 ATOM 1280 CA LYS 1 175 53.045 -11.136 113.431 1.00 5.31 2MCG1509 ATOM 1281 C LYS 1 175 51.703 -10.442 113.338 1.00 5.19 2MCG1510 ATOM 1282 O LYS 1 175 51.807 -9.182 113.271 1.00 5.50 2MCG1511 ATOM 1283 CB LYS 1 175 53.356 -11.687 114.817 1.00 5.51 2MCG1512 ATOM 1284 CG LYS 1 175 54.820 -12.049 115.055 1.00 5.36 2MCG1513 ATOM 1285 CD LYS 1 175 55.118 -12.846 116.314 1.00 5.17 2MCG1514 ATOM 1286 CE LYS 1 175 56.571 -13.200 116.373 1.00 5.08 2MCG1515 ATOM 1287 NZ LYS 1 175 57.016 -13.993 117.526 1.00 5.69 2MCG1516 ATOM 1288 N TYR 1 176 50.587 -11.163 113.317 1.00 4.86 2MCG1517 ATOM 1289 CA TYR 1 176 49.301 -10.451 113.330 1.00 4.35 2MCG1518 ATOM 1290 C TYR 1 176 48.570 -10.629 114.671 1.00 4.33 2MCG1519 ATOM 1291 O TYR 1 176 49.000 -11.361 115.578 1.00 4.30 2MCG1520 ATOM 1292 CB TYR 1 176 48.304 -11.033 112.293 1.00 3.58 2MCG1521 ATOM 1293 CG TYR 1 176 48.789 -10.932 110.869 1.00 2.88 2MCG1522 ATOM 1294 CD1 TYR 1 176 49.841 -11.743 110.443 1.00 2.78 2MCG1523 ATOM 1295 CD2 TYR 1 176 48.259 -10.008 109.990 1.00 2.47 2MCG1524 ATOM 1296 CE1 TYR 1 176 50.378 -11.596 109.157 1.00 2.39 2MCG1525 ATOM 1297 CE2 TYR 1 176 48.780 -9.870 108.718 1.00 2.40 2MCG1526 ATOM 1298 CZ TYR 1 176 49.821 -10.680 108.290 1.00 2.29 2MCG1527 ATOM 1299 OH TYR 1 176 50.239 -10.581 106.995 1.00 2.08 2MCG1528 ATOM 1300 N ALA 1 177 47.410 -9.961 114.691 1.00 4.15 2MCG1529 ATOM 1301 CA ALA 1 177 46.452 -10.220 115.788 1.00 4.03 2MCG1530 ATOM 1302 C ALA 1 177 45.092 -9.639 115.353 1.00 3.74 2MCG1531 ATOM 1303 O ALA 1 177 44.971 -8.710 114.544 1.00 3.87 2MCG1532 ATOM 1304 CB ALA 1 177 46.846 -9.787 117.165 1.00 3.55 2MCG1533 ATOM 1305 N ALA 1 178 44.152 -10.358 115.957 1.00 3.52 2MCG1534 ATOM 1306 CA ALA 1 178 42.718 -10.017 115.797 1.00 3.09 2MCG1535 ATOM 1307 C ALA 1 178 42.061 -10.144 117.182 1.00 2.87 2MCG1536 ATOM 1308 O ALA 1 178 42.715 -10.557 118.169 1.00 2.39 2MCG1537 ATOM 1309 CB ALA 1 178 42.173 -10.883 114.702 1.00 3.46 2MCG1538 ATOM 1310 N SER 1 179 40.823 -9.658 117.223 1.00 2.56 2MCG1539 ATOM 1311 CA SER 1 179 40.029 -9.833 118.411 1.00 2.87 2MCG1540 ATOM 1312 C SER 1 179 38.543 -9.977 117.996 1.00 2.95 2MCG1541 ATOM 1313 O SER 1 179 38.084 -9.508 117.002 1.00 2.95 2MCG1542 ATOM 1314 CB SER 1 179 40.146 -8.952 119.575 1.00 3.29 2MCG1543 ATOM 1315 OG SER 1 179 39.726 -7.629 119.541 1.00 3.86 2MCG1544 ATOM 1316 N SER 1 180 37.945 -10.720 118.959 1.00 3.07 2MCG1545 ATOM 1317 CA SER 1 180 36.499 -10.994 118.807 1.00 3.41 2MCG1546 ATOM 1318 C SER 1 180 35.902 -10.440 120.136 1.00 3.44 2MCG1547 ATOM 1319 O SER 1 180 36.652 -10.085 121.079 1.00 3.55 2MCG1548 ATOM 1320 CB SER 1 180 35.999 -12.314 118.409 1.00 3.33 2MCG1549 ATOM 1321 OG SER 1 180 36.487 -13.419 119.043 1.00 4.21 2MCG1550 ATOM 1322 N TYR 1 181 34.573 -10.394 120.002 1.00 3.26 2MCG1551 ATOM 1323 CA TYR 1 181 33.854 -9.789 121.158 1.00 3.01 2MCG1552 ATOM 1324 C TYR 1 181 32.449 -10.332 121.183 1.00 2.92 2MCG1553 ATOM 1325 O TYR 1 181 31.900 -10.599 120.108 1.00 3.35 2MCG1554 ATOM 1326 CB TYR 1 181 34.092 -8.317 121.000 1.00 2.44 2MCG1555 ATOM 1327 CG TYR 1 181 33.191 -7.478 120.143 1.00 2.08 2MCG1556 ATOM 1328 CD1 TYR 1 181 31.804 -7.457 120.301 1.00 2.00 2MCG1557 ATOM 1329 CD2 TYR 1 181 33.746 -6.611 119.197 1.00 2.00 2MCG1558 ATOM 1330 CE1 TYR 1 181 30.997 -6.638 119.552 1.00 2.00 2MCG1559 ATOM 1331 CE2 TYR 1 181 32.957 -5.780 118.426 1.00 2.25 2MCG1560 ATOM 1332 CZ TYR 1 181 31.574 -5.807 118.606 1.00 2.46 2MCG1561 ATOM 1333 OH TYR 1 181 30.832 -4.953 117.792 1.00 3.04 2MCG1562 ATOM 1334 N LEU 1 182 31.954 -10.502 122.397 1.00 2.72 2MCG1563 ATOM 1335 CA LEU 1 182 30.570 -11.010 122.534 1.00 2.75 2MCG1564 ATOM 1336 C LEU 1 182 29.849 -9.995 123.363 1.00 3.14 2MCG1565 ATOM 1337 O LEU 1 182 30.405 -9.805 124.486 1.00 3.28 2MCG1566 ATOM 1338 CB LEU 1 182 30.734 -12.371 123.216 1.00 2.69 2MCG1567 ATOM 1339 CG LEU 1 182 29.677 -13.395 122.850 1.00 2.27 2MCG1568 ATOM 1340 CD1 LEU 1 182 29.355 -14.339 123.984 1.00 2.82 2MCG1569 ATOM 1341 CD2 LEU 1 182 28.441 -12.548 122.542 1.00 3.04 2MCG1570 ATOM 1342 N SER 1 183 28.738 -9.457 122.911 1.00 3.66 2MCG1571 ATOM 1343 CA SER 1 183 28.014 -8.475 123.813 1.00 3.80 2MCG1572 ATOM 1344 C SER 1 183 26.732 -9.115 124.352 1.00 3.88 2MCG1573 ATOM 1345 O SER 1 183 25.935 -9.592 123.529 1.00 3.52 2MCG1574 ATOM 1346 CB SER 1 183 27.645 -7.251 122.990 1.00 3.36 2MCG1575 ATOM 1347 OG SER 1 183 26.634 -7.829 122.107 1.00 3.66 2MCG1576 ATOM 1348 N LEU 1 184 26.573 -9.117 125.672 1.00 4.05 2MCG1577 ATOM 1349 CA LEU 1 184 25.389 -9.735 126.280 1.00 4.55 2MCG1578 ATOM 1350 C LEU 1 184 24.766 -8.653 127.196 1.00 4.92 2MCG1579 ATOM 1351 O LEU 1 184 25.344 -7.594 127.211 1.00 5.01 2MCG1580 ATOM 1352 CB LEU 1 184 25.743 -10.858 127.247 1.00 4.22 2MCG1581 ATOM 1353 CG LEU 1 184 26.615 -12.026 127.005 1.00 4.19 2MCG1582 ATOM 1354 CD1 LEU 1 184 26.555 -12.459 125.542 1.00 3.65 2MCG1583 ATOM 1355 CD2 LEU 1 184 28.065 -11.689 127.438 1.00 3.81 2MCG1584 ATOM 1356 N THR 1 185 23.750 -9.077 127.899 1.00 5.49 2MCG1585 ATOM 1357 CA THR 1 185 23.273 -8.282 129.052 1.00 6.42 2MCG1586 ATOM 1358 C THR 1 185 23.898 -8.924 130.310 1.00 7.00 2MCG1587 ATOM 1359 O THR 1 185 24.228 -10.129 130.329 1.00 7.10 2MCG1588 ATOM 1360 CB THR 1 185 21.719 -8.316 129.135 1.00 6.50 2MCG1589 ATOM 1361 OG1 THR 1 185 21.368 -9.103 130.336 1.00 7.14 2MCG1590 ATOM 1362 CG2 THR 1 185 21.125 -8.907 127.860 1.00 6.71 2MCG1591 ATOM 1363 N PRO 1 186 24.026 -8.105 131.331 1.00 7.43 2MCG1592 ATOM 1364 CA PRO 1 186 24.620 -8.519 132.619 1.00 7.61 2MCG1593 ATOM 1365 C PRO 1 186 23.834 -9.733 133.073 1.00 7.91 2MCG1594 ATOM 1366 O PRO 1 186 24.454 -10.744 133.368 1.00 7.67 2MCG1595 ATOM 1367 CB PRO 1 186 24.596 -7.284 133.469 1.00 7.70 2MCG1596 ATOM 1368 CG PRO 1 186 24.583 -6.139 132.420 1.00 7.62 2MCG1597 ATOM 1369 CD PRO 1 186 23.539 -6.705 131.415 1.00 7.52 2MCG1598 ATOM 1370 N GLU 1 187 22.519 -9.592 133.091 1.00 8.38 2MCG1599 ATOM 1371 CA GLU 1 187 21.636 -10.756 133.333 1.00 8.88 2MCG1600 ATOM 1372 C GLU 1 187 22.259 -11.964 132.599 1.00 8.48 2MCG1601 ATOM 1373 O GLU 1 187 22.731 -12.904 133.272 1.00 8.56 2MCG1602 ATOM 1374 CB GLU 1 187 20.235 -10.614 132.798 1.00 10.69 2MCG1603 ATOM 1375 CG GLU 1 187 19.210 -9.670 133.212 1.00 13.03 2MCG1604 ATOM 1376 CD GLU 1 187 18.139 -9.710 134.222 1.00 14.17 2MCG1605 ATOM 1377 OE1 GLU 1 187 17.222 -8.825 134.220 1.00 14.96 2MCG1606 ATOM 1378 OE2 GLU 1 187 18.157 -10.619 135.103 1.00 14.84 2MCG1607 ATOM 1379 N GLN 1 188 22.284 -11.911 131.290 1.00 8.15 2MCG1608 ATOM 1380 CA GLN 1 188 22.750 -12.925 130.398 1.00 7.75 2MCG1609 ATOM 1381 C GLN 1 188 24.164 -13.419 130.716 1.00 7.32 2MCG1610 ATOM 1382 O GLN 1 188 24.487 -14.527 130.253 1.00 7.15 2MCG1611 ATOM 1383 CB GLN 1 188 22.895 -12.549 128.916 1.00 8.86 2MCG1612 ATOM 1384 CG GLN 1 188 21.751 -12.455 127.990 1.00 10.45 2MCG1613 ATOM 1385 CD GLN 1 188 22.074 -12.595 126.488 1.00 10.92 2MCG1614 ATOM 1386 OE1 GLN 1 188 22.992 -11.967 125.962 1.00 11.03 2MCG1615 ATOM 1387 NE2 GLN 1 188 21.272 -13.451 125.823 1.00 11.10 2MCG1616 ATOM 1388 N TRP 1 189 24.944 -12.552 131.294 1.00 6.97 2MCG1617 ATOM 1389 CA TRP 1 189 26.318 -12.943 131.725 1.00 6.50 2MCG1618 ATOM 1390 C TRP 1 189 26.163 -13.685 133.037 1.00 6.61 2MCG1619 ATOM 1391 O TRP 1 189 26.793 -14.755 133.182 1.00 6.67 2MCG1620 ATOM 1392 CB TRP 1 189 27.238 -11.769 131.626 1.00 5.19 2MCG1621 ATOM 1393 CG TRP 1 189 28.439 -11.702 132.465 1.00 3.91 2MCG1622 ATOM 1394 CD1 TRP 1 189 28.583 -10.937 133.603 1.00 3.94 2MCG1623 ATOM 1395 CD2 TRP 1 189 29.669 -12.404 132.296 1.00 3.62 2MCG1624 ATOM 1396 NE1 TRP 1 189 29.819 -11.142 134.168 1.00 3.42 2MCG1625 ATOM 1397 CE2 TRP 1 189 30.505 -12.031 133.402 1.00 3.63 2MCG1626 ATOM 1398 CE3 TRP 1 189 30.154 -13.296 131.368 1.00 3.03 2MCG1627 ATOM 1399 CZ2 TRP 1 189 31.804 -12.540 133.554 1.00 3.31 2MCG1628 ATOM 1400 CZ3 TRP 1 189 31.414 -13.829 131.532 1.00 2.94 2MCG1629 ATOM 1401 CH2 TRP 1 189 32.228 -13.447 132.601 1.00 3.28 2MCG1630 ATOM 1402 N LYS 1 190 25.300 -13.193 133.898 1.00 6.88 2MCG1631 ATOM 1403 CA LYS 1 190 25.191 -13.751 135.272 1.00 7.41 2MCG1632 ATOM 1404 C LYS 1 190 24.521 -15.119 135.183 1.00 7.64 2MCG1633 ATOM 1405 O LYS 1 190 24.729 -15.941 136.120 1.00 7.50 2MCG1634 ATOM 1406 CB LYS 1 190 24.891 -12.853 136.367 1.00 7.42 2MCG1635 ATOM 1407 CG LYS 1 190 24.267 -11.560 136.566 1.00 7.86 2MCG1636 ATOM 1408 CD LYS 1 190 24.948 -10.431 137.293 1.00 7.58 2MCG1637 ATOM 1409 CE LYS 1 190 25.848 -10.760 138.462 1.00 8.08 2MCG1638 ATOM 1410 NZ LYS 1 190 26.092 -9.522 139.302 1.00 7.25 2MCG1639 ATOM 1411 N SER 1 191 23.883 -15.356 134.041 1.00 7.88 2MCG1640 ATOM 1412 CA SER 1 191 23.185 -16.672 133.878 1.00 8.32 2MCG1641 ATOM 1413 C SER 1 191 24.121 -17.826 133.569 1.00 8.22 2MCG1642 ATOM 1414 O SER 1 191 24.213 -18.743 134.473 1.00 8.44 2MCG1643 ATOM 1415 CB SER 1 191 21.988 -16.504 132.980 1.00 8.79 2MCG1644 ATOM 1416 OG SER 1 191 22.173 -17.039 131.677 1.00 10.30 2MCG1645 ATOM 1417 N HIS 1 192 24.803 -17.870 132.437 1.00 7.90 2MCG1646 ATOM 1418 CA HIS 1 192 25.770 -18.990 132.218 1.00 7.45 2MCG1647 ATOM 1419 C HIS 1 192 26.730 -19.201 133.368 1.00 7.08 2MCG1648 ATOM 1420 O HIS 1 192 26.865 -18.462 134.383 1.00 6.91 2MCG1649 ATOM 1421 CB HIS 1 192 26.457 -18.747 130.840 1.00 7.77 2MCG1650 ATOM 1422 CG HIS 1 192 25.250 -18.470 129.948 1.00 7.84 2MCG1651 ATOM 1423 ND1 HIS 1 192 24.546 -17.288 130.089 1.00 7.93 2MCG1652 ATOM 1424 CD2 HIS 1 192 24.622 -19.222 129.052 1.00 7.88 2MCG1653 ATOM 1425 CE1 HIS 1 192 23.535 -17.293 129.243 1.00 7.96 2MCG1654 ATOM 1426 NE2 HIS 1 192 23.559 -18.453 128.596 1.00 8.37 2MCG1655 ATOM 1427 N ARG 1 193 27.492 -20.281 133.227 1.00 6.58 2MCG1656 ATOM 1428 CA ARG 1 193 28.467 -20.783 134.188 1.00 6.13 2MCG1657 ATOM 1429 C ARG 1 193 29.840 -20.321 133.738 1.00 5.85 2MCG1658 ATOM 1430 O ARG 1 193 30.656 -19.991 134.618 1.00 5.67 2MCG1659 ATOM 1431 CB ARG 1 193 28.459 -22.266 134.458 1.00 7.06 2MCG1660 ATOM 1432 CG ARG 1 193 27.477 -22.652 135.635 1.00 8.96 2MCG1661 ATOM 1433 CD ARG 1 193 26.140 -23.070 134.878 1.00 9.73 2MCG1662 ATOM 1434 NE ARG 1 193 26.748 -23.922 133.816 1.00 10.29 2MCG1663 ATOM 1435 CZ ARG 1 193 26.776 -25.228 133.891 1.00 10.49 2MCG1664 ATOM 1436 NH1 ARG 1 193 26.122 -25.985 134.737 1.00 10.76 2MCG1665 ATOM 1437 NH2 ARG 1 193 27.881 -25.761 133.281 1.00 11.03 2MCG1666 ATOM 1438 N SER 1 194 30.020 -20.217 132.417 1.00 5.18 2MCG1667 ATOM 1439 CA SER 1 194 31.355 -19.827 131.894 1.00 4.40 2MCG1668 ATOM 1440 C SER 1 194 31.293 -19.489 130.422 1.00 4.11 2MCG1669 ATOM 1441 O SER 1 194 30.407 -20.080 129.728 1.00 4.30 2MCG1670 ATOM 1442 CB SER 1 194 32.213 -21.102 132.015 1.00 3.90 2MCG1671 ATOM 1443 OG SER 1 194 31.415 -22.062 131.273 1.00 3.64 2MCG1672 ATOM 1444 N TYR 1 195 32.203 -18.618 129.994 1.00 3.65 2MCG1673 ATOM 1445 CA TYR 1 195 32.235 -18.318 128.533 1.00 2.81 2MCG1674 ATOM 1446 C TYR 1 195 33.651 -18.695 128.078 1.00 2.42 2MCG1675 ATOM 1447 O TYR 1 195 34.579 -18.589 128.847 1.00 2.06 2MCG1676 ATOM 1448 CB TYR 1 195 31.791 -16.961 128.152 1.00 3.04 2MCG1677 ATOM 1449 CG TYR 1 195 30.322 -16.614 128.232 1.00 3.11 2MCG1678 ATOM 1450 CD1 TYR 1 195 29.757 -16.219 129.438 1.00 2.69 2MCG1679 ATOM 1451 CD2 TYR 1 195 29.499 -16.656 127.092 1.00 2.82 2MCG1680 ATOM 1452 CE1 TYR 1 195 28.393 -15.914 129.520 1.00 2.94 2MCG1681 ATOM 1453 CE2 TYR 1 195 28.151 -16.345 127.176 1.00 2.92 2MCG1682 ATOM 1454 CZ TYR 1 195 27.603 -15.985 128.394 1.00 2.90 2MCG1683 ATOM 1455 OH TYR 1 195 26.268 -15.665 128.466 1.00 4.18 2MCG1684 ATOM 1456 N SER 1 196 33.655 -19.122 126.799 1.00 2.20 2MCG1685 ATOM 1457 CA SER 1 196 34.871 -19.646 126.194 1.00 2.00 2MCG1686 ATOM 1458 C SER 1 196 35.149 -19.002 124.826 1.00 2.00 2MCG1687 ATOM 1459 O SER 1 196 34.235 -18.978 124.034 1.00 2.00 2MCG1688 ATOM 1460 CB SER 1 196 34.863 -21.118 125.836 1.00 2.00 2MCG1689 ATOM 1461 OG SER 1 196 35.141 -22.011 126.804 1.00 2.00 2MCG1690 ATOM 1462 N CYS 1 197 36.386 -18.644 124.696 1.00 2.00 2MCG1691 ATOM 1463 CA CYS 1 197 36.844 -18.161 123.365 1.00 2.00 2MCG1692 ATOM 1464 C CYS 1 197 37.820 -19.210 122.846 1.00 2.24 2MCG1693 ATOM 1465 O CYS 1 197 38.904 -19.409 123.464 1.00 2.38 2MCG1694 ATOM 1466 CB CYS 1 197 37.455 -16.787 123.488 1.00 2.13 2MCG1695 ATOM 1467 SG CYS 1 197 38.148 -16.240 121.930 1.00 2.00 2MCG1696 ATOM 1468 N GLN 1 198 37.434 -19.878 121.792 1.00 2.43 2MCG1697 ATOM 1469 CA GLN 1 198 38.333 -20.868 121.125 1.00 2.86 2MCG1698 ATOM 1470 C GLN 1 198 38.897 -20.245 119.859 1.00 2.88 2MCG1699 ATOM 1471 O GLN 1 198 38.210 -19.485 119.108 1.00 2.78 2MCG1700 ATOM 1472 CB GLN 1 198 37.608 -22.197 121.108 1.00 3.61 2MCG1701 ATOM 1473 CG GLN 1 198 38.091 -23.128 119.980 1.00 4.93 2MCG1702 ATOM 1474 CD GLN 1 198 37.223 -24.364 120.024 1.00 5.46 2MCG1703 ATOM 1475 OE1 GLN 1 198 37.029 -24.930 121.112 1.00 6.50 2MCG1704 ATOM 1476 NE2 GLN 1 198 36.676 -24.665 118.896 1.00 5.91 2MCG1705 ATOM 1477 N VAL 1 199 40.206 -20.468 119.638 1.00 2.77 2MCG1706 ATOM 1478 CA VAL 1 199 40.900 -19.907 118.457 1.00 2.88 2MCG1707 ATOM 1479 C VAL 1 199 41.552 -21.029 117.691 1.00 3.00 2MCG1708 ATOM 1480 O VAL 1 199 42.181 -21.824 118.418 1.00 3.17 2MCG1709 ATOM 1481 CB VAL 1 199 41.935 -18.870 118.941 1.00 2.98 2MCG1710 ATOM 1482 CG1 VAL 1 199 42.643 -18.152 117.779 1.00 3.08 2MCG1711 ATOM 1483 CG2 VAL 1 199 41.391 -17.822 119.872 1.00 2.76 2MCG1712 ATOM 1484 N THR 1 200 41.477 -21.109 116.372 1.00 3.20 2MCG1713 ATOM 1485 CA THR 1 200 42.145 -22.197 115.650 1.00 3.21 2MCG1714 ATOM 1486 C THR 1 200 43.234 -21.742 114.698 1.00 3.34 2MCG1715 ATOM 1487 O THR 1 200 42.857 -20.798 113.923 1.00 3.56 2MCG1716 ATOM 1488 CB THR 1 200 41.200 -23.012 114.663 1.00 2.81 2MCG1717 ATOM 1489 OG1 THR 1 200 39.996 -23.233 115.407 1.00 3.30 2MCG1718 ATOM 1490 CG2 THR 1 200 41.877 -24.233 114.096 1.00 2.16 2MCG1719 ATOM 1491 N HIS 1 201 44.367 -22.456 114.715 1.00 3.49 2MCG1720 ATOM 1492 CA HIS 1 201 45.380 -21.991 113.721 1.00 3.57 2MCG1721 ATOM 1493 C HIS 1 201 46.479 -22.838 113.247 1.00 3.82 2MCG1722 ATOM 1494 O HIS 1 201 47.570 -22.637 113.854 1.00 4.22 2MCG1723 ATOM 1495 CB HIS 1 201 46.004 -20.698 114.258 1.00 2.56 2MCG1724 ATOM 1496 CG HIS 1 201 47.168 -20.082 113.572 1.00 2.18 2MCG1725 ATOM 1497 ND1 HIS 1 201 47.124 -19.138 112.615 1.00 2.00 2MCG1726 ATOM 1498 CD2 HIS 1 201 48.518 -20.234 113.862 1.00 2.10 2MCG1727 ATOM 1499 CE1 HIS 1 201 48.342 -18.734 112.310 1.00 2.00 2MCG1728 ATOM 1500 NE2 HIS 1 201 49.198 -19.408 113.031 1.00 2.00 2MCG1729 ATOM 1501 N GLU 1 202 46.327 -23.561 112.155 1.00 4.30 2MCG1730 ATOM 1502 CA GLU 1 202 47.555 -24.440 111.763 1.00 4.55 2MCG1731 ATOM 1503 C GLU 1 202 47.580 -25.344 112.964 1.00 4.68 2MCG1732 ATOM 1504 O GLU 1 202 47.312 -24.751 114.072 1.00 4.94 2MCG1733 ATOM 1505 CB GLU 1 202 48.676 -23.471 111.776 1.00 4.55 2MCG1734 ATOM 1506 CG GLU 1 202 49.643 -23.123 110.690 1.00 4.53 2MCG1735 ATOM 1507 CD GLU 1 202 49.207 -23.220 109.274 1.00 4.23 2MCG1736 ATOM 1508 OE1 GLU 1 202 49.122 -22.288 108.488 1.00 4.53 2MCG1737 ATOM 1509 OE2 GLU 1 202 48.949 -24.389 108.975 1.00 4.23 2MCG1738 ATOM 1510 N GLY 1 203 47.706 -26.606 112.947 1.00 4.73 2MCG1739 ATOM 1511 CA GLY 1 203 47.728 -27.568 113.966 1.00 4.88 2MCG1740 ATOM 1512 C GLY 1 203 47.319 -27.458 115.394 1.00 4.82 2MCG1741 ATOM 1513 O GLY 1 203 47.330 -28.520 116.128 1.00 4.86 2MCG1742 ATOM 1514 N SER 1 204 46.933 -26.280 115.875 1.00 4.59 2MCG1743 ATOM 1515 CA SER 1 204 46.525 -26.018 117.240 1.00 4.21 2MCG1744 ATOM 1516 C SER 1 204 45.368 -25.104 117.535 1.00 4.08 2MCG1745 ATOM 1517 O SER 1 204 45.257 -24.039 116.885 1.00 4.03 2MCG1746 ATOM 1518 CB SER 1 204 47.744 -25.326 117.915 1.00 3.66 2MCG1747 ATOM 1519 OG SER 1 204 48.771 -26.295 117.905 1.00 3.38 2MCG1748 ATOM 1520 N THR 1 205 44.625 -25.446 118.587 1.00 4.04 2MCG1749 ATOM 1521 CA THR 1 205 43.454 -24.663 119.026 1.00 4.03 2MCG1750 ATOM 1522 C THR 1 205 43.329 -24.411 120.502 1.00 4.00 2MCG1751 ATOM 1523 O THR 1 205 42.867 -25.293 121.285 1.00 4.47 2MCG1752 ATOM 1524 CB THR 1 205 42.127 -25.363 118.483 1.00 4.48 2MCG1753 ATOM 1525 OG1 THR 1 205 42.158 -26.790 118.898 1.00 4.87 2MCG1754 ATOM 1526 CG2 THR 1 205 41.879 -25.350 116.976 1.00 4.01 2MCG1755 ATOM 1527 N VAL 1 206 43.619 -23.261 121.015 1.00 3.81 2MCG1756 ATOM 1528 CA VAL 1 206 43.496 -22.763 122.359 1.00 3.38 2MCG1757 ATOM 1529 C VAL 1 206 42.031 -22.399 122.635 1.00 3.47 2MCG1758 ATOM 1530 O VAL 1 206 41.315 -21.870 121.794 1.00 3.22 2MCG1759 ATOM 1531 CB VAL 1 206 44.260 -21.392 122.447 1.00 3.33 2MCG1760 ATOM 1532 CG1 VAL 1 206 44.345 -20.746 123.791 1.00 2.62 2MCG1761 ATOM 1533 CG2 VAL 1 206 45.610 -21.481 121.740 1.00 2.98 2MCG1762 ATOM 1534 N GLU 1 207 41.661 -22.644 123.882 1.00 3.69 2MCG1763 ATOM 1535 CA GLU 1 207 40.331 -22.305 124.434 1.00 3.48 2MCG1764 ATOM 1536 C GLU 1 207 40.418 -21.732 125.838 1.00 3.16 2MCG1765 ATOM 1537 O GLU 1 207 41.026 -22.476 126.689 1.00 3.30 2MCG1766 ATOM 1538 CB GLU 1 207 39.480 -23.557 124.540 1.00 3.88 2MCG1767 ATOM 1539 CG GLU 1 207 38.327 -23.472 125.540 1.00 5.16 2MCG1768 ATOM 1540 CD GLU 1 207 37.298 -24.505 125.189 1.00 5.91 2MCG1769 ATOM 1541 OE1 GLU 1 207 37.244 -25.651 125.609 1.00 6.79 2MCG1770 ATOM 1542 OE2 GLU 1 207 36.539 -24.041 124.293 1.00 7.11 2MCG1771 ATOM 1543 N LYS 1 208 39.872 -20.548 126.055 1.00 2.74 2MCG1772 ATOM 1544 CA LYS 1 208 40.008 -20.046 127.488 1.00 2.47 2MCG1773 ATOM 1545 C LYS 1 208 38.567 -19.886 128.016 1.00 2.30 2MCG1774 ATOM 1546 O LYS 1 208 37.664 -19.774 127.189 1.00 2.22 2MCG1775 ATOM 1547 CB LYS 1 208 40.742 -18.838 127.823 1.00 2.00 2MCG1776 ATOM 1548 CG LYS 1 208 41.901 -18.197 127.288 1.00 2.00 2MCG1777 ATOM 1549 CD LYS 1 208 43.071 -18.959 126.860 1.00 2.00 2MCG1778 ATOM 1550 CE LYS 1 208 44.239 -19.090 127.767 1.00 2.00 2MCG1779 ATOM 1551 NZ LYS 1 208 45.161 -17.935 127.721 1.00 2.00 2MCG1780 ATOM 1552 N THR 1 209 38.495 -19.885 129.323 1.00 2.44 2MCG1781 ATOM 1553 CA THR 1 209 37.253 -19.740 130.067 1.00 2.70 2MCG1782 ATOM 1554 C THR 1 209 37.307 -18.561 131.048 1.00 2.92 2MCG1783 ATOM 1555 O THR 1 209 38.303 -18.382 131.662 1.00 2.77 2MCG1784 ATOM 1556 CB THR 1 209 36.865 -20.991 130.974 1.00 2.00 2MCG1785 ATOM 1557 OG1 THR 1 209 38.119 -21.742 130.948 1.00 2.24 2MCG1786 ATOM 1558 CG2 THR 1 209 35.655 -21.778 130.600 1.00 2.00 2MCG1787 ATOM 1559 N VAL 1 210 36.207 -17.832 131.087 1.00 3.51 2MCG1788 ATOM 1560 CA VAL 1 210 35.936 -16.742 132.019 1.00 3.99 2MCG1789 ATOM 1561 C VAL 1 210 34.629 -17.258 132.708 1.00 4.99 2MCG1790 ATOM 1562 O VAL 1 210 33.847 -18.057 132.127 1.00 4.79 2MCG1791 ATOM 1563 CB VAL 1 210 35.760 -15.365 131.439 1.00 3.43 2MCG1792 ATOM 1564 CG1 VAL 1 210 36.754 -14.918 130.377 1.00 3.10 2MCG1793 ATOM 1565 CG2 VAL 1 210 34.386 -15.092 130.818 1.00 3.27 2MCG1794 ATOM 1566 N ALA 1 211 34.475 -16.851 133.926 1.00 5.94 2MCG1795 ATOM 1567 CA ALA 1 211 33.320 -17.145 134.776 1.00 7.30 2MCG1796 ATOM 1568 C ALA 1 211 32.791 -15.822 135.311 1.00 8.32 2MCG1797 ATOM 1569 O ALA 1 211 33.551 -14.810 135.265 1.00 8.70 2MCG1798 ATOM 1570 CB ALA 1 211 33.852 -18.020 135.926 1.00 6.48 2MCG1799 ATOM 1571 N PRO 1 212 31.580 -15.844 135.830 1.00 9.16 2MCG1800 ATOM 1572 CA PRO 1 212 30.998 -14.630 136.430 1.00 9.99 2MCG1801 ATOM 1573 C PRO 1 212 31.525 -14.595 137.871 1.00 11.00 2MCG1802 ATOM 1574 O PRO 1 212 31.946 -15.639 138.391 1.00 11.08 2MCG1803 ATOM 1575 CB PRO 1 212 29.518 -14.730 136.274 1.00 9.57 2MCG1804 ATOM 1576 CG PRO 1 212 29.240 -16.015 135.616 1.00 9.51 2MCG1805 ATOM 1577 CD PRO 1 212 30.546 -16.824 135.525 1.00 9.36 2MCG1806 ATOM 1578 N THR 1 213 31.451 -13.433 138.464 1.00 12.16 2MCG1807 ATOM 1579 CA THR 1 213 31.898 -13.072 139.771 1.00 13.41 2MCG1808 ATOM 1580 C THR 1 213 31.606 -11.653 140.191 1.00 14.25 2MCG1809 ATOM 1581 O THR 1 213 31.929 -10.744 139.332 1.00 14.67 2MCG1810 ATOM 1582 CB THR 1 213 33.520 -13.113 139.695 1.00 13.56 2MCG1811 ATOM 1583 OG1 THR 1 213 33.964 -14.166 140.605 1.00 14.08 2MCG1812 ATOM 1584 CG2 THR 1 213 34.159 -11.758 139.988 1.00 13.61 2MCG1813 ATOM 1585 N GLU 1 214 31.173 -11.358 141.383 1.00 15.18 2MCG1814 ATOM 1586 CA GLU 1 214 30.990 -9.987 141.855 1.00 16.26 2MCG1815 ATOM 1587 C GLU 1 214 32.308 -9.209 141.864 1.00 16.90 2MCG1816 ATOM 1588 O GLU 1 214 32.326 -8.010 141.552 1.00 16.98 2MCG1817 ATOM 1589 CB GLU 1 214 30.564 -9.812 143.327 1.00 16.26 2MCG1818 ATOM 1590 CG GLU 1 214 29.170 -10.455 143.448 1.00 17.04 2MCG1819 ATOM 1591 CD GLU 1 214 29.425 -11.912 142.963 1.00 17.54 2MCG1820 ATOM 1592 OE1 GLU 1 214 30.563 -12.344 143.197 1.00 17.24 2MCG1821 ATOM 1593 OE2 GLU 1 214 28.408 -12.359 142.398 1.00 17.71 2MCG1822 ATOM 1594 N CYS 1 215 33.301 -9.971 142.353 1.00 17.83 2MCG1823 ATOM 1595 CA CYS 1 215 34.653 -9.240 142.448 1.00 18.65 2MCG1824 ATOM 1596 C CYS 1 215 34.156 -8.090 143.338 1.00 19.01 2MCG1825 ATOM 1597 O CYS 1 215 34.707 -7.007 143.347 1.00 19.08 2MCG1826 ATOM 1598 CB CYS 1 215 34.889 -8.805 141.022 1.00 19.23 2MCG1827 ATOM 1599 SG CYS 1 215 35.645 -7.155 140.855 1.00 19.30 2MCG1828 ATOM 1600 N SER 1 216 32.999 -8.457 143.957 1.00 19.44 2MCG1829 ATOM 1601 CA SER 1 216 32.241 -7.499 144.738 1.00 20.10 2MCG1830 ATOM 1602 C SER 1 216 30.742 -7.551 144.894 1.00 20.31 2MCG1831 ATOM 1603 O SER 1 216 30.181 -8.059 145.913 1.00 20.34 2MCG1832 ATOM 1604 CB SER 1 216 32.563 -6.113 144.015 1.00 20.30 2MCG1833 ATOM 1605 OG SER 1 216 33.730 -5.614 144.669 1.00 21.04 2MCG1834 ATOM 1606 OXT SER 1 216 30.045 -6.938 144.007 1.00 21.28 2MCG1835 TER 1607 SER 1 216 2MCG1836 ATOM 1608 N PCA 2 1 42.583 -14.663 81.078 1.00 16.07 2MCG1837 ATOM 1609 CA PCA 2 1 42.166 -15.331 79.803 1.00 16.09 2MCG1838 ATOM 1610 C PCA 2 1 40.819 -14.679 79.511 1.00 16.09 2MCG1839 ATOM 1611 O PCA 2 1 39.751 -15.142 79.933 1.00 16.22 2MCG1840 ATOM 1612 CB PCA 2 1 42.155 -16.848 79.954 1.00 16.17 2MCG1841 ATOM 1613 CG PCA 2 1 43.013 -17.056 81.270 1.00 16.32 2MCG1842 ATOM 1614 CD PCA 2 1 42.720 -15.796 82.095 1.00 16.49 2MCG1843 ATOM 1615 OE PCA 2 1 42.330 -15.832 83.274 1.00 17.07 2MCG1844 ATOM 1616 N SER 2 2 40.929 -13.551 78.807 1.00 15.86 2MCG1845 ATOM 1617 CA SER 2 2 39.823 -12.657 78.522 1.00 15.56 2MCG1846 ATOM 1618 C SER 2 2 38.737 -12.727 79.617 1.00 15.16 2MCG1847 ATOM 1619 O SER 2 2 37.559 -13.059 79.277 1.00 15.47 2MCG1848 ATOM 1620 CB SER 2 2 39.228 -12.811 77.132 1.00 15.72 2MCG1849 ATOM 1621 OG SER 2 2 38.773 -11.510 76.691 1.00 16.03 2MCG1850 ATOM 1622 N ALA 2 3 39.131 -12.464 80.852 1.00 14.40 2MCG1851 ATOM 1623 CA ALA 2 3 38.102 -12.357 81.902 1.00 13.60 2MCG1852 ATOM 1624 C ALA 2 3 36.960 -11.553 81.277 1.00 13.33 2MCG1853 ATOM 1625 O ALA 2 3 37.253 -10.667 80.448 1.00 13.07 2MCG1854 ATOM 1626 CB ALA 2 3 38.710 -11.503 82.997 1.00 13.67 2MCG1855 ATOM 1627 N LEU 2 4 35.754 -11.831 81.696 1.00 13.02 2MCG1856 ATOM 1628 CA LEU 2 4 34.553 -11.028 81.320 1.00 12.54 2MCG1857 ATOM 1629 C LEU 2 4 34.813 -9.644 81.900 1.00 12.18 2MCG1858 ATOM 1630 O LEU 2 4 35.571 -9.698 82.924 1.00 12.43 2MCG1859 ATOM 1631 CB LEU 2 4 33.325 -11.669 81.971 1.00 12.69 2MCG1860 ATOM 1632 CG LEU 2 4 32.684 -12.902 81.393 1.00 12.70 2MCG1861 ATOM 1633 CD1 LEU 2 4 33.770 -13.833 80.859 1.00 12.89 2MCG1862 ATOM 1634 CD2 LEU 2 4 31.844 -13.633 82.443 1.00 12.83 2MCG1863 ATOM 1635 N THR 2 5 34.242 -8.580 81.437 1.00 11.70 2MCG1864 ATOM 1636 CA THR 2 5 34.678 -7.234 81.878 1.00 11.15 2MCG1865 ATOM 1637 C THR 2 5 33.634 -6.571 82.733 1.00 10.95 2MCG1866 ATOM 1638 O THR 2 5 32.477 -6.539 82.313 1.00 10.89 2MCG1867 ATOM 1639 CB THR 2 5 34.917 -6.338 80.591 1.00 11.04 2MCG1868 ATOM 1640 OG1 THR 2 5 33.843 -5.332 80.634 1.00 11.23 2MCG1869 ATOM 1641 CG2 THR 2 5 34.855 -7.163 79.318 1.00 10.96 2MCG1870 ATOM 1642 N GLN 2 6 34.049 -5.984 83.807 1.00 10.84 2MCG1871 ATOM 1643 CA GLN 2 6 33.183 -5.385 84.841 1.00 10.59 2MCG1872 ATOM 1644 C GLN 2 6 33.631 -3.980 85.224 1.00 10.31 2MCG1873 ATOM 1645 O GLN 2 6 34.745 -3.485 84.982 1.00 9.80 2MCG1874 ATOM 1646 CB GLN 2 6 33.144 -6.352 86.021 1.00 11.13 2MCG1875 ATOM 1647 CG GLN 2 6 31.828 -6.487 86.773 1.00 12.30 2MCG1876 ATOM 1648 CD GLN 2 6 31.752 -7.907 87.334 1.00 13.09 2MCG1877 ATOM 1649 OE1 GLN 2 6 32.575 -8.743 86.914 1.00 13.67 2MCG1878 ATOM 1650 NE2 GLN 2 6 30.822 -8.185 88.210 1.00 13.54 2MCG1879 ATOM 1651 N PRO 2 7 32.688 -3.298 85.878 1.00 10.35 2MCG1880 ATOM 1652 CA PRO 2 7 32.813 -1.880 86.300 1.00 10.21 2MCG1881 ATOM 1653 C PRO 2 7 33.454 -1.783 87.648 1.00 10.27 2MCG1882 ATOM 1654 O PRO 2 7 32.890 -2.394 88.609 1.00 10.23 2MCG1883 ATOM 1655 CB PRO 2 7 31.355 -1.425 86.388 1.00 10.28 2MCG1884 ATOM 1656 CG PRO 2 7 30.500 -2.671 86.269 1.00 10.37 2MCG1885 ATOM 1657 CD PRO 2 7 31.427 -3.853 86.453 1.00 10.26 2MCG1886 ATOM 1658 N PRO 2 8 34.510 -0.994 87.780 1.00 10.04 2MCG1887 ATOM 1659 CA PRO 2 8 35.319 -1.056 89.031 1.00 9.75 2MCG1888 ATOM 1660 C PRO 2 8 34.740 -0.234 90.130 1.00 9.73 2MCG1889 ATOM 1661 O PRO 2 8 35.565 0.268 90.931 1.00 10.12 2MCG1890 ATOM 1662 CB PRO 2 8 36.666 -0.531 88.581 1.00 9.74 2MCG1891 ATOM 1663 CG PRO 2 8 36.652 -0.541 87.072 1.00 9.81 2MCG1892 ATOM 1664 CD PRO 2 8 35.172 -0.279 86.707 1.00 9.92 2MCG1893 ATOM 1665 N SER 2 9 33.439 -0.095 90.217 1.00 9.58 2MCG1894 ATOM 1666 CA SER 2 9 32.820 0.857 91.188 1.00 9.33 2MCG1895 ATOM 1667 C SER 2 9 31.362 1.053 90.812 1.00 9.13 2MCG1896 ATOM 1668 O SER 2 9 30.974 0.935 89.626 1.00 9.42 2MCG1897 ATOM 1669 CB SER 2 9 33.706 2.080 91.156 1.00 9.86 2MCG1898 ATOM 1670 OG SER 2 9 33.341 3.353 91.511 1.00 10.12 2MCG1899 ATOM 1671 N ALA 2 10 30.545 1.353 91.788 1.00 8.77 2MCG1900 ATOM 1672 CA ALA 2 10 29.108 1.527 91.612 1.00 8.64 2MCG1901 ATOM 1673 C ALA 2 10 28.400 1.913 92.894 1.00 8.67 2MCG1902 ATOM 1674 O ALA 2 10 27.800 1.123 93.643 1.00 9.03 2MCG1903 ATOM 1675 CB ALA 2 10 28.598 0.249 90.944 1.00 7.85 2MCG1904 ATOM 1676 N SER 2 11 28.422 3.188 93.197 1.00 8.57 2MCG1905 ATOM 1677 CA SER 2 11 27.826 3.905 94.288 1.00 8.17 2MCG1906 ATOM 1678 C SER 2 11 26.328 3.960 94.056 1.00 8.38 2MCG1907 ATOM 1679 O SER 2 11 25.835 3.952 92.920 1.00 7.99 2MCG1908 ATOM 1680 CB SER 2 11 28.407 5.326 94.294 1.00 8.05 2MCG1909 ATOM 1681 OG SER 2 11 29.698 5.206 93.580 1.00 8.32 2MCG1910 ATOM 1682 N GLY 2 12 25.634 3.972 95.168 1.00 8.30 2MCG1911 ATOM 1683 CA GLY 2 12 24.144 4.050 95.214 1.00 8.56 2MCG1912 ATOM 1684 C GLY 2 12 23.903 4.640 96.620 1.00 8.77 2MCG1913 ATOM 1685 O GLY 2 12 24.949 4.774 97.302 1.00 8.57 2MCG1914 ATOM 1686 N SER 2 13 22.687 4.926 96.952 1.00 8.82 2MCG1915 ATOM 1687 CA SER 2 13 22.470 5.553 98.313 1.00 9.03 2MCG1916 ATOM 1688 C SER 2 13 21.280 4.848 98.869 1.00 9.02 2MCG1917 ATOM 1689 O SER 2 13 20.414 4.583 98.012 1.00 9.05 2MCG1918 ATOM 1690 CB SER 2 13 22.329 7.017 97.997 1.00 9.57 2MCG1919 ATOM 1691 OG SER 2 13 22.968 7.180 96.679 1.00 10.54 2MCG1920 ATOM 1692 N LEU 2 14 21.259 4.472 100.102 1.00 9.05 2MCG1921 ATOM 1693 CA LEU 2 14 20.083 3.779 100.695 1.00 9.33 2MCG1922 ATOM 1694 C LEU 2 14 18.886 4.052 99.804 1.00 9.32 2MCG1923 ATOM 1695 O LEU 2 14 18.696 5.221 99.412 1.00 9.57 2MCG1924 ATOM 1696 CB LEU 2 14 19.984 4.345 102.111 1.00 9.24 2MCG1925 ATOM 1697 CG LEU 2 14 21.143 4.042 103.046 1.00 9.64 2MCG1926 ATOM 1698 CD1 LEU 2 14 22.452 3.983 102.243 1.00 9.89 2MCG1927 ATOM 1699 CD2 LEU 2 14 21.240 5.096 104.156 1.00 9.11 2MCG1928 ATOM 1700 N GLY 2 15 18.093 3.037 99.548 1.00 9.49 2MCG1929 ATOM 1701 CA GLY 2 15 16.979 3.080 98.570 1.00 9.41 2MCG1930 ATOM 1702 C GLY 2 15 17.433 3.764 97.309 1.00 9.38 2MCG1931 ATOM 1703 O GLY 2 15 17.545 5.010 97.410 1.00 9.65 2MCG1932 ATOM 1704 N GLN 2 16 17.764 3.121 96.222 1.00 9.56 2MCG1933 ATOM 1705 CA GLN 2 16 18.165 3.742 94.976 1.00 9.50 2MCG1934 ATOM 1706 C GLN 2 16 18.437 2.816 93.820 1.00 9.42 2MCG1935 ATOM 1707 O GLN 2 16 18.549 3.387 92.692 1.00 9.58 2MCG1936 ATOM 1708 CB GLN 2 16 19.317 4.796 94.971 1.00 9.86 2MCG1937 ATOM 1709 CG GLN 2 16 18.771 6.158 94.571 1.00 10.34 2MCG1938 ATOM 1710 CD GLN 2 16 19.629 7.378 94.512 1.00 10.48 2MCG1939 ATOM 1711 OE1 GLN 2 16 19.446 8.376 95.266 1.00 9.99 2MCG1940 ATOM 1712 NE2 GLN 2 16 20.576 7.380 93.560 1.00 10.09 2MCG1941 ATOM 1713 N SER 2 17 18.515 1.530 94.023 1.00 9.51 2MCG1942 ATOM 1714 CA SER 2 17 18.725 0.633 92.831 1.00 9.26 2MCG1943 ATOM 1715 C SER 2 17 20.081 0.998 92.188 1.00 8.98 2MCG1944 ATOM 1716 O SER 2 17 20.556 2.138 92.279 1.00 8.66 2MCG1945 ATOM 1717 CB SER 2 17 17.647 0.885 91.786 1.00 9.16 2MCG1946 ATOM 1718 OG SER 2 17 16.601 1.675 92.305 1.00 9.04 2MCG1947 ATOM 1719 N VAL 2 18 20.590 -0.028 91.532 1.00 8.90 2MCG1948 ATOM 1720 CA VAL 2 18 21.929 0.083 90.887 1.00 8.65 2MCG1949 ATOM 1721 C VAL 2 18 22.106 -1.058 89.877 1.00 8.58 2MCG1950 ATOM 1722 O VAL 2 18 21.378 -2.076 89.892 1.00 8.42 2MCG1951 ATOM 1723 CB VAL 2 18 22.951 0.331 91.991 1.00 8.17 2MCG1952 ATOM 1724 CG1 VAL 2 18 23.929 -0.746 92.350 1.00 8.05 2MCG1953 ATOM 1725 CG2 VAL 2 18 23.680 1.654 91.703 1.00 8.34 2MCG1954 ATOM 1726 N THR 2 19 23.066 -0.796 88.981 1.00 8.57 2MCG1955 ATOM 1727 CA THR 2 19 23.319 -1.719 87.884 1.00 8.71 2MCG1956 ATOM 1728 C THR 2 19 24.727 -1.648 87.340 1.00 9.07 2MCG1957 ATOM 1729 O THR 2 19 25.381 -0.727 86.858 1.00 8.99 2MCG1958 ATOM 1730 CB THR 2 19 22.225 -1.613 86.787 1.00 8.77 2MCG1959 ATOM 1731 OG1 THR 2 19 21.012 -1.622 87.600 1.00 8.97 2MCG1960 ATOM 1732 CG2 THR 2 19 22.217 -2.751 85.763 1.00 9.08 2MCG1961 ATOM 1733 N ILE 2 20 25.234 -2.868 87.414 1.00 9.43 2MCG1962 ATOM 1734 CA ILE 2 20 26.586 -3.349 87.115 1.00 9.65 2MCG1963 ATOM 1735 C ILE 2 20 26.494 -4.267 85.897 1.00 9.69 2MCG1964 ATOM 1736 O ILE 2 20 25.674 -5.216 85.880 1.00 9.39 2MCG1965 ATOM 1737 CB ILE 2 20 27.013 -4.145 88.433 1.00 9.30 2MCG1966 ATOM 1738 CG1 ILE 2 20 27.146 -3.125 89.595 1.00 9.19 2MCG1967 ATOM 1739 CG2 ILE 2 20 28.236 -5.047 88.308 1.00 9.32 2MCG1968 ATOM 1740 CD1 ILE 2 20 27.024 -3.801 90.979 1.00 9.33 2MCG1969 ATOM 1741 N SER 2 21 27.372 -3.956 84.975 1.00 10.01 2MCG1970 ATOM 1742 CA SER 2 21 27.389 -4.776 83.694 1.00 10.47 2MCG1971 ATOM 1743 C SER 2 21 28.444 -5.858 83.822 1.00 10.27 2MCG1972 ATOM 1744 O SER 2 21 29.184 -5.909 84.830 1.00 10.33 2MCG1973 ATOM 1745 CB SER 2 21 27.620 -3.782 82.566 1.00 11.09 2MCG1974 ATOM 1746 OG SER 2 21 29.039 -3.637 82.311 1.00 12.62 2MCG1975 ATOM 1747 N CYS 2 22 28.537 -6.713 82.874 1.00 10.24 2MCG1976 ATOM 1748 CA CYS 2 22 29.510 -7.815 82.828 1.00 10.28 2MCG1977 ATOM 1749 C CYS 2 22 29.532 -8.242 81.355 1.00 10.48 2MCG1978 ATOM 1750 O CYS 2 22 28.771 -9.108 80.844 1.00 10.68 2MCG1979 ATOM 1751 CB CYS 2 22 29.202 -8.895 83.822 1.00 9.44 2MCG1980 ATOM 1752 SG CYS 2 22 29.630 -10.562 83.313 1.00 9.29 2MCG1981 ATOM 1753 N THR 2 23 30.436 -7.502 80.721 1.00 10.70 2MCG1982 ATOM 1754 CA THR 2 23 30.660 -7.700 79.249 1.00 10.59 2MCG1983 ATOM 1755 C THR 2 23 31.300 -9.050 79.082 1.00 10.67 2MCG1984 ATOM 1756 O THR 2 23 32.253 -9.448 79.744 1.00 10.61 2MCG1985 ATOM 1757 CB THR 2 23 31.381 -6.437 78.710 1.00 10.76 2MCG1986 ATOM 1758 OG1 THR 2 23 30.508 -5.347 79.236 1.00 10.26 2MCG1987 ATOM 1759 CG2 THR 2 23 31.625 -6.383 77.204 1.00 10.35 2MCG1988 ATOM 1760 N GLY 2 24 30.701 -9.790 78.186 1.00 10.97 2MCG1989 ATOM 1761 CA GLY 2 24 31.012 -11.140 77.756 1.00 11.08 2MCG1990 ATOM 1762 C GLY 2 24 31.161 -11.295 76.236 1.00 11.08 2MCG1991 ATOM 1763 O GLY 2 24 31.487 -10.346 75.509 1.00 11.17 2MCG1992 ATOM 1764 N THR 2 25 30.935 -12.512 75.749 1.00 11.03 2MCG1993 ATOM 1765 CA THR 2 25 31.085 -12.918 74.392 1.00 11.04 2MCG1994 ATOM 1766 C THR 2 25 29.980 -13.884 73.882 1.00 11.04 2MCG1995 ATOM 1767 O THR 2 25 29.169 -14.466 74.563 1.00 10.99 2MCG1996 ATOM 1768 CB THR 2 25 32.418 -13.668 73.932 1.00 10.77 2MCG1997 ATOM 1769 OG1 THR 2 25 33.559 -12.994 74.466 1.00 10.44 2MCG1998 ATOM 1770 CG2 THR 2 25 32.533 -13.711 72.382 1.00 10.74 2MCG1999 ATOM 1771 N SER 2 26 30.140 -14.002 72.560 1.00 11.23 2MCG2000 ATOM 1772 CA SER 2 26 29.230 -14.781 71.702 1.00 11.06 2MCG2001 ATOM 1773 C SER 2 26 29.461 -16.212 72.231 1.00 11.11 2MCG2002 ATOM 1774 O SER 2 26 28.593 -17.067 72.265 1.00 11.17 2MCG2003 ATOM 1775 CB SER 2 26 29.555 -14.550 70.248 1.00 11.03 2MCG2004 ATOM 1776 OG SER 2 26 30.051 -13.231 69.932 1.00 9.77 2MCG2005 ATOM 1777 N SER 2 27 30.673 -16.363 72.726 1.00 11.01 2MCG2006 ATOM 1778 CA SER 2 27 31.246 -17.573 73.265 1.00 11.04 2MCG2007 ATOM 1779 C SER 2 27 31.320 -17.680 74.750 1.00 11.17 2MCG2008 ATOM 1780 O SER 2 27 31.555 -18.799 75.228 1.00 11.15 2MCG2009 ATOM 1781 CB SER 2 27 32.663 -17.709 72.657 1.00 11.46 2MCG2010 ATOM 1782 OG SER 2 27 33.459 -18.673 73.285 1.00 12.16 2MCG2011 ATOM 1783 N ASP 2 28 31.286 -16.593 75.487 1.00 11.32 2MCG2012 ATOM 1784 CA ASP 2 28 31.253 -16.524 76.972 1.00 11.06 2MCG2013 ATOM 1785 C ASP 2 28 30.097 -15.560 77.236 1.00 10.80 2MCG2014 ATOM 1786 O ASP 2 28 30.430 -14.375 76.901 1.00 10.98 2MCG2015 ATOM 1787 CB ASP 2 28 32.543 -16.045 77.637 1.00 11.07 2MCG2016 ATOM 1788 CG ASP 2 28 32.839 -14.583 77.701 1.00 11.32 2MCG2017 ATOM 1789 OD1 ASP 2 28 31.940 -13.734 77.857 1.00 11.43 2MCG2018 ATOM 1790 OD2 ASP 2 28 34.008 -14.086 77.634 1.00 11.47 2MCG2019 ATOM 1791 N VAL 2 29 28.929 -15.934 77.597 1.00 10.34 2MCG2020 ATOM 1792 CA VAL 2 29 27.855 -14.935 77.836 1.00 9.91 2MCG2021 ATOM 1793 C VAL 2 29 26.786 -14.852 76.801 1.00 9.63 2MCG2022 ATOM 1794 O VAL 2 29 25.629 -14.651 77.366 1.00 9.62 2MCG2023 ATOM 1795 CB VAL 2 29 28.482 -13.604 78.312 1.00 9.62 2MCG2024 ATOM 1796 CG1 VAL 2 29 27.445 -12.551 78.686 1.00 9.54 2MCG2025 ATOM 1797 CG2 VAL 2 29 29.380 -13.797 79.548 1.00 9.61 2MCG2026 ATOM 1798 N GLY 2 30 26.898 -14.920 75.526 1.00 9.41 2MCG2027 ATOM 1799 CA GLY 2 30 25.652 -14.947 74.648 1.00 9.03 2MCG2028 ATOM 1800 C GLY 2 30 25.813 -16.272 73.888 1.00 9.16 2MCG2029 ATOM 1801 O GLY 2 30 25.863 -16.223 72.648 1.00 9.05 2MCG2030 ATOM 1802 N GLY 2 31 26.151 -17.297 74.615 1.00 8.97 2MCG2031 ATOM 1803 CA GLY 2 31 26.478 -18.604 74.024 1.00 9.17 2MCG2032 ATOM 1804 C GLY 2 31 25.674 -19.662 74.762 1.00 9.37 2MCG2033 ATOM 1805 O GLY 2 31 25.424 -20.772 74.247 1.00 9.69 2MCG2034 ATOM 1806 N TYR 2 32 25.332 -19.304 75.983 1.00 9.45 2MCG2035 ATOM 1807 CA TYR 2 32 24.560 -20.125 76.899 1.00 9.48 2MCG2036 ATOM 1808 C TYR 2 32 23.821 -19.110 77.773 1.00 9.28 2MCG2037 ATOM 1809 O TYR 2 32 23.695 -17.959 77.338 1.00 9.26 2MCG2038 ATOM 1810 CB TYR 2 32 25.386 -21.122 77.721 1.00 10.68 2MCG2039 ATOM 1811 CG TYR 2 32 26.689 -21.433 76.979 1.00 11.72 2MCG2040 ATOM 1812 CD1 TYR 2 32 27.617 -20.385 76.775 1.00 11.78 2MCG2041 ATOM 1813 CD2 TYR 2 32 26.992 -22.697 76.503 1.00 11.78 2MCG2042 ATOM 1814 CE1 TYR 2 32 28.790 -20.608 76.098 1.00 12.41 2MCG2043 ATOM 1815 CE2 TYR 2 32 28.181 -22.942 75.829 1.00 12.58 2MCG2044 ATOM 1816 CZ TYR 2 32 29.081 -21.901 75.626 1.00 12.83 2MCG2045 ATOM 1817 OH TYR 2 32 30.242 -22.156 74.931 1.00 13.63 2MCG2046 ATOM 1818 N ASN 2 33 23.409 -19.597 78.903 1.00 9.08 2MCG2047 ATOM 1819 CA ASN 2 33 22.516 -18.757 79.783 1.00 8.79 2MCG2048 ATOM 1820 C ASN 2 33 22.863 -19.254 81.175 1.00 8.52 2MCG2049 ATOM 1821 O ASN 2 33 22.057 -19.701 81.993 1.00 8.49 2MCG2050 ATOM 1822 CB ASN 2 33 21.141 -18.914 79.210 1.00 9.64 2MCG2051 ATOM 1823 CG ASN 2 33 20.809 -18.033 78.009 1.00 10.17 2MCG2052 ATOM 1824 OD1 ASN 2 33 21.535 -17.126 77.561 1.00 10.70 2MCG2053 ATOM 1825 ND2 ASN 2 33 19.604 -18.285 77.461 1.00 10.38 2MCG2054 ATOM 1826 N TYR 2 34 24.200 -19.202 81.374 1.00 8.09 2MCG2055 ATOM 1827 CA TYR 2 34 24.873 -19.623 82.599 1.00 7.34 2MCG2056 ATOM 1828 C TYR 2 34 25.848 -18.549 83.101 1.00 6.82 2MCG2057 ATOM 1829 O TYR 2 34 27.075 -18.710 83.053 1.00 6.57 2MCG2058 ATOM 1830 CB TYR 2 34 25.714 -20.889 82.413 1.00 7.61 2MCG2059 ATOM 1831 CG TYR 2 34 24.952 -22.030 81.815 1.00 7.88 2MCG2060 ATOM 1832 CD1 TYR 2 34 25.203 -22.456 80.519 1.00 7.78 2MCG2061 ATOM 1833 CD2 TYR 2 34 23.961 -22.682 82.564 1.00 7.90 2MCG2062 ATOM 1834 CE1 TYR 2 34 24.522 -23.550 79.967 1.00 8.02 2MCG2063 ATOM 1835 CE2 TYR 2 34 23.249 -23.762 82.019 1.00 8.24 2MCG2064 ATOM 1836 CZ TYR 2 34 23.549 -24.195 80.723 1.00 7.93 2MCG2065 ATOM 1837 OH TYR 2 34 22.838 -25.239 80.234 1.00 7.94 2MCG2066 ATOM 1838 N VAL 2 35 25.229 -17.486 83.510 1.00 6.46 2MCG2067 ATOM 1839 CA VAL 2 35 25.878 -16.336 84.164 1.00 6.05 2MCG2068 ATOM 1840 C VAL 2 35 25.413 -16.397 85.646 1.00 5.88 2MCG2069 ATOM 1841 O VAL 2 35 24.203 -16.412 85.960 1.00 5.59 2MCG2070 ATOM 1842 CB VAL 2 35 25.587 -15.031 83.410 1.00 5.78 2MCG2071 ATOM 1843 CG1 VAL 2 35 25.512 -13.755 84.242 1.00 5.29 2MCG2072 ATOM 1844 CG2 VAL 2 35 26.642 -14.864 82.309 1.00 5.44 2MCG2073 ATOM 1845 N SER 2 36 26.409 -16.519 86.484 1.00 5.54 2MCG2074 ATOM 1846 CA SER 2 36 26.208 -16.421 87.944 1.00 5.54 2MCG2075 ATOM 1847 C SER 2 36 26.824 -15.101 88.448 1.00 5.60 2MCG2076 ATOM 1848 O SER 2 36 27.864 -14.564 87.916 1.00 5.73 2MCG2077 ATOM 1849 CB SER 2 36 26.769 -17.647 88.609 1.00 5.18 2MCG2078 ATOM 1850 OG SER 2 36 25.955 -18.718 88.185 1.00 4.96 2MCG2079 ATOM 1851 N TRP 2 37 26.095 -14.566 89.412 1.00 5.61 2MCG2080 ATOM 1852 CA TRP 2 37 26.564 -13.334 90.089 1.00 5.55 2MCG2081 ATOM 1853 C TRP 2 37 26.896 -13.765 91.554 1.00 5.91 2MCG2082 ATOM 1854 O TRP 2 37 26.089 -14.411 92.240 1.00 5.99 2MCG2083 ATOM 1855 CB TRP 2 37 25.626 -12.230 89.985 1.00 4.55 2MCG2084 ATOM 1856 CG TRP 2 37 25.373 -11.600 88.676 1.00 4.37 2MCG2085 ATOM 1857 CD1 TRP 2 37 24.396 -11.925 87.758 1.00 4.65 2MCG2086 ATOM 1858 CD2 TRP 2 37 26.099 -10.508 88.094 1.00 3.92 2MCG2087 ATOM 1859 NE1 TRP 2 37 24.463 -11.098 86.661 1.00 4.52 2MCG2088 ATOM 1860 CE2 TRP 2 37 25.502 -10.229 86.858 1.00 4.34 2MCG2089 ATOM 1861 CE3 TRP 2 37 27.190 -9.778 88.507 1.00 3.89 2MCG2090 ATOM 1862 CZ2 TRP 2 37 25.957 -9.212 86.016 1.00 4.76 2MCG2091 ATOM 1863 CZ3 TRP 2 37 27.665 -8.784 87.700 1.00 4.30 2MCG2092 ATOM 1864 CH2 TRP 2 37 27.059 -8.484 86.475 1.00 4.57 2MCG2093 ATOM 1865 N TYR 2 38 28.135 -13.391 91.868 1.00 6.31 2MCG2094 ATOM 1866 CA TYR 2 38 28.625 -13.671 93.236 1.00 7.14 2MCG2095 ATOM 1867 C TYR 2 38 28.822 -12.320 93.980 1.00 7.46 2MCG2096 ATOM 1868 O TYR 2 38 29.107 -11.260 93.437 1.00 7.28 2MCG2097 ATOM 1869 CB TYR 2 38 29.803 -14.538 93.372 1.00 6.97 2MCG2098 ATOM 1870 CG TYR 2 38 29.827 -15.802 92.571 1.00 7.49 2MCG2099 ATOM 1871 CD1 TYR 2 38 29.543 -17.040 93.108 1.00 7.58 2MCG2100 ATOM 1872 CD2 TYR 2 38 30.207 -15.747 91.229 1.00 7.82 2MCG2101 ATOM 1873 CE1 TYR 2 38 29.597 -18.204 92.333 1.00 8.26 2MCG2102 ATOM 1874 CE2 TYR 2 38 30.276 -16.889 90.424 1.00 8.01 2MCG2103 ATOM 1875 CZ TYR 2 38 29.976 -18.109 90.987 1.00 7.90 2MCG2104 ATOM 1876 OH TYR 2 38 30.088 -19.228 90.215 1.00 8.51 2MCG2105 ATOM 1877 N GLN 2 39 28.597 -12.532 95.283 1.00 8.17 2MCG2106 ATOM 1878 CA GLN 2 39 28.703 -11.430 96.252 1.00 8.90 2MCG2107 ATOM 1879 C GLN 2 39 30.143 -11.230 96.666 1.00 9.00 2MCG2108 ATOM 1880 O GLN 2 39 30.885 -10.636 95.787 1.00 9.46 2MCG2109 ATOM 1881 CB GLN 2 39 27.671 -11.381 97.350 1.00 9.40 2MCG2110 ATOM 1882 CG GLN 2 39 26.575 -10.311 96.973 1.00 10.22 2MCG2111 ATOM 1883 CD GLN 2 39 26.008 -9.818 98.293 1.00 11.07 2MCG2112 ATOM 1884 OE1 GLN 2 39 26.748 -9.376 99.202 1.00 11.56 2MCG2113 ATOM 1885 NE2 GLN 2 39 24.709 -10.008 98.412 1.00 11.15 2MCG2114 ATOM 1886 N GLN 2 40 30.542 -11.391 97.852 1.00 9.11 2MCG2115 ATOM 1887 CA GLN 2 40 31.917 -11.204 98.309 1.00 9.04 2MCG2116 ATOM 1888 C GLN 2 40 31.767 -10.021 99.302 1.00 9.03 2MCG2117 ATOM 1889 O GLN 2 40 32.203 -8.951 98.934 1.00 8.98 2MCG2118 ATOM 1890 CB GLN 2 40 32.992 -10.793 97.311 1.00 8.93 2MCG2119 ATOM 1891 CG GLN 2 40 34.395 -11.004 97.921 1.00 9.25 2MCG2120 ATOM 1892 CD GLN 2 40 34.827 -12.463 97.910 1.00 9.41 2MCG2121 ATOM 1893 OE1 GLN 2 40 35.908 -12.879 97.413 1.00 8.56 2MCG2122 ATOM 1894 NE2 GLN 2 40 33.934 -13.297 98.466 1.00 9.36 2MCG2123 ATOM 1895 N HIS 2 41 31.122 -10.329 100.405 1.00 9.03 2MCG2124 ATOM 1896 CA HIS 2 41 31.028 -9.341 101.457 1.00 9.12 2MCG2125 ATOM 1897 C HIS 2 41 32.379 -8.808 101.862 1.00 9.40 2MCG2126 ATOM 1898 O HIS 2 41 32.320 -7.752 102.533 1.00 9.77 2MCG2127 ATOM 1899 CB HIS 2 41 30.379 -9.839 102.819 1.00 8.02 2MCG2128 ATOM 1900 CG HIS 2 41 29.129 -8.958 102.723 1.00 7.15 2MCG2129 ATOM 1901 ND1 HIS 2 41 29.299 -7.628 102.474 1.00 6.41 2MCG2130 ATOM 1902 CD2 HIS 2 41 27.827 -9.256 102.706 1.00 7.01 2MCG2131 ATOM 1903 CE1 HIS 2 41 28.062 -7.142 102.403 1.00 7.07 2MCG2132 ATOM 1904 NE2 HIS 2 41 27.153 -8.093 102.548 1.00 6.51 2MCG2133 ATOM 1905 N ALA 2 42 33.451 -9.520 101.626 1.00 9.46 2MCG2134 ATOM 1906 CA ALA 2 42 34.785 -9.095 101.914 1.00 9.55 2MCG2135 ATOM 1907 C ALA 2 42 35.455 -9.796 103.102 1.00 9.83 2MCG2136 ATOM 1908 O ALA 2 42 35.087 -9.760 104.277 1.00 9.86 2MCG2137 ATOM 1909 CB ALA 2 42 35.000 -7.623 102.178 1.00 9.25 2MCG2138 ATOM 1910 N GLY 2 43 36.593 -10.334 102.656 1.00 10.11 2MCG2139 ATOM 1911 CA GLY 2 43 37.459 -11.159 103.576 1.00 10.25 2MCG2140 ATOM 1912 C GLY 2 43 36.502 -12.307 103.998 1.00 10.19 2MCG2141 ATOM 1913 O GLY 2 43 36.465 -12.548 105.205 1.00 10.47 2MCG2142 ATOM 1914 N LYS 2 44 35.783 -12.830 102.979 1.00 9.88 2MCG2143 ATOM 1915 CA LYS 2 44 34.858 -13.925 103.264 1.00 9.41 2MCG2144 ATOM 1916 C LYS 2 44 34.645 -14.925 102.119 1.00 9.20 2MCG2145 ATOM 1917 O LYS 2 44 35.377 -15.082 101.163 1.00 8.80 2MCG2146 ATOM 1918 CB LYS 2 44 33.439 -13.409 103.556 1.00 9.20 2MCG2147 ATOM 1919 CG LYS 2 44 32.999 -13.827 104.989 1.00 9.08 2MCG2148 ATOM 1920 CD LYS 2 44 33.320 -12.632 105.864 1.00 8.62 2MCG2149 ATOM 1921 CE LYS 2 44 33.202 -12.822 107.331 1.00 8.75 2MCG2150 ATOM 1922 NZ LYS 2 44 34.367 -12.024 107.947 1.00 8.70 2MCG2151 ATOM 1923 N ALA 2 45 33.546 -15.646 102.262 1.00 9.14 2MCG2152 ATOM 1924 CA ALA 2 45 32.996 -16.578 101.295 1.00 9.11 2MCG2153 ATOM 1925 C ALA 2 45 32.405 -15.748 100.161 1.00 9.09 2MCG2154 ATOM 1926 O ALA 2 45 31.780 -14.737 100.479 1.00 9.15 2MCG2155 ATOM 1927 CB ALA 2 45 31.804 -17.293 101.920 1.00 9.79 2MCG2156 ATOM 1928 N PRO 2 46 32.564 -16.239 98.958 1.00 9.23 2MCG2157 ATOM 1929 CA PRO 2 46 31.987 -15.606 97.772 1.00 9.13 2MCG2158 ATOM 1930 C PRO 2 46 30.496 -15.400 97.915 1.00 9.36 2MCG2159 ATOM 1931 O PRO 2 46 30.027 -14.205 97.945 1.00 9.57 2MCG2160 ATOM 1932 CB PRO 2 46 32.353 -16.524 96.642 1.00 9.08 2MCG2161 ATOM 1933 CG PRO 2 46 33.537 -17.298 97.083 1.00 8.93 2MCG2162 ATOM 1934 CD PRO 2 46 33.473 -17.357 98.592 1.00 9.20 2MCG2163 ATOM 1935 N LYS 2 47 29.746 -16.495 97.958 1.00 9.18 2MCG2164 ATOM 1936 CA LYS 2 47 28.283 -16.430 98.057 1.00 9.17 2MCG2165 ATOM 1937 C LYS 2 47 27.665 -16.146 96.692 1.00 8.85 2MCG2166 ATOM 1938 O LYS 2 47 27.956 -15.062 96.203 1.00 8.71 2MCG2167 ATOM 1939 CB LYS 2 47 27.821 -15.300 98.990 1.00 9.81 2MCG2168 ATOM 1940 CG LYS 2 47 26.276 -15.229 99.116 1.00 10.69 2MCG2169 ATOM 1941 CD LYS 2 47 25.844 -13.757 99.059 1.00 11.79 2MCG2170 ATOM 1942 CE LYS 2 47 24.465 -13.459 99.646 1.00 11.91 2MCG2171 ATOM 1943 NZ LYS 2 47 24.671 -12.716 100.951 1.00 12.37 2MCG2172 ATOM 1944 N VAL 2 48 26.879 -17.047 96.170 1.00 8.76 2MCG2173 ATOM 1945 CA VAL 2 48 26.188 -16.881 94.872 1.00 8.71 2MCG2174 ATOM 1946 C VAL 2 48 24.823 -16.228 95.079 1.00 8.63 2MCG2175 ATOM 1947 O VAL 2 48 24.073 -16.760 95.945 1.00 8.70 2MCG2176 ATOM 1948 CB VAL 2 48 26.064 -18.261 94.168 1.00 8.58 2MCG2177 ATOM 1949 CG1 VAL 2 48 25.980 -18.072 92.667 1.00 9.17 2MCG2178 ATOM 1950 CG2 VAL 2 48 27.154 -19.277 94.454 1.00 8.46 2MCG2179 ATOM 1951 N ILE 2 49 24.501 -15.182 94.385 1.00 8.45 2MCG2180 ATOM 1952 CA ILE 2 49 23.203 -14.504 94.575 1.00 8.91 2MCG2181 ATOM 1953 C ILE 2 49 22.447 -14.415 93.272 1.00 9.12 2MCG2182 ATOM 1954 O ILE 2 49 21.904 -13.320 92.926 1.00 9.50 2MCG2183 ATOM 1955 CB ILE 2 49 23.428 -13.080 95.218 1.00 9.00 2MCG2184 ATOM 1956 CG1 ILE 2 49 24.362 -12.205 94.363 1.00 8.83 2MCG2185 ATOM 1957 CG2 ILE 2 49 23.922 -13.127 96.694 1.00 9.07 2MCG2186 ATOM 1958 CD1 ILE 2 49 24.071 -10.689 94.398 1.00 8.70 2MCG2187 ATOM 1959 N ILE 2 50 22.403 -15.505 92.530 1.00 9.28 2MCG2188 ATOM 1960 CA ILE 2 50 21.834 -15.485 91.160 1.00 9.24 2MCG2189 ATOM 1961 C ILE 2 50 22.637 -16.429 90.264 1.00 8.84 2MCG2190 ATOM 1962 O ILE 2 50 23.884 -16.270 90.193 1.00 8.26 2MCG2191 ATOM 1963 CB ILE 2 50 21.873 -14.026 90.570 1.00 9.80 2MCG2192 ATOM 1964 CG1 ILE 2 50 20.555 -13.753 89.806 1.00 10.19 2MCG2193 ATOM 1965 CG2 ILE 2 50 23.098 -13.873 89.632 1.00 10.07 2MCG2194 ATOM 1966 CD1 ILE 2 50 19.303 -13.749 90.728 1.00 9.96 2MCG2195 ATOM 1967 N TYR 2 51 21.871 -17.321 89.641 1.00 8.93 2MCG2196 ATOM 1968 CA TYR 2 51 22.523 -18.345 88.814 1.00 8.64 2MCG2197 ATOM 1969 C TYR 2 51 21.674 -18.534 87.557 1.00 8.84 2MCG2198 ATOM 1970 O TYR 2 51 20.508 -18.152 87.535 1.00 8.41 2MCG2199 ATOM 1971 CB TYR 2 51 22.711 -19.772 89.423 1.00 8.18 2MCG2200 ATOM 1972 CG TYR 2 51 21.494 -20.456 89.998 1.00 8.01 2MCG2201 ATOM 1973 CD1 TYR 2 51 21.266 -20.412 91.390 1.00 8.12 2MCG2202 ATOM 1974 CD2 TYR 2 51 20.553 -21.139 89.232 1.00 7.80 2MCG2203 ATOM 1975 CE1 TYR 2 51 20.121 -20.991 91.957 1.00 7.89 2MCG2204 ATOM 1976 CE2 TYR 2 51 19.441 -21.745 89.790 1.00 7.37 2MCG2205 ATOM 1977 CZ TYR 2 51 19.219 -21.663 91.145 1.00 7.46 2MCG2206 ATOM 1978 OH TYR 2 51 18.098 -22.213 91.703 1.00 7.19 2MCG2207 ATOM 1979 N GLU 2 52 22.367 -19.169 86.626 1.00 9.14 2MCG2208 ATOM 1980 CA GLU 2 52 21.621 -19.657 85.419 1.00 10.01 2MCG2209 ATOM 1981 C GLU 2 52 20.762 -18.569 84.821 1.00 10.48 2MCG2210 ATOM 1982 O GLU 2 52 19.734 -18.912 84.257 1.00 10.45 2MCG2211 ATOM 1983 CB GLU 2 52 20.614 -20.694 85.886 1.00 9.81 2MCG2212 ATOM 1984 CG GLU 2 52 20.813 -22.190 85.600 1.00 9.11 2MCG2213 ATOM 1985 CD GLU 2 52 19.385 -22.705 85.375 1.00 9.28 2MCG2214 ATOM 1986 OE1 GLU 2 52 18.630 -22.075 84.637 1.00 9.04 2MCG2215 ATOM 1987 OE2 GLU 2 52 19.174 -23.681 86.075 1.00 9.11 2MCG2216 ATOM 1988 N VAL 2 53 21.120 -17.326 85.059 1.00 11.17 2MCG2217 ATOM 1989 CA VAL 2 53 20.551 -16.137 84.518 1.00 11.78 2MCG2218 ATOM 1990 C VAL 2 53 19.809 -15.160 85.406 1.00 12.19 2MCG2219 ATOM 1991 O VAL 2 53 20.458 -14.100 85.715 1.00 12.13 2MCG2220 ATOM 1992 CB VAL 2 53 19.817 -16.462 83.187 1.00 11.67 2MCG2221 ATOM 1993 CG1 VAL 2 53 18.447 -17.048 83.311 1.00 11.98 2MCG2222 ATOM 1994 CG2 VAL 2 53 19.765 -15.173 82.376 1.00 12.28 2MCG2223 ATOM 1995 N ASN 2 54 18.580 -15.401 85.784 1.00 12.67 2MCG2224 ATOM 1996 CA ASN 2 54 17.815 -14.404 86.603 1.00 13.23 2MCG2225 ATOM 1997 C ASN 2 54 17.138 -15.003 87.843 1.00 13.48 2MCG2226 ATOM 1998 O ASN 2 54 16.092 -14.640 88.459 1.00 13.31 2MCG2227 ATOM 1999 CB ASN 2 54 16.908 -13.744 85.538 1.00 13.83 2MCG2228 ATOM 2000 CG ASN 2 54 16.010 -14.775 84.854 1.00 14.18 2MCG2229 ATOM 2001 OD1 ASN 2 54 16.459 -15.722 84.202 1.00 14.07 2MCG2230 ATOM 2002 ND2 ASN 2 54 14.702 -14.553 85.055 1.00 14.29 2MCG2231 ATOM 2003 N LYS 2 55 17.852 -15.989 88.358 1.00 13.73 2MCG2232 ATOM 2004 CA LYS 2 55 17.424 -16.976 89.353 1.00 13.92 2MCG2233 ATOM 2005 C LYS 2 55 18.060 -16.701 90.728 1.00 13.98 2MCG2234 ATOM 2006 O LYS 2 55 19.266 -16.873 90.985 1.00 13.16 2MCG2235 ATOM 2007 CB LYS 2 55 17.746 -18.368 88.855 1.00 14.45 2MCG2236 ATOM 2008 CG LYS 2 55 16.932 -19.276 88.052 1.00 14.63 2MCG2237 ATOM 2009 CD LYS 2 55 15.931 -20.207 88.715 1.00 14.98 2MCG2238 ATOM 2010 CE LYS 2 55 16.013 -21.631 88.174 1.00 15.18 2MCG2239 ATOM 2011 NZ LYS 2 55 15.966 -21.629 86.668 1.00 15.81 2MCG2240 ATOM 2012 N ARG 2 56 17.121 -16.266 91.593 1.00 14.12 2MCG2241 ATOM 2013 CA ARG 2 56 17.388 -15.836 92.937 1.00 14.41 2MCG2242 ATOM 2014 C ARG 2 56 17.199 -16.930 93.991 1.00 14.48 2MCG2243 ATOM 2015 O ARG 2 56 16.124 -17.037 94.593 1.00 14.43 2MCG2244 ATOM 2016 CB ARG 2 56 16.543 -14.638 93.400 1.00 14.92 2MCG2245 ATOM 2017 CG ARG 2 56 17.346 -13.334 93.444 1.00 15.38 2MCG2246 ATOM 2018 CD ARG 2 56 16.480 -12.173 93.223 1.00 16.44 2MCG2247 ATOM 2019 NE ARG 2 56 15.301 -12.285 92.385 1.00 17.10 2MCG2248 ATOM 2020 CZ ARG 2 56 14.017 -12.418 92.703 1.00 17.40 2MCG2249 ATOM 2021 NH1 ARG 2 56 13.484 -12.556 93.928 1.00 17.33 2MCG2250 ATOM 2022 NH2 ARG 2 56 13.131 -12.235 91.695 1.00 17.56 2MCG2251 ATOM 2023 N PRO 2 57 18.307 -17.619 94.231 1.00 14.54 2MCG2252 ATOM 2024 CA PRO 2 57 18.374 -18.733 95.151 1.00 14.67 2MCG2253 ATOM 2025 C PRO 2 57 17.504 -18.637 96.389 1.00 14.75 2MCG2254 ATOM 2026 O PRO 2 57 16.871 -17.626 96.662 1.00 14.60 2MCG2255 ATOM 2027 CB PRO 2 57 19.859 -18.762 95.614 1.00 14.54 2MCG2256 ATOM 2028 CG PRO 2 57 20.364 -17.377 95.259 1.00 14.44 2MCG2257 ATOM 2029 CD PRO 2 57 19.700 -17.132 93.900 1.00 14.45 2MCG2258 ATOM 2030 N SER 2 58 17.555 -19.727 97.135 1.00 14.97 2MCG2259 ATOM 2031 CA SER 2 58 16.894 -19.847 98.449 1.00 15.41 2MCG2260 ATOM 2032 C SER 2 58 17.423 -18.947 99.562 1.00 15.44 2MCG2261 ATOM 2033 O SER 2 58 18.414 -19.286 100.287 1.00 15.61 2MCG2262 ATOM 2034 CB SER 2 58 17.075 -21.319 98.876 1.00 15.59 2MCG2263 ATOM 2035 OG SER 2 58 16.043 -22.136 98.389 1.00 16.50 2MCG2264 ATOM 2036 N GLY 2 59 16.776 -17.796 99.748 1.00 15.36 2MCG2265 ATOM 2037 CA GLY 2 59 17.108 -16.832 100.788 1.00 14.97 2MCG2266 ATOM 2038 C GLY 2 59 18.044 -15.711 100.414 1.00 14.86 2MCG2267 ATOM 2039 O GLY 2 59 19.099 -15.520 101.001 1.00 14.56 2MCG2268 ATOM 2040 N VAL 2 60 17.718 -14.963 99.410 1.00 14.76 2MCG2269 ATOM 2041 CA VAL 2 60 18.303 -13.772 98.865 1.00 14.89 2MCG2270 ATOM 2042 C VAL 2 60 16.945 -12.967 98.739 1.00 15.08 2MCG2271 ATOM 2043 O VAL 2 60 15.966 -13.717 98.769 1.00 15.06 2MCG2272 ATOM 2044 CB VAL 2 60 18.867 -13.817 97.456 1.00 14.91 2MCG2273 ATOM 2045 CG1 VAL 2 60 20.032 -14.720 97.138 1.00 14.84 2MCG2274 ATOM 2046 CG2 VAL 2 60 17.653 -14.068 96.530 1.00 14.90 2MCG2275 ATOM 2047 N PRO 2 61 17.077 -11.674 98.559 1.00 15.16 2MCG2276 ATOM 2048 CA PRO 2 61 15.862 -10.873 98.655 1.00 15.05 2MCG2277 ATOM 2049 C PRO 2 61 15.335 -10.553 97.274 1.00 15.07 2MCG2278 ATOM 2050 O PRO 2 61 16.100 -10.411 96.313 1.00 15.03 2MCG2279 ATOM 2051 CB PRO 2 61 16.228 -9.545 99.304 1.00 15.09 2MCG2280 ATOM 2052 CG PRO 2 61 17.684 -9.445 98.845 1.00 15.24 2MCG2281 ATOM 2053 CD PRO 2 61 18.229 -10.887 99.114 1.00 15.13 2MCG2282 ATOM 2054 N ASP 2 62 14.031 -10.396 97.296 1.00 15.05 2MCG2283 ATOM 2055 CA ASP 2 62 13.201 -10.083 96.174 1.00 14.81 2MCG2284 ATOM 2056 C ASP 2 62 13.785 -9.038 95.237 1.00 14.51 2MCG2285 ATOM 2057 O ASP 2 62 13.305 -8.872 94.106 1.00 14.66 2MCG2286 ATOM 2058 CB ASP 2 62 11.842 -9.504 96.746 1.00 15.53 2MCG2287 ATOM 2059 CG ASP 2 62 11.160 -9.177 95.400 1.00 16.10 2MCG2288 ATOM 2060 OD1 ASP 2 62 10.896 -8.100 94.932 1.00 16.22 2MCG2289 ATOM 2061 OD2 ASP 2 62 11.074 -10.292 94.777 1.00 17.12 2MCG2290 ATOM 2062 N ARG 2 63 14.820 -8.398 95.685 1.00 14.18 2MCG2291 ATOM 2063 CA ARG 2 63 15.472 -7.268 95.054 1.00 13.98 2MCG2292 ATOM 2064 C ARG 2 63 16.755 -7.429 94.288 1.00 13.74 2MCG2293 ATOM 2065 O ARG 2 63 17.232 -6.372 93.714 1.00 13.50 2MCG2294 ATOM 2066 CB ARG 2 63 15.691 -6.262 96.248 1.00 14.75 2MCG2295 ATOM 2067 CG ARG 2 63 14.622 -6.430 97.332 1.00 15.49 2MCG2296 ATOM 2068 CD ARG 2 63 13.267 -6.817 96.845 1.00 15.50 2MCG2297 ATOM 2069 NE ARG 2 63 12.788 -6.187 95.659 1.00 15.60 2MCG2298 ATOM 2070 CZ ARG 2 63 11.986 -5.165 95.422 1.00 15.42 2MCG2299 ATOM 2071 NH1 ARG 2 63 11.779 -4.825 94.136 1.00 15.61 2MCG2300 ATOM 2072 NH2 ARG 2 63 11.342 -4.464 96.361 1.00 15.41 2MCG2301 ATOM 2073 N PHE 2 64 17.340 -8.649 94.329 1.00 13.39 2MCG2302 ATOM 2074 CA PHE 2 64 18.597 -8.804 93.487 1.00 12.74 2MCG2303 ATOM 2075 C PHE 2 64 18.036 -9.087 92.100 1.00 12.72 2MCG2304 ATOM 2076 O PHE 2 64 16.898 -9.642 92.123 1.00 12.82 2MCG2305 ATOM 2077 CB PHE 2 64 19.614 -9.789 94.000 1.00 12.09 2MCG2306 ATOM 2078 CG PHE 2 64 20.320 -9.272 95.248 1.00 11.73 2MCG2307 ATOM 2079 CD1 PHE 2 64 19.772 -9.558 96.516 1.00 10.97 2MCG2308 ATOM 2080 CD2 PHE 2 64 21.459 -8.487 95.129 1.00 10.98 2MCG2309 ATOM 2081 CE1 PHE 2 64 20.385 -9.063 97.650 1.00 10.77 2MCG2310 ATOM 2082 CE2 PHE 2 64 22.081 -8.011 96.289 1.00 11.08 2MCG2311 ATOM 2083 CZ PHE 2 64 21.519 -8.274 97.560 1.00 10.82 2MCG2312 ATOM 2084 N SER 2 65 18.714 -8.658 91.039 1.00 12.15 2MCG2313 ATOM 2085 CA SER 2 65 18.231 -8.976 89.691 1.00 11.65 2MCG2314 ATOM 2086 C SER 2 65 19.398 -9.113 88.685 1.00 11.45 2MCG2315 ATOM 2087 O SER 2 65 20.423 -8.415 88.769 1.00 11.25 2MCG2316 ATOM 2088 CB SER 2 65 17.320 -7.926 89.076 1.00 11.44 2MCG2317 ATOM 2089 OG SER 2 65 16.062 -7.840 89.656 1.00 11.33 2MCG2318 ATOM 2090 N GLY 2 66 19.136 -10.024 87.758 1.00 11.25 2MCG2319 ATOM 2091 CA GLY 2 66 20.044 -10.146 86.589 1.00 10.95 2MCG2320 ATOM 2092 C GLY 2 66 19.193 -10.214 85.311 1.00 10.94 2MCG2321 ATOM 2093 O GLY 2 66 18.035 -10.683 85.293 1.00 10.87 2MCG2322 ATOM 2094 N SER 2 67 19.828 -9.648 84.278 1.00 10.89 2MCG2323 ATOM 2095 CA SER 2 67 19.255 -9.850 82.898 1.00 10.80 2MCG2324 ATOM 2096 C SER 2 67 20.459 -9.591 81.973 1.00 11.07 2MCG2325 ATOM 2097 O SER 2 67 21.308 -8.766 82.395 1.00 11.01 2MCG2326 ATOM 2098 CB SER 2 67 18.100 -9.063 82.471 1.00 10.09 2MCG2327 ATOM 2099 OG SER 2 67 18.380 -7.741 82.225 1.00 9.38 2MCG2328 ATOM 2100 N LYS 2 68 20.456 -10.336 80.878 1.00 11.20 2MCG2329 ATOM 2101 CA LYS 2 68 21.591 -10.093 79.915 1.00 11.62 2MCG2330 ATOM 2102 C LYS 2 68 20.902 -9.549 78.667 1.00 11.53 2MCG2331 ATOM 2103 O LYS 2 68 19.670 -9.773 78.638 1.00 11.74 2MCG2332 ATOM 2104 CB LYS 2 68 22.406 -11.313 79.511 1.00 11.29 2MCG2333 ATOM 2105 CG LYS 2 68 21.479 -12.483 79.216 1.00 11.76 2MCG2334 ATOM 2106 CD LYS 2 68 22.204 -13.804 79.102 1.00 12.12 2MCG2335 ATOM 2107 CE LYS 2 68 22.736 -13.991 77.693 1.00 12.80 2MCG2336 ATOM 2108 NZ LYS 2 68 23.433 -12.743 77.236 1.00 13.03 2MCG2337 ATOM 2109 N SER 2 69 21.636 -8.844 77.842 1.00 11.66 2MCG2338 ATOM 2110 CA SER 2 69 20.986 -8.599 76.498 1.00 11.74 2MCG2339 ATOM 2111 C SER 2 69 21.775 -9.418 75.479 1.00 11.89 2MCG2340 ATOM 2112 O SER 2 69 21.388 -10.573 75.159 1.00 11.88 2MCG2341 ATOM 2113 CB SER 2 69 20.614 -7.222 76.173 1.00 11.73 2MCG2342 ATOM 2114 OG SER 2 69 19.146 -7.160 76.186 1.00 12.11 2MCG2343 ATOM 2115 N GLY 2 70 22.778 -8.783 74.957 1.00 11.96 2MCG2344 ATOM 2116 CA GLY 2 70 23.666 -9.393 73.944 1.00 12.33 2MCG2345 ATOM 2117 C GLY 2 70 24.814 -9.939 74.819 1.00 12.37 2MCG2346 ATOM 2118 O GLY 2 70 24.481 -10.128 75.996 1.00 12.78 2MCG2347 ATOM 2119 N ASN 2 71 26.004 -10.034 74.265 1.00 12.55 2MCG2348 ATOM 2120 CA ASN 2 71 27.033 -10.704 75.063 1.00 12.48 2MCG2349 ATOM 2121 C ASN 2 71 27.340 -9.908 76.310 1.00 12.55 2MCG2350 ATOM 2122 O ASN 2 71 28.388 -10.243 76.899 1.00 12.66 2MCG2351 ATOM 2123 CB ASN 2 71 28.087 -11.421 74.353 1.00 13.31 2MCG2352 ATOM 2124 CG ASN 2 71 28.540 -10.815 73.059 1.00 13.84 2MCG2353 ATOM 2125 OD1 ASN 2 71 29.139 -11.557 72.261 1.00 13.78 2MCG2354 ATOM 2126 ND2 ASN 2 71 28.247 -9.505 72.921 1.00 14.28 2MCG2355 ATOM 2127 N THR 2 72 26.403 -9.140 76.806 1.00 12.15 2MCG2356 ATOM 2128 CA THR 2 72 26.547 -8.423 78.058 1.00 12.04 2MCG2357 ATOM 2129 C THR 2 72 25.464 -8.808 79.069 1.00 11.70 2MCG2358 ATOM 2130 O THR 2 72 24.298 -8.713 78.641 1.00 11.55 2MCG2359 ATOM 2131 CB THR 2 72 26.455 -6.841 77.851 1.00 12.42 2MCG2360 ATOM 2132 OG1 THR 2 72 25.575 -6.283 78.889 1.00 12.60 2MCG2361 ATOM 2133 CG2 THR 2 72 25.974 -6.470 76.450 1.00 12.97 2MCG2362 ATOM 2134 N ALA 2 73 25.916 -9.135 80.279 1.00 11.26 2MCG2363 ATOM 2135 CA ALA 2 73 24.877 -9.375 81.337 1.00 11.14 2MCG2364 ATOM 2136 C ALA 2 73 24.960 -8.232 82.363 1.00 11.05 2MCG2365 ATOM 2137 O ALA 2 73 25.959 -7.457 82.343 1.00 11.26 2MCG2366 ATOM 2138 CB ALA 2 73 24.959 -10.716 82.004 1.00 10.91 2MCG2367 ATOM 2139 N SER 2 74 23.931 -8.139 83.187 1.00 10.73 2MCG2368 ATOM 2140 CA SER 2 74 23.978 -7.102 84.255 1.00 10.60 2MCG2369 ATOM 2141 C SER 2 74 23.201 -7.426 85.494 1.00 10.52 2MCG2370 ATOM 2142 O SER 2 74 22.144 -8.113 85.505 1.00 10.34 2MCG2371 ATOM 2143 CB SER 2 74 23.446 -5.876 83.469 1.00 10.11 2MCG2372 ATOM 2144 OG SER 2 74 22.354 -6.549 82.761 1.00 10.08 2MCG2373 ATOM 2145 N LEU 2 75 23.729 -6.848 86.585 1.00 10.57 2MCG2374 ATOM 2146 CA LEU 2 75 23.188 -6.963 87.964 1.00 10.65 2MCG2375 ATOM 2147 C LEU 2 75 22.540 -5.641 88.416 1.00 10.65 2MCG2376 ATOM 2148 O LEU 2 75 23.065 -4.517 88.265 1.00 10.39 2MCG2377 ATOM 2149 CB LEU 2 75 24.299 -7.493 88.873 1.00 10.03 2MCG2378 ATOM 2150 CG LEU 2 75 23.991 -8.244 90.145 1.00 10.04 2MCG2379 ATOM 2151 CD1 LEU 2 75 24.257 -7.431 91.405 1.00 9.85 2MCG2380 ATOM 2152 CD2 LEU 2 75 22.517 -8.649 90.188 1.00 9.96 2MCG2381 ATOM 2153 N THR 2 76 21.315 -5.821 88.964 1.00 10.67 2MCG2382 ATOM 2154 CA THR 2 76 20.501 -4.741 89.477 1.00 10.67 2MCG2383 ATOM 2155 C THR 2 76 19.980 -4.950 90.898 1.00 10.81 2MCG2384 ATOM 2156 O THR 2 76 19.297 -5.920 91.295 1.00 10.96 2MCG2385 ATOM 2157 CB THR 2 76 19.254 -4.390 88.542 1.00 10.87 2MCG2386 ATOM 2158 OG1 THR 2 76 19.708 -4.390 87.189 1.00 10.19 2MCG2387 ATOM 2159 CG2 THR 2 76 18.609 -3.053 89.018 1.00 10.73 2MCG2388 ATOM 2160 N VAL 2 77 20.223 -3.898 91.658 1.00 10.81 2MCG2389 ATOM 2161 CA VAL 2 77 19.971 -3.852 93.132 1.00 10.87 2MCG2390 ATOM 2162 C VAL 2 77 19.138 -2.632 93.471 1.00 11.01 2MCG2391 ATOM 2163 O VAL 2 77 19.673 -1.525 93.697 1.00 10.68 2MCG2392 ATOM 2164 CB VAL 2 77 21.431 -3.809 93.647 1.00 10.72 2MCG2393 ATOM 2165 CG1 VAL 2 77 21.949 -2.364 93.640 1.00 10.83 2MCG2394 ATOM 2166 CG2 VAL 2 77 21.708 -4.535 94.913 1.00 10.75 2MCG2395 ATOM 2167 N SER 2 78 17.817 -2.840 93.511 1.00 11.20 2MCG2396 ATOM 2168 CA SER 2 78 16.853 -1.769 93.785 1.00 11.31 2MCG2397 ATOM 2169 C SER 2 78 16.846 -1.504 95.277 1.00 11.26 2MCG2398 ATOM 2170 O SER 2 78 17.127 -2.400 96.084 1.00 11.25 2MCG2399 ATOM 2171 CB SER 2 78 15.436 -2.008 93.337 1.00 11.98 2MCG2400 ATOM 2172 OG SER 2 78 15.284 -1.570 91.944 1.00 13.46 2MCG2401 ATOM 2173 N GLY 2 79 16.477 -0.251 95.540 1.00 11.26 2MCG2402 ATOM 2174 CA GLY 2 79 16.529 0.234 96.965 1.00 10.87 2MCG2403 ATOM 2175 C GLY 2 79 17.639 -0.421 97.767 1.00 10.61 2MCG2404 ATOM 2176 O GLY 2 79 17.445 -1.436 98.449 1.00 10.65 2MCG2405 ATOM 2177 N LEU 2 80 18.831 0.175 97.752 1.00 10.25 2MCG2406 ATOM 2178 CA LEU 2 80 20.046 -0.191 98.404 1.00 9.48 2MCG2407 ATOM 2179 C LEU 2 80 19.956 -0.425 99.914 1.00 9.31 2MCG2408 ATOM 2180 O LEU 2 80 19.581 0.394 100.747 1.00 8.78 2MCG2409 ATOM 2181 CB LEU 2 80 21.124 0.877 98.038 1.00 9.15 2MCG2410 ATOM 2182 CG LEU 2 80 21.690 0.682 96.622 1.00 8.97 2MCG2411 ATOM 2183 CD1 LEU 2 80 22.366 1.920 96.114 1.00 8.63 2MCG2412 ATOM 2184 CD2 LEU 2 80 22.699 -0.473 96.698 1.00 8.85 2MCG2413 ATOM 2185 N GLN 2 81 20.367 -1.669 100.191 1.00 9.22 2MCG2414 ATOM 2186 CA GLN 2 81 20.337 -2.277 101.542 1.00 9.27 2MCG2415 ATOM 2187 C GLN 2 81 21.335 -1.505 102.345 1.00 9.13 2MCG2416 ATOM 2188 O GLN 2 81 20.778 -0.425 102.710 1.00 9.58 2MCG2417 ATOM 2189 CB GLN 2 81 20.433 -3.781 101.578 1.00 9.72 2MCG2418 ATOM 2190 CG GLN 2 81 20.009 -4.568 100.341 1.00 10.01 2MCG2419 ATOM 2191 CD GLN 2 81 19.075 -5.739 100.551 1.00 10.23 2MCG2420 ATOM 2192 OE1 GLN 2 81 19.189 -6.542 101.468 1.00 9.54 2MCG2421 ATOM 2193 NE2 GLN 2 81 18.089 -5.802 99.596 1.00 10.19 2MCG2422 ATOM 2194 N ALA 2 82 22.530 -1.809 102.594 1.00 9.04 2MCG2423 ATOM 2195 CA ALA 2 82 23.463 -0.959 103.379 1.00 9.05 2MCG2424 ATOM 2196 C ALA 2 82 24.690 -1.878 103.632 1.00 9.11 2MCG2425 ATOM 2197 O ALA 2 82 25.841 -1.498 103.855 1.00 8.88 2MCG2426 ATOM 2198 CB ALA 2 82 22.901 -0.363 104.613 1.00 9.06 2MCG2427 ATOM 2199 N GLU 2 83 24.298 -3.148 103.544 1.00 9.18 2MCG2428 ATOM 2200 CA GLU 2 83 25.271 -4.242 103.494 1.00 9.45 2MCG2429 ATOM 2201 C GLU 2 83 25.500 -4.723 102.057 1.00 9.22 2MCG2430 ATOM 2202 O GLU 2 83 26.239 -5.726 101.894 1.00 9.50 2MCG2431 ATOM 2203 CB GLU 2 83 24.783 -5.442 104.284 1.00 9.91 2MCG2432 ATOM 2204 CG GLU 2 83 23.643 -6.133 103.472 1.00 10.80 2MCG2433 ATOM 2205 CD GLU 2 83 22.355 -5.965 104.240 1.00 11.50 2MCG2434 ATOM 2206 OE1 GLU 2 83 22.371 -5.486 105.363 1.00 11.79 2MCG2435 ATOM 2207 OE2 GLU 2 83 21.391 -6.443 103.583 1.00 12.29 2MCG2436 ATOM 2208 N ASP 2 84 24.951 -4.110 101.053 1.00 8.93 2MCG2437 ATOM 2209 CA ASP 2 84 25.182 -4.533 99.659 1.00 8.34 2MCG2438 ATOM 2210 C ASP 2 84 26.577 -4.087 99.285 1.00 8.22 2MCG2439 ATOM 2211 O ASP 2 84 26.986 -4.308 98.146 1.00 8.09 2MCG2440 ATOM 2212 CB ASP 2 84 24.058 -4.046 98.763 1.00 8.70 2MCG2441 ATOM 2213 CG ASP 2 84 22.763 -4.189 99.574 1.00 8.88 2MCG2442 ATOM 2214 OD1 ASP 2 84 22.648 -5.159 100.353 1.00 9.59 2MCG2443 ATOM 2215 OD2 ASP 2 84 21.912 -3.300 99.455 1.00 9.19 2MCG2444 ATOM 2216 N GLU 2 85 27.214 -3.421 100.226 1.00 8.21 2MCG2445 ATOM 2217 CA GLU 2 85 28.642 -2.975 99.932 1.00 7.97 2MCG2446 ATOM 2218 C GLU 2 85 29.302 -4.335 100.012 1.00 7.97 2MCG2447 ATOM 2219 O GLU 2 85 29.111 -5.005 101.053 1.00 8.00 2MCG2448 ATOM 2220 CB GLU 2 85 29.128 -1.987 100.910 1.00 8.24 2MCG2449 ATOM 2221 CG GLU 2 85 29.725 -0.631 100.542 1.00 8.36 2MCG2450 ATOM 2222 CD GLU 2 85 29.705 0.424 101.633 1.00 8.33 2MCG2451 ATOM 2223 OE1 GLU 2 85 30.224 0.224 102.710 1.00 8.44 2MCG2452 ATOM 2224 OE2 GLU 2 85 29.154 1.528 101.369 1.00 7.95 2MCG2453 ATOM 2225 N ALA 2 86 29.920 -4.781 98.990 1.00 7.96 2MCG2454 ATOM 2226 CA ALA 2 86 30.609 -6.069 98.863 1.00 7.93 2MCG2455 ATOM 2227 C ALA 2 86 31.250 -6.023 97.493 1.00 7.73 2MCG2456 ATOM 2228 O ALA 2 86 31.051 -4.926 96.932 1.00 7.90 2MCG2457 ATOM 2229 CB ALA 2 86 29.640 -7.238 99.010 1.00 8.35 2MCG2458 ATOM 2230 N ASP 2 87 31.876 -7.028 97.029 1.00 7.88 2MCG2459 ATOM 2231 CA ASP 2 87 32.488 -6.968 95.651 1.00 7.90 2MCG2460 ATOM 2232 C ASP 2 87 31.508 -7.854 94.857 1.00 7.70 2MCG2461 ATOM 2233 O ASP 2 87 30.906 -8.699 95.532 1.00 7.52 2MCG2462 ATOM 2234 CB ASP 2 87 33.953 -7.259 95.608 1.00 8.66 2MCG2463 ATOM 2235 CG ASP 2 87 34.806 -6.308 96.417 1.00 9.25 2MCG2464 ATOM 2236 OD1 ASP 2 87 34.505 -5.119 96.584 1.00 9.81 2MCG2465 ATOM 2237 OD2 ASP 2 87 35.821 -6.760 96.986 1.00 9.74 2MCG2466 ATOM 2238 N TYR 2 88 31.358 -7.550 93.591 1.00 7.37 2MCG2467 ATOM 2239 CA TYR 2 88 30.408 -8.378 92.781 1.00 6.98 2MCG2468 ATOM 2240 C TYR 2 88 31.116 -8.980 91.591 1.00 6.74 2MCG2469 ATOM 2241 O TYR 2 88 31.883 -8.274 90.918 1.00 6.69 2MCG2470 ATOM 2242 CB TYR 2 88 29.216 -7.532 92.498 1.00 6.49 2MCG2471 ATOM 2243 CG TYR 2 88 28.382 -7.208 93.718 1.00 6.04 2MCG2472 ATOM 2244 CD1 TYR 2 88 28.487 -5.993 94.372 1.00 5.94 2MCG2473 ATOM 2245 CD2 TYR 2 88 27.438 -8.132 94.181 1.00 5.90 2MCG2474 ATOM 2246 CE1 TYR 2 88 27.680 -5.692 95.473 1.00 5.69 2MCG2475 ATOM 2247 CE2 TYR 2 88 26.617 -7.847 95.253 1.00 5.60 2MCG2476 ATOM 2248 CZ TYR 2 88 26.762 -6.631 95.908 1.00 5.93 2MCG2477 ATOM 2249 OH TYR 2 88 25.930 -6.395 96.978 1.00 6.47 2MCG2478 ATOM 2250 N TYR 2 89 30.859 -10.282 91.413 1.00 6.69 2MCG2479 ATOM 2251 CA TYR 2 89 31.554 -10.986 90.286 1.00 6.67 2MCG2480 ATOM 2252 C TYR 2 89 30.603 -11.600 89.275 1.00 6.47 2MCG2481 ATOM 2253 O TYR 2 89 29.520 -12.113 89.689 1.00 6.56 2MCG2482 ATOM 2254 CB TYR 2 89 32.501 -12.059 90.840 1.00 6.74 2MCG2483 ATOM 2255 CG TYR 2 89 33.552 -11.436 91.723 1.00 7.05 2MCG2484 ATOM 2256 CD1 TYR 2 89 33.324 -11.342 93.099 1.00 7.11 2MCG2485 ATOM 2257 CD2 TYR 2 89 34.733 -10.900 91.212 1.00 7.33 2MCG2486 ATOM 2258 CE1 TYR 2 89 34.275 -10.775 93.946 1.00 7.26 2MCG2487 ATOM 2259 CE2 TYR 2 89 35.687 -10.322 92.056 1.00 7.42 2MCG2488 ATOM 2260 CZ TYR 2 89 35.451 -10.268 93.417 1.00 7.08 2MCG2489 ATOM 2261 OH TYR 2 89 36.393 -9.723 94.248 1.00 7.56 2MCG2490 ATOM 2262 N CYS 2 90 31.047 -11.448 88.003 1.00 6.49 2MCG2491 ATOM 2263 CA CYS 2 90 30.174 -12.261 87.016 1.00 6.45 2MCG2492 ATOM 2264 C CYS 2 90 31.060 -13.470 86.667 1.00 6.21 2MCG2493 ATOM 2265 O CYS 2 90 32.337 -13.399 86.754 1.00 6.21 2MCG2494 ATOM 2266 CB CYS 2 90 29.708 -11.489 85.852 1.00 6.81 2MCG2495 ATOM 2267 SG CYS 2 90 31.019 -10.660 84.992 1.00 6.77 2MCG2496 ATOM 2268 N SER 2 91 30.332 -14.516 86.339 1.00 5.84 2MCG2497 ATOM 2269 CA SER 2 91 31.043 -15.773 85.960 1.00 5.34 2MCG2498 ATOM 2270 C SER 2 91 30.037 -16.348 84.938 1.00 5.33 2MCG2499 ATOM 2271 O SER 2 91 28.842 -16.356 85.215 1.00 4.96 2MCG2500 ATOM 2272 CB SER 2 91 31.329 -16.750 87.025 1.00 5.06 2MCG2501 ATOM 2273 OG SER 2 91 30.401 -17.768 87.319 1.00 3.81 2MCG2502 ATOM 2274 N SER 2 92 30.677 -16.727 83.835 1.00 5.47 2MCG2503 ATOM 2275 CA SER 2 92 29.908 -17.362 82.752 1.00 5.32 2MCG2504 ATOM 2276 C SER 2 92 30.592 -18.696 82.330 1.00 5.47 2MCG2505 ATOM 2277 O SER 2 92 31.809 -18.964 82.391 1.00 5.05 2MCG2506 ATOM 2278 CB SER 2 92 29.681 -16.490 81.558 1.00 5.59 2MCG2507 ATOM 2279 OG SER 2 92 28.847 -17.188 80.601 1.00 6.00 2MCG2508 ATOM 2280 N TYR 2 93 29.587 -19.550 81.948 1.00 5.52 2MCG2509 ATOM 2281 CA TYR 2 93 29.969 -20.824 81.296 1.00 5.52 2MCG2510 ATOM 2282 C TYR 2 93 30.675 -20.363 79.996 1.00 5.55 2MCG2511 ATOM 2283 O TYR 2 93 30.385 -19.203 79.543 1.00 5.68 2MCG2512 ATOM 2284 CB TYR 2 93 28.759 -21.676 80.984 1.00 5.70 2MCG2513 ATOM 2285 CG TYR 2 93 29.195 -23.052 80.502 1.00 5.79 2MCG2514 ATOM 2286 CD1 TYR 2 93 29.730 -23.943 81.469 1.00 5.81 2MCG2515 ATOM 2287 CD2 TYR 2 93 29.116 -23.464 79.190 1.00 5.57 2MCG2516 ATOM 2288 CE1 TYR 2 93 30.129 -25.230 81.090 1.00 5.61 2MCG2517 ATOM 2289 CE2 TYR 2 93 29.523 -24.736 78.822 1.00 5.16 2MCG2518 ATOM 2290 CZ TYR 2 93 30.038 -25.602 79.751 1.00 5.31 2MCG2519 ATOM 2291 OH TYR 2 93 30.441 -26.851 79.372 1.00 5.40 2MCG2520 ATOM 2292 N GLU 2 94 31.581 -21.165 79.517 1.00 5.35 2MCG2521 ATOM 2293 CA GLU 2 94 32.284 -20.807 78.264 1.00 5.36 2MCG2522 ATOM 2294 C GLU 2 94 32.625 -22.089 77.530 1.00 5.42 2MCG2523 ATOM 2295 O GLU 2 94 33.653 -22.083 76.849 1.00 5.88 2MCG2524 ATOM 2296 CB GLU 2 94 33.552 -20.066 78.467 1.00 5.07 2MCG2525 ATOM 2297 CG GLU 2 94 34.554 -20.541 79.526 1.00 6.03 2MCG2526 ATOM 2298 CD GLU 2 94 35.945 -19.978 79.320 1.00 6.41 2MCG2527 ATOM 2299 OE1 GLU 2 94 36.917 -20.068 80.063 1.00 7.03 2MCG2528 ATOM 2300 OE2 GLU 2 94 36.027 -19.362 78.230 1.00 6.78 2MCG2529 ATOM 2301 N GLY 2 95 31.766 -23.092 77.626 1.00 5.30 2MCG2530 ATOM 2302 CA GLY 2 95 31.919 -24.359 76.996 1.00 4.84 2MCG2531 ATOM 2303 C GLY 2 95 33.065 -25.183 77.541 1.00 4.88 2MCG2532 ATOM 2304 O GLY 2 95 34.195 -24.704 77.740 1.00 4.70 2MCG2533 ATOM 2305 N SER 2 96 32.732 -26.439 77.803 1.00 4.92 2MCG2534 ATOM 2306 CA SER 2 96 33.689 -27.470 78.158 1.00 5.11 2MCG2535 ATOM 2307 C SER 2 96 33.964 -27.566 79.623 1.00 5.05 2MCG2536 ATOM 2308 O SER 2 96 35.128 -27.336 79.954 1.00 5.30 2MCG2537 ATOM 2309 CB SER 2 96 35.033 -27.156 77.438 1.00 5.26 2MCG2538 ATOM 2310 OG SER 2 96 34.799 -27.268 76.016 1.00 6.62 2MCG2539 ATOM 2311 N ASP 2 97 33.024 -27.943 80.431 1.00 5.19 2MCG2540 ATOM 2312 CA ASP 2 97 33.100 -28.097 81.874 1.00 4.88 2MCG2541 ATOM 2313 C ASP 2 97 33.773 -26.851 82.434 1.00 5.04 2MCG2542 ATOM 2314 O ASP 2 97 34.478 -26.960 83.430 1.00 5.09 2MCG2543 ATOM 2315 CB ASP 2 97 33.698 -29.412 82.346 1.00 4.59 2MCG2544 ATOM 2316 CG ASP 2 97 33.091 -30.681 81.803 1.00 5.21 2MCG2545 ATOM 2317 OD1 ASP 2 97 31.897 -30.738 81.422 1.00 4.85 2MCG2546 ATOM 2318 OD2 ASP 2 97 33.841 -31.734 81.686 1.00 5.12 2MCG2547 ATOM 2319 N ASN 2 98 33.451 -25.710 81.811 1.00 5.41 2MCG2548 ATOM 2320 CA ASN 2 98 34.290 -24.503 82.255 1.00 5.81 2MCG2549 ATOM 2321 C ASN 2 98 33.703 -23.146 82.066 1.00 5.67 2MCG2550 ATOM 2322 O ASN 2 98 32.782 -22.858 81.322 1.00 5.69 2MCG2551 ATOM 2323 CB ASN 2 98 35.667 -24.915 81.841 1.00 6.78 2MCG2552 ATOM 2324 CG ASN 2 98 36.608 -23.864 81.394 1.00 7.42 2MCG2553 ATOM 2325 OD1 ASN 2 98 37.438 -24.216 80.513 1.00 8.30 2MCG2554 ATOM 2326 ND2 ASN 2 98 36.525 -22.681 82.008 1.00 7.93 2MCG2555 ATOM 2327 N PHE 2 99 34.235 -22.217 82.900 1.00 5.54 2MCG2556 ATOM 2328 CA PHE 2 99 33.788 -20.884 83.140 1.00 5.22 2MCG2557 ATOM 2329 C PHE 2 99 34.998 -19.939 83.348 1.00 5.13 2MCG2558 ATOM 2330 O PHE 2 99 36.079 -20.222 83.750 1.00 4.83 2MCG2559 ATOM 2331 CB PHE 2 99 32.959 -20.612 84.410 1.00 5.26 2MCG2560 ATOM 2332 CG PHE 2 99 31.835 -21.550 84.702 1.00 5.23 2MCG2561 ATOM 2333 CD1 PHE 2 99 30.518 -21.175 84.462 1.00 5.09 2MCG2562 ATOM 2334 CD2 PHE 2 99 32.108 -22.825 85.204 1.00 5.36 2MCG2563 ATOM 2335 CE1 PHE 2 99 29.476 -22.055 84.700 1.00 5.29 2MCG2564 ATOM 2336 CE2 PHE 2 99 31.053 -23.714 85.494 1.00 5.36 2MCG2565 ATOM 2337 CZ PHE 2 99 29.746 -23.324 85.217 1.00 5.27 2MCG2566 ATOM 2338 N VAL 2 100 34.562 -18.740 83.025 1.00 5.29 2MCG2567 ATOM 2339 CA VAL 2 100 35.367 -17.482 82.969 1.00 5.24 2MCG2568 ATOM 2340 C VAL 2 100 34.782 -16.581 84.038 1.00 5.34 2MCG2569 ATOM 2341 O VAL 2 100 33.558 -16.765 84.389 1.00 5.65 2MCG2570 ATOM 2342 CB VAL 2 100 35.218 -17.029 81.495 1.00 4.80 2MCG2571 ATOM 2343 CG1 VAL 2 100 33.758 -17.091 81.036 1.00 4.33 2MCG2572 ATOM 2344 CG2 VAL 2 100 35.782 -15.670 81.223 1.00 4.98 2MCG2573 ATOM 2345 N PHE 2 101 35.512 -15.605 84.501 1.00 5.56 2MCG2574 ATOM 2346 CA PHE 2 101 35.084 -14.938 85.808 1.00 5.67 2MCG2575 ATOM 2347 C PHE 2 101 35.370 -13.495 85.674 1.00 5.64 2MCG2576 ATOM 2348 O PHE 2 101 36.465 -13.171 86.261 1.00 5.86 2MCG2577 ATOM 2349 CB PHE 2 101 35.976 -15.652 86.923 1.00 6.00 2MCG2578 ATOM 2350 CG PHE 2 101 35.027 -16.218 87.940 1.00 6.27 2MCG2579 ATOM 2351 CD1 PHE 2 101 34.512 -17.494 87.743 1.00 6.34 2MCG2580 ATOM 2352 CD2 PHE 2 101 34.547 -15.425 88.975 1.00 6.47 2MCG2581 ATOM 2353 CE1 PHE 2 101 33.561 -18.005 88.613 1.00 6.81 2MCG2582 ATOM 2354 CE2 PHE 2 101 33.574 -15.922 89.851 1.00 6.43 2MCG2583 ATOM 2355 CZ PHE 2 101 33.090 -17.214 89.673 1.00 6.51 2MCG2584 ATOM 2356 N GLY 2 102 34.545 -12.679 85.112 1.00 5.47 2MCG2585 ATOM 2357 CA GLY 2 102 35.029 -11.263 84.828 1.00 5.42 2MCG2586 ATOM 2358 C GLY 2 102 34.918 -10.522 86.140 1.00 5.56 2MCG2587 ATOM 2359 O GLY 2 102 33.796 -10.472 86.700 1.00 5.69 2MCG2588 ATOM 2360 N THR 2 103 36.001 -9.945 86.535 1.00 5.98 2MCG2589 ATOM 2361 CA THR 2 103 36.233 -9.317 87.845 1.00 6.69 2MCG2590 ATOM 2362 C THR 2 103 35.112 -8.859 88.760 1.00 6.93 2MCG2591 ATOM 2363 O THR 2 103 33.887 -9.151 88.702 1.00 7.01 2MCG2592 ATOM 2364 CB THR 2 103 37.358 -8.144 87.722 1.00 6.42 2MCG2593 ATOM 2365 OG1 THR 2 103 37.268 -7.311 88.922 1.00 5.64 2MCG2594 ATOM 2366 CG2 THR 2 103 37.355 -7.340 86.416 1.00 5.87 2MCG2595 ATOM 2367 N GLY 2 104 35.548 -8.048 89.749 1.00 7.17 2MCG2596 ATOM 2368 CA GLY 2 104 34.741 -7.648 90.909 1.00 7.40 2MCG2597 ATOM 2369 C GLY 2 104 33.674 -6.621 90.673 1.00 7.32 2MCG2598 ATOM 2370 O GLY 2 104 33.258 -6.524 89.498 1.00 7.79 2MCG2599 ATOM 2371 N THR 2 105 33.057 -6.099 91.742 1.00 7.17 2MCG2600 ATOM 2372 CA THR 2 105 32.383 -4.770 91.530 1.00 7.05 2MCG2601 ATOM 2373 C THR 2 105 32.661 -3.915 92.740 1.00 6.89 2MCG2602 ATOM 2374 O THR 2 105 33.532 -2.997 92.548 1.00 6.82 2MCG2603 ATOM 2375 CB THR 2 105 31.097 -4.732 90.732 1.00 7.15 2MCG2604 ATOM 2376 OG1 THR 2 105 31.808 -4.484 89.397 1.00 7.71 2MCG2605 ATOM 2377 CG2 THR 2 105 30.015 -3.667 90.851 1.00 6.50 2MCG2606 ATOM 2378 N LYS 2 106 32.153 -4.225 93.868 1.00 6.85 2MCG2607 ATOM 2379 CA LYS 2 106 32.368 -3.374 95.075 1.00 6.76 2MCG2608 ATOM 2380 C LYS 2 106 31.657 -2.060 94.720 1.00 6.37 2MCG2609 ATOM 2381 O LYS 2 106 32.263 -1.285 94.028 1.00 6.34 2MCG2610 ATOM 2382 CB LYS 2 106 33.799 -3.057 95.352 1.00 7.63 2MCG2611 ATOM 2383 CG LYS 2 106 34.126 -2.347 96.701 1.00 7.45 2MCG2612 ATOM 2384 CD LYS 2 106 35.619 -1.912 96.562 1.00 7.92 2MCG2613 ATOM 2385 CE LYS 2 106 36.420 -3.154 96.159 1.00 8.37 2MCG2614 ATOM 2386 NZ LYS 2 106 36.818 -3.911 97.391 1.00 8.97 2MCG2615 ATOM 2387 N VAL 2 107 30.474 -1.939 95.142 1.00 6.32 2MCG2616 ATOM 2388 CA VAL 2 107 29.677 -0.719 94.973 1.00 6.55 2MCG2617 ATOM 2389 C VAL 2 107 29.973 -0.038 96.302 1.00 6.72 2MCG2618 ATOM 2390 O VAL 2 107 30.841 -0.525 97.029 1.00 6.90 2MCG2619 ATOM 2391 CB VAL 2 107 28.232 -1.260 94.969 1.00 7.04 2MCG2620 ATOM 2392 CG1 VAL 2 107 28.112 -2.502 94.114 1.00 6.86 2MCG2621 ATOM 2393 CG2 VAL 2 107 27.809 -1.511 96.428 1.00 7.11 2MCG2622 ATOM 2394 N THR 2 108 29.197 0.942 96.610 1.00 6.83 2MCG2623 ATOM 2395 CA THR 2 108 29.225 1.629 97.902 1.00 6.79 2MCG2624 ATOM 2396 C THR 2 108 27.808 2.240 97.947 1.00 6.83 2MCG2625 ATOM 2397 O THR 2 108 27.344 2.809 96.951 1.00 6.69 2MCG2626 ATOM 2398 CB THR 2 108 30.423 2.509 98.237 1.00 6.79 2MCG2627 ATOM 2399 OG1 THR 2 108 31.269 2.611 97.055 1.00 7.68 2MCG2628 ATOM 2400 CG2 THR 2 108 31.337 1.962 99.395 1.00 7.17 2MCG2629 ATOM 2401 N VAL 2 109 27.174 1.821 99.051 1.00 6.54 2MCG2630 ATOM 2402 CA VAL 2 109 25.884 2.539 99.393 1.00 6.31 2MCG2631 ATOM 2403 C VAL 2 109 26.555 3.789 100.003 1.00 6.23 2MCG2632 ATOM 2404 O VAL 2 109 27.760 3.678 100.395 1.00 6.52 2MCG2633 ATOM 2405 CB VAL 2 109 25.026 1.663 100.230 1.00 6.32 2MCG2634 ATOM 2406 CG1 VAL 2 109 24.223 0.600 99.488 1.00 6.02 2MCG2635 ATOM 2407 CG2 VAL 2 109 25.888 0.953 101.306 1.00 6.62 2MCG2636 ATOM 2408 N LEU 2 110 25.913 4.908 99.945 1.00 6.18 2MCG2637 ATOM 2409 CA LEU 2 110 26.392 6.196 100.334 1.00 5.63 2MCG2638 ATOM 2410 C LEU 2 110 25.170 6.910 101.007 1.00 5.34 2MCG2639 ATOM 2411 O LEU 2 110 24.065 6.783 100.511 1.00 5.41 2MCG2640 ATOM 2412 CB LEU 2 110 26.904 7.126 99.211 1.00 5.46 2MCG2641 ATOM 2413 CG LEU 2 110 28.201 6.822 98.540 1.00 5.01 2MCG2642 ATOM 2414 CD1 LEU 2 110 27.981 5.613 97.614 1.00 5.11 2MCG2643 ATOM 2415 CD2 LEU 2 110 28.744 7.976 97.709 1.00 5.10 2MCG2644 ATOM 2416 N GLY 2 111 25.550 7.651 101.992 1.00 4.84 2MCG2645 ATOM 2417 CA GLY 2 111 24.593 8.417 102.816 1.00 4.41 2MCG2646 ATOM 2418 C GLY 2 111 24.335 7.490 104.045 1.00 3.83 2MCG2647 ATOM 2419 O GLY 2 111 23.209 7.351 104.463 1.00 3.50 2MCG2648 ATOM 2420 N GLN 2 112 25.481 6.869 104.388 1.00 3.49 2MCG2649 ATOM 2421 CA GLN 2 112 25.427 5.916 105.541 1.00 2.97 2MCG2650 ATOM 2422 C GLN 2 112 25.556 6.858 106.757 1.00 2.49 2MCG2651 ATOM 2423 O GLN 2 112 26.313 7.844 106.647 1.00 2.37 2MCG2652 ATOM 2424 CB GLN 2 112 26.328 4.742 105.478 1.00 3.36 2MCG2653 ATOM 2425 CG GLN 2 112 25.901 3.704 104.461 1.00 3.69 2MCG2654 ATOM 2426 CD GLN 2 112 26.884 2.573 104.467 1.00 4.28 2MCG2655 ATOM 2427 OE1 GLN 2 112 26.941 1.709 105.372 1.00 4.84 2MCG2656 ATOM 2428 NE2 GLN 2 112 27.697 2.627 103.444 1.00 5.38 2MCG2657 ATOM 2429 N PRO 2 113 24.759 6.529 107.736 1.00 2.11 2MCG2658 ATOM 2430 CA PRO 2 113 24.664 7.475 108.900 1.00 2.13 2MCG2659 ATOM 2431 C PRO 2 113 25.939 7.305 109.668 1.00 2.01 2MCG2660 ATOM 2432 O PRO 2 113 26.405 6.131 109.568 1.00 2.10 2MCG2661 ATOM 2433 CB PRO 2 113 23.366 7.079 109.538 1.00 2.14 2MCG2662 ATOM 2434 CG PRO 2 113 23.077 5.688 109.088 1.00 2.13 2MCG2663 ATOM 2435 CD PRO 2 113 23.674 5.566 107.722 1.00 2.04 2MCG2664 ATOM 2436 N LYS 2 114 26.489 8.326 110.283 1.00 2.00 2MCG2665 ATOM 2437 CA LYS 2 114 27.696 8.070 111.135 1.00 2.00 2MCG2666 ATOM 2438 C LYS 2 114 27.278 7.936 112.615 1.00 2.00 2MCG2667 ATOM 2439 O LYS 2 114 26.365 8.490 113.150 1.00 2.00 2MCG2668 ATOM 2440 CB LYS 2 114 28.810 8.998 110.932 1.00 2.00 2MCG2669 ATOM 2441 CG LYS 2 114 28.554 10.267 110.092 1.00 2.23 2MCG2670 ATOM 2442 CD LYS 2 114 28.678 9.998 108.586 1.00 2.00 2MCG2671 ATOM 2443 CE LYS 2 114 29.700 11.017 107.999 1.00 2.00 2MCG2672 ATOM 2444 NZ LYS 2 114 29.839 12.052 109.066 1.00 2.00 2MCG2673 ATOM 2445 N ALA 2 115 28.006 7.053 113.274 1.00 2.07 2MCG2674 ATOM 2446 CA ALA 2 115 28.030 6.654 114.656 1.00 2.47 2MCG2675 ATOM 2447 C ALA 2 115 29.416 7.102 115.161 1.00 2.63 2MCG2676 ATOM 2448 O ALA 2 115 30.203 7.459 114.249 1.00 2.86 2MCG2677 ATOM 2449 CB ALA 2 115 27.919 5.150 114.888 1.00 2.00 2MCG2678 ATOM 2450 N ASN 2 116 29.579 7.244 116.463 1.00 3.13 2MCG2679 ATOM 2451 CA ASN 2 116 31.061 7.430 116.862 1.00 3.28 2MCG2680 ATOM 2452 C ASN 2 116 31.188 6.114 117.684 1.00 3.33 2MCG2681 ATOM 2453 O ASN 2 116 30.102 5.596 118.039 1.00 3.61 2MCG2682 ATOM 2454 CB ASN 2 116 31.516 8.656 117.392 1.00 3.83 2MCG2683 ATOM 2455 CG ASN 2 116 31.275 10.034 116.942 1.00 4.16 2MCG2684 ATOM 2456 OD1 ASN 2 116 30.155 10.492 116.695 1.00 4.74 2MCG2685 ATOM 2457 ND2 ASN 2 116 32.319 10.863 116.885 1.00 4.77 2MCG2686 ATOM 2458 N PRO 2 117 32.390 5.640 117.814 1.00 3.12 2MCG2687 ATOM 2459 CA PRO 2 117 32.669 4.434 118.530 1.00 2.97 2MCG2688 ATOM 2460 C PRO 2 117 32.116 4.394 119.948 1.00 2.95 2MCG2689 ATOM 2461 O PRO 2 117 32.058 5.432 120.597 1.00 2.68 2MCG2690 ATOM 2462 CB PRO 2 117 34.214 4.512 118.734 1.00 3.04 2MCG2691 ATOM 2463 CG PRO 2 117 34.434 6.017 118.660 1.00 3.09 2MCG2692 ATOM 2464 CD PRO 2 117 33.638 6.323 117.361 1.00 2.94 2MCG2693 ATOM 2465 N THR 2 118 31.889 3.175 120.342 1.00 3.05 2MCG2694 ATOM 2466 CA THR 2 118 31.546 2.928 121.804 1.00 3.29 2MCG2695 ATOM 2467 C THR 2 118 32.850 2.457 122.436 1.00 3.56 2MCG2696 ATOM 2468 O THR 2 118 33.089 1.188 122.491 1.00 3.50 2MCG2697 ATOM 2469 CB THR 2 118 30.357 1.905 121.757 1.00 3.20 2MCG2698 ATOM 2470 OG1 THR 2 118 29.142 2.604 121.382 1.00 3.00 2MCG2699 ATOM 2471 CG2 THR 2 118 30.165 1.006 122.954 1.00 2.98 2MCG2700 ATOM 2472 N VAL 2 119 33.721 3.384 122.861 1.00 3.42 2MCG2701 ATOM 2473 CA VAL 2 119 34.961 2.870 123.516 1.00 3.63 2MCG2702 ATOM 2474 C VAL 2 119 34.550 2.059 124.754 1.00 3.59 2MCG2703 ATOM 2475 O VAL 2 119 33.481 2.160 125.427 1.00 3.65 2MCG2704 ATOM 2476 CB VAL 2 119 36.036 3.910 123.531 1.00 4.21 2MCG2705 ATOM 2477 CG1 VAL 2 119 35.500 5.280 123.136 1.00 4.16 2MCG2706 ATOM 2478 CG2 VAL 2 119 36.781 3.913 124.867 1.00 3.98 2MCG2707 ATOM 2479 N THR 2 120 35.388 1.012 124.927 1.00 3.40 2MCG2708 ATOM 2480 CA THR 2 120 35.212 0.106 126.094 1.00 3.27 2MCG2709 ATOM 2481 C THR 2 120 36.641 -0.280 126.524 1.00 3.21 2MCG2710 ATOM 2482 O THR 2 120 37.207 -1.088 125.715 1.00 3.43 2MCG2711 ATOM 2483 CB THR 2 120 34.296 -1.136 125.838 1.00 2.86 2MCG2712 ATOM 2484 OG1 THR 2 120 32.869 -0.835 125.685 1.00 2.30 2MCG2713 ATOM 2485 CG2 THR 2 120 34.506 -2.134 127.009 1.00 2.65 2MCG2714 ATOM 2486 N LEU 2 121 37.101 0.288 127.604 1.00 2.78 2MCG2715 ATOM 2487 CA LEU 2 121 38.512 -0.126 128.022 1.00 2.66 2MCG2716 ATOM 2488 C LEU 2 121 38.253 -1.360 128.897 1.00 2.69 2MCG2717 ATOM 2489 O LEU 2 121 37.110 -1.602 129.292 1.00 2.28 2MCG2718 ATOM 2490 CB LEU 2 121 39.247 1.067 128.440 1.00 2.39 2MCG2719 ATOM 2491 CG LEU 2 121 40.670 1.455 128.643 1.00 2.24 2MCG2720 ATOM 2492 CD1 LEU 2 121 40.914 1.821 130.102 1.00 2.27 2MCG2721 ATOM 2493 CD2 LEU 2 121 41.735 0.399 128.332 1.00 2.00 2MCG2722 ATOM 2494 N PHE 2 122 39.298 -2.163 129.089 1.00 2.83 2MCG2723 ATOM 2495 CA PHE 2 122 39.294 -3.395 129.808 1.00 3.02 2MCG2724 ATOM 2496 C PHE 2 122 40.639 -3.580 130.559 1.00 3.31 2MCG2725 ATOM 2497 O PHE 2 122 41.652 -3.755 129.866 1.00 3.28 2MCG2726 ATOM 2498 CB PHE 2 122 39.210 -4.742 129.024 1.00 2.79 2MCG2727 ATOM 2499 CG PHE 2 122 37.942 -5.013 128.303 1.00 2.85 2MCG2728 ATOM 2500 CD1 PHE 2 122 36.991 -5.871 128.821 1.00 2.93 2MCG2729 ATOM 2501 CD2 PHE 2 122 37.669 -4.369 127.066 1.00 2.88 2MCG2730 ATOM 2502 CE1 PHE 2 122 35.784 -6.114 128.135 1.00 2.98 2MCG2731 ATOM 2503 CE2 PHE 2 122 36.496 -4.586 126.373 1.00 2.39 2MCG2732 ATOM 2504 CZ PHE 2 122 35.546 -5.452 126.931 1.00 2.86 2MCG2733 ATOM 2505 N PRO 2 123 40.487 -3.683 131.861 1.00 3.61 2MCG2734 ATOM 2506 CA PRO 2 123 41.603 -3.943 132.753 1.00 3.88 2MCG2735 ATOM 2507 C PRO 2 123 42.042 -5.378 132.550 1.00 4.36 2MCG2736 ATOM 2508 O PRO 2 123 41.298 -6.167 131.915 1.00 4.69 2MCG2737 ATOM 2509 CB PRO 2 123 40.990 -3.845 134.151 1.00 3.91 2MCG2738 ATOM 2510 CG PRO 2 123 39.531 -3.991 134.026 1.00 3.61 2MCG2739 ATOM 2511 CD PRO 2 123 39.223 -4.107 132.549 1.00 3.84 2MCG2740 ATOM 2512 N PRO 2 124 43.173 -5.703 133.121 1.00 4.72 2MCG2741 ATOM 2513 CA PRO 2 124 43.765 -7.028 132.984 1.00 4.88 2MCG2742 ATOM 2514 C PRO 2 124 43.038 -7.961 133.952 1.00 5.11 2MCG2743 ATOM 2515 O PRO 2 124 42.457 -7.762 134.984 1.00 4.93 2MCG2744 ATOM 2516 CB PRO 2 124 45.220 -6.837 133.142 1.00 4.91 2MCG2745 ATOM 2517 CG PRO 2 124 45.387 -5.605 133.971 1.00 4.97 2MCG2746 ATOM 2518 CD PRO 2 124 44.037 -4.861 133.950 1.00 4.94 2MCG2747 ATOM 2519 N SER 2 125 42.977 -9.136 133.458 1.00 5.58 2MCG2748 ATOM 2520 CA SER 2 125 42.450 -10.419 133.749 1.00 6.07 2MCG2749 ATOM 2521 C SER 2 125 43.140 -11.111 134.917 1.00 6.19 2MCG2750 ATOM 2522 O SER 2 125 44.311 -11.496 134.956 1.00 6.03 2MCG2751 ATOM 2523 CB SER 2 125 42.439 -11.219 132.404 1.00 5.94 2MCG2752 ATOM 2524 OG SER 2 125 42.703 -12.577 132.651 1.00 6.34 2MCG2753 ATOM 2525 N SER 2 126 42.319 -11.162 135.967 1.00 6.65 2MCG2754 ATOM 2526 CA SER 2 126 42.687 -11.872 137.217 1.00 7.17 2MCG2755 ATOM 2527 C SER 2 126 43.687 -12.920 136.774 1.00 7.32 2MCG2756 ATOM 2528 O SER 2 126 44.881 -12.737 137.040 1.00 7.42 2MCG2757 ATOM 2529 CB SER 2 126 41.387 -12.369 137.806 1.00 7.42 2MCG2758 ATOM 2530 OG SER 2 126 40.885 -11.147 138.479 1.00 9.19 2MCG2759 ATOM 2531 N GLU 2 127 43.217 -13.938 136.090 1.00 7.63 2MCG2760 ATOM 2532 CA GLU 2 127 44.013 -14.946 135.430 1.00 7.88 2MCG2761 ATOM 2533 C GLU 2 127 45.365 -14.502 134.856 1.00 7.74 2MCG2762 ATOM 2534 O GLU 2 127 46.449 -15.090 135.088 1.00 7.73 2MCG2763 ATOM 2535 CB GLU 2 127 43.210 -15.377 134.151 1.00 8.76 2MCG2764 ATOM 2536 CG GLU 2 127 42.227 -16.497 134.318 1.00 10.36 2MCG2765 ATOM 2537 CD GLU 2 127 41.119 -16.289 135.309 1.00 11.39 2MCG2766 ATOM 2538 OE1 GLU 2 127 40.001 -15.836 135.004 1.00 12.20 2MCG2767 ATOM 2539 OE2 GLU 2 127 41.430 -16.646 136.480 1.00 11.96 2MCG2768 ATOM 2540 N GLU 2 128 45.278 -13.438 134.064 1.00 7.60 2MCG2769 ATOM 2541 CA GLU 2 128 46.436 -12.937 133.301 1.00 7.32 2MCG2770 ATOM 2542 C GLU 2 128 47.473 -12.632 134.359 1.00 7.01 2MCG2771 ATOM 2543 O GLU 2 128 48.604 -13.121 134.285 1.00 6.89 2MCG2772 ATOM 2544 CB GLU 2 128 46.140 -11.818 132.329 1.00 7.60 2MCG2773 ATOM 2545 CG GLU 2 128 47.329 -11.254 131.554 1.00 8.01 2MCG2774 ATOM 2546 CD GLU 2 128 47.054 -10.425 130.353 1.00 8.58 2MCG2775 ATOM 2547 OE1 GLU 2 128 46.072 -9.688 130.238 1.00 8.37 2MCG2776 ATOM 2548 OE2 GLU 2 128 47.971 -10.569 129.485 1.00 8.77 2MCG2777 ATOM 2549 N LEU 2 129 47.029 -11.916 135.369 1.00 6.93 2MCG2778 ATOM 2550 CA LEU 2 129 47.897 -11.505 136.512 1.00 6.87 2MCG2779 ATOM 2551 C LEU 2 129 48.438 -12.735 137.231 1.00 6.78 2MCG2780 ATOM 2552 O LEU 2 129 49.627 -12.882 137.440 1.00 6.63 2MCG2781 ATOM 2553 CB LEU 2 129 47.035 -10.640 137.443 1.00 6.56 2MCG2782 ATOM 2554 CG LEU 2 129 46.457 -9.381 136.796 1.00 6.35 2MCG2783 ATOM 2555 CD1 LEU 2 129 44.941 -9.417 136.928 1.00 6.30 2MCG2784 ATOM 2556 CD2 LEU 2 129 47.079 -8.201 137.501 1.00 6.20 2MCG2785 ATOM 2557 N GLN 2 130 47.476 -13.584 137.540 1.00 6.96 2MCG2786 ATOM 2558 CA GLN 2 130 47.814 -14.841 138.297 1.00 7.48 2MCG2787 ATOM 2559 C GLN 2 130 48.948 -15.508 137.514 1.00 7.88 2MCG2788 ATOM 2560 O GLN 2 130 49.700 -16.343 138.036 1.00 8.00 2MCG2789 ATOM 2561 CB GLN 2 130 46.647 -15.614 138.687 1.00 6.70 2MCG2790 ATOM 2562 CG GLN 2 130 46.288 -15.567 140.228 1.00 5.78 2MCG2791 ATOM 2563 CD GLN 2 130 45.472 -16.893 140.239 1.00 5.64 2MCG2792 ATOM 2564 OE1 GLN 2 130 46.122 -17.939 140.297 1.00 5.42 2MCG2793 ATOM 2565 NE2 GLN 2 130 44.197 -16.715 139.972 1.00 5.15 2MCG2794 ATOM 2566 N ALA 2 131 49.089 -15.052 136.291 1.00 8.24 2MCG2795 ATOM 2567 CA ALA 2 131 50.086 -15.472 135.317 1.00 8.62 2MCG2796 ATOM 2568 C ALA 2 131 51.328 -14.618 135.190 1.00 8.73 2MCG2797 ATOM 2569 O ALA 2 131 52.315 -15.035 134.541 1.00 8.83 2MCG2798 ATOM 2570 CB ALA 2 131 49.361 -15.609 133.952 1.00 8.39 2MCG2799 ATOM 2571 N ASN 2 132 51.343 -13.454 135.787 1.00 9.12 2MCG2800 ATOM 2572 CA ASN 2 132 52.435 -12.475 135.722 1.00 9.27 2MCG2801 ATOM 2573 C ASN 2 132 52.502 -11.600 134.478 1.00 9.31 2MCG2802 ATOM 2574 O ASN 2 132 53.618 -11.151 134.071 1.00 9.22 2MCG2803 ATOM 2575 CB ASN 2 132 53.758 -13.295 135.861 1.00 10.07 2MCG2804 ATOM 2576 CG ASN 2 132 54.619 -12.678 136.951 1.00 10.58 2MCG2805 ATOM 2577 OD1 ASN 2 132 54.379 -13.021 138.111 1.00 11.30 2MCG2806 ATOM 2578 ND2 ASN 2 132 55.569 -11.811 136.664 1.00 10.62 2MCG2807 ATOM 2579 N LYS 2 133 51.360 -11.343 133.874 1.00 9.16 2MCG2808 ATOM 2580 CA LYS 2 133 51.300 -10.616 132.578 1.00 8.91 2MCG2809 ATOM 2581 C LYS 2 133 50.772 -9.243 132.794 1.00 8.79 2MCG2810 ATOM 2582 O LYS 2 133 51.399 -8.455 133.556 1.00 9.30 2MCG2811 ATOM 2583 CB LYS 2 133 50.450 -11.453 131.623 1.00 9.03 2MCG2812 ATOM 2584 CG LYS 2 133 51.270 -12.700 131.145 1.00 9.43 2MCG2813 ATOM 2585 CD LYS 2 133 52.237 -12.167 130.050 1.00 9.65 2MCG2814 ATOM 2586 CE LYS 2 133 51.268 -11.461 129.039 1.00 10.53 2MCG2815 ATOM 2587 NZ LYS 2 133 50.010 -12.326 129.046 1.00 10.02 2MCG2816 ATOM 2588 N ALA 2 134 49.706 -8.860 132.141 1.00 8.41 2MCG2817 ATOM 2589 CA ALA 2 134 48.949 -7.630 132.264 1.00 7.69 2MCG2818 ATOM 2590 C ALA 2 134 48.647 -7.083 130.877 1.00 7.22 2MCG2819 ATOM 2591 O ALA 2 134 49.661 -6.473 130.448 1.00 7.32 2MCG2820 ATOM 2592 CB ALA 2 134 49.654 -6.521 133.084 1.00 7.52 2MCG2821 ATOM 2593 N THR 2 135 47.534 -7.315 130.230 1.00 6.85 2MCG2822 ATOM 2594 CA THR 2 135 47.367 -6.572 128.929 1.00 6.28 2MCG2823 ATOM 2595 C THR 2 135 46.136 -5.709 129.167 1.00 5.76 2MCG2824 ATOM 2596 O THR 2 135 45.284 -6.162 129.942 1.00 5.89 2MCG2825 ATOM 2597 CB THR 2 135 47.364 -7.381 127.620 1.00 6.51 2MCG2826 ATOM 2598 OG1 THR 2 135 48.288 -8.534 127.715 1.00 6.88 2MCG2827 ATOM 2599 CG2 THR 2 135 47.811 -6.608 126.351 1.00 6.35 2MCG2828 ATOM 2600 N LEU 2 136 46.150 -4.513 128.632 1.00 5.42 2MCG2829 ATOM 2601 CA LEU 2 136 44.933 -3.686 128.643 1.00 4.67 2MCG2830 ATOM 2602 C LEU 2 136 44.405 -3.657 127.193 1.00 4.30 2MCG2831 ATOM 2603 O LEU 2 136 45.209 -3.332 126.315 1.00 4.52 2MCG2832 ATOM 2604 CB LEU 2 136 45.084 -2.267 129.102 1.00 4.15 2MCG2833 ATOM 2605 CG LEU 2 136 45.590 -1.939 130.485 1.00 3.94 2MCG2834 ATOM 2606 CD1 LEU 2 136 44.786 -0.731 130.974 1.00 3.65 2MCG2835 ATOM 2607 CD2 LEU 2 136 45.489 -3.152 131.402 1.00 3.43 2MCG2836 ATOM 2608 N VAL 2 137 43.126 -3.920 127.141 1.00 4.10 2MCG2837 ATOM 2609 CA VAL 2 137 42.547 -3.804 125.709 1.00 3.95 2MCG2838 ATOM 2610 C VAL 2 137 41.579 -2.632 125.813 1.00 3.69 2MCG2839 ATOM 2611 O VAL 2 137 41.096 -2.233 126.892 1.00 3.44 2MCG2840 ATOM 2612 CB VAL 2 137 42.049 -5.160 125.295 1.00 3.97 2MCG2841 ATOM 2613 CG1 VAL 2 137 40.764 -5.499 126.107 1.00 4.54 2MCG2842 ATOM 2614 CG2 VAL 2 137 41.699 -5.387 123.845 1.00 3.93 2MCG2843 ATOM 2615 N CYS 2 138 41.313 -2.041 124.705 1.00 3.68 2MCG2844 ATOM 2616 CA CYS 2 138 40.426 -0.919 124.458 1.00 3.62 2MCG2845 ATOM 2617 C CYS 2 138 39.653 -1.285 123.192 1.00 3.44 2MCG2846 ATOM 2618 O CYS 2 138 40.313 -1.108 122.147 1.00 3.41 2MCG2847 ATOM 2619 CB CYS 2 138 41.263 0.378 124.274 1.00 3.85 2MCG2848 ATOM 2620 SG CYS 2 138 40.286 1.832 124.053 1.00 5.12 2MCG2849 ATOM 2621 N LEU 2 139 38.415 -1.720 123.302 1.00 3.18 2MCG2850 ATOM 2622 CA LEU 2 139 37.646 -2.109 122.136 1.00 3.32 2MCG2851 ATOM 2623 C LEU 2 139 36.903 -0.885 121.566 1.00 3.40 2MCG2852 ATOM 2624 O LEU 2 139 36.074 -0.358 122.350 1.00 3.61 2MCG2853 ATOM 2625 CB LEU 2 139 36.515 -3.092 122.395 1.00 3.54 2MCG2854 ATOM 2626 CG LEU 2 139 35.925 -4.183 121.564 1.00 3.57 2MCG2855 ATOM 2627 CD1 LEU 2 139 34.386 -4.231 121.733 1.00 3.66 2MCG2856 ATOM 2628 CD2 LEU 2 139 36.207 -4.233 120.090 1.00 3.07 2MCG2857 ATOM 2629 N ILE 2 140 37.170 -0.654 120.309 1.00 3.53 2MCG2858 ATOM 2630 CA ILE 2 140 36.411 0.409 119.578 1.00 3.42 2MCG2859 ATOM 2631 C ILE 2 140 35.379 -0.207 118.658 1.00 3.52 2MCG2860 ATOM 2632 O ILE 2 140 35.889 -0.917 117.755 1.00 3.67 2MCG2861 ATOM 2633 CB ILE 2 140 37.479 1.208 118.738 1.00 2.98 2MCG2862 ATOM 2634 CG1 ILE 2 140 38.696 1.385 119.681 1.00 3.26 2MCG2863 ATOM 2635 CG2 ILE 2 140 36.975 2.498 118.121 1.00 2.32 2MCG2864 ATOM 2636 CD1 ILE 2 140 39.996 1.838 118.924 1.00 4.26 2MCG2865 ATOM 2637 N SER 2 141 34.098 0.073 118.758 1.00 3.66 2MCG2866 ATOM 2638 CA SER 2 141 33.094 -0.599 117.952 1.00 4.08 2MCG2867 ATOM 2639 C SER 2 141 31.841 0.209 117.615 1.00 4.54 2MCG2868 ATOM 2640 O SER 2 141 31.492 1.063 118.428 1.00 4.49 2MCG2869 ATOM 2641 CB SER 2 141 32.486 -1.778 118.755 1.00 3.62 2MCG2870 ATOM 2642 OG SER 2 141 31.409 -1.302 119.556 1.00 2.76 2MCG2871 ATOM 2643 N ASP 2 142 31.277 -0.116 116.425 1.00 5.07 2MCG2872 ATOM 2644 CA ASP 2 142 29.920 0.475 116.163 1.00 5.38 2MCG2873 ATOM 2645 C ASP 2 142 30.085 1.896 115.630 1.00 5.29 2MCG2874 ATOM 2646 O ASP 2 142 29.284 2.755 116.061 1.00 5.13 2MCG2875 ATOM 2647 CB ASP 2 142 29.284 0.509 117.472 1.00 7.05 2MCG2876 ATOM 2648 CG ASP 2 142 28.022 0.274 118.115 1.00 8.28 2MCG2877 ATOM 2649 OD1 ASP 2 142 27.343 1.238 118.623 1.00 8.80 2MCG2878 ATOM 2650 OD2 ASP 2 142 27.737 -0.971 118.225 1.00 8.50 2MCG2879 ATOM 2651 N PHE 2 143 31.111 2.046 114.843 1.00 5.05 2MCG2880 ATOM 2652 CA PHE 2 143 31.349 3.358 114.176 1.00 4.99 2MCG2881 ATOM 2653 C PHE 2 143 31.302 3.113 112.668 1.00 4.98 2MCG2882 ATOM 2654 O PHE 2 143 31.479 1.985 112.196 1.00 4.98 2MCG2883 ATOM 2655 CB PHE 2 143 32.579 3.985 114.823 1.00 4.92 2MCG2884 ATOM 2656 CG PHE 2 143 33.850 3.268 114.442 1.00 4.98 2MCG2885 ATOM 2657 CD1 PHE 2 143 34.706 3.855 113.514 1.00 4.84 2MCG2886 ATOM 2658 CD2 PHE 2 143 34.138 2.016 114.957 1.00 5.02 2MCG2887 ATOM 2659 CE1 PHE 2 143 35.860 3.218 113.124 1.00 5.23 2MCG2888 ATOM 2660 CE2 PHE 2 143 35.286 1.338 114.539 1.00 5.11 2MCG2889 ATOM 2661 CZ PHE 2 143 36.147 1.945 113.633 1.00 5.28 2MCG2890 ATOM 2662 N TYR 2 144 30.979 4.189 111.895 1.00 5.27 2MCG2891 ATOM 2663 CA TYR 2 144 30.877 4.144 110.473 1.00 5.22 2MCG2892 ATOM 2664 C TYR 2 144 32.251 4.368 109.763 1.00 5.28 2MCG2893 ATOM 2665 O TYR 2 144 33.018 3.410 109.493 1.00 5.44 2MCG2894 ATOM 2666 CB TYR 2 144 29.929 5.132 109.742 1.00 5.44 2MCG2895 ATOM 2667 CG TYR 2 144 29.960 4.831 108.235 1.00 5.22 2MCG2896 ATOM 2668 CD1 TYR 2 144 29.046 5.417 107.367 1.00 5.55 2MCG2897 ATOM 2669 CD2 TYR 2 144 30.836 3.903 107.701 1.00 5.39 2MCG2898 ATOM 2670 CE1 TYR 2 144 29.019 5.115 106.015 1.00 5.23 2MCG2899 ATOM 2671 CE2 TYR 2 144 30.866 3.603 106.353 1.00 5.40 2MCG2900 ATOM 2672 CZ TYR 2 144 29.934 4.210 105.504 1.00 5.61 2MCG2901 ATOM 2673 OH TYR 2 144 29.957 3.874 104.175 1.00 5.49 2MCG2902 ATOM 2674 N PRO 2 145 32.347 5.665 109.384 1.00 4.91 2MCG2903 ATOM 2675 CA PRO 2 145 33.646 6.059 108.709 1.00 4.53 2MCG2904 ATOM 2676 C PRO 2 145 34.615 5.301 109.631 1.00 4.40 2MCG2905 ATOM 2677 O PRO 2 145 34.635 5.467 110.882 1.00 4.35 2MCG2906 ATOM 2678 CB PRO 2 145 33.520 7.522 108.601 1.00 4.46 2MCG2907 ATOM 2679 CG PRO 2 145 32.215 7.950 109.222 1.00 4.43 2MCG2908 ATOM 2680 CD PRO 2 145 31.864 6.813 110.200 1.00 4.66 2MCG2909 ATOM 2681 N GLY 2 146 35.273 4.347 109.062 1.00 4.11 2MCG2910 ATOM 2682 CA GLY 2 146 36.147 3.393 109.674 1.00 4.14 2MCG2911 ATOM 2683 C GLY 2 146 37.584 3.858 109.737 1.00 4.22 2MCG2912 ATOM 2684 O GLY 2 146 38.516 3.077 109.547 1.00 4.16 2MCG2913 ATOM 2685 N ALA 2 147 37.717 5.129 109.993 1.00 4.44 2MCG2914 ATOM 2686 CA ALA 2 147 39.051 5.729 110.265 1.00 4.73 2MCG2915 ATOM 2687 C ALA 2 147 38.961 6.272 111.689 1.00 5.01 2MCG2916 ATOM 2688 O ALA 2 147 38.610 7.456 111.865 1.00 5.11 2MCG2917 ATOM 2689 CB ALA 2 147 39.398 6.730 109.201 1.00 4.36 2MCG2918 ATOM 2690 N VAL 2 148 39.174 5.399 112.652 1.00 5.27 2MCG2919 ATOM 2691 CA VAL 2 148 39.329 5.772 114.072 1.00 5.55 2MCG2920 ATOM 2692 C VAL 2 148 40.735 6.354 114.213 1.00 5.74 2MCG2921 ATOM 2693 O VAL 2 148 41.308 6.789 113.176 1.00 6.23 2MCG2922 ATOM 2694 CB VAL 2 148 39.253 4.461 114.892 1.00 5.50 2MCG2923 ATOM 2695 CG1 VAL 2 148 40.359 3.504 114.373 1.00 5.43 2MCG2924 ATOM 2696 CG2 VAL 2 148 39.417 4.637 116.351 1.00 5.60 2MCG2925 ATOM 2697 N THR 2 149 41.280 6.405 115.381 1.00 5.92 2MCG2926 ATOM 2698 CA THR 2 149 42.674 6.796 115.654 1.00 6.10 2MCG2927 ATOM 2699 C THR 2 149 42.788 6.946 117.173 1.00 5.97 2MCG2928 ATOM 2700 O THR 2 149 42.001 7.646 117.794 1.00 5.77 2MCG2929 ATOM 2701 CB THR 2 149 43.364 7.877 114.830 1.00 6.78 2MCG2930 ATOM 2702 OG1 THR 2 149 42.549 9.092 114.724 1.00 7.73 2MCG2931 ATOM 2703 CG2 THR 2 149 43.749 7.367 113.393 1.00 7.19 2MCG2932 ATOM 2704 N VAL 2 150 43.800 6.258 117.688 1.00 6.00 2MCG2933 ATOM 2705 CA VAL 2 150 43.965 6.013 119.127 1.00 5.95 2MCG2934 ATOM 2706 C VAL 2 150 45.329 6.177 119.762 1.00 5.89 2MCG2935 ATOM 2707 O VAL 2 150 46.414 5.986 119.244 1.00 5.70 2MCG2936 ATOM 2708 CB VAL 2 150 43.517 4.493 119.236 1.00 5.97 2MCG2937 ATOM 2709 CG1 VAL 2 150 43.998 3.799 120.484 1.00 6.00 2MCG2938 ATOM 2710 CG2 VAL 2 150 42.039 4.360 118.982 1.00 6.15 2MCG2939 ATOM 2711 N ALA 2 151 45.258 6.445 121.056 1.00 5.96 2MCG2940 ATOM 2712 CA ALA 2 151 46.448 6.708 121.910 1.00 6.05 2MCG2941 ATOM 2713 C ALA 2 151 46.192 6.097 123.274 1.00 6.19 2MCG2942 ATOM 2714 O ALA 2 151 44.978 5.896 123.610 1.00 6.16 2MCG2943 ATOM 2715 CB ALA 2 151 46.601 8.219 121.826 1.00 5.64 2MCG2944 ATOM 2716 N TRP 2 152 47.270 5.678 123.967 1.00 6.05 2MCG2945 ATOM 2717 CA TRP 2 152 47.096 5.308 125.391 1.00 5.88 2MCG2946 ATOM 2718 C TRP 2 152 47.687 6.514 126.129 1.00 6.20 2MCG2947 ATOM 2719 O TRP 2 152 48.269 7.429 125.471 1.00 6.20 2MCG2948 ATOM 2720 CB TRP 2 152 47.653 3.989 125.780 1.00 5.43 2MCG2949 ATOM 2721 CG TRP 2 152 46.968 2.977 124.927 1.00 5.49 2MCG2950 ATOM 2722 CD1 TRP 2 152 47.058 2.867 123.573 1.00 5.63 2MCG2951 ATOM 2723 CD2 TRP 2 152 46.037 1.979 125.354 1.00 5.60 2MCG2952 ATOM 2724 NE1 TRP 2 152 46.272 1.829 123.136 1.00 5.54 2MCG2953 ATOM 2725 CE2 TRP 2 152 45.619 1.282 124.209 1.00 5.61 2MCG2954 ATOM 2726 CE3 TRP 2 152 45.557 1.583 126.600 1.00 5.78 2MCG2955 ATOM 2727 CZ2 TRP 2 152 44.750 0.200 124.280 1.00 5.94 2MCG2956 ATOM 2728 CZ3 TRP 2 152 44.671 0.545 126.676 1.00 5.54 2MCG2957 ATOM 2729 CH2 TRP 2 152 44.275 -0.142 125.538 1.00 5.79 2MCG2958 ATOM 2730 N LYS 2 153 47.442 6.549 127.390 1.00 6.28 2MCG2959 ATOM 2731 CA LYS 2 153 47.928 7.567 128.314 1.00 6.85 2MCG2960 ATOM 2732 C LYS 2 153 48.122 6.874 129.652 1.00 7.06 2MCG2961 ATOM 2733 O LYS 2 153 47.250 6.026 129.944 1.00 7.09 2MCG2962 ATOM 2734 CB LYS 2 153 46.866 8.636 128.503 1.00 7.00 2MCG2963 ATOM 2735 CG LYS 2 153 46.456 9.076 127.104 1.00 7.69 2MCG2964 ATOM 2736 CD LYS 2 153 46.951 10.494 126.853 1.00 8.44 2MCG2965 ATOM 2737 CE LYS 2 153 45.632 11.344 126.923 1.00 9.50 2MCG2966 ATOM 2738 NZ LYS 2 153 45.796 12.564 126.098 1.00 9.78 2MCG2967 ATOM 2739 N ALA 2 154 49.190 7.171 130.303 1.00 7.52 2MCG2968 ATOM 2740 CA ALA 2 154 49.387 6.673 131.692 1.00 7.87 2MCG2969 ATOM 2741 C ALA 2 154 49.192 7.949 132.513 1.00 8.15 2MCG2970 ATOM 2742 O ALA 2 154 49.652 9.015 132.009 1.00 8.25 2MCG2971 ATOM 2743 CB ALA 2 154 50.712 6.033 131.907 1.00 7.84 2MCG2972 ATOM 2744 N ASP 2 155 48.615 7.818 133.679 1.00 8.46 2MCG2973 ATOM 2745 CA ASP 2 155 48.340 9.054 134.450 1.00 9.07 2MCG2974 ATOM 2746 C ASP 2 155 48.450 10.405 133.809 1.00 9.27 2MCG2975 ATOM 2747 O ASP 2 155 49.045 11.303 134.480 1.00 9.31 2MCG2976 ATOM 2748 CB ASP 2 155 49.656 8.969 135.333 1.00 9.49 2MCG2977 ATOM 2749 CG ASP 2 155 49.331 8.214 136.588 1.00 9.93 2MCG2978 ATOM 2750 OD1 ASP 2 155 48.213 7.757 136.904 1.00 10.01 2MCG2979 ATOM 2751 OD2 ASP 2 155 50.389 8.112 137.254 1.00 10.79 2MCG2980 ATOM 2752 N GLY 2 156 47.896 10.689 132.655 1.00 9.55 2MCG2981 ATOM 2753 CA GLY 2 156 47.938 11.936 131.950 1.00 9.76 2MCG2982 ATOM 2754 C GLY 2 156 49.122 12.340 131.097 1.00 9.89 2MCG2983 ATOM 2755 O GLY 2 156 49.373 13.572 130.905 1.00 10.10 2MCG2984 ATOM 2756 N SER 2 157 49.809 11.411 130.526 1.00 9.63 2MCG2985 ATOM 2757 CA SER 2 157 51.049 11.686 129.740 1.00 9.98 2MCG2986 ATOM 2758 C SER 2 157 51.101 10.465 128.853 1.00 10.22 2MCG2987 ATOM 2759 O SER 2 157 50.474 9.491 129.325 1.00 10.06 2MCG2988 ATOM 2760 CB SER 2 157 52.151 11.882 130.714 1.00 9.83 2MCG2989 ATOM 2761 OG SER 2 157 53.370 12.294 130.132 1.00 10.02 2MCG2990 ATOM 2762 N PRO 2 158 51.817 10.516 127.752 1.00 10.30 2MCG2991 ATOM 2763 CA PRO 2 158 51.656 9.488 126.721 1.00 10.38 2MCG2992 ATOM 2764 C PRO 2 158 52.385 8.232 127.063 1.00 10.41 2MCG2993 ATOM 2765 O PRO 2 158 53.149 8.231 128.052 1.00 10.71 2MCG2994 ATOM 2766 CB PRO 2 158 52.164 10.101 125.429 1.00 10.49 2MCG2995 ATOM 2767 CG PRO 2 158 52.324 11.559 125.709 1.00 10.50 2MCG2996 ATOM 2768 CD PRO 2 158 52.519 11.689 127.250 1.00 10.47 2MCG2997 ATOM 2769 N VAL 2 159 52.092 7.244 126.260 1.00 10.26 2MCG2998 ATOM 2770 CA VAL 2 159 52.762 5.890 126.466 1.00 10.18 2MCG2999 ATOM 2771 C VAL 2 159 52.892 5.496 124.975 1.00 10.19 2MCG3000 ATOM 2772 O VAL 2 159 51.875 5.513 124.252 1.00 10.14 2MCG3001 ATOM 2773 CB VAL 2 159 52.004 5.020 127.392 1.00 9.78 2MCG3002 ATOM 2774 CG1 VAL 2 159 51.038 5.764 128.349 1.00 9.88 2MCG3003 ATOM 2775 CG2 VAL 2 159 51.215 3.944 126.644 1.00 10.05 2MCG3004 ATOM 2776 N LYS 2 160 54.138 5.291 124.611 1.00 10.25 2MCG3005 ATOM 2777 CA LYS 2 160 54.431 5.082 123.164 1.00 10.39 2MCG3006 ATOM 2778 C LYS 2 160 55.080 3.739 122.990 1.00 10.10 2MCG3007 ATOM 2779 O LYS 2 160 55.815 3.603 122.019 1.00 10.48 2MCG3008 ATOM 2780 CB LYS 2 160 55.269 6.214 122.608 1.00 11.02 2MCG3009 ATOM 2781 CG LYS 2 160 54.497 7.368 121.962 1.00 11.51 2MCG3010 ATOM 2782 CD LYS 2 160 53.248 7.758 122.737 1.00 12.34 2MCG3011 ATOM 2783 CE LYS 2 160 52.239 8.520 121.893 1.00 12.50 2MCG3012 ATOM 2784 NZ LYS 2 160 50.845 8.309 122.450 1.00 13.07 2MCG3013 ATOM 2785 N ALA 2 161 54.795 2.809 123.880 1.00 9.91 2MCG3014 ATOM 2786 CA ALA 2 161 55.344 1.485 123.848 1.00 9.30 2MCG3015 ATOM 2787 C ALA 2 161 54.476 0.376 124.428 1.00 9.00 2MCG3016 ATOM 2788 O ALA 2 161 53.892 0.442 125.516 1.00 9.11 2MCG3017 ATOM 2789 CB ALA 2 161 56.641 1.427 124.670 1.00 9.51 2MCG3018 ATOM 2790 N GLY 2 162 54.494 -0.668 123.620 1.00 8.62 2MCG3019 ATOM 2791 CA GLY 2 162 53.869 -1.984 123.943 1.00 7.77 2MCG3020 ATOM 2792 C GLY 2 162 52.401 -1.736 123.544 1.00 7.35 2MCG3021 ATOM 2793 O GLY 2 162 51.580 -2.160 124.389 1.00 7.35 2MCG3022 ATOM 2794 N VAL 2 163 52.231 -1.078 122.371 1.00 6.76 2MCG3023 ATOM 2795 CA VAL 2 163 50.813 -0.756 122.079 1.00 6.29 2MCG3024 ATOM 2796 C VAL 2 163 50.171 -1.175 120.846 1.00 6.44 2MCG3025 ATOM 2797 O VAL 2 163 49.105 -0.452 120.601 1.00 7.12 2MCG3026 ATOM 2798 CB VAL 2 163 50.580 0.720 122.555 1.00 5.50 2MCG3027 ATOM 2799 CG1 VAL 2 163 51.821 1.551 122.313 1.00 5.09 2MCG3028 ATOM 2800 CG2 VAL 2 163 49.289 1.351 122.095 1.00 4.62 2MCG3029 ATOM 2801 N GLU 2 164 50.306 -2.329 120.266 1.00 6.29 2MCG3030 ATOM 2802 CA GLU 2 164 49.628 -2.712 118.996 1.00 6.06 2MCG3031 ATOM 2803 C GLU 2 164 48.194 -2.269 118.889 1.00 5.58 2MCG3032 ATOM 2804 O GLU 2 164 47.436 -2.239 119.883 1.00 5.53 2MCG3033 ATOM 2805 CB GLU 2 164 49.777 -4.236 118.840 1.00 7.07 2MCG3034 ATOM 2806 CG GLU 2 164 51.157 -4.858 119.024 1.00 8.49 2MCG3035 ATOM 2807 CD GLU 2 164 52.430 -4.483 118.338 1.00 8.91 2MCG3036 ATOM 2808 OE1 GLU 2 164 53.519 -5.126 118.335 1.00 8.85 2MCG3037 ATOM 2809 OE2 GLU 2 164 52.334 -3.397 117.721 1.00 9.14 2MCG3038 ATOM 2810 N THR 2 165 47.765 -1.774 117.712 1.00 4.95 2MCG3039 ATOM 2811 CA THR 2 165 46.442 -1.352 117.338 1.00 4.30 2MCG3040 ATOM 2812 C THR 2 165 45.975 -1.719 115.912 1.00 4.41 2MCG3041 ATOM 2813 O THR 2 165 46.328 -1.084 114.875 1.00 4.05 2MCG3042 ATOM 2814 CB THR 2 165 46.252 0.238 117.392 1.00 3.78 2MCG3043 ATOM 2815 OG1 THR 2 165 46.812 0.708 118.613 1.00 3.52 2MCG3044 ATOM 2816 CG2 THR 2 165 44.826 0.677 117.130 1.00 3.17 2MCG3045 ATOM 2817 N THR 2 166 45.125 -2.691 115.775 1.00 4.39 2MCG3046 ATOM 2818 CA THR 2 166 44.512 -3.202 114.578 1.00 4.59 2MCG3047 ATOM 2819 C THR 2 166 43.878 -2.138 113.685 1.00 4.51 2MCG3048 ATOM 2820 O THR 2 166 43.975 -0.941 113.985 1.00 4.43 2MCG3049 ATOM 2821 CB THR 2 166 43.348 -4.228 114.959 1.00 5.08 2MCG3050 ATOM 2822 OG1 THR 2 166 42.511 -3.521 115.933 1.00 5.64 2MCG3051 ATOM 2823 CG2 THR 2 166 43.905 -5.549 115.475 1.00 5.50 2MCG3052 ATOM 2824 N LYS 2 167 43.207 -2.604 112.652 1.00 4.44 2MCG3053 ATOM 2825 CA LYS 2 167 42.646 -1.674 111.642 1.00 4.71 2MCG3054 ATOM 2826 C LYS 2 167 41.173 -1.954 111.445 1.00 4.67 2MCG3055 ATOM 2827 O LYS 2 167 40.813 -3.138 111.434 1.00 4.54 2MCG3056 ATOM 2828 CB LYS 2 167 43.375 -1.900 110.313 1.00 5.06 2MCG3057 ATOM 2829 CG LYS 2 167 42.730 -3.144 109.616 1.00 5.24 2MCG3058 ATOM 2830 CD LYS 2 167 43.659 -3.715 108.558 1.00 5.75 2MCG3059 ATOM 2831 CE LYS 2 167 43.499 -3.064 107.199 1.00 4.99 2MCG3060 ATOM 2832 NZ LYS 2 167 44.048 -3.979 106.151 1.00 5.42 2MCG3061 ATOM 2833 N PRO 2 168 40.423 -0.904 111.190 1.00 4.72 2MCG3062 ATOM 2834 CA PRO 2 168 38.935 -1.057 111.125 1.00 4.98 2MCG3063 ATOM 2835 C PRO 2 168 38.545 -2.278 110.311 1.00 5.56 2MCG3064 ATOM 2836 O PRO 2 168 39.299 -2.850 109.486 1.00 5.51 2MCG3065 ATOM 2837 CB PRO 2 168 38.449 0.299 110.798 1.00 4.71 2MCG3066 ATOM 2838 CG PRO 2 168 39.592 1.235 111.224 1.00 4.57 2MCG3067 ATOM 2839 CD PRO 2 168 40.876 0.462 110.934 1.00 4.38 2MCG3068 ATOM 2840 N SER 2 169 37.326 -2.769 110.581 1.00 6.09 2MCG3069 ATOM 2841 CA SER 2 169 36.740 -3.938 109.984 1.00 6.65 2MCG3070 ATOM 2842 C SER 2 169 35.227 -3.906 110.036 1.00 6.94 2MCG3071 ATOM 2843 O SER 2 169 34.745 -3.669 111.127 1.00 6.58 2MCG3072 ATOM 2844 CB SER 2 169 37.132 -5.214 110.802 1.00 7.58 2MCG3073 ATOM 2845 OG SER 2 169 35.981 -6.137 110.724 1.00 7.81 2MCG3074 ATOM 2846 N LYS 2 170 34.619 -4.244 108.913 1.00 7.69 2MCG3075 ATOM 2847 CA LYS 2 170 33.114 -4.182 108.856 1.00 8.36 2MCG3076 ATOM 2848 C LYS 2 170 32.610 -5.191 109.878 1.00 8.52 2MCG3077 ATOM 2849 O LYS 2 170 33.437 -6.085 110.166 1.00 8.58 2MCG3078 ATOM 2850 CB LYS 2 170 32.592 -4.299 107.478 1.00 8.99 2MCG3079 ATOM 2851 CG LYS 2 170 32.226 -2.983 106.775 1.00 10.09 2MCG3080 ATOM 2852 CD LYS 2 170 31.523 -3.285 105.426 1.00 10.74 2MCG3081 ATOM 2853 CE LYS 2 170 30.155 -3.892 105.545 1.00 11.39 2MCG3082 ATOM 2854 NZ LYS 2 170 29.000 -2.985 105.660 1.00 11.30 2MCG3083 ATOM 2855 N GLN 2 171 31.360 -5.084 110.307 1.00 8.62 2MCG3084 ATOM 2856 CA GLN 2 171 30.971 -5.962 111.440 1.00 8.92 2MCG3085 ATOM 2857 C GLN 2 171 29.623 -6.568 111.603 1.00 9.24 2MCG3086 ATOM 2858 O GLN 2 171 29.075 -6.638 112.793 1.00 9.12 2MCG3087 ATOM 2859 CB GLN 2 171 31.403 -5.038 112.596 1.00 9.09 2MCG3088 ATOM 2860 CG GLN 2 171 30.555 -4.961 113.841 1.00 8.84 2MCG3089 ATOM 2861 CD GLN 2 171 31.364 -4.099 114.806 1.00 8.88 2MCG3090 ATOM 2862 OE1 GLN 2 171 32.540 -4.444 115.037 1.00 8.94 2MCG3091 ATOM 2863 NE2 GLN 2 171 30.698 -3.053 115.228 1.00 8.79 2MCG3092 ATOM 2864 N SER 2 172 29.044 -7.114 110.523 1.00 9.11 2MCG3093 ATOM 2865 CA SER 2 172 27.696 -7.738 110.607 1.00 8.97 2MCG3094 ATOM 2866 C SER 2 172 26.686 -6.623 110.373 1.00 9.08 2MCG3095 ATOM 2867 O SER 2 172 25.819 -6.772 109.478 1.00 9.10 2MCG3096 ATOM 2868 CB SER 2 172 27.513 -8.504 111.897 1.00 8.59 2MCG3097 ATOM 2869 OG SER 2 172 26.166 -8.638 112.313 1.00 8.49 2MCG3098 ATOM 2870 N ASN 2 173 26.828 -5.580 111.168 1.00 9.04 2MCG3099 ATOM 2871 CA ASN 2 173 25.998 -4.331 110.934 1.00 9.11 2MCG3100 ATOM 2872 C ASN 2 173 26.694 -3.611 109.776 1.00 9.24 2MCG3101 ATOM 2873 O ASN 2 173 27.028 -4.305 108.774 1.00 9.41 2MCG3102 ATOM 2874 CB ASN 2 173 25.825 -3.576 112.222 1.00 8.24 2MCG3103 ATOM 2875 CG ASN 2 173 27.055 -3.176 113.003 1.00 7.58 2MCG3104 ATOM 2876 OD1 ASN 2 173 27.084 -2.128 113.652 1.00 7.03 2MCG3105 ATOM 2877 ND2 ASN 2 173 28.120 -3.961 112.977 1.00 8.03 2MCG3106 ATOM 2878 N ASN 2 174 26.845 -2.308 109.832 1.00 9.63 2MCG3107 ATOM 2879 CA ASN 2 174 27.712 -1.639 108.843 1.00 10.01 2MCG3108 ATOM 2880 C ASN 2 174 28.497 -0.517 109.549 1.00 9.92 2MCG3109 ATOM 2881 O ASN 2 174 28.759 0.589 109.027 1.00 10.40 2MCG3110 ATOM 2882 CB ASN 2 174 27.271 -1.395 107.474 1.00 11.29 2MCG3111 ATOM 2883 CG ASN 2 174 25.933 -1.820 106.954 1.00 12.37 2MCG3112 ATOM 2884 OD1 ASN 2 174 24.930 -1.017 106.865 1.00 12.79 2MCG3113 ATOM 2885 ND2 ASN 2 174 25.906 -3.113 106.545 1.00 12.72 2MCG3114 ATOM 2886 N LYS 2 175 28.995 -0.954 110.676 1.00 9.37 2MCG3115 ATOM 2887 CA LYS 2 175 29.947 -0.259 111.536 1.00 8.41 2MCG3116 ATOM 2888 C LYS 2 175 31.117 -1.231 111.685 1.00 8.25 2MCG3117 ATOM 2889 O LYS 2 175 31.033 -2.466 111.380 1.00 8.19 2MCG3118 ATOM 2890 CB LYS 2 175 29.222 0.110 112.782 1.00 8.76 2MCG3119 ATOM 2891 CG LYS 2 175 27.760 0.565 112.421 1.00 8.62 2MCG3120 ATOM 2892 CD LYS 2 175 27.380 1.580 113.514 1.00 8.69 2MCG3121 ATOM 2893 CE LYS 2 175 26.104 2.286 113.183 1.00 9.09 2MCG3122 ATOM 2894 NZ LYS 2 175 24.922 1.374 113.284 1.00 9.21 2MCG3123 ATOM 2895 N TYR 2 176 32.228 -0.704 112.116 1.00 7.53 2MCG3124 ATOM 2896 CA TYR 2 176 33.524 -1.369 112.146 1.00 7.36 2MCG3125 ATOM 2897 C TYR 2 176 34.071 -1.394 113.581 1.00 7.33 2MCG3126 ATOM 2898 O TYR 2 176 33.682 -0.492 114.349 1.00 7.05 2MCG3127 ATOM 2899 CB TYR 2 176 34.488 -0.542 111.309 1.00 7.51 2MCG3128 ATOM 2900 CG TYR 2 176 34.351 -0.220 109.850 1.00 8.26 2MCG3129 ATOM 2901 CD1 TYR 2 176 33.194 0.205 109.181 1.00 7.98 2MCG3130 ATOM 2902 CD2 TYR 2 176 35.545 -0.282 109.084 1.00 8.01 2MCG3131 ATOM 2903 CE1 TYR 2 176 33.194 0.496 107.833 1.00 8.14 2MCG3132 ATOM 2904 CE2 TYR 2 176 35.562 0.021 107.725 1.00 8.24 2MCG3133 ATOM 2905 CZ TYR 2 176 34.373 0.410 107.108 1.00 8.32 2MCG3134 ATOM 2906 OH TYR 2 176 34.508 0.705 105.770 1.00 8.15 2MCG3135 ATOM 2907 N ALA 2 177 34.922 -2.371 113.825 1.00 7.02 2MCG3136 ATOM 2908 CA ALA 2 177 35.537 -2.477 115.184 1.00 7.05 2MCG3137 ATOM 2909 C ALA 2 177 37.027 -2.232 114.987 1.00 6.94 2MCG3138 ATOM 2910 O ALA 2 177 37.481 -1.901 113.845 1.00 7.47 2MCG3139 ATOM 2911 CB ALA 2 177 35.141 -3.772 115.838 1.00 6.28 2MCG3140 ATOM 2912 N ALA 2 178 37.779 -2.276 116.022 1.00 6.60 2MCG3141 ATOM 2913 CA ALA 2 178 39.256 -2.167 116.028 1.00 6.15 2MCG3142 ATOM 2914 C ALA 2 178 39.559 -2.356 117.515 1.00 5.82 2MCG3143 ATOM 2915 O ALA 2 178 38.701 -1.777 118.234 1.00 5.66 2MCG3144 ATOM 2916 CB ALA 2 178 39.713 -0.896 115.370 1.00 5.97 2MCG3145 ATOM 2917 N SER 2 179 40.511 -3.173 117.877 1.00 5.45 2MCG3146 ATOM 2918 CA SER 2 179 40.848 -3.200 119.344 1.00 5.24 2MCG3147 ATOM 2919 C SER 2 179 42.170 -2.453 119.465 1.00 5.14 2MCG3148 ATOM 2920 O SER 2 179 42.888 -2.421 118.431 1.00 5.24 2MCG3149 ATOM 2921 CB SER 2 179 40.808 -4.592 119.891 1.00 4.74 2MCG3150 ATOM 2922 OG SER 2 179 41.475 -5.476 119.047 1.00 4.88 2MCG3151 ATOM 2923 N SER 2 180 42.413 -1.789 120.575 1.00 4.96 2MCG3152 ATOM 2924 CA SER 2 180 43.720 -1.198 120.852 1.00 5.26 2MCG3153 ATOM 2925 C SER 2 180 44.329 -1.994 122.021 1.00 5.28 2MCG3154 ATOM 2926 O SER 2 180 43.504 -2.146 122.969 1.00 5.52 2MCG3155 ATOM 2927 CB SER 2 180 43.788 0.283 121.175 1.00 5.31 2MCG3156 ATOM 2928 OG SER 2 180 45.238 0.568 121.067 1.00 5.61 2MCG3157 ATOM 2929 N TYR 2 181 45.559 -2.392 121.956 1.00 5.22 2MCG3158 ATOM 2930 CA TYR 2 181 46.029 -3.250 123.109 1.00 5.44 2MCG3159 ATOM 2931 C TYR 2 181 47.367 -2.736 123.562 1.00 5.58 2MCG3160 ATOM 2932 O TYR 2 181 48.181 -2.322 122.714 1.00 5.41 2MCG3161 ATOM 2933 CB TYR 2 181 45.806 -4.732 122.791 1.00 5.64 2MCG3162 ATOM 2934 CG TYR 2 181 46.832 -5.517 122.021 1.00 5.70 2MCG3163 ATOM 2935 CD1 TYR 2 181 46.735 -5.724 120.631 1.00 5.63 2MCG3164 ATOM 2936 CD2 TYR 2 181 47.971 -6.050 122.672 1.00 5.62 2MCG3165 ATOM 2937 CE1 TYR 2 181 47.719 -6.393 119.933 1.00 5.35 2MCG3166 ATOM 2938 CE2 TYR 2 181 48.936 -6.747 121.988 1.00 5.49 2MCG3167 ATOM 2939 CZ TYR 2 181 48.809 -6.912 120.595 1.00 5.56 2MCG3168 ATOM 2940 OH TYR 2 181 49.802 -7.636 119.952 1.00 5.21 2MCG3169 ATOM 2941 N LEU 2 182 47.565 -2.689 124.908 1.00 5.56 2MCG3170 ATOM 2942 CA LEU 2 182 48.774 -2.246 125.544 1.00 5.64 2MCG3171 ATOM 2943 C LEU 2 182 49.287 -3.215 126.585 1.00 5.89 2MCG3172 ATOM 2944 O LEU 2 182 48.605 -3.417 127.646 1.00 6.11 2MCG3173 ATOM 2945 CB LEU 2 182 48.489 -0.877 126.260 1.00 5.44 2MCG3174 ATOM 2946 CG LEU 2 182 49.698 -0.003 126.507 1.00 5.77 2MCG3175 ATOM 2947 CD1 LEU 2 182 49.394 1.309 127.252 1.00 6.05 2MCG3176 ATOM 2948 CD2 LEU 2 182 50.784 -0.709 127.314 1.00 5.83 2MCG3177 ATOM 2949 N SER 2 183 50.520 -3.657 126.445 1.00 6.14 2MCG3178 ATOM 2950 CA SER 2 183 51.122 -4.689 127.304 1.00 6.05 2MCG3179 ATOM 2951 C SER 2 183 51.979 -4.221 128.472 1.00 6.26 2MCG3180 ATOM 2952 O SER 2 183 53.057 -3.593 128.290 1.00 6.17 2MCG3181 ATOM 2953 CB SER 2 183 52.049 -5.586 126.406 1.00 5.64 2MCG3182 ATOM 2954 OG SER 2 183 52.990 -4.724 125.782 1.00 4.80 2MCG3183 ATOM 2955 N LEU 2 184 51.551 -4.576 129.675 1.00 6.34 2MCG3184 ATOM 2956 CA LEU 2 184 52.277 -4.194 130.868 1.00 6.48 2MCG3185 ATOM 2957 C LEU 2 184 52.466 -5.340 131.863 1.00 6.63 2MCG3186 ATOM 2958 O LEU 2 184 51.903 -6.425 131.881 1.00 6.73 2MCG3187 ATOM 2959 CB LEU 2 184 51.939 -2.891 131.481 1.00 6.70 2MCG3188 ATOM 2960 CG LEU 2 184 50.905 -1.935 131.019 1.00 6.71 2MCG3189 ATOM 2961 CD1 LEU 2 184 49.833 -1.712 132.084 1.00 6.79 2MCG3190 ATOM 2962 CD2 LEU 2 184 51.655 -0.624 130.675 1.00 6.72 2MCG3191 ATOM 2963 N THR 2 185 53.482 -4.993 132.660 1.00 6.65 2MCG3192 ATOM 2964 CA THR 2 185 53.967 -5.803 133.774 1.00 6.45 2MCG3193 ATOM 2965 C THR 2 185 53.045 -5.412 134.900 1.00 6.76 2MCG3194 ATOM 2966 O THR 2 185 52.666 -4.215 134.958 1.00 6.78 2MCG3195 ATOM 2967 CB THR 2 185 55.431 -5.256 134.012 1.00 6.00 2MCG3196 ATOM 2968 OG1 THR 2 185 55.218 -3.950 134.597 1.00 5.46 2MCG3197 ATOM 2969 CG2 THR 2 185 56.192 -5.206 132.684 1.00 5.78 2MCG3198 ATOM 2970 N PRO 2 186 52.745 -6.372 135.724 1.00 7.01 2MCG3199 ATOM 2971 CA PRO 2 186 51.803 -6.138 136.873 1.00 7.12 2MCG3200 ATOM 2972 C PRO 2 186 52.244 -4.903 137.644 1.00 7.01 2MCG3201 ATOM 2973 O PRO 2 186 51.486 -4.012 138.098 1.00 6.95 2MCG3202 ATOM 2974 CB PRO 2 186 51.798 -7.445 137.620 1.00 7.16 2MCG3203 ATOM 2975 CG PRO 2 186 52.902 -8.312 137.014 1.00 7.21 2MCG3204 ATOM 2976 CD PRO 2 186 53.027 -7.809 135.566 1.00 6.95 2MCG3205 ATOM 2977 N GLU 2 187 53.530 -4.829 137.739 1.00 7.09 2MCG3206 ATOM 2978 CA GLU 2 187 54.298 -3.810 138.479 1.00 7.45 2MCG3207 ATOM 2979 C GLU 2 187 54.037 -2.449 137.914 1.00 7.32 2MCG3208 ATOM 2980 O GLU 2 187 53.815 -1.428 138.637 1.00 7.36 2MCG3209 ATOM 2981 CB GLU 2 187 55.782 -4.312 138.401 1.00 8.06 2MCG3210 ATOM 2982 CG GLU 2 187 55.717 -5.881 138.179 1.00 8.78 2MCG3211 ATOM 2983 CD GLU 2 187 56.994 -6.609 138.046 1.00 9.56 2MCG3212 ATOM 2984 OE1 GLU 2 187 57.664 -6.843 137.023 1.00 9.38 2MCG3213 ATOM 2985 OE2 GLU 2 187 57.363 -7.006 139.215 1.00 10.03 2MCG3214 ATOM 2986 N GLN 2 188 53.982 -2.428 136.609 1.00 7.10 2MCG3215 ATOM 2987 CA GLN 2 188 53.840 -1.096 135.872 1.00 7.22 2MCG3216 ATOM 2988 C GLN 2 188 52.381 -0.732 136.010 1.00 6.88 2MCG3217 ATOM 2989 O GLN 2 188 52.048 0.466 136.068 1.00 7.14 2MCG3218 ATOM 2990 CB GLN 2 188 54.598 -1.230 134.627 1.00 7.64 2MCG3219 ATOM 2991 CG GLN 2 188 54.271 -0.708 133.279 1.00 8.40 2MCG3220 ATOM 2992 CD GLN 2 188 55.029 -1.604 132.277 1.00 8.62 2MCG3221 ATOM 2993 OE1 GLN 2 188 55.198 -2.777 132.684 1.00 8.71 2MCG3222 ATOM 2994 NE2 GLN 2 188 55.413 -1.053 131.143 1.00 8.80 2MCG3223 ATOM 2995 N TRP 2 189 51.572 -1.764 136.103 1.00 6.66 2MCG3224 ATOM 2996 CA TRP 2 189 50.084 -1.523 136.252 1.00 6.32 2MCG3225 ATOM 2997 C TRP 2 189 49.965 -0.777 137.575 1.00 6.56 2MCG3226 ATOM 2998 O TRP 2 189 49.378 0.359 137.625 1.00 6.71 2MCG3227 ATOM 2999 CB TRP 2 189 49.340 -2.781 135.964 1.00 5.21 2MCG3228 ATOM 3000 CG TRP 2 189 48.002 -3.168 136.417 1.00 4.72 2MCG3229 ATOM 3001 CD1 TRP 2 189 47.618 -4.272 137.138 1.00 4.40 2MCG3230 ATOM 3002 CD2 TRP 2 189 46.757 -2.458 136.175 1.00 4.36 2MCG3231 ATOM 3003 NE1 TRP 2 189 46.234 -4.292 137.337 1.00 3.84 2MCG3232 ATOM 3004 CE2 TRP 2 189 45.706 -3.176 136.755 1.00 3.92 2MCG3233 ATOM 3005 CE3 TRP 2 189 46.479 -1.281 135.449 1.00 4.58 2MCG3234 ATOM 3006 CZ2 TRP 2 189 44.406 -2.754 136.674 1.00 3.88 2MCG3235 ATOM 3007 CZ3 TRP 2 189 45.205 -0.827 135.387 1.00 4.11 2MCG3236 ATOM 3008 CH2 TRP 2 189 44.179 -1.552 135.990 1.00 4.62 2MCG3237 ATOM 3009 N LYS 2 190 50.613 -1.332 138.633 1.00 6.58 2MCG3238 ATOM 3010 CA LYS 2 190 50.376 -0.786 139.994 1.00 6.34 2MCG3239 ATOM 3011 C LYS 2 190 51.179 0.508 140.241 1.00 6.45 2MCG3240 ATOM 3012 O LYS 2 190 50.875 1.236 141.198 1.00 6.06 2MCG3241 ATOM 3013 CB LYS 2 190 50.629 -1.716 141.171 1.00 5.69 2MCG3242 ATOM 3014 CG LYS 2 190 50.955 -3.159 141.011 1.00 5.14 2MCG3243 ATOM 3015 CD LYS 2 190 49.863 -3.967 140.382 1.00 4.72 2MCG3244 ATOM 3016 CE LYS 2 190 48.775 -4.330 141.293 1.00 5.11 2MCG3245 ATOM 3017 NZ LYS 2 190 47.382 -4.138 140.901 1.00 5.50 2MCG3246 ATOM 3018 N SER 2 191 52.214 0.691 139.444 1.00 6.57 2MCG3247 ATOM 3019 CA SER 2 191 53.063 1.848 139.501 1.00 6.94 2MCG3248 ATOM 3020 C SER 2 191 52.271 3.139 139.176 1.00 7.27 2MCG3249 ATOM 3021 O SER 2 191 52.466 4.154 139.892 1.00 7.55 2MCG3250 ATOM 3022 CB SER 2 191 54.243 1.853 138.529 1.00 6.78 2MCG3251 ATOM 3023 OG SER 2 191 54.915 0.648 138.410 1.00 6.84 2MCG3252 ATOM 3024 N HIS 2 192 51.478 3.061 138.137 1.00 7.54 2MCG3253 ATOM 3025 CA HIS 2 192 50.768 4.277 137.668 1.00 8.09 2MCG3254 ATOM 3026 C HIS 2 192 49.349 4.185 138.256 1.00 8.33 2MCG3255 ATOM 3027 O HIS 2 192 48.954 3.054 138.585 1.00 8.20 2MCG3256 ATOM 3028 CB HIS 2 192 50.816 4.516 136.187 1.00 8.34 2MCG3257 ATOM 3029 CG HIS 2 192 52.061 4.357 135.397 1.00 8.54 2MCG3258 ATOM 3030 ND1 HIS 2 192 52.631 3.134 135.051 1.00 8.62 2MCG3259 ATOM 3031 CD2 HIS 2 192 52.825 5.281 134.789 1.00 8.73 2MCG3260 ATOM 3032 CE1 HIS 2 192 53.708 3.362 134.313 1.00 9.02 2MCG3261 ATOM 3033 NE2 HIS 2 192 53.846 4.653 134.134 1.00 8.95 2MCG3262 ATOM 3034 N ARG 2 193 48.675 5.335 138.337 1.00 8.65 2MCG3263 ATOM 3035 CA ARG 2 193 47.370 5.434 138.929 1.00 8.80 2MCG3264 ATOM 3036 C ARG 2 193 46.160 5.097 138.055 1.00 8.53 2MCG3265 ATOM 3037 O ARG 2 193 45.080 4.689 138.557 1.00 8.50 2MCG3266 ATOM 3038 CB ARG 2 193 47.065 6.884 139.408 1.00 10.16 2MCG3267 ATOM 3039 CG ARG 2 193 47.591 7.089 140.847 1.00 12.03 2MCG3268 ATOM 3040 CD ARG 2 193 48.699 8.159 140.715 1.00 13.00 2MCG3269 ATOM 3041 NE ARG 2 193 47.905 9.414 140.671 1.00 14.01 2MCG3270 ATOM 3042 CZ ARG 2 193 48.433 10.528 140.146 1.00 14.41 2MCG3271 ATOM 3043 NH1 ARG 2 193 49.679 10.502 139.665 1.00 14.25 2MCG3272 ATOM 3044 NH2 ARG 2 193 47.599 11.587 140.124 1.00 14.55 2MCG3273 ATOM 3045 N SER 2 194 46.329 5.392 136.798 1.00 8.14 2MCG3274 ATOM 3046 CA SER 2 194 45.280 5.087 135.798 1.00 7.67 2MCG3275 ATOM 3047 C SER 2 194 45.981 4.990 134.447 1.00 7.31 2MCG3276 ATOM 3048 O SER 2 194 47.126 5.459 134.283 1.00 7.26 2MCG3277 ATOM 3049 CB SER 2 194 44.179 6.124 135.874 1.00 8.06 2MCG3278 ATOM 3050 OG SER 2 194 44.694 7.477 135.900 1.00 8.27 2MCG3279 ATOM 3051 N TYR 2 195 45.259 4.367 133.551 1.00 6.89 2MCG3280 ATOM 3052 CA TYR 2 195 45.584 4.328 132.110 1.00 6.03 2MCG3281 ATOM 3053 C TYR 2 195 44.337 4.766 131.338 1.00 5.86 2MCG3282 ATOM 3054 O TYR 2 195 43.274 4.164 131.602 1.00 5.73 2MCG3283 ATOM 3055 CB TYR 2 195 45.917 2.881 131.699 1.00 4.60 2MCG3284 ATOM 3056 CG TYR 2 195 47.362 2.578 132.024 1.00 3.96 2MCG3285 ATOM 3057 CD1 TYR 2 195 48.297 2.403 130.993 1.00 3.44 2MCG3286 ATOM 3058 CD2 TYR 2 195 47.794 2.510 133.344 1.00 3.48 2MCG3287 ATOM 3059 CE1 TYR 2 195 49.627 2.150 131.281 1.00 3.22 2MCG3288 ATOM 3060 CE2 TYR 2 195 49.127 2.239 133.645 1.00 3.23 2MCG3289 ATOM 3061 CZ TYR 2 195 50.043 2.075 132.623 1.00 3.03 2MCG3290 ATOM 3062 OH TYR 2 195 51.353 1.822 132.933 1.00 2.92 2MCG3291 ATOM 3063 N SER 2 196 44.515 5.748 130.422 1.00 5.88 2MCG3292 ATOM 3064 CA SER 2 196 43.349 6.069 129.543 1.00 5.33 2MCG3293 ATOM 3065 C SER 2 196 43.662 5.697 128.076 1.00 5.02 2MCG3294 ATOM 3066 O SER 2 196 44.730 5.887 127.539 1.00 5.00 2MCG3295 ATOM 3067 CB SER 2 196 42.734 7.386 129.650 1.00 5.27 2MCG3296 ATOM 3068 OG SER 2 196 43.302 8.542 129.184 1.00 5.64 2MCG3297 ATOM 3069 N CYS 2 197 42.641 5.104 127.494 1.00 4.78 2MCG3298 ATOM 3070 CA CYS 2 197 42.604 4.690 126.111 1.00 4.68 2MCG3299 ATOM 3071 C CYS 2 197 41.937 5.924 125.462 1.00 4.62 2MCG3300 ATOM 3072 O CYS 2 197 40.709 5.926 125.644 1.00 4.86 2MCG3301 ATOM 3073 CB CYS 2 197 41.732 3.468 125.823 1.00 4.58 2MCG3302 ATOM 3074 SG CYS 2 197 41.688 3.151 124.083 1.00 4.67 2MCG3303 ATOM 3075 N GLN 2 198 42.697 6.781 124.880 1.00 4.43 2MCG3304 ATOM 3076 CA GLN 2 198 42.142 7.997 124.265 1.00 4.34 2MCG3305 ATOM 3077 C GLN 2 198 41.909 7.829 122.778 1.00 4.20 2MCG3306 ATOM 3078 O GLN 2 198 42.875 7.492 122.051 1.00 4.51 2MCG3307 ATOM 3079 CB GLN 2 198 43.138 9.125 124.570 1.00 4.83 2MCG3308 ATOM 3080 CG GLN 2 198 42.459 10.460 124.335 1.00 5.77 2MCG3309 ATOM 3081 CD GLN 2 198 42.896 11.063 123.019 1.00 5.95 2MCG3310 ATOM 3082 OE1 GLN 2 198 42.563 12.204 122.739 1.00 6.16 2MCG3311 ATOM 3083 NE2 GLN 2 198 43.681 10.284 122.281 1.00 6.28 2MCG3312 ATOM 3084 N VAL 2 199 40.700 8.060 122.318 1.00 4.01 2MCG3313 ATOM 3085 CA VAL 2 199 40.381 7.766 120.881 1.00 3.95 2MCG3314 ATOM 3086 C VAL 2 199 39.667 8.944 120.266 1.00 3.90 2MCG3315 ATOM 3087 O VAL 2 199 38.795 9.562 120.919 1.00 4.37 2MCG3316 ATOM 3088 CB VAL 2 199 39.822 6.335 120.842 1.00 3.42 2MCG3317 ATOM 3089 CG1 VAL 2 199 38.909 6.055 122.021 1.00 3.56 2MCG3318 ATOM 3090 CG2 VAL 2 199 39.094 5.888 119.606 1.00 3.23 2MCG3319 ATOM 3091 N THR 2 200 40.117 9.355 119.060 1.00 3.64 2MCG3320 ATOM 3092 CA THR 2 200 39.410 10.361 118.281 1.00 3.04 2MCG3321 ATOM 3093 C THR 2 200 38.989 9.841 116.896 1.00 2.84 2MCG3322 ATOM 3094 O THR 2 200 39.786 9.336 116.152 1.00 2.69 2MCG3323 ATOM 3095 CB THR 2 200 40.233 11.676 117.983 1.00 2.84 2MCG3324 ATOM 3096 OG1 THR 2 200 39.494 12.131 116.779 1.00 2.36 2MCG3325 ATOM 3097 CG2 THR 2 200 41.677 11.482 117.652 1.00 2.63 2MCG3326 ATOM 3098 N HIS 2 201 37.768 10.049 116.522 1.00 2.93 2MCG3327 ATOM 3099 CA HIS 2 201 37.082 9.683 115.319 1.00 2.57 2MCG3328 ATOM 3100 C HIS 2 201 36.159 10.815 114.817 1.00 2.66 2MCG3329 ATOM 3101 O HIS 2 201 35.236 11.167 115.529 1.00 2.57 2MCG3330 ATOM 3102 CB HIS 2 201 36.144 8.473 115.494 1.00 2.13 2MCG3331 ATOM 3103 CG HIS 2 201 35.072 8.131 114.529 1.00 2.00 2MCG3332 ATOM 3104 ND1 HIS 2 201 35.263 7.480 113.321 1.00 2.00 2MCG3333 ATOM 3105 CD2 HIS 2 201 33.729 8.293 114.630 1.00 2.00 2MCG3334 ATOM 3106 CE1 HIS 2 201 34.113 7.297 112.724 1.00 2.00 2MCG3335 ATOM 3107 NE2 HIS 2 201 33.154 7.768 113.483 1.00 2.00 2MCG3336 ATOM 3108 N GLU 2 202 36.363 11.233 113.598 1.00 2.75 2MCG3337 ATOM 3109 CA GLU 2 202 35.623 12.206 112.869 1.00 2.75 2MCG3338 ATOM 3110 C GLU 2 202 35.527 13.458 113.730 1.00 3.11 2MCG3339 ATOM 3111 O GLU 2 202 34.354 13.856 113.834 1.00 3.26 2MCG3340 ATOM 3112 CB GLU 2 202 34.149 11.899 112.693 1.00 2.00 2MCG3341 ATOM 3113 CG GLU 2 202 33.683 11.082 111.529 1.00 2.26 2MCG3342 ATOM 3114 CD GLU 2 202 33.883 11.659 110.129 1.00 2.00 2MCG3343 ATOM 3115 OE1 GLU 2 202 34.617 11.135 109.335 1.00 2.00 2MCG3344 ATOM 3116 OE2 GLU 2 202 33.251 12.697 109.939 1.00 2.00 2MCG3345 ATOM 3117 N GLY 2 203 36.629 13.906 114.237 1.00 3.35 2MCG3346 ATOM 3118 CA GLY 2 203 36.550 15.093 115.122 1.00 4.09 2MCG3347 ATOM 3119 C GLY 2 203 36.401 14.650 116.567 1.00 4.49 2MCG3348 ATOM 3120 O GLY 2 203 37.285 14.995 117.388 1.00 4.86 2MCG3349 ATOM 3121 N SER 2 204 35.385 13.864 116.860 1.00 4.99 2MCG3350 ATOM 3122 CA SER 2 204 35.062 13.546 118.284 1.00 5.26 2MCG3351 ATOM 3123 C SER 2 204 36.209 12.762 118.911 1.00 5.33 2MCG3352 ATOM 3124 O SER 2 204 36.829 11.900 118.320 1.00 5.13 2MCG3353 ATOM 3125 CB SER 2 204 33.740 12.861 118.491 1.00 5.60 2MCG3354 ATOM 3126 OG SER 2 204 32.719 13.492 117.686 1.00 6.09 2MCG3355 ATOM 3127 N THR 2 205 36.444 13.136 120.162 1.00 5.60 2MCG3356 ATOM 3128 CA THR 2 205 37.441 12.488 121.043 1.00 5.56 2MCG3357 ATOM 3129 C THR 2 205 36.577 11.918 122.192 1.00 5.39 2MCG3358 ATOM 3130 O THR 2 205 35.514 12.476 122.454 1.00 5.22 2MCG3359 ATOM 3131 CB THR 2 205 38.530 13.431 121.618 1.00 5.64 2MCG3360 ATOM 3132 OG1 THR 2 205 39.758 12.702 121.731 1.00 5.64 2MCG3361 ATOM 3133 CG2 THR 2 205 38.104 13.939 123.034 1.00 5.99 2MCG3362 ATOM 3134 N VAL 2 206 37.073 10.871 122.757 1.00 5.34 2MCG3363 ATOM 3135 CA VAL 2 206 36.369 10.040 123.754 1.00 5.29 2MCG3364 ATOM 3136 C VAL 2 206 37.549 9.289 124.456 1.00 5.16 2MCG3365 ATOM 3137 O VAL 2 206 38.347 8.715 123.674 1.00 4.99 2MCG3366 ATOM 3138 CB VAL 2 206 35.473 8.936 123.198 1.00 5.54 2MCG3367 ATOM 3139 CG1 VAL 2 206 34.523 8.370 124.285 1.00 5.65 2MCG3368 ATOM 3140 CG2 VAL 2 206 34.706 9.270 121.932 1.00 5.89 2MCG3369 ATOM 3141 N GLU 2 207 37.540 9.348 125.737 1.00 4.87 2MCG3370 ATOM 3142 CA GLU 2 207 38.743 8.830 126.447 1.00 4.98 2MCG3371 ATOM 3143 C GLU 2 207 38.163 8.062 127.641 1.00 4.75 2MCG3372 ATOM 3144 O GLU 2 207 37.339 8.668 128.297 1.00 4.12 2MCG3373 ATOM 3145 CB GLU 2 207 39.693 9.863 126.988 1.00 5.45 2MCG3374 ATOM 3146 CG GLU 2 207 40.912 9.382 127.795 1.00 6.00 2MCG3375 ATOM 3147 CD GLU 2 207 41.608 10.469 128.557 1.00 6.64 2MCG3376 ATOM 3148 OE1 GLU 2 207 42.354 11.310 128.076 1.00 7.35 2MCG3377 ATOM 3149 OE2 GLU 2 207 41.337 10.495 129.784 1.00 7.09 2MCG3378 ATOM 3150 N LYS 2 208 38.677 6.826 127.693 1.00 4.97 2MCG3379 ATOM 3151 CA LYS 2 208 38.126 6.015 128.855 1.00 5.25 2MCG3380 ATOM 3152 C LYS 2 208 39.373 5.623 129.621 1.00 5.69 2MCG3381 ATOM 3153 O LYS 2 208 40.424 5.357 129.080 1.00 5.26 2MCG3382 ATOM 3154 CB LYS 2 208 37.054 5.076 128.515 1.00 4.96 2MCG3383 ATOM 3155 CG LYS 2 208 35.704 5.816 128.591 1.00 4.84 2MCG3384 ATOM 3156 CD LYS 2 208 34.560 5.121 127.908 1.00 4.54 2MCG3385 ATOM 3157 CE LYS 2 208 33.218 5.671 128.440 1.00 4.54 2MCG3386 ATOM 3158 NZ LYS 2 208 32.147 5.387 127.438 1.00 3.69 2MCG3387 ATOM 3159 N THR 2 209 39.147 5.787 130.937 1.00 6.34 2MCG3388 ATOM 3160 CA THR 2 209 40.281 5.684 131.887 1.00 7.15 2MCG3389 ATOM 3161 C THR 2 209 39.972 4.397 132.641 1.00 7.30 2MCG3390 ATOM 3162 O THR 2 209 38.781 4.164 132.837 1.00 7.18 2MCG3391 ATOM 3163 CB THR 2 209 40.540 6.934 132.759 1.00 7.58 2MCG3392 ATOM 3164 OG1 THR 2 209 39.478 7.935 132.617 1.00 8.43 2MCG3393 ATOM 3165 CG2 THR 2 209 41.894 7.630 132.452 1.00 8.35 2MCG3394 ATOM 3166 N VAL 2 210 41.037 3.629 132.874 1.00 7.46 2MCG3395 ATOM 3167 CA VAL 2 210 40.904 2.445 133.692 1.00 7.74 2MCG3396 ATOM 3168 C VAL 2 210 42.019 2.527 134.753 1.00 8.29 2MCG3397 ATOM 3169 O VAL 2 210 43.109 2.954 134.463 1.00 7.94 2MCG3398 ATOM 3170 CB VAL 2 210 40.776 1.065 133.114 1.00 7.20 2MCG3399 ATOM 3171 CG1 VAL 2 210 42.002 0.238 133.195 1.00 6.59 2MCG3400 ATOM 3172 CG2 VAL 2 210 39.572 0.465 133.907 1.00 6.91 2MCG3401 ATOM 3173 N ALA 2 211 41.499 2.155 135.962 1.00 8.83 2MCG3402 ATOM 3174 CA ALA 2 211 42.355 2.135 137.144 1.00 9.43 2MCG3403 ATOM 3175 C ALA 2 211 42.375 0.728 137.778 1.00 10.04 2MCG3404 ATOM 3176 O ALA 2 211 41.344 0.061 137.923 1.00 9.83 2MCG3405 ATOM 3177 CB ALA 2 211 42.007 3.186 138.163 1.00 8.98 2MCG3406 ATOM 3178 N PRO 2 212 43.601 0.344 138.120 1.00 10.60 2MCG3407 ATOM 3179 CA PRO 2 212 43.858 -0.902 138.828 1.00 11.37 2MCG3408 ATOM 3180 C PRO 2 212 43.005 -0.986 140.085 1.00 12.33 2MCG3409 ATOM 3181 O PRO 2 212 43.603 -0.929 141.172 1.00 12.35 2MCG3410 ATOM 3182 CB PRO 2 212 45.332 -0.837 139.213 1.00 11.10 2MCG3411 ATOM 3183 CG PRO 2 212 45.713 0.607 139.068 1.00 10.90 2MCG3412 ATOM 3184 CD PRO 2 212 44.827 1.163 138.001 1.00 10.66 2MCG3413 ATOM 3185 N THR 2 213 41.686 -1.121 139.925 1.00 13.49 2MCG3414 ATOM 3186 CA THR 2 213 40.788 -1.099 141.057 1.00 14.55 2MCG3415 ATOM 3187 C THR 2 213 39.418 -1.702 141.031 1.00 15.52 2MCG3416 ATOM 3188 O THR 2 213 38.477 -0.955 140.650 1.00 15.49 2MCG3417 ATOM 3189 CB THR 2 213 40.600 0.477 141.418 1.00 14.24 2MCG3418 ATOM 3190 OG1 THR 2 213 41.968 0.847 141.790 1.00 14.27 2MCG3419 ATOM 3191 CG2 THR 2 213 39.603 0.746 142.509 1.00 14.40 2MCG3420 ATOM 3192 N GLU 2 214 39.306 -2.967 141.518 1.00 16.47 2MCG3421 ATOM 3193 CA GLU 2 214 37.955 -3.544 141.704 1.00 17.65 2MCG3422 ATOM 3194 C GLU 2 214 37.856 -4.938 142.321 1.00 18.53 2MCG3423 ATOM 3195 O GLU 2 214 36.873 -5.457 142.952 1.00 18.42 2MCG3424 ATOM 3196 CB GLU 2 214 37.358 -3.679 140.280 1.00 16.85 2MCG3425 ATOM 3197 CG GLU 2 214 38.269 -4.569 139.364 1.00 16.75 2MCG3426 ATOM 3198 CD GLU 2 214 37.393 -5.266 138.375 1.00 17.01 2MCG3427 ATOM 3199 OE1 GLU 2 214 37.358 -6.432 138.070 1.00 17.36 2MCG3428 ATOM 3200 OE2 GLU 2 214 36.568 -4.445 137.865 1.00 17.55 2MCG3429 ATOM 3201 N CYS 2 215 38.925 -5.655 142.052 1.00 19.42 2MCG3430 ATOM 3202 CA CYS 2 215 39.110 -7.105 142.321 1.00 20.41 2MCG3431 ATOM 3203 C CYS 2 215 40.215 -7.485 141.319 1.00 20.94 2MCG3432 ATOM 3204 O CYS 2 215 41.175 -6.635 141.351 1.00 20.97 2MCG3433 ATOM 3205 CB CYS 2 215 37.807 -7.864 142.223 1.00 20.31 2MCG3434 ATOM 3206 SG CYS 2 215 37.336 -8.219 140.447 1.00 20.75 2MCG3435 ATOM 3207 N SER 2 216 40.059 -8.494 140.481 1.00 21.46 2MCG3436 ATOM 3208 CA SER 2 216 41.266 -8.892 139.696 1.00 22.31 2MCG3437 ATOM 3209 C SER 2 216 42.502 -8.322 140.416 1.00 22.70 2MCG3438 ATOM 3210 O SER 2 216 43.012 -8.806 141.466 1.00 23.00 2MCG3439 ATOM 3211 CB SER 2 216 41.173 -8.455 138.265 1.00 22.75 2MCG3440 ATOM 3212 OG SER 2 216 42.401 -8.050 137.616 1.00 22.91 2MCG3441 ATOM 3213 OXT SER 2 216 43.013 -7.284 139.899 1.00 24.00 2MCG3442 TER 3214 SER 2 216 2MCG3443 HETATM 3215 O HOH 1 26.302 -28.430 111.973 1.00 4.66 2MCG3444 HETATM 3216 O HOH 2 52.270 -27.813 105.145 1.00 8.01 2MCG3445 HETATM 3217 O HOH 3 59.957 -18.231 93.701 1.00 19.82 2MCG3446 HETATM 3218 O HOH 4 43.328 -30.596 105.855 1.00 13.90 2MCG3447 HETATM 3219 O HOH 5 53.231 -33.612 97.776 1.00 17.70 2MCG3448 HETATM 3220 O HOH 6 38.310 -29.348 106.852 1.00 4.94 2MCG3449 HETATM 3221 O HOH 7 30.557 -28.797 109.666 1.00 24.31 2MCG3450 HETATM 3222 O HOH 8 40.008 -14.816 98.992 1.00 29.81 2MCG3451 HETATM 3223 O HOH 9 24.020 -33.968 106.069 1.00 30.04 2MCG3452 HETATM 3224 O HOH 10 25.540 -40.515 105.612 1.00 31.73 2MCG3453 HETATM 3225 O HOH 11 22.891 -40.309 102.472 1.00 15.25 2MCG3454 HETATM 3226 O HOH 12 22.229 -39.113 106.099 1.00 2.00 2MCG3455 HETATM 3227 O HOH 13 25.673 -36.782 97.250 1.00 2.00 2MCG3456 HETATM 3228 O HOH 14 44.719 -6.743 91.191 1.00 15.23 2MCG3457 HETATM 3229 O HOH 15 61.685 -19.043 108.640 1.00 2.00 2MCG3458 HETATM 3230 O HOH 16 26.299 -29.626 88.715 1.00 20.51 2MCG3459 HETATM 3231 O HOH 17 32.702 -37.042 91.308 1.00 36.23 2MCG3460 HETATM 3232 O HOH 18 40.190 -36.364 82.815 1.00 16.93 2MCG3461 HETATM 3233 O HOH 19 45.696 -33.245 83.354 1.00 11.20 2MCG3462 HETATM 3234 O HOH 20 23.609 -2.823 125.126 1.00 26.02 2MCG3463 HETATM 3235 O HOH 21 40.432 -41.167 104.422 1.00 30.52 2MCG3464 HETATM 3236 O HOH 22 41.579 -37.548 100.196 1.00 31.40 2MCG3465 HETATM 3237 O HOH 23 31.914 -36.084 108.727 1.00 17.15 2MCG3466 HETATM 3238 O HOH 24 23.829 -31.419 114.509 1.00 25.85 2MCG3467 HETATM 3239 O HOH 25 42.700 -34.576 104.145 1.00 15.72 2MCG3468 HETATM 3240 O HOH 26 59.054 -22.999 94.525 1.00 48.60 2MCG3469 HETATM 3241 O HOH 27 56.308 -31.164 98.187 1.00 38.87 2MCG3470 HETATM 3242 O HOH 28 57.135 -15.369 89.554 1.00 28.03 2MCG3471 HETATM 3243 O HOH 29 53.888 -29.189 116.940 1.00 8.05 2MCG3472 HETATM 3244 O HOH 30 61.264 -14.359 94.240 1.00 42.60 2MCG3473 HETATM 3245 O HOH 31 56.943 -18.873 88.771 1.00 12.91 2MCG3474 HETATM 3246 O HOH 32 55.880 -18.782 91.626 1.00 8.11 2MCG3475 HETATM 3247 O HOH 33 61.244 -21.259 110.040 1.00 43.23 2MCG3476 HETATM 3248 O HOH 34 51.780 -13.439 94.750 1.00 16.55 2MCG3477 HETATM 3249 O HOH 35 56.462 -15.402 97.389 1.00 10.93 2MCG3478 HETATM 3250 O HOH 36 49.095 -19.602 90.797 1.00 2.00 2MCG3479 HETATM 3251 O HOH 37 27.955 -31.249 99.919 1.00 8.03 2MCG3480 HETATM 3252 O HOH 38 25.241 -28.944 100.222 1.00 4.04 2MCG3481 HETATM 3253 O HOH 39 20.775 -29.336 100.899 1.00 2.00 2MCG3482 HETATM 3254 O HOH 40 21.260 -18.244 124.438 1.00 54.23 2MCG3483 HETATM 3255 O HOH 41 15.224 -22.893 91.344 1.00 9.87 2MCG3484 HETATM 3256 O HOH 42 23.946 -26.153 92.171 1.00 21.33 2MCG3485 HETATM 3257 O HOH 43 38.929 -21.771 106.997 1.00 2.00 2MCG3486 HETATM 3258 O HOH 44 23.617 -29.145 111.244 1.00 29.91 2MCG3487 HETATM 3259 O HOH 45 48.373 -18.769 105.824 1.00 13.76 2MCG3488 HETATM 3260 O HOH 46 59.073 -12.905 104.401 1.00 5.15 2MCG3489 HETATM 3261 O HOH 47 57.678 -7.743 107.320 1.00 20.55 2MCG3490 HETATM 3262 O HOH 48 56.147 -9.294 106.091 1.00 2.00 2MCG3491 HETATM 3263 O HOH 49 49.319 -24.055 118.721 1.00 4.94 2MCG3492 HETATM 3264 O HOH 50 51.600 -15.188 125.626 1.00 28.89 2MCG3493 HETATM 3265 O HOH 51 48.430 -19.208 128.096 1.00 18.55 2MCG3494 HETATM 3266 O HOH 52 49.819 -17.226 127.555 1.00 20.14 2MCG3495 HETATM 3267 O HOH 53 46.840 -12.146 123.162 1.00 11.72 2MCG3496 HETATM 3268 O HOH 54 27.717 -4.906 125.486 1.00 22.33 2MCG3497 HETATM 3269 O HOH 55 36.449 -6.944 132.140 1.00 17.69 2MCG3498 HETATM 3270 O HOH 56 41.482 -13.838 88.929 1.00 2.00 2MCG3499 HETATM 3271 O HOH 57 33.438 5.642 136.430 1.00 17.68 2MCG3500 HETATM 3272 O HOH 58 42.979 -15.648 90.247 1.00 12.40 2MCG3501 HETATM 3273 O HOH 59 21.811 -20.532 126.592 1.00 66.29 2MCG3502 HETATM 3274 O HOH 60 53.425 -18.908 126.613 1.00 38.55 2MCG3503 HETATM 3275 O HOH 61 26.509 -27.933 117.282 1.00 10.36 2MCG3504 HETATM 3276 O HOH 62 26.593 -25.416 115.329 1.00 30.08 2MCG3505 HETATM 3277 O HOH 63 26.203 -3.249 123.426 1.00 25.41 2MCG3506 HETATM 3278 O HOH 64 27.116 3.791 122.707 1.00 11.51 2MCG3507 HETATM 3279 O HOH 65 45.895 -15.539 129.803 1.00 12.88 2MCG3508 HETATM 3280 O HOH 66 48.881 -29.092 108.711 1.00 22.85 2MCG3509 HETATM 3281 O HOH 67 41.045 -5.209 94.889 1.00 38.33 2MCG3510 HETATM 3282 O HOH 68 56.792 -27.718 103.820 1.00 22.25 2MCG3511 HETATM 3283 O HOH 69 43.258 -4.292 95.445 1.00 20.07 2MCG3512 HETATM 3284 O HOH 70 42.753 -5.852 97.170 1.00 5.74 2MCG3513 HETATM 3285 O HOH 71 52.913 -12.086 105.385 1.00 5.98 2MCG3514 HETATM 3286 O HOH 72 48.007 -9.765 103.156 1.00 20.68 2MCG3515 HETATM 3287 O HOH 73 29.640 -28.446 94.047 1.00 19.05 2MCG3516 HETATM 3288 O HOH 74 36.135 -16.629 113.148 1.00 10.90 2MCG3517 HETATM 3289 O HOH 75 38.884 -14.347 111.912 1.00 15.01 2MCG3518 HETATM 3290 O HOH 76 39.098 -15.727 109.315 1.00 18.80 2MCG3519 HETATM 3291 O HOH 77 23.443 -19.264 124.631 1.00 17.28 2MCG3520 HETATM 3292 O HOH 78 32.314 -25.943 130.838 1.00 9.12 2MCG3521 HETATM 3293 O HOH 79 21.819 -28.123 132.069 1.00 7.99 2MCG3522 HETATM 3294 O HOH 80 21.696 -26.213 128.808 1.00 37.42 2MCG3523 HETATM 3295 O HOH 81 24.083 -12.607 115.829 1.00 2.21 2MCG3524 HETATM 3296 O HOH 82 25.314 -15.908 111.696 1.00 43.22 2MCG3525 HETATM 3297 O HOH 83 22.371 -11.402 121.008 1.00 15.98 2MCG3526 HETATM 3298 O HOH 84 32.013 -18.762 108.659 1.00 16.91 2MCG3527 HETATM 3299 O HOH 85 24.096 -10.020 115.557 1.00 32.30 2MCG3528 HETATM 3300 O HOH 86 35.171 -11.826 110.092 1.00 50.91 2MCG3529 HETATM 3301 O HOH 87 47.836 -17.551 91.905 1.00 20.66 2MCG3530 HETATM 3302 O HOH 88 49.331 -9.629 105.753 1.00 7.22 2MCG3531 HETATM 3303 O HOH 89 49.218 -26.982 107.891 1.00 15.09 2MCG3532 HETATM 3304 O HOH 90 41.485 -5.840 110.371 1.00 15.19 2MCG3533 HETATM 3305 O HOH 91 51.915 -11.840 102.126 1.00 38.36 2MCG3534 HETATM 3306 O HOH 92 47.253 -4.873 114.882 1.00 9.72 2MCG3535 HETATM 3307 O HOH 93 62.459 -9.696 117.814 1.00 19.79 2MCG3536 HETATM 3308 O HOH 94 60.859 -2.041 114.208 1.00 44.83 2MCG3537 HETATM 3309 O HOH 95 48.574 -28.165 105.736 1.00 18.29 2MCG3538 HETATM 3310 O HOH 96 64.566 -13.698 112.687 1.00 28.09 2MCG3539 HETATM 3311 O HOH 97 47.269 -10.909 105.164 1.00 2.96 2MCG3540 HETATM 3312 O HOH 98 45.160 -11.920 102.911 1.00 55.85 2MCG3541 HETATM 3313 O HOH 99 54.595 -22.629 122.246 1.00 21.64 2MCG3542 HETATM 3314 O HOH 100 33.531 -19.478 115.076 1.00 18.90 2MCG3543 HETATM 3315 O HOH 101 31.858 -3.342 117.193 1.00 21.92 2MCG3544 HETATM 3316 O HOH 102 28.841 -3.479 122.047 1.00 12.77 2MCG3545 HETATM 3317 O HOH 103 27.702 -4.300 119.242 1.00 9.95 2MCG3546 HETATM 3318 O HOH 104 18.273 -7.300 129.003 1.00 12.26 2MCG3547 HETATM 3319 O HOH 105 18.253 -3.859 133.372 1.00 9.45 2MCG3548 HETATM 3320 O HOH 106 23.042 -19.203 118.532 1.00 36.93 2MCG3549 HETATM 3321 O HOH 107 14.972 -2.272 137.551 1.00 12.11 2MCG3550 HETATM 3322 O HOH 108 13.362 -3.756 137.971 1.00 16.51 2MCG3551 HETATM 3323 O HOH 109 26.079 -16.857 138.917 1.00 15.78 2MCG3552 HETATM 3324 O HOH 110 30.613 -28.038 129.459 1.00 13.82 2MCG3553 HETATM 3325 O HOH 111 29.873 -26.068 130.950 1.00 33.45 2MCG3554 HETATM 3326 O HOH 112 43.954 -23.910 110.265 1.00 14.77 2MCG3555 HETATM 3327 O HOH 113 45.783 -31.040 106.770 1.00 53.37 2MCG3556 HETATM 3328 O HOH 114 46.194 -28.823 107.803 1.00 19.72 2MCG3557 HETATM 3329 O HOH 115 22.011 -12.063 113.920 1.00 55.64 2MCG3558 HETATM 3330 O HOH 116 37.125 -23.998 76.901 1.00 39.76 2MCG3559 HETATM 3331 O HOH 117 24.377 -13.677 109.988 1.00 41.60 2MCG3560 HETATM 3332 O HOH 118 45.700 -29.472 111.168 1.00 18.40 2MCG3561 HETATM 3333 O HOH 119 29.520 -18.495 138.778 1.00 2.00 2MCG3562 HETATM 3334 O HOH 120 20.746 -29.584 83.300 1.00 55.60 2MCG3563 HETATM 3335 O HOH 121 36.460 -10.069 137.564 1.00 2.00 2MCG3564 HETATM 3336 O HOH 122 38.607 -0.539 74.297 1.00 40.38 2MCG3565 HETATM 3337 O HOH 123 19.089 -17.053 118.703 1.00 41.97 2MCG3566 HETATM 3338 O HOH 124 28.050 -5.593 140.827 1.00 34.04 2MCG3567 HETATM 3339 O HOH 125 29.462 -3.245 143.797 1.00 16.11 2MCG3568 HETATM 3340 O HOH 126 38.587 -17.902 83.568 1.00 17.55 2MCG3569 HETATM 3341 O HOH 127 39.292 -16.906 78.706 1.00 31.58 2MCG3570 HETATM 3342 O HOH 128 44.072 -11.942 83.004 1.00 25.47 2MCG3571 HETATM 3343 O HOH 129 43.886 -13.627 85.170 1.00 14.04 2MCG3572 HETATM 3344 O HOH 130 41.317 -9.967 76.689 1.00 5.63 2MCG3573 HETATM 3345 O HOH 131 32.796 -8.535 77.191 1.00 21.51 2MCG3574 HETATM 3346 O HOH 132 37.267 2.157 79.348 1.00 21.80 2MCG3575 HETATM 3347 O HOH 133 39.038 -16.003 75.585 1.00 16.01 2MCG3576 HETATM 3348 O HOH 134 46.074 -4.635 88.444 1.00 20.60 2MCG3577 HETATM 3349 O HOH 135 40.107 -3.719 93.108 1.00 21.17 2MCG3578 HETATM 3350 O HOH 136 40.992 -0.915 87.304 1.00 26.97 2MCG3579 HETATM 3351 O HOH 137 42.117 -2.736 80.463 1.00 4.85 2MCG3580 HETATM 3352 O HOH 138 33.228 0.050 85.138 1.00 8.15 2MCG3581 HETATM 3353 O HOH 139 51.358 -8.025 105.452 1.00 27.93 2MCG3582 HETATM 3354 O HOH 140 16.457 4.186 105.679 1.00 13.59 2MCG3583 HETATM 3355 O HOH 141 36.151 -7.929 75.620 1.00 30.39 2MCG3584 HETATM 3356 O HOH 142 17.478 9.269 92.866 1.00 14.21 2MCG3585 HETATM 3357 O HOH 143 22.155 3.674 90.771 1.00 6.50 2MCG3586 HETATM 3358 O HOH 144 19.986 1.855 87.572 1.00 34.45 2MCG3587 HETATM 3359 O HOH 145 45.879 -15.979 83.649 1.00 45.03 2MCG3588 HETATM 3360 O HOH 146 15.771 -4.019 81.359 1.00 9.03 2MCG3589 HETATM 3361 O HOH 147 13.134 -3.259 81.406 1.00 33.33 2MCG3590 HETATM 3362 O HOH 148 35.677 -5.467 76.968 1.00 2.00 2MCG3591 HETATM 3363 O HOH 149 34.159 -2.670 77.206 1.00 18.85 2MCG3592 HETATM 3364 O HOH 150 26.931 -14.578 67.476 1.00 27.58 2MCG3593 HETATM 3365 O HOH 151 27.234 -18.034 70.447 1.00 5.11 2MCG3594 HETATM 3366 O HOH 152 31.797 -19.841 69.897 1.00 3.18 2MCG3595 HETATM 3367 O HOH 153 35.451 -19.194 72.737 1.00 26.83 2MCG3596 HETATM 3368 O HOH 154 31.159 -20.311 75.775 1.00 12.46 2MCG3597 HETATM 3369 O HOH 155 18.197 -6.820 68.781 1.00 56.12 2MCG3598 HETATM 3370 O HOH 156 17.891 -20.738 76.873 1.00 25.22 2MCG3599 HETATM 3371 O HOH 157 36.389 -3.114 100.765 1.00 37.40 2MCG3600 HETATM 3372 O HOH 158 16.669 -4.769 68.711 1.00 30.76 2MCG3601 HETATM 3373 O HOH 159 39.039 -9.092 99.888 1.00 18.63 2MCG3602 HETATM 3374 O HOH 160 30.463 -17.651 99.250 1.00 6.64 2MCG3603 HETATM 3375 O HOH 161 13.064 -12.878 80.288 1.00 21.43 2MCG3604 HETATM 3376 O HOH 162 13.068 -4.357 89.318 1.00 30.29 2MCG3605 HETATM 3377 O HOH 163 23.205 -21.987 92.403 1.00 2.00 2MCG3606 HETATM 3378 O HOH 164 25.356 -27.118 81.545 1.00 38.81 2MCG3607 HETATM 3379 O HOH 165 22.632 -27.613 80.299 1.00 18.92 2MCG3608 HETATM 3380 O HOH 166 18.943 -25.330 87.656 1.00 25.50 2MCG3609 HETATM 3381 O HOH 167 17.513 -19.167 82.330 1.00 13.62 2MCG3610 HETATM 3382 O HOH 168 15.273 -5.161 88.115 1.00 13.14 2MCG3611 HETATM 3383 O HOH 169 9.499 -9.568 86.250 1.00 4.84 2MCG3612 HETATM 3384 O HOH 170 28.299 -27.378 85.906 1.00 18.25 2MCG3613 HETATM 3385 O HOH 171 25.896 -26.260 86.916 1.00 38.45 2MCG3614 HETATM 3386 O HOH 172 12.204 -15.866 94.948 1.00 43.99 2MCG3615 HETATM 3387 O HOH 173 11.161 -19.395 94.647 1.00 13.18 2MCG3616 HETATM 3388 O HOH 174 11.975 -18.361 96.566 1.00 4.50 2MCG3617 HETATM 3389 O HOH 175 15.941 -25.955 103.533 1.00 20.32 2MCG3618 HETATM 3390 O HOH 176 24.238 -27.219 89.353 1.00 13.25 2MCG3619 HETATM 3391 O HOH 177 16.168 -26.737 101.037 1.00 2.00 2MCG3620 HETATM 3392 O HOH 178 13.774 -16.089 101.429 1.00 16.15 2MCG3621 HETATM 3393 O HOH 179 17.544 -21.502 101.332 1.00 20.34 2MCG3622 HETATM 3394 O HOH 180 10.801 -7.741 104.578 1.00 7.20 2MCG3623 HETATM 3395 O HOH 181 14.114 -7.015 100.743 1.00 7.00 2MCG3624 HETATM 3396 O HOH 182 10.343 -18.384 99.139 1.00 14.53 2MCG3625 HETATM 3397 O HOH 183 11.353 -9.912 102.115 1.00 2.00 2MCG3626 HETATM 3398 O HOH 184 12.338 -13.341 99.144 1.00 31.48 2MCG3627 HETATM 3399 O HOH 185 9.932 -1.221 93.119 1.00 29.06 2MCG3628 HETATM 3400 O HOH 186 13.281 -6.264 92.402 1.00 11.59 2MCG3629 HETATM 3401 O HOH 187 11.072 -9.303 89.509 1.00 17.83 2MCG3630 HETATM 3402 O HOH 188 16.938 -4.987 84.228 1.00 36.55 2MCG3631 HETATM 3403 O HOH 189 11.323 -3.158 87.064 1.00 29.44 2MCG3632 HETATM 3404 O HOH 190 10.928 -10.997 92.039 1.00 19.34 2MCG3633 HETATM 3405 O HOH 191 7.424 -4.388 88.568 1.00 13.46 2MCG3634 HETATM 3406 O HOH 192 13.473 -13.005 83.517 1.00 2.00 2MCG3635 HETATM 3407 O HOH 193 16.633 -8.728 79.835 1.00 16.29 2MCG3636 HETATM 3408 O HOH 194 12.931 -15.026 85.559 1.00 13.80 2MCG3637 HETATM 3409 O HOH 195 18.280 -4.851 78.470 1.00 20.38 2MCG3638 HETATM 3410 O HOH 196 15.834 -2.924 70.484 1.00 11.45 2MCG3639 HETATM 3411 O HOH 197 21.831 -12.278 70.988 1.00 3.37 2MCG3640 HETATM 3412 O HOH 198 18.773 -9.402 70.227 1.00 21.59 2MCG3641 HETATM 3413 O HOH 199 24.874 -15.360 67.909 1.00 19.67 2MCG3642 HETATM 3414 O HOH 200 30.117 -4.128 69.064 1.00 59.02 2MCG3643 HETATM 3415 O HOH 201 29.255 -8.582 69.015 1.00 4.73 2MCG3644 HETATM 3416 O HOH 202 27.067 -4.464 74.085 1.00 5.18 2MCG3645 HETATM 3417 O HOH 203 25.458 10.647 107.073 1.00 15.08 2MCG3646 HETATM 3418 O HOH 204 56.515 5.863 131.563 1.00 36.85 2MCG3647 HETATM 3419 O HOH 205 33.354 -19.647 106.530 1.00 25.03 2MCG3648 HETATM 3420 O HOH 206 58.479 4.596 121.138 1.00 15.37 2MCG3649 HETATM 3421 O HOH 207 15.544 -1.261 101.338 1.00 57.82 2MCG3650 HETATM 3422 O HOH 208 12.478 -5.784 103.972 1.00 2.00 2MCG3651 HETATM 3423 O HOH 209 21.973 2.357 107.065 1.00 5.60 2MCG3652 HETATM 3424 O HOH 210 12.140 -5.400 107.117 1.00 27.95 2MCG3653 HETATM 3425 O HOH 211 29.422 9.406 105.418 1.00 33.03 2MCG3654 HETATM 3426 O HOH 212 22.769 -12.225 103.308 1.00 16.58 2MCG3655 HETATM 3427 O HOH 213 24.218 -3.808 107.844 1.00 16.29 2MCG3656 HETATM 3428 O HOH 214 27.958 6.894 102.780 1.00 20.28 2MCG3657 HETATM 3429 O HOH 215 41.332 -5.888 101.592 1.00 31.79 2MCG3658 HETATM 3430 O HOH 216 33.128 -4.529 100.630 1.00 27.53 2MCG3659 HETATM 3431 O HOH 217 32.810 -0.198 101.892 1.00 20.40 2MCG3660 HETATM 3432 O HOH 218 45.976 -1.768 106.930 1.00 37.45 2MCG3661 HETATM 3433 O HOH 219 37.764 -8.621 92.571 1.00 6.42 2MCG3662 HETATM 3434 O HOH 220 38.982 -10.041 101.767 1.00 5.38 2MCG3663 HETATM 3435 O HOH 221 34.662 -5.446 102.375 1.00 9.46 2MCG3664 HETATM 3436 O HOH 222 26.903 -17.434 80.588 1.00 16.63 2MCG3665 HETATM 3437 O HOH 223 40.369 -17.632 82.261 1.00 4.73 2MCG3666 HETATM 3438 O HOH 224 34.427 -22.813 72.674 1.00 7.77 2MCG3667 HETATM 3439 O HOH 225 26.717 -26.203 84.640 1.00 15.64 2MCG3668 HETATM 3440 O HOH 226 59.439 2.909 123.051 1.00 28.54 2MCG3669 HETATM 3441 O HOH 227 37.421 -19.676 86.432 1.00 17.53 2MCG3670 HETATM 3442 O HOH 228 36.301 -23.375 84.066 1.00 14.84 2MCG3671 HETATM 3443 O HOH 229 28.441 -22.082 88.221 1.00 16.69 2MCG3672 HETATM 3444 O HOH 230 21.053 -22.383 79.264 1.00 22.99 2MCG3673 HETATM 3445 O HOH 231 39.369 -11.610 87.196 1.00 31.85 2MCG3674 HETATM 3446 O HOH 232 36.869 -6.846 93.370 1.00 2.00 2MCG3675 HETATM 3447 O HOH 233 36.679 -2.414 92.138 1.00 29.10 2MCG3676 HETATM 3448 O HOH 234 37.895 -0.019 92.718 1.00 8.33 2MCG3677 HETATM 3449 O HOH 235 57.511 3.307 132.223 1.00 7.51 2MCG3678 HETATM 3450 O HOH 236 42.768 9.922 119.757 1.00 4.00 2MCG3679 HETATM 3451 O HOH 237 29.505 10.540 113.274 1.00 17.34 2MCG3680 HETATM 3452 O HOH 238 57.685 5.685 126.245 1.00 39.02 2MCG3681 HETATM 3453 O HOH 239 22.551 6.939 93.865 1.00 14.43 2MCG3682 HETATM 3454 O HOH 240 18.627 12.976 106.703 1.00 27.20 2MCG3683 HETATM 3455 O HOH 241 45.378 0.613 107.997 1.00 24.74 2MCG3684 HETATM 3456 O HOH 242 20.259 11.026 100.063 1.00 9.44 2MCG3685 HETATM 3457 O HOH 243 21.049 8.305 104.835 1.00 24.90 2MCG3686 HETATM 3458 O HOH 244 23.639 9.546 120.924 1.00 15.12 2MCG3687 HETATM 3459 O HOH 245 29.267 8.937 122.807 1.00 34.02 2MCG3688 HETATM 3460 O HOH 246 27.783 5.414 118.504 1.00 30.43 2MCG3689 HETATM 3461 O HOH 247 31.363 7.151 120.664 1.00 16.24 2MCG3690 HETATM 3462 O HOH 248 42.237 -15.363 129.645 1.00 13.50 2MCG3691 HETATM 3463 O HOH 249 47.467 1.465 106.327 1.00 20.95 2MCG3692 HETATM 3464 O HOH 250 41.184 -14.375 131.902 1.00 21.71 2MCG3693 HETATM 3465 O HOH 251 55.208 5.172 116.619 1.00 11.07 2MCG3694 HETATM 3466 O HOH 252 20.058 -0.594 110.335 1.00 31.73 2MCG3695 HETATM 3467 O HOH 253 41.611 -17.754 131.595 1.00 12.60 2MCG3696 HETATM 3468 O HOH 254 59.555 -17.132 137.629 1.00 4.35 2MCG3697 HETATM 3469 O HOH 255 48.008 10.411 115.156 1.00 36.06 2MCG3698 HETATM 3470 O HOH 256 50.750 -4.272 144.545 1.00 23.84 2MCG3699 HETATM 3471 O HOH 257 48.731 -10.983 126.315 1.00 2.00 2MCG3700 HETATM 3472 O HOH 258 32.235 1.408 104.537 1.00 17.12 2MCG3701 HETATM 3473 O HOH 259 33.543 3.714 106.459 1.00 12.81 2MCG3702 HETATM 3474 O HOH 260 36.089 9.485 109.692 1.00 2.00 2MCG3703 HETATM 3475 O HOH 261 41.850 3.452 111.122 1.00 5.65 2MCG3704 HETATM 3476 O HOH 262 44.271 10.381 113.921 1.00 16.26 2MCG3705 HETATM 3477 O HOH 263 47.552 5.196 115.871 1.00 9.97 2MCG3706 HETATM 3478 O HOH 264 46.968 10.175 117.918 1.00 2.00 2MCG3707 HETATM 3479 O HOH 265 44.429 8.989 116.866 1.00 29.62 2MCG3708 HETATM 3480 O HOH 266 47.672 2.997 117.262 1.00 16.46 2MCG3709 HETATM 3481 O HOH 267 50.044 12.940 139.096 1.00 2.88 2MCG3710 HETATM 3482 O HOH 268 42.990 18.105 133.218 1.00 24.18 2MCG3711 HETATM 3483 O HOH 269 61.774 3.288 129.362 1.00 54.95 2MCG3712 HETATM 3484 O HOH 270 53.723 0.664 114.635 1.00 24.15 2MCG3713 HETATM 3485 O HOH 271 50.979 0.050 117.448 1.00 27.96 2MCG3714 HETATM 3486 O HOH 272 49.039 4.394 113.843 1.00 13.33 2MCG3715 HETATM 3487 O HOH 273 52.845 -8.829 124.826 1.00 29.78 2MCG3716 HETATM 3488 O HOH 274 46.544 -7.646 116.805 1.00 5.27 2MCG3717 HETATM 3489 O HOH 275 42.814 -6.631 105.058 1.00 44.97 2MCG3718 HETATM 3490 O HOH 276 47.456 -4.795 107.880 1.00 33.80 2MCG3719 HETATM 3491 O HOH 277 47.120 7.885 116.844 1.00 15.63 2MCG3720 HETATM 3492 O HOH 278 37.139 -5.280 106.203 1.00 2.00 2MCG3721 HETATM 3493 O HOH 279 43.112 -12.917 104.030 1.00 56.59 2MCG3722 HETATM 3494 O HOH 280 38.033 -0.785 104.645 1.00 13.20 2MCG3723 HETATM 3495 O HOH 281 22.983 -3.460 115.968 1.00 19.09 2MCG3724 HETATM 3496 O HOH 282 23.072 -0.383 114.276 1.00 6.58 2MCG3725 HETATM 3497 O HOH 283 20.441 1.863 115.903 1.00 33.49 2MCG3726 HETATM 3498 O HOH 284 26.931 1.826 108.701 1.00 20.36 2MCG3727 HETATM 3499 O HOH 285 21.582 -2.007 114.509 1.00 24.23 2MCG3728 HETATM 3500 O HOH 286 50.408 2.439 113.057 1.00 29.69 2MCG3729 HETATM 3501 O HOH 287 48.420 5.437 119.448 1.00 24.28 2MCG3730 HETATM 3502 O HOH 288 42.956 -9.944 106.073 1.00 27.25 2MCG3731 HETATM 3503 O HOH 289 56.373 5.538 134.575 1.00 34.90 2MCG3732 HETATM 3504 O HOH 290 58.242 4.323 117.827 1.00 23.83 2MCG3733 HETATM 3505 O HOH 291 51.573 -9.621 126.330 1.00 30.00 2MCG3734 HETATM 3506 O HOH 292 57.422 -10.656 139.864 1.00 34.22 2MCG3735 HETATM 3507 O HOH 293 49.558 -10.461 140.572 1.00 3.38 2MCG3736 HETATM 3508 O HOH 294 56.555 -9.954 142.169 1.00 15.77 2MCG3737 HETATM 3509 O HOH 295 58.422 -7.608 141.301 1.00 2.00 2MCG3738 HETATM 3510 O HOH 296 62.214 -7.157 139.354 1.00 25.27 2MCG3739 HETATM 3511 O HOH 297 53.716 -6.227 142.807 1.00 26.31 2MCG3740 HETATM 3512 O HOH 298 44.501 -4.558 139.873 1.00 27.17 2MCG3741 HETATM 3513 O HOH 299 41.565 12.017 139.629 1.00 58.35 2MCG3742 HETATM 3514 O HOH 300 44.440 12.004 137.062 1.00 18.82 2MCG3743 HETATM 3515 O HOH 301 50.689 9.405 142.812 1.00 2.00 2MCG3744 HETATM 3516 O HOH 302 48.458 1.472 141.881 1.00 29.61 2MCG3745 HETATM 3517 O HOH 303 43.573 5.076 142.161 1.00 2.00 2MCG3746 HETATM 3518 O HOH 304 30.517 6.228 127.641 1.00 2.00 2MCG3747 HETATM 3519 O HOH 305 37.677 10.919 111.570 1.00 43.50 2MCG3748 HETATM 3520 O HOH 306 33.668 11.679 115.840 1.00 11.11 2MCG3749 HETATM 3521 O HOH 307 39.064 2.732 136.759 1.00 14.94 2MCG3750 HETATM 3522 O HOH 308 36.322 3.567 134.720 1.00 19.96 2MCG3751 HETATM 3523 O HOH 309 43.630 11.777 133.774 1.00 28.89 2MCG3752 HETATM 3524 O HOH 310 44.790 -2.682 143.572 1.00 14.95 2MCG3753 HETATM 3525 O HOH 311 43.212 -0.463 145.184 1.00 2.73 2MCG3754 HETATM 3526 O HOH 312 44.606 -6.609 145.591 1.00 6.04 2MCG3755 HETATM 3527 O HOH 313 42.097 -4.263 138.618 1.00 25.33 2MCG3756 HETATM 3528 O HOH 314 34.903 2.788 132.796 1.00 24.24 2MCG3757 HETATM 3529 O HOH 315 29.572 3.060 127.845 1.00 9.36 2MCG3758 HETATM 3530 O HOH 316 51.476 -14.178 139.923 1.00 4.96 2MCG3759 HETATM 3531 O HOH 317 37.755 -7.200 135.884 1.00 16.69 2MCG3760 HETATM 3532 O HOH 318 37.262 2.691 132.233 1.00 8.61 2MCG3761 CONECT 145 144 660 2MCG3762 CONECT 660 145 659 2MCG3763 CONECT 1013 1012 1467 2MCG3764 CONECT 1467 1013 1466 2MCG3765 CONECT 1599 1598 3206 2MCG3766 CONECT 1752 1751 2267 2MCG3767 CONECT 2267 1752 2266 2MCG3768 CONECT 2620 2619 3074 2MCG3769 CONECT 3074 2620 3073 2MCG3770 CONECT 3206 1599 3205 2MCG3771 MASTER 170 0 0 0 0 0 0 6 3530 2 10 34 2MCGA 5 END 2MCG3773 rasmol-2.7.6.0/doc/000077500000000000000000000000001336403434200137305ustar00rootroot00000000000000rasmol-2.7.6.0/doc/.symlinks000077500000000000000000000010461336403434200156060ustar00rootroot00000000000000#!/bin/csh if ( ! -Le index.html ) then ln -s README.html index.html endif if ( ! -Le esrasmol27.html ) then ln -s esrasmol2721.html esrasmol27.html endif if ( ! -Le itrasmol.hlp ) then ln -s itrasmol2721.hlp itrasmol.hlp endif if ( ! -Le GPL.txt ) then ln -s ../GPL GPL.txt endif if ( ! -Le NOTICE.txt ) then ln -s ../NOTICE NOTICE.txt endif if ( ! -Le RASLIC.txt ) then ln -s ../RASLIC RASLIC.txt endif foreach file (*) if ( -d $file ) then if ( -e $file/.symlinks ) then (cd $file; source .symlinks) endif endif end rasmol-2.7.6.0/doc/.undosymlinks000077500000000000000000000004021336403434200164670ustar00rootroot00000000000000#!/bin/csh foreach file ( index.html esrasmol27.html itrasmol.hlp GPL.txt NOTICE.txt RASLIC.txt ) rm -rf $file end foreach file (*) if ( -d $file ) then if ( -e $file/.undosymlinks ) then (cd $file; source .undosymlinks) endif endif end rasmol-2.7.6.0/doc/GPL000066400000000000000000000431311336403434200142770ustar00rootroot00000000000000 GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This 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 Library General Public License instead of this License. rasmol-2.7.6.0/doc/INSTALL.html000077500000000000000000000620031336403434200157300ustar00rootroot00000000000000 RasMol V2.7.5 INSTALL [IUCr Home Page] [CIF Home Page] [RasMol]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
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Installation Instructions
RasMol 2.7.5

       RasMol       

Molecular Graphics Visualisation Tool
3 June 2009 (rev. 17 July 2009)

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development
Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 June 2009
RasMol 2.7.5.1 July 2009
© Herbert J. Bernstein 1998-2008

RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 19 July 2009
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translation of menus and messages in March 2001.


THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS
***** USE WITH CAUTION ******


IMPORTANT - Copying and Distribution

This version is based directly on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol vesion 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


Obtaining RasMol v2.7.5

In order to install RasMol, you may start with a compiled binary or work from the source code.

The complete source code and user documentation of RasMol 2.7.5 may be obtained from http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol. and by anonymous FTP at:

ftp://ftp.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz

or on the web at:

http://www.bernstein-plus-sons.com/software/RasMol_2.7.5.tar.gz

As compiled version become available, they will be posted at http://blondie.dowling.edu/projects/rasmol and http://blondie.dowling.edu/projects/rasmol.

To transfer by anonymous ftp, type "ftp ftp.bernstein-plus-sons.com" on the command line. Several seconds later you'll be prompted for a username. Use the username "anonymous" and when asked for a password enter your e-mail address. Once logged in, type the command "cd software/rasmol" to change the directory to /software/rasmol and then type "binary" to avoid corrupting the files during the transfer. For each file you wish to transfer, type "get <filename>" and when you've finished type "quit". If these files are subsequently transfered to other machines, please remember to transfer them in BINARY mode. The file sizes should be identical before and after the transfer.

NOTE: The Mac uses the "carriage return" character to signify the end of a line, while UNIX machines use a "linefeed". If a file is transfered between these two machines in "ASCII" mode all such characters are exchanged, thereby corrupting the archive. Please ensure that you type the FTP command "binary" before you transfer the file, indicating that the file should be transfered without translation.

If you wish to start from source code, you will need a RasMol source kit, and you may need one or more external packages that are not part of RasMol, but which are used by RasMol.

To build/rebuild RasMol 2.7.5 on any platform, you'll need to transfer the following file:

RasMol.tar.gzUNIX 'tar'ed 'gzip'ped archive containing the complete source code and documentation of the RasMol molecular graphics package.

To unpack the file on a UNIX machine type the command "gunzip RasMol.tar.gz" and then the command "tar -xvf RasMol.tar" to extract the files in a subdirectory under the current directory.

*** IMPORTANT CHANGE IN INSTALLATION INSTRUCTIONS FOR RELEASE 2.7.5 ***

You will either need to have the following packages installed in your system, or to ensure that the indicated defines are at the start Imakefile:

In addition, depending on what has already been installed on your system, you may need one or more of certain font kits. These packages are not part of RasMol and normally whould be obtained from their primary web sites, but, for convenience in installing RasMol, they have been gathered in the external_packages module in the CVS and as the External_Packages release on http://blondie.dowling.edu/projects/rasmol and http://www.sourceforge.net/projects/openrasmol.

These font kits are snapshots of the versions in use at the time of the build of RasMol 2.7.5. The primary developer web site for each package should be consulted for the latest versions. Because these kits may not be the same as later, standard versions that are used by the system, as a whole, scripts in RasMol that use thses kits (especially font kits) assume that each kit has been unpacked to a directory _within_ the RasMol build directory, at the same level as the src directory.

For RasMol release 2.7.5 the package snapshots other than the font kits have been replaced by the table of downloads listed above.

For building for MS Windows, do not try to use Visual Studio. Use MINGW instead.

You will need both an appropriate binary and a copy of rasmol.hlp for each system, and, under Windows, a copy of raswin.hlp for the WinHelp sub-system.

On an SGI, rename the appropriate binary as rasmol and copy it to /usr/local/bin/rasmol (or to some appropriate location specified by the environment variable PATH) and copy rasmol.hlp to /usr/local/lib/rasmol/rasmol.hlp (or to the location indicated by the environment variable RASMOLPATH)


Installing RasMol v2.7.5

UNIX X11:

If you are using a precompiled binary, see the instructions that are provided with the binary kit. In general, the binary kits for unix provided directly by this project are tarballs of the $HOME/lib/RasMol_2_7_5 created by running the script in src/rasmol_install.sh. The MS windows kit is a NSIS installer to be double-clicked after downloading.

  1. Fonts: Followling the instructions for your system, install whatever X11 font packages you need to the language variants of RasMol you intend to use. Almost all Unix variants come with the appropriate fonts for English, French, Spanish and Italian. There is an appropriate cyrillic font package, cyr-rfx-windows-1251-1.1, in external_packages. The Chinese and Japanese fonts in intlfonts-1.2.1.tar.gz in external_pakages seem to be satisfactory.
  2. In the RasMol src directory, either
    • Note for 64 bit CPUs: If you are building RasMol for a 64-bit CPU with a compiler that has a 64-bit long data type, you must either use the build_all.sh script, or manually

      #define _LONGLONG

      in rasmol.h

    • Modify the #defines in the file rasmol.h (see below) Note: IBMPC should not be defined.
    • either
      • Use the script rasmol_build_options.sh to build a new Imakefile from Imakefile_base. The valid options are:
        {--help|-h}
        {--cbflib_local}
        {--cqrlib_local}
        {--cvector_local}
        {--neartree_local}
        {--xformslib_local}
        {--use_xformslib}
        {--use_gtk}
        {--pixeldepth=32}
        {--pixeldepth=16}
        {--pixeldepth=8}
        {--macosx_fink}

        or

      • Edit Imakefile to change the desired options by hand. Use of rasmol_build_options.sh is in general perferred
    • either
      • execute
         &npsp;xmkmf
        and
      • execute
         &npsp;make rasmol
      or
      • edit the script build_all.sh
      • execute build_all.sh
      to build as many variants of rasmol as possible.
    • A common problem is that SUN OpenWindows keeps its include files in the directory /usr/openwin/include/X11, hence the compiler directive -I/usr/openwin/include must be added to CFLAGS.
    • A common problem on IBM RS6000s running AIX is that the MIT shared memory extensions to X windows are in the library -lXextSam, hence this must be added to the LIBS lines in either the Makefile or Imakefile.

MS Windows:

If you are using a precompiled binary, follow the instructions that come with the binary, but in general, you either need to place raswin.exe, rasmol.hlp and raswin.hlp into the directory from which you will run, or you need to execute the installer program by double clicking it.

If you are building from source, you will need MINGW, not visual studio. CodeWarrior version 9 can also be used.

Macintosh under OSX:

Follow the instructions for unix and run under the X11 system. A pre-edited version of the build_all.sh script called build_MACOSX.sh is provided.

COMPILATION DIRECTIVES

The file rasmol.h contains a number of #define directives that control the runtime behaviour of the program. The following directives may be defined or undefined to suite the local site.

THIRTYTWOBIT
SIXTEENBIT
EIGHTBIT
This determines whether RasMol will display and produce 8bit, 16bit or 32(24) bit output. By default the symbol EIGHTBIT is defined producing images with up to 256 colours. This symbol must be defined if IBMPC is defined.
DIALBOX This enables the use of a dials box, that is connected using the X Window System XInput extension. This option requires that the program be compiled with the Xi and Xext libraries. Note: libXi is called libXinput on some old machines, so requires the compiler option -lXinput!
MITSHM This option enables the use of the X Window System MIT shared memory extension. This enables images to be displayed faster when RasMol and the X11 server are running on the same host. This option requires the program be compiled with the Xext library. On IBM RS6000s runnning AIX, MITSHM also requires the XextSam library (which requires changing the Makefile or Imakefile). This is now enabled by default. This should be disabled on E&S ESV workstations as MITSHM support is not provided as standard.
TERMIOS This directive enables the command line processing on UNIXs that support the termios terminal handling routines. By leaving this symbol undefined, RasMol omits the interactive command line interface. Undefining is not recommended!
SOCKETS This directive enables the TCP/IP server functionality of RasMol to be enable. This enables other software to connect to a running RasMol. This should be undefined on machines not supporting BSD-style TCP/IP sockets (such as VMS).
APPLEMAC This determines whether the program is to run on an Apple Macintosh or PowerMac. By default, this option is disabled. The Macintosh code may be compiled to be either EIGHTTBIT or THIRTYTWOBIT and will generate images effectively.
IBMPC This determines whether the program is intended to run on an IBM PC or compatible. By default, this option is disabled.
MSWIN This determines whether the program is intended to run on an IBM PC or compatible under MS Windows. By default, this option is disabled.
PROFILE Defining PROFILE enables code to profile RasMol execution.
XPROCARCH Defining XPROCARCH enables code for raswin that gets detailed information about the operating system and processor
USE_UNAME Defining USE_UNAME enables code for rasmol under X11 that gets detailed information about the operating system and processor.
USE_CBFLIB Defining USE_CBFLIB enables code t that depends on CBFLIB for map reading and writing.

To summarise;

    A typical UNIX build:
         /* #define IBMPC        */
         /* #define MSWIN        */
         /* #define APPLEMAC     */
         #define X11WIN
         #define UNIX

         /* #define DIALBOX      */
         #define SOCKETS
         #define TERMIOS
         #define PROFILE
         #define MITSHM
         #define USE_UNAME
         #define USE_CBFLIB

    A typical Windows build:
        #define IBMPC
        #define MSWIN
        /* #define APPLEMAC      */
        /* #define X11WIN        */
        /* #define UNIX          */

        /* #define DIALBOX       */
        /* #define SOCKETS       */
        #define TERMIOS
        #define PROFILE
        #define MITSHM
        #define USE_CBFLIB

    A typical Macintosh classic build:
        /* #define IBMPC         */
        /* #define MSWIN         */
        #define APPLEMAC
        /* #define X11WIN        */
        /* #define UNIX          */

        /* #define DIALBOX       */
        #define SOCKETS
        #define TERMIOS
        #define PROFILE
        #define MITSHM
        /* #define USE_CBFLIB    */

Any comments, suggestions or questions about this modified version should be directed to Herbert J. Bernstein at rasmol@bernstein-plus-sons.com.

| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 19 July 2009.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
rasmol-2.7.6.0/doc/Licenses.txt000066400000000000000000000721051336403434200162430ustar00rootroot00000000000000 COPYING This version is based in large part on RasMol 2.7.4.2, RasMol 2.7.4.1, RasMol 2.7.3, RasMol version 2.7.2.1.1, Rasmol version 2.7.2, RasMol version 2.7.1.1 and RasTop version 1.3 and indirectly on the RasMol 2.5-ucb and 2.6-ucb versions and version 2.6_CIF.2, RasMol 2.6x1 and RasMol_2.6.4. RasMol 2.7.5 may be distributed under the terms of the GNU General Public License (the GPL), see http://www.gnu.org/licenses/gpl.txt or see below or type the command help GPL or the source of RasMol 2.7.5 may be distributed under the RASMOL license. See the below or type the command help RASLIC. Binaries, in general should only be distributed under the GPL because of the inclusion of other GPL's packages. NEW RasMol License (Valid for versions of RasMol starting with Release 2.7.3) ========================== GPL STARTS HERE ================================= GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. Preamble The licenses for most software are designed to take away your freedom to share and change it. By contrast, the GNU General Public License is intended to guarantee your freedom to share and change free software--to make sure the software is free for all its users. This General Public License applies to most of the Free Software Foundation's software and to any other program whose authors commit to using it. (Some other Free Software Foundation software is covered by the GNU Library General Public License instead.) You can apply it to your programs, too. When we speak of free software, we are referring to freedom, not price. Our General Public Licenses are designed to make sure that you have the freedom to distribute copies of free software (and charge for this service if you wish), that you receive source code or can get it if you want it, that you can change the software or use pieces of it in new free programs; and that you know you can do these things. To protect your rights, we need to make restrictions that forbid anyone to deny you these rights or to ask you to surrender the rights. These restrictions translate to certain responsibilities for you if you distribute copies of the software, or if you modify it. For example, if you distribute copies of such a program, whether gratis or for a fee, you must give the recipients all the rights that you have. You must make sure that they, too, receive or can get the source code. And you must show them these terms so they know their rights. We protect your rights with two steps: (1) copyright the software, and (2) offer you this license which gives you legal permission to copy, distribute and/or modify the software. Also, for each author's protection and ours, we want to make certain that everyone understands that there is no warranty for this free software. If the software is modified by someone else and passed on, we want its recipients to know that what they have is not the original, so that any problems introduced by others will not reflect on the original authors' reputations. Finally, any free program is threatened constantly by software patents. We wish to avoid the danger that redistributors of a free program will individually obtain patent licenses, in effect making the program proprietary. To prevent this, we have made it clear that any patent must be licensed for everyone's free use or not licensed at all. The precise terms and conditions for copying, distribution and modification follow. GNU GENERAL PUBLIC LICENSE TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION 0. This License applies to any program or other work which contains a notice placed by the copyright holder saying it may be distributed under the terms of this General Public License. The "Program", below, refers to any such program or work, and a "work based on the Program" means either the Program or any derivative work under copyright law: that is to say, a work containing the Program or a portion of it, either verbatim or with modifications and/or translated into another language. (Hereinafter, translation is included without limitation in the term "modification".) Each licensee is addressed as "you". Activities other than copying, distribution and modification are not covered by this License; they are outside its scope. The act of running the Program is not restricted, and the output from the Program is covered only if its contents constitute a work based on the Program (independent of having been made by running the Program). Whether that is true depends on what the Program does. 1. You may copy and distribute verbatim copies of the Program's source code as you receive it, in any medium, provided that you conspicuously and appropriately publish on each copy an appropriate copyright notice and disclaimer of warranty; keep intact all the notices that refer to this License and to the absence of any warranty; and give any other recipients of the Program a copy of this License along with the Program. You may charge a fee for the physical act of transferring a copy, and you may at your option offer warranty protection in exchange for a fee. 2. You may modify your copy or copies of the Program or any portion of it, thus forming a work based on the Program, and copy and distribute such modifications or work under the terms of Section 1 above, provided that you also meet all of these conditions: a) You must cause the modified files to carry prominent notices stating that you changed the files and the date of any change. b) You must cause any work that you distribute or publish, that in whole or in part contains or is derived from the Program or any part thereof, to be licensed as a whole at no charge to all third parties under the terms of this License. c) If the modified program normally reads commands interactively when run, you must cause it, when started running for such interactive use in the most ordinary way, to print or display an announcement including an appropriate copyright notice and a notice that there is no warranty (or else, saying that you provide a warranty) and that users may redistribute the program under these conditions, and telling the user how to view a copy of this License. (Exception: if the Program itself is interactive but does not normally print such an announcement, your work based on the Program is not required to print an announcement.) These requirements apply to the modified work as a whole. If identifiable sections of that work are not derived from the Program, and can be reasonably considered independent and separate works in themselves, then this License, and its terms, do not apply to those sections when you distribute them as separate works. But when you distribute the same sections as part of a whole which is a work based on the Program, the distribution of the whole must be on the terms of this License, whose permissions for other licensees extend to the entire whole, and thus to each and every part regardless of who wrote it. 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You may copy and distribute the Program (or a work based on it, under Section 2) in object code or executable form under the terms of Sections 1 and 2 above provided that you also do one of the following: a) Accompany it with the complete corresponding machine-readable source code, which must be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, b) Accompany it with a written offer, valid for at least three years, to give any third party, for a charge no more than your cost of physically performing source distribution, a complete machine-readable copy of the corresponding source code, to be distributed under the terms of Sections 1 and 2 above on a medium customarily used for software interchange; or, c) Accompany it with the information you received as to the offer to distribute corresponding source code. (This alternative is allowed only for noncommercial distribution and only if you received the program in object code or executable form with such an offer, in accord with Subsection b above.) The source code for a work means the preferred form of the work for making modifications to it. For an executable work, complete source code means all the source code for all modules it contains, plus any associated interface definition files, plus the scripts used to control compilation and installation of the executable. However, as a special exception, the source code distributed need not include anything that is normally distributed (in either source or binary form) with the major components (compiler, kernel, and so on) of the operating system on which the executable runs, unless that component itself accompanies the executable. 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These actions are prohibited by law if you do not accept this License. Therefore, by modifying or distributing the Program (or any work based on the Program), you indicate your acceptance of this License to do so, and all its terms and conditions for copying, distributing or modifying the Program or works based on it. 6. Each time you redistribute the Program (or any work based on the Program), the recipient automatically receives a license from the original licensor to copy, distribute or modify the Program subject to these terms and conditions. You may not impose any further restrictions on the recipients' exercise of the rights granted herein. You are not responsible for enforcing compliance by third parties to this License. 7. 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If the distribution and/or use of the Program is restricted in certain countries either by patents or by copyrighted interfaces, the original copyright holder who places the Program under this License may add an explicit geographical distribution limitation excluding those countries, so that distribution is permitted only in or among countries not thus excluded. In such case, this License incorporates the limitation as if written in the body of this License. 9. The Free Software Foundation may publish revised and/or new versions of the 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 a version number of this License which applies to it and "any later version", you have the option of following the terms and conditions either of that version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of this License, you may choose any version ever published by the Free Software Foundation. 10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. NO WARRANTY 11. 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It is safest to attach them to the start of each source file to most effectively convey 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 2 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, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) year name of author Gnomovision 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, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This 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 Library General Public License instead of this License. =========================== GPL ENDS HERE ================================== OLD RasMol License (RASLIC) (Valid for versions of RasMol in the 2.7 series) ========================= RASLIC STARTS HERE =============================== If you do not use the GPL, the following license terms apply: RasMol License Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. Subject to your acceptance of the conditions stated above, and your respect for the terms and conditions stated in the notices below, if you are not going to make any modifications or create derived works, you are given permission to freely copy and distribute this package, provided you do the following: * 1. Either include the complete documentation, especially the file NOTICE, with what you distribute or provide a clear indication where people can get a copy of the documentation; and * 2. Give credit where credit is due citing the version and original authors properly; and * 3. Do not give anyone the impression that the original authors are providing a warranty of any kind. In addition, you may also modify this package and create derived works provided you do the following: * 4. Explain in your documentation how what you did differs from this version of RasMol; and * 5. Make your modified source code available. ========================== RASLIC ENDS HERE ================================ General Notice Creative endeavors depend on the lively exchange of ideas. There are laws and customs which establish rights and responsibilities for authors and the users of what authors create. This notice is not intended to prevent you from using the software and documents in this package, but to ensure that there are no misunderstandings about terms and conditions of such use. Please read the following notice carefully. If you do not understand any portion of this notice, please seek appropriate professional legal advice before making use of the software and documents included in this software package. In addition to whatever other steps you may be obliged to take to respect the intellectual property rights of the various parties involved, if you do make use of the software and documents in this package, please give credit where credit is due by citing this package, its authors and the URL or other source from which you obtained it, or equivalent primary references in the literature with the same authors. Some of the software and documents included within this software package are the intellectual property of various parties, and placement in this package does not in any way imply that any such rights have in any way been waived or diminished. With respect to any software or documents for which a copyright exists, ALL RIGHTS ARE RESERVED TO THE OWNERS OF SUCH COPYRIGHT. Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. ------------------------------------------------------------------------ RasMol 2.6 Notice Information in this document is subject to change without notice and does not represent a commitment on the part of the supplier. This package is sold/distributed subject to the condition that it shall not, by way of trade or otherwise, be lent, re-sold, hired out or otherwise circulated without the supplier's prior consent, in any form of packaging or cover other than that in which it was produced. No part of this manual or accompanying software may be reproduced, stored in a retrieval system on optical or magnetic disk, tape or any other medium, or transmitted in any form or by any means, electronic, mechanical, photocopying, recording or otherwise for any purpose other than the purchaser's personal use. This product is not to be used in the planning, construction, maintenance, operation or use of any nuclear facility nor the flight, navigation or communication of aircraft or ground support equipment. The author shall not be liable, in whole or in part, for any claims or damages arising from such use, including death, bancruptcy or outbreak of war. ------------------------------------------------------------------------ The IUCr Policy for the Protection and the Promotion of the STAR File and CIF Standards for Exchanging and Archiving Electronic Data Overview The Crystallographic Information File (CIF)[1] is a standard for information interchange promulgated by the International Union of Crystallography (IUCr). CIF (Hall, Allen & Brown, 1991) is the recommended method for submitting publications to Acta Crystallographica Section C and reports of crystal structure determinations to other sections of Acta Crystallographica and many other journals. The syntax of a CIF is a subset of the more general STAR File[2] format. The CIF and STAR File approaches are used increasingly in the structural sciences for data exchange and archiving, and are having a significant influence on these activities in other fields. Statement of intent The IUCr's interest in the STAR File is as a general data interchange standard for science, and its interest in the CIF, a conformant derivative of the STAR File, is as a concise data exchange and archival standard for crystallography and structural science. Protection of the standards To protect the STAR File and the CIF as standards for interchanging and archiving electronic data, the IUCr, on behalf of the scientific community, * holds the copyrights on the standards themselves, * owns the associated trademarks and service marks, and * holds a patent on the STAR File. These intellectual property rights relate solely to the interchange formats, not to the data contained therein, nor to the software used in the generation, access or manipulation of the data. Promotion of the standards The sole requirement that the IUCr, in its protective role, imposes on software purporting to process STAR File or CIF data is that the following conditions be met prior to sale or distribution. * Software claiming to read files written to either the STAR File or the CIF standard must be able to extract the pertinent data from a file conformant to the STAR File syntax, or the CIF syntax, respectively. * Software claiming to write files in either the STAR File, or the CIF, standard must produce files that are conformant to the STAR File syntax, or the CIF syntax, respectively. * Software claiming to read definitions from a specific data dictionary approved by the IUCr must be able to extract any pertinent definition which is conformant to the dictionary definition language (DDL)[3] associated with that dictionary. The IUCr, through its Committee on CIF Standards, will assist any developer to verify that software meets these conformance conditions. Glossary of terms [1] CIF: is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/index.html [2] STAR File: is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/star/index.html [3] DDL: is a language used in a data dictionary to define data items in terms of "attributes". Dictionaries currently approved by the IUCr, and the DDL versions used to construct these dictionaries, are listed at http://www.iucr.org/iucr-top/cif/spec/ddl/index.html Last modified: 30 September 2000 IUCr Policy Copyright (C) 2000 International Union of Crystallography ------------------------------------------------------------------------ CBFlib V0.1 Notice The following Diclaimer Notice applies to CBFlib V0.1, from which this code is in part is derived. The items furnished herewith were developed under the sponsorship of the U.S. Government. Neither the U.S., nor the U.S. D.O.E., nor the Leland Stanford Junior University, nor their employees, makes any warranty, express or implied, or assumes any liability or responsibility for accuracy, completeness or usefulness of any information, apparatus, product or process disclosed, or represents that its use will not infringe privately-owned rights. Mention of any product, its manufacturer, or suppliers shall not, nor is it intended to, imply approval, disapproval, or fitness for any particular use. The U.S. and the University at all times retain the right to use and disseminate the furnished items for any purpose whatsoever. Notice 91 02 01 ------------------------------------------------------------------------ CIFPARSE Notice Portions of this software are loosely based on the CIFPARSE software package from the NDB at Rutgers university (see http://ndbserver.rutgers.edu/NDB/mmcif/software). CIFPARSE is part of the NDBQUERY application, a program component of the Nucleic Acid DatabaseProject [ H. M. Berman, W. K. Olson, D. L. Beveridge, J. K. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). The Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759.], whose cooperation is gratefully acknowledged, especially in the form of design concepts created by J. Westbrook. Please be aware of the following notice in the CIFPARSE API: This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER PROPRIETARY RIGHT. ------------------------------------------------------------------------ Updated 16 April 2001. yaya@bernstein-plus-sons.com rasmol-2.7.6.0/doc/Makefile000077500000000000000000000021511336403434200153720ustar00rootroot00000000000000CC = cc CFLAGS = -O2 prepdoc: prepdoc.c $(CC) $(CFLAGS) -o prepdoc prepdoc.c rasmol.txt: prepdoc rasmol.doc rm -f rasmol.txt prepdoc -text rasmol.doc > rasmol.txt gzip --best < rasmol.txt > rasmol.txt.gz rasmol.html: prepdoc rasmol.doc rm -f rasmol.html prepdoc -html rasmol.doc > rasmol.html gzip --best < rasmol.html > rasmol.html.gz rasmol.hlp: prepdoc rasmol.doc rm -f rasmol.hlp prepdoc -help rasmol.doc > rasmol.hlp gzip --best < rasmol.hlp > rasmol.hlp.gz rasmol.tex: prepdoc rasmol.doc rm -f rasmol.tex prepdoc -latex rasmol.doc > rasmol.tex gzip --best < rasmol.tex > rasmol.tex.gz raswin.rtf: prepdoc rasmol.doc rm -f raswin.rtf prepdoc -rtf rasmol.doc > raswin.rtf gzip --best < raswin.rtf > raswin.rtf.gz rasmol.man: prepdoc rasmol.doc rm -f rasmol.man prepdoc -troff rasmol.doc > rasmol.man cp rasmol.man rasmol.1 gzip --best < rasmol.1 > rasmol.1.gz rasmol.vms: prepdoc rasmol.doc rm -f rasmol.vms prepdoc -vms rasmol.doc > rasmol.vms gzip --best < rasmol.vms > rasmol.vms.gz all: rasmol.txt rasmol.hlp rasmol.html raswin.rtf rasmol.vms rasmol.tex rasmol.man rasmol-2.7.6.0/doc/NOTICE.html000077500000000000000000000771211336403434200156120ustar00rootroot00000000000000 NOTICE [IUCr Home Page] [CIF Home Page] [rasmol]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
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| Donate to Support RasMol | Release README | Register your RasMol |

COPYING

This version is based directly on RasMol version 2.7.3. This version is based in large part on RasMol version 2.7.2.1.1, Rasmol version 2.7.2, RasMol version 2.7.1.1 and RasTop version 1.3 and indirectly on the RasMol 2.5-ucb and 2.6-ucb versions and version 2.6_CIF.2, RasMol 2.6x1 and RasMol_2.6.4.

RasMol versions 2.7.3 and higher may be distributed under the terms of the GNU General Public License (the GPL), see

or see below or type the command help GPL in RasMol

or RasMol 2.7.3 may be distributed under the RASMOL license. See the below or type the command help RASLIC in RasMol


NEW RasMol Licence (GPL)
(Valid for versions of RasMol starting with Release 2.7.3)

========================== GPL STARTS HERE =================================
		    GNU GENERAL PUBLIC LICENSE
		       Version 2, June 1991

 Copyright (C) 1989, 1991 Free Software Foundation, Inc.
                       59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
 Everyone is permitted to copy and distribute verbatim copies
 of this license document, but changing it is not allowed.

			    Preamble

  The licenses for most software are designed to take away your
freedom to share and change it.  By contrast, the GNU General Public
License is intended to guarantee your freedom to share and change free
software--to make sure the software is free for all its users.  This
General Public License applies to most of the Free Software
Foundation's software and to any other program whose authors commit to
using it.  (Some other Free Software Foundation software is covered by
the GNU Library General Public License instead.)  You can apply it to
your programs, too.

  When we speak of free software, we are referring to freedom, not
price.  Our General Public Licenses are designed to make sure that you
have the freedom to distribute copies of free software (and charge for
this service if you wish), that you receive source code or can get it
if you want it, that you can change the software or use pieces of it
in new free programs; and that you know you can do these things.

  To protect your rights, we need to make restrictions that forbid
anyone to deny you these rights or to ask you to surrender the rights.
These restrictions translate to certain responsibilities for you if you
distribute copies of the software, or if you modify it.

  For example, if you distribute copies of such a program, whether
gratis or for a fee, you must give the recipients all the rights that
you have.  You must make sure that they, too, receive or can get the
source code.  And you must show them these terms so they know their
rights.

  We protect your rights with two steps: (1) copyright the software, and
(2) offer you this license which gives you legal permission to copy,
distribute and/or modify the software.

  Also, for each author's protection and ours, we want to make certain
that everyone understands that there is no warranty for this free
software.  If the software is modified by someone else and passed on, we
want its recipients to know that what they have is not the original, so
that any problems introduced by others will not reflect on the original
authors' reputations.

  Finally, any free program is threatened constantly by software
patents.  We wish to avoid the danger that redistributors of a free
program will individually obtain patent licenses, in effect making the
program proprietary.  To prevent this, we have made it clear that any
patent must be licensed for everyone's free use or not licensed at all.

  The precise terms and conditions for copying, distribution and
modification follow.

		    GNU GENERAL PUBLIC LICENSE
   TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION

  0. This License applies to any program or other work which contains
a notice placed by the copyright holder saying it may be distributed
under the terms of this General Public License.  The "Program", below,
refers to any such program or work, and a "work based on the Program"
means either the Program or any derivative work under copyright law:
that is to say, a work containing the Program or a portion of it,
either verbatim or with modifications and/or translated into another
language.  (Hereinafter, translation is included without limitation in
the term "modification".)  Each licensee is addressed as "you".

Activities other than copying, distribution and modification are not
covered by this License; they are outside its scope.  The act of
running the Program is not restricted, and the output from the Program
is covered only if its contents constitute a work based on the
Program (independent of having been made by running the Program).
Whether that is true depends on what the Program does.

  1. You may copy and distribute verbatim copies of the Program's
source code as you receive it, in any medium, provided that you
conspicuously and appropriately publish on each copy an appropriate
copyright notice and disclaimer of warranty; keep intact all the
notices that refer to this License and to the absence of any warranty;
and give any other recipients of the Program a copy of this License
along with the Program.

You may charge a fee for the physical act of transferring a copy, and
you may at your option offer warranty protection in exchange for a fee.

  2. You may modify your copy or copies of the Program or any portion
of it, thus forming a work based on the Program, and copy and
distribute such modifications or work under the terms of Section 1
above, provided that you also meet all of these conditions:

    a) You must cause the modified files to carry prominent notices
    stating that you changed the files and the date of any change.

    b) You must cause any work that you distribute or publish, that in
    whole or in part contains or is derived from the Program or any
    part thereof, to be licensed as a whole at no charge to all third
    parties under the terms of this License.

    c) If the modified program normally reads commands interactively
    when run, you must cause it, when started running for such
    interactive use in the most ordinary way, to print or display an
    announcement including an appropriate copyright notice and a
    notice that there is no warranty (or else, saying that you provide
    a warranty) and that users may redistribute the program under
    these conditions, and telling the user how to view a copy of this
    License.  (Exception: if the Program itself is interactive but
    does not normally print such an announcement, your work based on
    the Program is not required to print an announcement.)

These requirements apply to the modified work as a whole.  If
identifiable sections of that work are not derived from the Program,
and can be reasonably considered independent and separate works in
themselves, then this License, and its terms, do not apply to those
sections when you distribute them as separate works.  But when you
distribute the same sections as part of a whole which is a work based
on the Program, the distribution of the whole must be on the terms of
this License, whose permissions for other licensees extend to the
entire whole, and thus to each and every part regardless of who wrote it.

Thus, it is not the intent of this section to claim rights or contest
your rights to work written entirely by you; rather, the intent is to
exercise the right to control the distribution of derivative or
collective works based on the Program.

In addition, mere aggregation of another work not based on the Program
with the Program (or with a work based on the Program) on a volume of
a storage or distribution medium does not bring the other work under
the scope of this License.

  3. You may copy and distribute the Program (or a work based on it,
under Section 2) in object code or executable form under the terms of
Sections 1 and 2 above provided that you also do one of the following:

    a) Accompany it with the complete corresponding machine-readable
    source code, which must be distributed under the terms of Sections
    1 and 2 above on a medium customarily used for software interchange; or,

    b) Accompany it with a written offer, valid for at least three
    years, to give any third party, for a charge no more than your
    cost of physically performing source distribution, a complete
    machine-readable copy of the corresponding source code, to be
    distributed under the terms of Sections 1 and 2 above on a medium
    customarily used for software interchange; or,

    c) Accompany it with the information you received as to the offer
    to distribute corresponding source code.  (This alternative is
    allowed only for noncommercial distribution and only if you
    received the program in object code or executable form with such
    an offer, in accord with Subsection b above.)

The source code for a work means the preferred form of the work for
making modifications to it.  For an executable work, complete source
code means all the source code for all modules it contains, plus any
associated interface definition files, plus the scripts used to
control compilation and installation of the executable.  However, as a
special exception, the source code distributed need not include
anything that is normally distributed (in either source or binary
form) with the major components (compiler, kernel, and so on) of the
operating system on which the executable runs, unless that component
itself accompanies the executable.

If distribution of executable or object code is made by offering
access to copy from a designated place, then offering equivalent
access to copy the source code from the same place counts as
distribution of the source code, even though third parties are not
compelled to copy the source along with the object code.

  4. You may not copy, modify, sublicense, or distribute the Program
except as expressly provided under this License.  Any attempt
otherwise to copy, modify, sublicense or distribute the Program is
void, and will automatically terminate your rights under this License.
However, parties who have received copies, or rights, from you under
this License will not have their licenses terminated so long as such
parties remain in full compliance.

  5. You are not required to accept this License, since you have not
signed it.  However, nothing else grants you permission to modify or
distribute the Program or its derivative works.  These actions are
prohibited by law if you do not accept this License.  Therefore, by
modifying or distributing the Program (or any work based on the
Program), you indicate your acceptance of this License to do so, and
all its terms and conditions for copying, distributing or modifying
the Program or works based on it.

  6. Each time you redistribute the Program (or any work based on the
Program), the recipient automatically receives a license from the
original licensor to copy, distribute or modify the Program subject to
these terms and conditions.  You may not impose any further
restrictions on the recipients' exercise of the rights granted herein.
You are not responsible for enforcing compliance by third parties to
this License.

  7. If, as a consequence of a court judgment or allegation of patent
infringement or for any other reason (not limited to patent issues),
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
distribute so as to satisfy simultaneously your obligations under this
License and any other pertinent obligations, then as a consequence you
may not distribute the Program at all.  For example, if a patent
license would not permit royalty-free redistribution of the Program by
all those who receive copies directly or indirectly through you, then
the only way you could satisfy both it and this License would be to
refrain entirely from distribution of the Program.

If any portion of this section is held invalid or unenforceable under
any particular circumstance, the balance of the section is intended to
apply and the section as a whole is intended to apply in other
circumstances.

It is not the purpose of this section to induce you to infringe any
patents or other property right claims or to contest validity of any
such claims; this section has the sole purpose of protecting the
integrity of the free software distribution system, which is
implemented by public license practices.  Many people have made
generous contributions to the wide range of software distributed
through that system in reliance on consistent application of that
system; it is up to the author/donor to decide if he or she is willing
to distribute software through any other system and a licensee cannot
impose that choice.

This section is intended to make thoroughly clear what is believed to
be a consequence of the rest of this License.

  8. If the distribution and/or use of the Program is restricted in
certain countries either by patents or by copyrighted interfaces, the
original copyright holder who places the Program under this License
may add an explicit geographical distribution limitation excluding
those countries, so that distribution is permitted only in or among
countries not thus excluded.  In such case, this License incorporates
the limitation as if written in the body of this License.

  9. The Free Software Foundation may publish revised and/or new versions
of the 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 a version number of this License which applies to it and "any
later version", you have the option of following the terms and conditions
either of that version or of any later version published by the Free
Software Foundation.  If the Program does not specify a version number of
this License, you may choose any version ever published by the Free Software
Foundation.

  10. If you wish to incorporate parts of the Program into other free
programs whose distribution conditions are different, write to the author
to ask for permission.  For software which is copyrighted by the Free
Software Foundation, write to the Free Software Foundation; we sometimes
make exceptions for this.  Our decision will be guided by the two goals
of preserving the free status of all derivatives of our free software and
of promoting the sharing and reuse of software generally.

			    NO WARRANTY

  11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, 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.

  12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
REDISTRIBUTE 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.

		     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
convey 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 2 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, write to the Free Software
    Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA


Also add information on how to contact you by electronic and paper mail.

If the program is interactive, make it output a short notice like this
when it starts in an interactive mode:

    Gnomovision version 69, Copyright (C) year name of author
    Gnomovision 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, the commands you use may
be called something other than `show w' and `show c'; they could even be
mouse-clicks or menu items--whatever suits your program.

You should also get your employer (if you work as a programmer) or your
school, if any, to sign a "copyright disclaimer" for the program, if
necessary.  Here is a sample; alter the names:

  Yoyodyne, Inc., hereby disclaims all copyright interest in the program
  `Gnomovision' (which makes passes at compilers) written by James Hacker.

  , 1 April 1989
  Ty Coon, President of Vice

This 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 Library General
Public License instead of this License.

=========================== GPL ENDS HERE ==================================		

OLD RasMol License (RASLIC)
(Valid for versions of RasMol in the 2.7 series)

========================= RASLIC STARTS HERE ===============================		

If you do not use the GPL, the following license terms apply:
 
                           RasMol License

Even though the authors of the various documents and software found here
have made a good faith effort to ensure that the documents are correct and
that the software performs according to its documentation, and we would
greatly appreciate hearing of any problems you may encounter, the programs
and documents any files created by the programs are provided **AS IS**
without any warranty as to correctness, merchantability or fitness for any
particular or general use.

THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR
DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS
LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND
NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS.
						   
Subject to your acceptance of the conditions stated above, and your respect
for the terms and conditions stated in the notices below, if you are not
going to make any modifications or create derived works, you are given
permission to freely copy and distribute this package, provided you do the
following:

   * 1. Either include the complete documentation, especially the file
     NOTICE, with what you distribute or provide a clear indication where
     people can get a copy of the documentation; and
   * 2. Give credit where credit is due citing the version and original
     authors properly; and
   * 3. Do not give anyone the impression that the original authors are
     providing a warranty of any kind.

In addition, you may also modify this package and create derived works
provided you do the following:

   * 4. Explain in your documentation how what you did differs from this
     version of RasMol; and
   * 5. Make your modified source code available.

========================== RASLIC ENDS HERE ================================

General Notice

Creative endeavors depend on the lively exchange of ideas. There are laws and customs which establish rights and responsibilities for authors and the users of what authors create. This notice is not intended to prevent you from using the software and documents in this package, but to ensure that there are no misunderstandings about terms and conditions of such use.

Please read the following notice carefully. If you do not understand any portion of this notice, please seek appropriate professional legal advice before making use of the software and documents included in this software package. In addition to whatever other steps you may be obliged to take to respect the intellectual property rights of the various parties involved, if you do make use of the software and documents in this package, please give credit where credit is due by citing this package, its authors and the URL or other source from which you obtained it, or equivalent primary references in the literature with the same authors.

Some of the software and documents included within this software package are the intellectual property of various parties, and placement in this package does not in any way imply that any such rights have in any way been waived or diminished.

With respect to any software or documents for which a copyright exists, ALL RIGHTS ARE RESERVED TO THE OWNERS OF SUCH COPYRIGHT.

Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use.

THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS.


RasMol 2.6 Notice

Information in this document is subject to change without notice and does not represent a commitment on the part of the supplier. This package is sold/distributed subject to the condition that it shall not, by way of trade or otherwise, be lent, re-sold, hired out or otherwise circulated without the supplier's prior consent, in any form of packaging or cover other than that in which it was produced. No part of this manual or accompanying software may be reproduced, stored in a retrieval system on optical or magnetic disk, tape or any other medium, or transmitted in any form or by any means, electronic, mechanical, photocopying, recording or otherwise for any purpose other than the purchaser's personal use.

This product is not to be used in the planning, construction, maintenance, operation or use of any nuclear facility nor the flight, navigation or communication of aircraft or ground support equipment. The author shall not be liable, in whole or in part, for any claims or damages arising from such use, including death, bancruptcy or outbreak of war.


The IUCr Policy
for the Protection and the Promotion of the STAR File and
CIF Standards for Exchanging and Archiving Electronic Data

Overview

The Crystallographic Information File (CIF)[1] is a standard for information interchange promulgated by the International Union of Crystallography (IUCr). CIF (Hall, Allen & Brown, 1991) is the recommended method for submitting publications to Acta Crystallographica Section C and reports of crystal structure determinations to other sections of Acta Crystallographica and many other journals. The syntax of a CIF is a subset of the more general STAR File[2] format. The CIF and STAR File approaches are used increasingly in the structural sciences for data exchange and archiving, and are having a significant influence on these activities in other fields.

Statement of intent

The IUCr's interest in the STAR File is as a general data interchange standard for science, and its interest in the CIF, a conformant derivative of the STAR File, is as a concise data exchange and archival standard for crystallography and structural science.

Protection of the standards

To protect the STAR File and the CIF as standards for interchanging and archiving electronic data, the IUCr, on behalf of the scientific community,

* holds the copyrights on the standards themselves,

* owns the associated trademarks and service marks, and

* holds a patent on the STAR File.

These intellectual property rights relate solely to the interchange formats, not to the data contained therein, nor to the software used in the generation, access or manipulation of the data.

Promotion of the standards

The sole requirement that the IUCr, in its protective role, imposes on software purporting to process STAR File or CIF data is that the following conditions be met prior to sale or distribution.

* Software claiming to read files written to either the STAR File or the CIF standard must be able to extract the pertinent data from a file conformant to the STAR File syntax, or the CIF syntax, respectively.

* Software claiming to write files in either the STAR File, or the CIF, standard must produce files that are conformant to the STAR File syntax, or the CIF syntax, respectively.

* Software claiming to read definitions from a specific data dictionary approved by the IUCr must be able to extract any pertinent definition which is conformant to the dictionary definition language (DDL)[3] associated with that dictionary.

The IUCr, through its Committee on CIF Standards, will assist any developer to verify that software meets these conformance conditions.

Glossary of terms

[1] CIF:

is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/index.html

[2] STAR File:

is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/star/index.html

[3] DDL:

is a language used in a data dictionary to define data items in terms of "attributes". Dictionaries currently approved by the IUCr, and the DDL versions used to construct these dictionaries, are listed at http://www.iucr.org/iucr-top/cif/spec/ddl/index.html

Last modified: 30 September 2000

IUCr Policy Copyright (C) 2000 International Union of Crystallography


CBFlib V0.1 Notice

The following Diclaimer Notice applies to CBFlib V0.1, from which this code is in part is derived.

  • The items furnished herewith were developed under the sponsorship of the U.S. Government. Neither the U.S., nor the U.S. D.O.E., nor the Leland Stanford Junior University, nor their employees, makes any warranty, express or implied, or assumes any liability or responsibility for accuracy, completeness or usefulness of any information, apparatus, product or process disclosed, or represents that its use will not infringe privately-owned rights. Mention of any product, its manufacturer, or suppliers shall not, nor is it intended to, imply approval, disapproval, or fitness for any particular use. The U.S. and the University at all times retain the right to use and disseminate the furnished items for any purpose whatsoever.

Notice 91 02 01


CIFPARSE Notice

Portions of this software are loosely based on the CIFPARSE software package from the NDB at Rutgers university (see http://ndbserver.rutgers.edu/NDB/mmcif/software). CIFPARSE is part of the NDBQUERY application, a program component of the Nucleic Acid Database Project [ H. M. Berman, W. K. Olson, D. L. Beveridge, J. K. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). The Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759.], whose cooperation is gratefully acknowledged, especially in the form of design concepts created by J. Westbrook.

Please be aware of the following notice in the CIFPARSE API:

This software is provided WITHOUT WARRANTY OF MERCHANTABILITY OR FITNESS FOR A PARTICULAR PURPOSE OR ANY OTHER WARRANTY, EXPRESS OR IMPLIED. RUTGERS MAKE NO REPRESENTATION OR WARRANTY THAT THE SOFTWARE WILL NOT INFRINGE ANY PATENT, COPYRIGHT OR OTHER PROPRIETARY RIGHT.

| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Updated 26 January 2008. yaya@bernstein-plus-sons.com
rasmol-2.7.6.0/doc/RASLIC000066400000000000000000000034441336403434200146350ustar00rootroot00000000000000 If you do not use the GPL, the following license terms apply: RasMol License Even though the authors of the various documents and software found here have made a good faith effort to ensure that the documents are correct and that the software performs according to its documentation, and we would greatly appreciate hearing of any problems you may encounter, the programs and documents any files created by the programs are provided **AS IS** without any warranty as to correctness, merchantability or fitness for any particular or general use. THE RESPONSIBILITY FOR ANY ADVERSE CONSEQUENCES FROM THE USE OF PROGRAMS OR DOCUMENTS OR ANY FILE OR FILES CREATED BY USE OF THE PROGRAMS OR DOCUMENTS LIES SOLELY WITH THE USERS OF THE PROGRAMS OR DOCUMENTS OR FILE OR FILES AND NOT WITH AUTHORS OF THE PROGRAMS OR DOCUMENTS. Subject to your acceptance of the conditions stated above, and your respect for the terms and conditions stated in the notices in NOTICE, if you are not going to make any modifications or create derived works, you are given permission to freely copy and distribute this package, provided you do the following: * 1. Either include the complete documentation, especially the file NOTICE, with what you distribute or provide a clear indication where people can get a copy of the documentation; and * 2. Give credit where credit is due citing the version and original authors properly; and * 3. Do not give anyone the impression that the original authors are providing a warranty of any kind. In addition, you may also modify this package and create derived works provided you do the following: * 4. Explain in your documentation how what you did differs from this version of RasMol; and * 5. Make your modified source code available. rasmol-2.7.6.0/doc/RASWIN.GID000077500000000000000000000210341336403434200152630ustar00rootroot00000000000000?_!^^^^¥!/&;)z4^^¿^^^^|FILES|FlagsÆ|KWBTREEP|KWMAP|Pete´/&;)F!^^>=r>=^^^^acidicÖacidic setÖacyclic(Üacyclic setÜaliphatic áaliphatic set·Üalpha-áalpha set[Sqrt]áAlt coloursÉambient aminoÔàamino coloursÅamino set,àaromatic¬âaromatic set<=âat¯Éat setÓÉaxesåbackbone ''ì*[partial]ñãbackbone setãbackgroundJbasic!çbasic setçbonded:ébonded set,ébondmodeâboundbox° buried[Sum]éburied set©écentre<cgKêcg setAêchain colours5Ñcharge colourschargedhëcharged setYëclipboard[Integral]colour-comparison operators[Integral]connectM cpk colours)Öcyclicèícyclic setÅícystinecystine setdefineÕdisplay1 dotssechobexample expressions fontsizegroup colours+àhalfÉéhbond type colours(hbonds/*helixûhelix setëhelpÄhetero`{hetero setmhollowÉéhourglasszhydrogen--~hydrogen setÁhydrophobic[partial]hydrophobic set£insightÜions-ions setÚkinemageóÇlabelïÄlarge®large setõligandZ ligand setL loadàÜmageóÇmainchainãmediumä medium set| menusÙÑmodel colours[pi]mouseÜneutral< neutral set- nucleic nucleic set polarc polar setV potential colours6 predefined setsÄprimitive expressionsÛ print9äprotein5protein set&purine«purine set[pi]pyrimidine`pyrimidine set¬quantaÜquito/ooåradiusÙàrasmolÜrejectÉérenumber\çresetõèrestrict[Sum]ëribbonsrotateösavenscriptsectionÉéselectù selectedÊselected set÷setÉset ambientªset axesÄset background8set bondmodeyset boundboxë set display" set fontsizeÒset hbondsset hetero[delta]set hourglassiset hydrogen¡set kinemageáÇset menusÁÑset mouse¯Öset radiusÊàset shadow åset slabmodeséset solventxèset specpower!=îset specularáíset ssbondsßñset strandsôset unitcellÿset vectps¯setsÄshadowåshapely colours:äsheet`sheet set«showsidechain*[partial]ñ2sidechain set!slabFslabmodeÉésmall0small set#solidÉésolventáè,,solvent set`spacefillspecpoweræîspecularóíssbondsKÄ[partial]ñstrands£Ñôstructure[f]ästructure colours*ãsurfacetsurface setetemperature colours[Sqrt]çtranslate...åturn turn set^unitcellËuser colours|vectpswater`water setSwireframe[Prod]èwithiniwithin expressionsSwritedízapÄñzoomó/&;)L4z^^[Sqrt]^^^^ÑÈg=F:\doc\raswin.hlp'F:\doc\raswin.CNT"Ùá,^^^^  #Ãrasmol-2.7.6.0/doc/README000066400000000000000000000340141336403434200146120ustar00rootroot00000000000000 Documentation RasMol 2.7.4.1 Molecular Graphics Visualisation Tool 26 January 2008 Based on RasMol 2.6 by Roger Sayle Biomolecular Structures Group, Glaxo Wellcome Research & Development Stevenage, Hertfordshire, UK Version 2.6, August 1995, Version 2.6.4, December 1998 Copyright (c) Roger Sayle 1992-1999 and Based on Mods by +------------------------------------------------------------------------------+ | Author | Version, Date | Copyright | |-------------------+----------------------+-----------------------------------| | Arne Mueller | RasMol 2.6x1 May | (c) Arne Mueller 1998 | | | 1998 | | |-------------------+----------------------+-----------------------------------| | Gary Grossman and | RasMol 2.5-ucb | (c) UC Regents/ModularCHEM | | Marco Molinaro | November 1995 | Consortium 1995, 1996 | | | RasMol 2.6-ucb | | | | November 1996 | | |-------------------+----------------------+-----------------------------------| | Philippe Valadon | RasTop 1.3 August | (c) Philippe Valadon 2000 | | | 2000 | | |-------------------+----------------------+-----------------------------------| | Herbert J. | RasMol 2.7.0 March | (c) Herbert J. Bernstein | | Bernstein | 1999 | 1998-2008 | | | RasMol 2.7.1 June | | | | 1999 | | | | RasMol 2.7.1.1 | | | | January 2001 | | | | RasMol 2.7.2 August | | | | 2000 | | | | RasMol 2.7.2.1 April | | | | 2001 | | | | RasMol 2.7.2.1.1 | | | | January 2004 | | | | RasMol 2.7.3 | | | | February 2005 | | | | RasMol 2.7.3.1 Apr | | | | 06 | | | | RasMol 2.7.4 Nov 07 | | | | RasMol 2.7.4.1 Jan | | | | 08 | | +------------------------------------------------------------------------------+ RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from the U.S. Department of Energy. RasMol 2.7.4 incorporates changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS). The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations. and Incorporating Translations by +-----------------------------------------------------------------------------+ | Author | Item | Language | |--------------------------------------+--------------------------+-----------| | Isabel Servan Martinez, | 2.6 Manual | Spanish | | Jose Miguel Fernandez Fernandez | | | |--------------------------------------+--------------------------+-----------| | Jose Miguel Fernandez Fernandez | 2.7.1 Manual | Spanish | |--------------------------------------+--------------------------+-----------| | Fernando Gabriel Ranea | 2.7.1 menus and messages | Spanish | |--------------------------------------+--------------------------+-----------| | Jean-Pierre Demailly | 2.7.1 menus and messages | French | |--------------------------------------+--------------------------+-----------| | Giuseppe Martini, Giovanni Paolella, | 2.7.1 menus and messages | Italian | | A. Davassi, M. Masullo, C. Liotto | 2.7.1 help file | | |--------------------------------------+--------------------------+-----------| | G. Pozhvanov | 2.7.3 menus and messages | Russian | |--------------------------------------+--------------------------+-----------| | G. Todorov | 2.7.3 menus and messages | Bulgarian | |--------------------------------------+--------------------------+-----------| | Nan Jia, G. Todorov | 2.7.3 menus and messages | Chinese | |--------------------------------------+--------------------------+-----------| | Mamoru Yamanishi, Katajima Hajime | 2.7.3 menus and messages | Japanese | +-----------------------------------------------------------------------------+ This Release by Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA yaya@bernstein-plus-sons.com Copyright (c) Herbert J. Bernstein 1998-2008 The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3. Documentation Last Updated 26 January 2008 Edited by Herbert J. Bernstein and Frances C. Bernstein Translations Thanks to the efforts of Jose Miguel Fernandez Fernandez (Departamento de Bioquimica y Biologia Molecular. Universidad de Granada. Espana (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traduccion espanola del manual de la version de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Servan Martinez y Jose Miguel Fernandez Fernandez. La actual traduccion del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por Jose Miguel Fernandez Fernandez. Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translation of menus and messages in March 2001. ---------------------------------------------------------------------- THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS ***** USE WITH CAUTION ****** ---------------------------------------------------------------------- IMPORTANT This version is based directly on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol vesion 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb. Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC). ---------------------------------------------------------------------- This documentation directory contains the following "gzipped" files: README.gz Text version of this file README.html.gz HTML version of this file for WWW/HTTP manualUS.rtf.gz 8.5x11 RTF copy of User Manual (bin) manualUS.ps.gz 8.5x11 PostScript version of the RasMol User Manual (bin) manualUS.pdf.gz 8.5x11 PDF version of the RasMol User Manual manualA4.rtf.gz A4 RTF copy of User Manual (bin) manualA4.ps.gz A4 PostScript version of the RasMol User Manual (bin) manualA4.pdf.gz A4 PDF version of the RasMol User Manual refcardUS.rtf.gz 8.5x11 RTF copy of Ref. Card (bin) refcardUS.ps.gz 8.5x11 PostScript version of Quick Reference Card (bin) refcardUS.pdf.gz 8.5x11 PDF version of Quick Reference Card refcardA4.rtf.gz A4 RTF copy of Ref. Card (bin) refcardA4.ps.gz A4 PostScript version of Quick Reference Card (bin) refcardA4.pdf.gz A4 PDF version of Quick Reference Card rasmol.0.gz ASCII text formatted version of UNIX 'man' page rasmol.1.gz Nroff macro version of the UNIX `man' page (bin) rasmol.hlp RasMol help file (unix, mac, windows) rasmol.vms.gz RasMol help file (VMS librarian HELP text) raswin.rtf.gz RTF source of RasMol WinHelp document (bin) raswin.hpj.gz Parameter file for RasMol WinHelp document (bin) raswin.hlp.gz RasMol WinHelp file rasmol.html.gz HTML version of User Manual for WWW/HTTP Files marked "(bin)" should be transmitted in binary form. In addition to the files listed above, there is a master rasmol document file, rasmol.doc.gz, a Makefile and a copy of Roger Sayle's document preparation program prepdoc.c which are used in creating new versions of the documentation. For those who need uncompressed versions and can accept the longer download times, uncompressed versions are available: README Text version of this file manualUS.rtf 8.5x11 RTF copy of User Manual (bin) manualUS.ps 8.5x11 PostScript version of the RasMol User Manual (bin) manualUS.pdf 8.5x11 PDF version of the RasMol User Manual manualA4.rtf A4 RTF copy of User Manual (bin) manualA4.ps A4 PostScript version of the RasMol User Manual (bin) manualA4.pdf A4 PDF version of the RasMol User Manual refcardUS.rtf 8.5x11 RTF copy of Ref. Card (bin) refcardUS.ps 8.5x11 PostScript version of Quick Reference Card (bin) refcardUS.pdf 8.5x11 PDF version of Quick Reference Card refcardA4.rtf A4 RTF copy of Ref. Card (bin) refcardA4.ps A4 PostScript version of Quick Reference Card (bin) refcardA4.pdf A4 PDF version of Quick Reference Card rasmol.0 ASCII text formatted version of UNIX 'man' page rasmol.1 Nroff macro version of the UNIX `man' page (bin) rasmol.hlp RasMol help file (unix, mac, windows) rasmol.vms RasMol help file (VMS librarian HELP text) raswin.rtf RTF source of RasMol WinHelp document (bin) raswin.hpj Parameter file for RasMol WinHelp document (bin) raswin.hlp RasMol WinHelp file rasmol.html HTML version of User Manual for WWW/HTTP ---------------------------------------------------------------------- Updated 26 January 2008. Herbert J. Bernstein Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA yaya@bernstein-plus-sons.com rasmol-2.7.6.0/doc/README.gz000066400000000000000000000064121336403434200152320ustar00rootroot00000000000000‹ûœGÍZ]SÛÈ}çWLíÃMØ-æ3¹µµb ˜Å„µMØ}ºw,íI$îŒÊ¿§G²%ÙN°IâÚÊIÓsº§?N·Ìؒϱr“@„1¥ 7–=ÍzÜt•ÏvœCgÏinlT¯À#ÂM|®Ù©æÑDº†}&á¾4v6PÊ_ºÙÎ;çaÂõ=ÛÙÞ~½Q·à7Âc:wÀ†÷¬§ÆB³>¿÷E¶òTÁ Y?Ö‰'Z€TIÔ`§>ÿ¬Øð}W‚õ„\»ö/v,n…¯"²Ó#¨û1 ùX4Ø™ÐñHiÏL¤ÆŸ×–—}Ú€´ÁŽ’qbbÖ|óf¿Q¼ãì5°±+‚!ÔÀÝ×5[·Tt¯åx³—îfQkZ´³…Þl,±5½ÜŠ]åØocãÕÖZ?¯6¾@×x¢tqë/S•¡,E~9W«îóeãKÕ65»Â/„P‡‚u8ÐS(¹_}n².¿Ï.“¹KÓ!Í#¬Â½ø`zyùçYT>¥C ðÐúBAåý­ÄÎ’Ê×-„Æ¡`~ƒ«P,µÎÚÝ¢Ê]„¢$ C®UºòRÝÎ÷–©Ê±¦³;M³CYxs{©Ê¥‡~¸ÊHš0ÌΊS>t¶­_Mf*'thb!Ãò)/^¶¡÷¦&"·¨Ê|³Û6ÙyŠUý°áÓãê U¹¹n„;3×^Eà*޽!lxi鯊°ùŒ³s^Ó)ï­áîZžˆ¡žBÜ_7Âô”W¸}Pyy-÷¨b±íÃõ ¤ÆÃUU~ýd•×N87ÊË.“¡«t¤4˜¦acA\—µÀb¤+Xk"ÇCÕ`=é~ÂÕ w'š7ˆ‘¨.”NØ?ý±ÛÜßyÝ´Ì«}Bî4wØH«€ÅÁ®¾Ã.mãÄ}Öw¥]ÛÒœ¨$ôÒ†ŠÖÚ-Øq{ëät{bÚ½ƒÝd™² cA¨•ajÄÚ¡Ðã{gÎP{µ†:uлyJ«Û …ì\Â<—Ê5ÿ$pñÊÊú“ÃÄ>„]÷¯Dú>ÅG­>ôù +­·W²‰*5{ÍýÓîöáëíÃí¢n3ûtPòeœ •€z§úqÛjv…'ÝÜ~†½¼ìœvû›PË]Ædi˜A‹èß[¡h#T9¹ŠïI ®’0nûcÍî) UÌB4kÆÀ‘°Z‹‹I"ÉQ£‘t%6¿•âÎäŒp€23¥Çp©«ƒqjÛ5Ú®3;Z8€UŒŸ®{†¦­ºg« ðN,‚š[pŸ}qoü6ÎøjŽ6v  œ«Ð·pHpDF<4 ®s€›(iþ¾~dã9KjçÊ ¥“c4u¨0:„ÑÅCáÛ²„öe)O^M߯ėÒ çô];¾ ‰B_9Ô {<|‘Y|ÈCIFÅe™çÆw.x¸u%…ÖÉ0àHM÷U­߉F™<×ùžÊÄjåRW–È¡RÁµCÉ®8å&)÷Q|˜û2-ä¿”o¹1ÔE6æ&ñ}Ô¸–Ã.¤ŠcUÔw"üˆ¤/¾Ÿ?£B\©‡ 4©ª´¶VêÛK ÜTßçÀ—•¼Góß#øÞ%þeŸ߬ ?ôQ|`=!ŠÕ3Ùož55ÀbþQœÑÿÄR|ç Áü²öú¶t =˜€ô„/8 ÂâRÕä¡Q˜6¼b}”ãÛgï4ê},4•@Aø>‘P¦ìºôÈî÷üž¿NenE~b¶ ±W˦À•³‘ÙŒÃ*M¬Ga…$Ò”1° ­wœO N$¬ê·YçòÃû‹ËSÖþ{оìw>´Y÷ýqç¤Ó:tÞ_öëå¯ôÇk³›ÎàŒµŽ®iAzù×gRæ‘O§{õ¾78ºd¡&ó⋯Cûòß“A’Ï䊩p¯±xcZwfùn^Ð5âì[ŠÂÍbz̪qõÂfõƒÿ´:'éªÊÚzð¹n!iFž7÷Ò;›úfo˜S¼Jû$ÔÙVùòý ÓjÛ "â÷4© U,©®¦TŒGÍ©6J“Ž5ÝO4£}i¡‡CHFE¦yyzuÁ¨ õ/:­Ígp~ë^‰U¤Ç¯O(ʹ S‚5Rè;J‰¿Œè³÷‹UÛü»àx½öÑq·íŒfqÆ^¦ŒØ¯Iã Mî& ë ( ѱӛr“§·´ t駨®+¢tjë«Èít!›e²X¢SlÔ‰ÔÙ„¦HT3j¹šZb‚O§‹ RasMol V2.7.5 Documentation [IUCr Home Page] [CIF Home Page] [RasMol]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual | Spanish Translation of RasMol Manual | Italian Translation of RasMol Help File |
| Donate to Support RasMol | Release README | Register your RasMol |

Documentation
RasMol 2.7.5

       RasMol       

Molecular Graphics Visualisation Tool
26 January 2008

Based on RasMol 2.6 by Roger Sayle
Biomolecular Structures Group, Glaxo Wellcome Research & Development
Stevenage, Hertfordshire, UK
Version 2.6, August 1995, Version 2.6.4, December 1998
Copyright © Roger Sayle 1992-1999

and Based on Mods by
AuthorVersion, DateCopyright
Arne MuellerRasMol 2.6x1 May 1998© Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb November 1995
RasMol 2.6-ucb November 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe ValadonRasTop 1.3 August 2000© Philippe Valadon 2000
Herbert J. BernsteinRasMol 2.7.0 March 1999
RasMol 2.7.1 June 1999
RasMol 2.7.1.1 January 2001
RasMol 2.7.2 August 2000
RasMol 2.7.2.1 April 2001
RasMol 2.7.2.1.1 January 2004
RasMol 2.7.3 February 2005
RasMol 2.7.3.1 Apr 06
RasMol 2.7.4 Nov 07
RasMol 2.7.4.1 Jan 08
RasMol 2.7.4.2 Mar 08
RasMol 2.7.5 Jun 08
RasMol 2.7.5.1 Jul 08
© Herbert J. Bernstein 1998-2009

RasMol 2.7.5 incorporates changes by T. Ikonen, G. McQuillan, N. Darakev and L. Andrews (via the neartree package). Work on RasMol 2.7.5 supported in part by grant 1R15GM078077-01 from the National Institute of General Medical Sciences (NIGMS), U.S. National Institutes of Health and by grant ER63601-1021466-0009501 from the Office of Biological & Environmental Research (BER), Office of Science, U. S. Department of Energy. RasMol 2.7.4 incorporated changes by G. Todorov, Nan Jia, N. Darakev, P. Kamburov, G. McQuillan, and J. Jemilawon. Work on RasMol 2.7.4 supported in part by grant 1R15GM078077-01 from the NIGMS/NIH and grant ER63601-1021466-0009501 from BER/DOE. RasMol 2.7.3 incorporates changes by Clarice Chigbo, Ricky Chachra, and Mamoru Yamanishi. Work on RasMol 2.7.3 supported in part by grants DBI-0203064, DBI-0315281 and EF-0312612 from the U.S. National Science Foundation and grant DE-FG02-03ER63601 from BER/DOE. The content is solely the responsibility of the authors and does not necessarily represent the official views of the funding organizations.

The code for use of RasMol under GTK in RasMol 2.7.4.2 was written by Teemu Ikonen.

and Incorporating Translations by
AuthorItemLanguage
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 ManualSpanish
José Miguel Fernández Fernández2.7.1 ManualSpanish
Fernando Gabriel Ranea2.7.1 menus and messagesSpanish
Jean-Pierre Demailly2.7.1 menus and messagesFrench
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menus and messages
2.7.1 help file
Italian
G. Pozhvanov2.7.3 menus and messagesRussian
G. Todorov2.7.3 menus and messagesBulgarian
Nan Jia, G. Todorov2.7.3 menus and messagesChinese
Mamoru Yamanishi, Katajima Hajime2.7.3 menus and messagesJapanese

This Release by
Herbert J. Bernstein, Bernstein + Sons, 5 Brewster Lane, Bellport, NY, USA

Copyright © Herbert J. Bernstein 1998-2009

The original RasMol manual was created by Roger Sayle. In July 1996, Dr. Margaret Wong of the Chemistry Department, Swinburne University of Technology, Australia, made extensive revisions to the RasMol 2.5 manual to accurately reflect the operation of RasMol 2.6. Eric Martz of the University of Massachusetts made further revisions. In May 1997, William McClure of Carnegie Mellon University reorganized the HTML version of the manual into multiple sections which could be downloaded quickly and added use of frames. Portions of the 2.7.1 version of the RasMol manual were derived with permission from William McClure's version using Roger Sayle's rasmol.doc for version 2.6.4 as the primary source. Changes were made in August 2000 for RasMol version 2.7.2, January 2001 for RasMol version 2.7.1.1 and April 2001 for RasMol version 2.7.2.1 and February 2005 for RasMol version 2.7.3.

Documentation Last Updated 19 July 2009
Edited by Herbert J. Bernstein and Frances C. Bernstein

Translations

Thanks to the efforts of José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es)) a translation of the Manual for Rasmol version 2.7.1 into Spanish is now available. La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández. La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández.

Thanks to translations by Fernando Gabriel Ranea in late 2000 and early 2001, RasMol is now capable of rendering most menu items and messages in Spanish. Jean-Pierre Demailly provided French translations of menus and messages in January 2001. Giuseppe Martini and Giovanni Paolella with contributions by A. Davassi, M. Masullo and C. Liotto provided Italian translation of menus and messages in March 2001.


THIS IS A PRELIMINARY RELEASE INVOLVING EXTENSIVE MODIFICATIONS
***** USE WITH CAUTION ******


IMPORTANT

This version is based directly on RasMol version 2.7.4.2, on RasMol version 2.7.4.1, on RasMol version 2.7.4, on RasMol version 2.7.3.1, on RasMol vesion 2.7.3, on RasMol version 2.7.2.1.1, on RasMol version 2.7.2, on RasMol version 2.7.1, on RasMol version 2.6_CIF.2, on RasMol version 2.6x1, on RasMol version 2.6.4, and RasMol 2.5-ucb and 2.6-ucb.

Please read the file NOTICE for important notices which apply to this package and for license terms (GPL or RASLIC).


This documentation directory contains the following "gzipped" files:

 README.gzText version of this file
 README.html.gzHTML version of this file for WWW/HTTP
   
 manualUS.rtf.gz8.5x11 RTF copy of User Manual
(bin)manualUS.ps.gz8.5x11 PostScript version of the RasMol User Manual
(bin)manualUS.pdf.gz8.5x11 PDF version of the RasMol User Manual
 manualA4.rtf.gzA4 RTF copy of User Manual
(bin)manualA4.ps.gzA4 PostScript version of the RasMol User Manual
(bin)manualA4.pdf.gz A4 PDF version of the RasMol User Manual
   
 refcardUS.rtf.gz8.5x11 RTF copy of Ref. Card
(bin)refcardUS.ps.gz8.5x11 PostScript version of Quick Reference Card
(bin)refcardUS.pdf.gz8.5x11 PDF version of Quick Reference Card
 refcardA4.rtf.gzA4 RTF copy of Ref. Card
(bin)refcardA4.ps.gzA4 PostScript version of Quick Reference Card
(bin)refcardA4.pdf.gzA4 PDF version of Quick Reference Card
   
 rasmol.0.gzASCII text formatted version of UNIX 'man' page
 rasmol.1.gzNroff macro version of the UNIX `man' page
   
(bin)rasmol.hlpRasMol help file (unix, mac, windows)
   
 rasmol.vms.gzRasMol help file (VMS librarian HELP text)
   
 raswin.rtf.gzRTF source of RasMol WinHelp document
(bin)raswin.hpj.gzParameter file for RasMol WinHelp document
(bin)raswin.hlp.gzRasMol WinHelp file
   
 rasmol.html.gzHTML version of User Manual for WWW/HTTP

Files marked "(bin)" should be transmitted in binary form.

In addition to the files listed above, there is a master rasmol document file, rasmol.doc.gz, a Makefile and a copy of Roger Sayle's document preparation program prepdoc.c which are used in creating new versions of the documentation.

For those who need uncompressed versions and can accept the longer download times, uncompressed versions are available:

 READMEText version of this file
 manualUS.rtf8.5x11 RTF copy of User Manual
(bin)manualUS.ps8.5x11 PostScript version of the RasMol User Manual
(bin)manualUS.pdf8.5x11 PDF version of the RasMol User Manual
 manualA4.rtfA4 RTF copy of User Manual
(bin)manualA4.psA4 PostScript version of the RasMol User Manual
(bin)manualA4.pdf A4 PDF version of the RasMol User Manual
   
 refcardUS.rtf8.5x11 RTF copy of Ref. Card
(bin)refcardUS.ps8.5x11 PostScript version of Quick Reference Card
(bin)refcardUS.pdf8.5x11 PDF version of Quick Reference Card
 refcardA4.rtfA4 RTF copy of Ref. Card
(bin)refcardA4.psA4 PostScript version of Quick Reference Card
(bin)refcardA4.pdfA4 PDF version of Quick Reference Card
   
 rasmol.0ASCII text formatted version of UNIX 'man' page
 rasmol.1Nroff macro version of the UNIX `man' page
   
(bin)rasmol.hlpRasMol help file (unix, mac, windows)
   
 rasmol.vmsRasMol help file (VMS librarian HELP text)
   
 raswin.rtfRTF source of RasMol WinHelp document
(bin)raswin.hpjParameter file for RasMol WinHelp document
(bin)raswin.hlpRasMol WinHelp file
   
 rasmol.htmlHTML version of User Manual for WWW/HTTP


Updated 26 January 2008.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
rasmol-2.7.6.0/doc/README.html.gz000066400000000000000000000107531336403434200162000ustar00rootroot00000000000000‹Þ¡Gí\{SÛH¶ÿûêSôzª˜dcdÉLÀc 8ƒ k›d§înå¶¥¶Ý‰,iô€@í‡ßßénÙ’lóž™­­›šõë¼ú¼¥dï/nà$ס`Ódæ±0yÒa•ÍZ­ÛÕj‡ÃCv2ì²-»^«uÎ*MkÆô«Ó:įD&žhöyÜ <öiË~cïØ v8éLø OdàïÕô&k¯f|<ü•´Ú¿÷?^œîWl»F|™D<œJ'®E<žÞ÷¼‡"²¿†à¶ö8›Fb¼_™&Iøs­vuueËÔ‰ì šÔèa3 ÂÚ•ðœ`&lIËÙ„q/Ù¯üo÷¢±¬±s>ÿ¬°8rV`'HS‚ ÐîÕxóž˜9®MW£nwîʈ[ì¤ß9R{û_¯c€ïu{ÇlÐo¯•Þ(M’ÀW ¬Öé4èkú'Anò4ÂvçlØé7­±U,~ …©SÄh¥Ic …ˆcÿ"òô¡"y?´ƒðZú8a÷]v(ã$’ KiEëöó~Š €~Zq {6¶NO@º~œ@a”Î1D©CÏæäÞæ2w¾=åþDœAWa~<üh6 §`'fÃZ~]?‰WSAô-Fú »…}W´|÷@ú<’RiäFóJ”ÙÊjÞ´‚qö¸Ÿr/£8»kë½[oÌîAÈ}OÙ0â~l„ŒY ×ÔgPd’aôB0ŠkÜ_âDx!;’žÐP2Ò ¨œîd`nàóDØ1‘ØKß ®â/Æ!8ñ}ôfö°ù’à†?ŠÃwë~î"VkZ…Áci´Ù“›QƼ†<&F$='Ò/Únl­EÌzå ïeyøwƒ¼§ÚgðjJgj¤dJï¸MýSmT1L±UÌ &Š_LÅ/¹ò0«-ƒì‚¬ò÷· cÌ·›F–7ýi¶a(GFVÑ:žÏ82Ù¬°Ž õ"àüwXGMyqz˜ûõ“íb\°@8©Ç#vlì}’1Ä cL‡PPÀØÚeH@Ñ5Ûª×ߪ9„í9ÂR,R*¹¬ïÑe9û.][ý`†üQš`È`6'j «41è Ò°ÊŽ=þ=`Ÿ…§ònÖ±à‘3eìP\ /)Ì)@ƒ>2à*ò€(‘Oe„áÅ/jÃ'ÅÄ"©²V:Iá"?ýôºÊr+öN1J¬jÆ)ÓŒädš°»?½c9.h×Ö&~üdd” `ï<' •XeénL²0qwRE´¿­cî^2eÚ¯T<1N*ÍVšLƒhiÚ r¡xK«sŠ L·ÙŠ|Áz©P¶ñâZ¾“-\knÉý‹,¿]-e€2¯WÛ«4IApWq£–WKÊÊöÁf"‚·Ò/ˆà]g=¥ÄJi@o>;k°©/æKùZ[˜d£œ×mH/žÝÂÙVIOŸ\Z,‚ÞÑ&·e›‰Q”­¿^^×ðY}wii‡n“Õß,/h¤ ÎÅø³Õ÷¼J J#7É1åý^ÞòXzé;A·L‰st- dmh¤âg*'£ ÊúÒù†Ù)w¦¯ZªêñY¥ìW>Så‹´ûDß ®pÄÚñÃÄA_ÈA1Lœ!²Ãƒîf}«¾]ß%CƒíÆë­· …¡sDÃ­ÝÆGÁŒ%SÁ.ìÍΔSæžÅŽ>= RßÕ®šN*èì°³yt\ßNw{·Þ(9DyJ‹ª¥Ž/¢É5Ø(ÜÒ:Û n—UÐã³’s¨<âßfÏmö ŸRµÛ{ÎßR‰j¾ wöA̤ǯIn–Á¼Jp†³F¿ñú¸Wó¶þæÍfž¯…d(¡‘IŠà ÖŽxCÎÛ.²-/[Ì^œu{ƒ—à‡]÷3³±ÇÃ5L„žCŽ`ëÉ5£Y®Üo¬Äíå ó"âºã]ãXˆ“J¸´?¥ƒ$]J|Ë@ãÚ¨W(-ºQÔÇörŒèÎovçÊܧŒn"fK“§¸çAsî»1 ND—œ;ë;ŸÜU²!ÍHÜT•ÓúÄBϱžœ TÀIDþü”+n–&–mœÒ“‰•—L¿`NÚcÒ9íVçH–àÒÈ>`Ç|I@ís_ðÅINªïF—NmœP>îožKE7ã°€ë»`EÐΈc™Æ‚¢ É[úÖ$ƒKîû’sRT+Ñ·Èø.ycGöÆãM•µmv*ƒ$ V‰y t“zqJÝ“1uOʇM×eA§Í΃›)( .WbÚ^Ão?ÍE@Æ·<ÌAêM`{9@™cb„ÿïÆçðÊ>¿ —ð¯rÆÙ ý‚þCW2ðæÇê¨5÷Ã)œSÖV"ËG°_«Ö"&¾B5åÇUöšDp=T8À¼‘@sÈÃÂÿŠtxÐÒ™jìD2L˜g\À~å+)•š¬0j݃5ñ=©å¦qê/››S.‘±ûYù>«\ókþ¾ò.·â°ŸÖF…›¡—Æ›1ˆ,ïÚi#ÉŸ/¹¦‰e_EÞýE%«þQ!ëJ‚Ÿ+`Yð*Ãö*öŠUþQi®ßðªB…Tåå;«Vc››tšE<ùAöH\mü°»ón ?ìì¾½8¹8°ºZ¸=ƒYQ6¨(h/ Ó3ÝιâÏ‘à/'s•lfz*—ßE”>ŒÈ; äD"Að¥ø£ÃQ{Ѝ'Hç¹A• ®¤0Žôó——T_$×*c gê£Ò›\Så„säª È Âš—?/e¬BÊ`²Èú­Œz¬pÇI)ËP¡sŒÒ/Ñq3Q¹¡Kc¤hÊ%ÞXý úh0FÆç™ ÕRTÓû¢MZ8¨s,Λ*û -ù ÙJÛCÅIpÚ¼O$ü/ „ä°DÂDnH€-ýîêÒކ*ãôÁå,õ"XÇB¿*`W(·§È=Rnpå{ˆuÙo)òNȃwi¼Ôqí%Úáp# ÆàR>Û*SPR¾)€ —]IÄ~!ãâÕÊ¥¬²~Œç Ó˜Rœ~aÍô*`š ¶u™/œ“h@™1£B!V­›™Wšu9Ò·r¥ AÊ_DYR-”;¹mV~Õ.$·Ey³ ÞiJ™u›·‘œ… ‡\è¨Ã­‚ö‹ÐUF¸ªSÒq¥±Ï•¶Oô!·£Ì´[È»B~²ÃZ:ÆèéJ3ŸîÕNv”¿BÂßæV'Æ`)QŠrŒÉZJ¡^h—À‰Ý€Y¸¯ü–fùß ‰5»¦9øƒl’³ygÉž›Ë‘1 ê4ùÜå¶Õ‰C¾á'ÒséÀ‹ùëGãÍ¿ÎÆ*{ŸN"›^L•&èµÊË—Œ³[^1%Å÷Bd©¦ n®yVºæ†¶V“Ì©7.’Rü+† ‡º1Ú¶N9`7u¹d9±ÈqxœÎíL{\+éb¿š„Gæ¶öÄÊ3A. ‘9çâà¹È“ÂÁÞ˜Eë>)9nä1— Ï渓(ß¼Ä#ñÔ›ó”ïEXSÎpÃAŽÔ4VI4BbÀF”¶€]NH óÇwWºÛú˜œ^—M9¥/VIlu>Ïö\~‰"W¾G!ÆI‹)Û°yÔ¤²Ó£î­jêm yÚëT3²µVXR9*Á \ÈÝÉ·â*gÜ¥~ V?+æÜh„m­ªØ^nÖÎfß§_Ç› HÇ 3DV+)8˜²¡À7ZN> yÞ‡å"ƒíÍôÃ{)'#Û‡XüÈ–ISAZ*@Ø^hžÞ»£ÑÌN}H“¶[*ÀPi½‡W—±ºVQ°çåÊ‚³¬Ò(ÙñjÎtMñÇIÙó‰zIJ^³Ðõžt ÿµØy¿sÚíuÏZý_;­A‡uÏ>}<ýÔ=;f¿;gƒî§ë}<ìuÛ­a÷ãÙ@yô¿Ò†ä¹Ã>w‡'¬Ýº EÆÔÂ_³þøŽ¡bïd«HD·wþ±?l ±i«i4X.¢-Gª?ìÊ´bÑ_Ê;¬ªµzaÛn—+Õ5°Tão¼­u§¹…|ð¥Ý=Zwj÷{cÅ‚eît±¥1M™n°6÷s] Áݸº¡‚B•™B¥ÃÙÇa·½×õžÒ9£ê‡úI~H º:ãa9«° ñ‡ÜùÕR¨é”‡>PƒÁ¦_dAǶkÇç§Mü¯¢|[n¥ßœvÛMý‹Ö_ÚF²ûv ‰„¾ìæI†ƒE§PczAyE®eã·4HÞMn¨ùìêb=þ¹X/î [§Òþa¿¹7<4¯öèigÍ' “›JsþH2¢MC*š É$hUÍ¥Øw%¹ç!›1m]Δ h“?þ\;Ï×àYz:èßΤÁ;JÆŠ ÒDÆð[ûõ÷Fƒõ‡G}¨Êˆ‹™®iå©y1’þËÕH¸ˆCK(κÔ^­?¯[bNO”1=åZ¶vJOd8[;O&à„™sàŸ]„Ã-1¥'Xí¤ø`õ…qxäæô·£Š€Ó…1æ‡sª`†º{”ë~–¾ú¾3K î2 x~ÍãÑà Ï9§öõÉçéÈÓya™–DA¾%·zôUÏ“°â8£ œˆåÂ׊T¬f2Êbg𾮥kô –«óQ%“šÆSÓÞÔEùL&æµîˆ>¹VV¯óù®ON©²`Ó¸Ry-”/¦3|\Š*Í£RFÂÈT½ÒмÍoFªZåœ—„’ Pm,>fîño‚ÎWšÙ“ª¨IÈ Ðã #j“é4õ몔ûèšV ©SiÎlSy€©4Ö¢QÍ|Êõ}q•]Ol?U(´äŽpUÉ4@er5 pˆºÅ¾Ìè-t¼ð§º^vè«Ç¡n²{OÌd­g+¡«ë΃ÈyìõFÍ™ÈM\|^£Ô\A8lÌ­üXo»VÍWÕYñäâäјÏëlè÷-fA¾Ü)?ÏRù<…¢0.TJ-“¬?ˆJw\¬«VTY÷«ªM¡N[‹UØ“K°§P³¸U5xp½fýþºãb÷€ê.Gûs ºPÿ•ÊÁg¨ŸDÝ}~ô€ÂÑzPÁó4*Ýq©Ò|X™ie²çºÙ­<…™E†O,J//cÑùÑ=+Ø?êF3‹. ï_ïÞv›ˆ=›²xQ ?¢:¶îS?ž¸Æ¢œþójéÇ“ÿQ~?ž|”èùrýÏ«ÕÇ‚©çóµýsö' žðì]€'PfÖ<ÿ-ƒ'X—zÅ– RasMol V2.7.2.1 Manual in Spanish [IUCr Home Page] [CIF Home Page] [OpenRasMol]
| OpenRasMol | Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual in English | Italian Translation of RasMol Help File |
Release README |

 

Manual
RasMol 2.7.2.1

RasMol
 
  Version   MAC PPC
binaries
  MSWIN
binaries
RasWin
Help File
  LINUX
binaries
RasMol
Help File
 
2.7.1 8     32 8 raw gz 8 16 32 raw gz
2.7.1.1 8     32 8 raw gz 8 16 32 raw gz
2.7.2 8     32 8 raw gz 8 16 32 raw gz
2.7.2.1 8     32 8 raw gz 8 16 32 raw gz
 
See Source Code and Binaries for more.

Programa de Visualización Molecular
14 de Abril de 2001

Basado en RasMol 2.6 de Roger Sayle
Biomolecular Structures Group
Glaxo Wellcome Research & Development
Stevenage, Hertfordshire, UK
Versión 2.6, Agosto 1995, Versión 2.6.4, Diciembre 1998
Copyright © Roger Sayle 1992-1999

y basado en modificaciones de

Autor Versión, Fecha Copyright
Arne Mueller RasMol 2.6x1 Mayo 1998 © Arne Mueller 1998
Gary Grossman and
Marco Molinaro
RasMol 2.5-ucb Noviembre 1995
RasMol 2.6-ucb Noviembre 1996
© UC Regents/ModularCHEM
Consortium 1995, 1996
Philippe Valadon RasTop 1.3 Agosto 2000 © Philippe Valadon 2000
Herbert J. Bernstein RasMol 2.7.0 Marzo 1999
RasMol 2.7.1 Junio 1999
RasMol 2.7.1.1 Enero 2001
RasMol 2.7.2 Agosto 2000
RasMol 2.7.2.1 Abril 2001
© Herbert J. Bernstein 1998-2001
y con traducciones de
Autor Item Idioma
Isabel Serván Martínez,
José Miguel Fernández Fernández
2.6 Manual español
José Miguel Fernández Fernández 2.7.1 Manual español
Fernando Gabriel Ranea 2.7.1 menús y mensajes español
Jean-Pierre Demailly 2.7.1 menús y mensajes francés
Giuseppe Martini, Giovanni Paolella,
A. Davassi, M. Masullo, C. Liotto
2.7.1 menús y mensajes
2.7.1 archivo de la ayuda
italiano
Angel Herráez 2.7.2.1 manual (revisión parcial) español
Esta edición de
Herbert J. Bernstein, Bernstein + Sons, P.O. Box 177, Bellport, NY, USA
yaya@bernstein-plus-sons.com
Copyright © Herbert J. Bernstein 1998-2001

Las traducciones de la mayoría de los mensajes de RasMol en español fueron contribuidas por Fernando Gabriel Ranea (Laboratorio de Micología Museo de Farmacobotánica, Facultad de Farmacia y Bioquímica, Universidad de Buenos Aires (davinci@dinamica.com.ar)).

El manual original de RasMol fue creado por Roger Sayle. En julio de 1996, la Dra. Margaret Wong del Departamento de Química de la Universidad Tecnológica Swinburne, Australia, hizo una extensa revisión del manual de RasMol 2.5 que reflejaba adecuadamente el funcionamiento de RasMol 2.6. Eric Martz de la Universidad de Massachusetts efectuó posteriores revisiones. En mayo de 1997, William McClure de la Universidad Carnegie Mellon reorganizó la vesión HTML del manual en múltiple secciones que podían ser descargadas rapidamente y añadió el uso de marcos (frames). Partes del manual de la versión 2.7.1 de RasMol se obtuvieron de esta última versión, con la autorización de William McClure version usando el archivo rasmol.doc que Roger Sayle preparó para la versión 2.6.4 como fuente primaria.

La documentación fue actualizada por última vez el 14 de abril de 2001
La versión inglesa de este manual fue editada por Herbert J. Bernstein y Frances C. Bernstein.

La traducción española del manual de la versión de la Dra. Wong revisada por Eric Martz fue realizada por Isabel Serván Martínez y José Miguel Fernández Fernández

La actual traducción del Manual de RasMol 2.7.1 ha sido realizada usando como base la anterior de RasMol 2.6 por  José Miguel Fernández Fernández (Departamento de Bioquímica y Biología Molecular. Universidad de Granada. España (jmfernan@ugr.es))

Para los cambios en el manual de RasMol 2.7.1 a RasMol 2.7.1.1 y a RasMol 2.7.2.1 la traducción de inglés a español fue hecha parcialmente por Herbert J. Bernstein usando el servicio de traducción de Alta Vista Babel Fish en http://babelfish.altavista.digital.com.

La traducción al español del manual de RasMol 2.7.2.1 fue revisada parcialmente por Angel Herráez (Departamento de Bioquímica y Biología Molecular, Universidad de Alcalá, España).


NOTA SOBRE LA TRADUCCIÓN AL ESPAÑOL:

Los comandos, órdenes y palabras clave de RasMol, aunque en algún caso se traduzcan, siempre conservan el texto inglés adjunto. La razón es que lo que se ha traducido, al menos por ahora es el manual, no el programa. RasMol está escrito en inglés y solo en ingles entiende las órdenes. Así por ejemplo los colores se traducen para su comprensión pero cuando se teclee un comando deberá emplearse el término adecuado en inglés.

Pedimos disculapas por algunos problemas que no hemos podido solucionar satisfactoriamente: Hay palabras del lenguaje de la programación que solo se usan en inglés. Hemos tratado de traducirlas siempre que ha sido posible, y en el peor de los casos la hemos traducido manteniendo a su lado el término inglés.

Por todo ello es seguro que habrá errores. Si se nos comunican al correo electrónico citado algo mas arriba, haremos lo posible por solucionarlos.

Todo lo afirmado en este texto en las diversas notas de derechos de autor y de reclamaciones es aplicable a la traducción.


ESTA ES UNA EDICIÓN PRELIMINAR QUE INCLUYE EXTENSAS MODIFICACIONES
***** SE ACONSEJA USARLA CON PRECAUCIÓN ******


IMPORTANTE

Esta versión se basa en la versión 2.6_CIF.2 de RasMol, en RasMol 2.6x1 y en RasMol versión 2.6.4. Por favor lea en el documento NOTICE las importantes novedades que aparecen en este paquete. Si usted no planea cambiar RasMol, no solo está usted autorizado a hacer copias libres y gratuitas y distribuirlas, sino que se le anima fervientemente a ello, pidiendole lo siguiente:

  • 1. Incluya la documentación completa, especialmente el archivo
  • NOTICE, con el que usted puede distribuir o suministrar claras indicaciones de donde los interesados pueden conseguir una de la documentación; así como
  • 2. Por favor de cómo créditos, donde estos deban ser incluidos como citas, la versión correcta y los autores adecuados de RasMol; y también
  • 3. Por favor evite cualquier impresión de que alguno o alguno de los autores originales, o incluso los traductores, provean garantía de ninguna clase.

Si desea emplear componentes importantes de de RasMol en algún otro programa, modificarlo el mismo RasMol, o de cualquier otra forma hacer lo que un legista pudiera llamar "trabajo derivado de", usted está, no solo autorizado, sino que se le anima a hacerlo. A cambio le rogamos que, por favor, haga lo siguiente:

  • 4. Por favor explique claramente en su documentación que diferencias tiene su versión de aquella a que se hace referencia en este texto; y
  • 5. Por favor mantenga el código fuente modificado disponible.

Esta versión de RasMol no es de dominio público, pero se ofrece libremente a la comunidad en la esperanza del avance de la ciencia. Si desea hacer cambios, por favor hágalos en forma responsable, y, por favor, ofrézcanos la oportunidad de incluirlos en futuras versiones del programa RasMol.


Tabla de Contenidos

  1. Notas
  2. Introducción
  3. Operación General
  1. Referencia de órdenes
  2. Backbone

    Background

    Bond

    Cartoon

    Centre

    Clipboard

    Colour

    Connect

    CPK

    Define

    Depth

    Dots

    Echo

    English

    Exit

    French

    HBonds

    Help

    Italian

    Label

    Load

    Molecule

    Monitor

    Pause

    Print

    Quit

    Refresh

    Renumber

    Reset

    Restrict

    Ribbons

    Rotate

    Save

    Script

    Select

    Set

    Show

    Slab

    Source

    Spacefill

    Spanish

    SSBonds

    Star

    Stereo

    Strands

    Structure

    Trace

    Translate

    UnBond

    Wireframe

    Write

    Zap

    Zoom

     

     

  3. Parámetros internos
  4. Ambient

    Axes

    Background

    BackFade

    BondMode

    Bonds

    BoundBox

    Cartoon

    CisAngle

    Display

    FontSize

    FontStroke

    HBonds

    Hetero

    HourGlass

    Hydrogen

    Kinemage

    Menús

    Monitor

    Mouse

    Picking

    Radius

    ShadePower

    Shadow

    SlabMode

    Solvent

    Specular

    SpecPower

    Stereo

    SSBonds

    Strands

    Transparent

    UnitCell

    VectPS

    Write

     

     

     

     

     

  5. Expresiones atómicas
  6. Ajustes predefinidos
  7. Esquemas de color
  8. Formatos de archivos
  9. Soporte de archivo específico de máquina
  10. Bibliografía


RasMol copyright © Roger Sayle 1992-1999
Modificaciones de la versión 2.6x1 copyright © Arne Mueller 1998
Modificaciones de la versión 2.5-ucb y 2.6-ucb copyright © UC Regents/ModularCHEM Consortium 1995, 1996
Modificaciones de la versión RasTop 1.3 copyright © Philippe Valadon 2000
Modificaciones de las versiones 2.7.0, 2.7.1, 2.7.1.1, 2.7.2 y 2.7.2.1 copyright © Herbert J. Bernstein 1998-2001

rasmol@bernstein-plus-sons.com

Todos los derechos reservados. El empleo de la nota de copyright no implica publicación o revelación. La información contenida en este documento es considerada fiable, pero no se asume ninguna responsabilidad debida a su uso o por la invasión de derechos de otras personas como resultado de su uso. La información en este documento está sujeta a cambios sin aviso previo, y no representa la adquisición de un compromiso por parte del suministrador.


Notas

Este programa ha sido creado a partir de diversas fuentes. Gran parte del código procede de RasMol 2.6, tal y como fue creado por Roger Sayle.

Ver: ftp://ftp.dcs.ed.ac.uk/pub/rasmol

El código para la torsión angular, el nuevo código POVRAY3 y otros nuevos capacidades se derivan de las revisiones RasMol2.6x1 efectuadas por Arne Mueller.

See: ftp://nexus.roko.goe.net/pub/rasmol

El código para la impresión de los gráficos de Ramachandran se deriva de fisipl que fue creado por Frances C. Bernstein. Vease la cinta del programa de Protein Data Bank.

Las modificaciones CIF hacen uso de un librería basada en parte en CBFlib de Paul J. Ellis y Herbert J. Bernstein.

Ver: http://www.bernstein-plus-sons.com/software/CBF

Partes de CBFlib están fuertemente basadas en el paquete CIFPARSE de NDB en la Rutgers university.

Ver: http://ndbserver.rutgers.edu/NDB/mmcif/software

Por favor teclee los comandos de RasMol 'help copying', 'help general', 'help IUCR', 'help CBFlib', y 'help CIFPARSE' para obtener novedades de aplicables. Por favor teclee 'help copyright' para noticias sobre copyright. Si emplea RasMol V2.6 o una versión anterior, teclee la orden de RasMol 'help oldnotice'.


Copiar RasMol

Esta versión se basa en gran parte en la versión 2.7.2 de RasMol, en la versión 2.7.1.1 de RasMol y en la versión 1.3 de RasTop e indirectamente en la versión 2.5-ucb de RasMol, en la versión 2.6-ucb de RasMol, en la versión 2.6_CIF.2 de RasMol, en RasMol la versión 2.6x1 de RasMol y en la versión 2.6.4 de RasMol. Si usted no planea cambiar RasMol, no solo está usted autorizado a hacer copias libres y gratuitas y distribuirlas, sino que se le anima fervientemente a ello, pidiéndole lo siguiente:

1. incluya con lo que distribuya la documentación completa, especialmente el archivo NOTICE, o bien proporcione una indicación clara de dónde los interesados pueden conseguir una copia de la documentación;

2. indique los créditos donde deban ser incluidos, citando adecuadamente la versión y los autores originales;

3. evite cualquier impresión de que alguno o alguno de los autores originales, o incluso los traductores, proporcionen algún tipo de garantía.

Si desea emplear componentes importantes de RasMol en algún otro programa, modificar el propio RasMol, o de cualquier otra forma hacer lo que un abogado pudiera llamar "trabajo derivado de", no solo está usted autorizado, sino que se le anima a hacerlo. Además de lo inficado antes, le rogamos que haga lo siguiente:

4. explique claramente en su documentación qué diferencias tiene su versión con respecto a de aquélla a la que se hace referencia en este texto, y

5. mantenga disponible el código fuente modificado.

Esta versión de RasMol no es de dominio público, pero se ofrece libremente a la comunidad en la esperanza del avance de la ciencia. Si desea hacer cambios, por favor hágalos en forma responsable, y, por favor, ofrézcanos la oportunidad de incluirlos en futuras versiones del programa RasMol.


Nota General

Esta nota tse aplica a esta obra como un todo y a las obras que se incluyan en él:

* Las actividades creativas dependen del vivo intercambio de ideas. Existen leyes y usos que establecen derechos y responsabilidades a los autores y a quienes usan lo que los autores crean. Esta nota no intenta prevenir del uso de este software ni de los documentos comprendidos en el paquete, sino que trata de asegurar que no haya malos entendidos sobre los términos y condiciones de uso.

*Por favor lea la siguiente nota cuidadosamente. Si no entiende algún fragmento, por favor busque la asesoría profesional legal adecuada antes de emplear este programa y los textos incluidos en el paquete. Además de cualquier otro paso que usted deba dar, o al que pueda ser obligado para respetar los derechos de propiedad intelectual de las distintas partes implicadas, si usted hace uso del software y los documentos de este paquete, le rogamos de los debidos créditos citando este paquete, sus autores y la URL o cualquier otra fuente de la que usted lo hubiera obtenido, o referencias primarias equivalentes en la literatura citada, con los mismos autores.

* Parte de este software y los documentos asociados son propiedad intelectual de varias partes, y su ubicación en el paquete no implica que esos derechos hayan sido olvidados o disminuidos.

* Con respecto al software o a los documentos sobre los que exista un copyright, TODOS LOS DERECHOS ESTÁN RESERVADOS A LOS PROPIETARIOS DE TAL COPYRIGHT.

* Aun cuando los autores de lo diversos documentos y software de los que aquí se escribe han hecho un verdadero y fecundo esfuerzo para asegurar que todos los documentos son correctos y que el software responde de acuerdo con la documentación, y aunque apreciaríamos enormemente saber de cualquier problema que usted pueda encontrar, el programa y los documentos y los archivos que puedan ser creados con el programa se suministran **como están** sin ningún tipo de garantía en cuanto a corrección, posibilidad de difusión o ajuste a algún uso particular o general.

* LA RESPONSABILIDAD SOBRE CUALQUIER CONSECUENCIA ADVERSA DEL USO DE ESTE PROGRAMA Y/O LOS DOCUMENTOS ASOCIADOS O POR LOS ARCHIVOS CREADOS POR EL USO DE LOS CITADOS PROGRAMA Y DOCUMENTOS RECAE EXCLUSIVAMENTE SOBRE LOS USUARIOS DEL CITADO MATERIAL Y NO SOBRE EL AUTOR O AUTORES DE LOS CITADOS PROGRAMAS Y DOCUMENTOS.

Sujeto a su aceptación de las condiciones establecidas anteriormente, y a su respeto de los términos y condiciones descritas en esta y las demás notas, si usted no va a hacer ninguna modificación o a crear "trabajo derivado", usted tiene el permiso necesario para copiar libremente y distribuir este paquete, de acuerdo a lo siguiente:

1. Incluya la documentación completa, especialmente el archivo NOTICE, con el que usted puede distribuir o suministrar claras indicaciones de donde los interesados pueden conseguir una de la documentación; así como

2. Por favor de cómo créditos, donde estos deban ser incluidos como cita, la versión y correcta y los autores adecuados; y también

3. Por favor evite cualquier impresión de que alguno o alguno de los autores originales, o incluso los traductores, provean garantía de ninguna clase.

Si desea emplear componentes importantes de RasMol en algún otro programa, modificarlo el mismo RasMol, o de cualquier otra forma hacer lo que un legista pudiera llamar "trabajo derivado de", usted está, no solo autorizado, sino que se le anima a hacerlo. A cambio le rogamos que, por favor, haga lo siguiente:

4. Por favor explique claramente en su documentación que diferencias tiene su versión de aquella a que se hace referencia en este texto; y

5. Por favor mantenga el código fuente modificado disponible.


  

Nota de RasMol V2.6

La siguiente nota es aplicable a RasMol V 2.6 y a las versiones anteriores.

La información contenida en este documento está sujeta a cambios sin noticia previa y no representa ninguna obligación por parte del suministrador. Este paquete se vende/distribuye bajo condición de que no será, mediante negocio o de otra forma, ser prestada, revendida, alquilada o cualquier forma de circularla sin el permiso previo de quien lo suministra, en cualquier forma de empaquetamiento o cobertura distinta de aquella en la que fue producida. Ninguna parte de este manual o del software acompañante puede ser reproducido, almacenado en sistemas de distribución sobre disco óptico o magnético, cinta o cualquier otro medio, o transmitido en cualquier forma o por cualquier medio, electrónico, mecánico, por fotocopia, grabación o para cualquier otro propósito que no sea el uso personal del propietario.

Este producto no puede ser usado, en ninguna forma, en la planificación, construcción, mantenimiento, operación o uso de cualquier instalación nuclear, ni en el vuelo, navegación o comunicación de nave aérea o equipo de apoyo en tierra alguno. El autor no será responsable, ni siquiera parcialmente, ante cualesquiera reclamaciones por daños y perjuicios derivados del uso de este manual, incluyendo muerte, insolvencia o declaración de guerra como consecuencia de su uso.


La política de IUCR

La política de IUCr para la protección y la promoción del archivo del STAR y estándares del CIF para que intercambian y que archivan electrónicos los datos.

El archivo de información cristalográfico (CIF)[1] es un estándar para el intercambio de información promulgado por la unión internacional de la cristalografía (IUCr). El CIF (Hall, Allen Y Brown, 1991) es el método recomendado para someter las publicaciones a la sección C del Crystallographica del Acta y a los informes de las determinaciones de la estructura cristalina a otras secciones del Crystallographica del Acta y de muchos otros diarios. El sintaxis de un CIF es un subconjunto del formato más general del STAR File[2]. Los acercamientos del archivo del CIF y del STAR se utilizan cada vez más en las ciencias estructurales para el intercambio de datos y archivar, y están teniendo una influencia significativa en estas actividades en otros campos.

Declaración del intento

El interés de la IUCr en el archivo del STAR es mientras que los datos generales intercambian el estándar para la ciencia, y su interés en el CIF, un derivado conformant del archivo del STAR, es para mientras que un intercambio de datos sucinto y un estándar archival la cristalografía y ciencia estructural.

Protección de los estándares

Para proteger el archivo del STAR y el CIF como estándares para los datos electrónicos que intercambian y que archivan, la IUCr, a nombre de la comunidad científica,

Las estas derechas de característica intelectual se relacionan solamente con los formatos del intercambio, no a los datos contenidos en esto, ni al software lógica usado en la generación, el acceso o la manipulación de los datos.

Promoción de los estándares

El requisito único que la IUCr, en su papel protector, impone ante el software lógica que pretende procesar datos del archivo o del CIF del STAR es que las condiciones siguientes estén resueltas antes de venta o de la distribución.

La IUCr, a través de su comité sobre estándares del CIF, asistirá a cualquier revelador para verificar que el software lógica resuelve estas condiciones de la conformidad.

Glosario de términos

[1] CIF:
es un archivo de datos conformant al sintaxis del archivo definido en http://www.iucr.org/iucr-top/cif/spec/index.html

[2] STAR File:
es un archivo de datos conformant al sintaxis del archivo definido en http://www.iucr.org/iucr-top/cif/spec/star/index.html

[3] DDL:
es un lenguaje usado en un diccionario de los datos para definir items de datos en términos de "atributos". Los diccionarios aprobados actualmente por el IUCr, y las versiones del DDL construían estos diccionarios, se enumeran en http://www.iucr.org/iucr-top/cif/spec/ddl/index.html

Last modified: 30 September 2000

IUCR Policy Copyright (C) 2000 International Union of Crystallography


CBFLIB

LA siguiente Nota de Reclamaciones es aplicable a CBFlib V0.1, de la que el código es parcialmente derivado.

* Los materiales despachados aquí fueron desarrollados bajo el patrocinio del Gobierno Norteamericano. Ni los Estados Unidos, ni el U.S. D.O.E., ni la Universidad Leland Stanford Junior, ni sus empleados, otorgan ninguna garantía, implícita o explícita, o asumen ninguna responsabilidad legal o de cualquier otro tipo por lo ajustado, completo o útil de cualquier información, aparato, producto o proceso, ni representa que su uso no infrinja derechos privadamente protegidos. La mención de cualquier producto, su productor, o suministrador no será, ni se podrá entender como, implicación de aprobación, desaprobación, o ajuste a ningún uso concreto. Los Estados Unidos y la Universidad siempre retendrán el derecho a usar y difundir los temas producidos para cualquier propósito.

Nota 91 02 01


CIFPARSE

Partes de este software están profundamente basadas en el paquete CIFPARSE DE NDB de la Rutgers University. Vease

http://ndbserver.rutgers.edu/NDB/mmcif/software

CIFPARSE es parte de la aplicación NDBQUERY, un programa componente del Proyecto Nucleic Acid Database Project [ H. M. Berman, W. K. Olson, D. L. Beveridge, J. K. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, and B. Schneider. (1992). The Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids. Biophys J., 63, 751-759.], cuya cooperación es reconocida con agradecimiento, especialmente en la forma de diseñar conceptos creada por J. Westbrook.

Por favor esté advertido de la siguiente comunicación de CIFPARSE API:

Este software se suministra SIN GARANTIA DE APLICABILIDAD O ADECUACIÓN A UN PROPÓSITO PARTICULAR Y SIN NINGÚN OTRO TIPO DE GARANTÍA, EXPRESADA O IMPLICITA. RUTGERS NO AFIRMA NI GARANTIZA QUE EL SOFTWARE NO NOT INFRINGE PATENTES, COPYRIGHT U OTRO DERECHO DE PROPRIETARIO.


Introducción

RasMol2 es un programa de gráficos moleculares que permite la visualización de proteínas, ácidos nucleicos y moléculas pequeñas. Este programa está ideado para hacer posible la visualización, la enseñanza y la producción de imágenes con calidad de publicación. RasMol es compatible con los siguientes sistemas operativos y arquitecturas: Microsoft Windows, Apple Macintosh, sistemas UNIX Y VMS. Las versiones UNIX y VMS requieren un visualizador de color X Windows de 8, 24 (X11R4 o posterior). La versión X Windows de RasMol proporciona soporte opcional para una caja de mandos en hardware y comunicación mediante memoria compartida y acelerada. (vía XInput y las extensiones de MIT- SHM) si es que están disponibles en el X Server en uso.

El programa lee archivos de coordenadas moleculares y muestra interactívamente la molécula en la pantalla en una serie de esquemas de colores y de representaciones moleculares. Los archivos de entrada incluyen, específicamente, los formatos Brookhaven Protein Databank (PDB), Tripos Associates' Alchemy y Sybyl Mol2, Molecular Design Limited's (MDL) Mol, Minnesota Supercomputer Centre's (MSC) XYZ (XMol), CHARMm, formato CIF y archivos mmCIF. Si la información sobre conectividad no está contenida en el archivo, RasMol la calculará automáticamente. Actualmente las representaciones disponibles incluyen estructuras de alambre con profundidad (wireframe), bastones, esferas de espacio relleno (CPK), bolas y bastones, cintas biomoleculares (bien lisas sólidas y sombreadas, bien alambres paralelos) etiquetas de átomos y superficies de puntos. Los átomos pueden ser también etiquetados con cualquier texto. Confórmeros alternativos y modelos NMR múltiples pueden ser coloreados específicamente y etiquetados sus átomos. Diferentes partes de la molécula pueden representarse y colorearse independientemente del resto de la molécula o visualizados simultáneamente en diferentes formas. La molécula exhibida puede ser girada, desplazada, ampliada (zoom) y/o cortada en rebanadas interactívamente usando, bien el ratón, bien las barras de desplazamiento de windows, o bien la línea de comandos de la caja de órdenes adjunta. RasMol puede leer una sucesión de comandos previamente preparada en un archivo de script (guión) (o vía comunicación interactiva) para permitir cargar una imagen dado o un punto de vista concreto, de forma rápida. RasMol también puede crear un archivo script conteniendo los comandos requeridos para regenerar una imagen en uso. Finalmente, la imagen generada podría exportarse en una variedad de formatos incluyendo GIF, PPM, BMP, PICT, archivos de salida Sun o como un script MolScript o Kinemage..

.La herramienta de ayuda RasMol (help) puede activarse tecleando "help <tema>" o "help <tema> <subtema>" en la línea de comandos. Una relación completa de órdenes de RasMol puede obtenerse con "help commands". Una única interrogación (?) puede usarse como abreviatura de "help". Por favor teclee "help notices" para conseguir las importantes notas.


Operación General

Ejecutando RasMol bajo UNIX o VMS

Para arrancar RasMol desde el inductor de UNIX o el de VMS, teclee el comando 'rasmol'. A continuación del comando puede añadir un nombre de archivo. Por defecto, inmediatamente del arranque el programa visualiza el siguiente mensaje, para identificar el número de versión y la profundidad de visualización del programa que se va a correr: Habrá algunas variaciones en este mensaje en función de su elección de plataforma:

     RasMol Molecular Renderer
     Roger Sayle, August 1995
     Copyright (C) Roger Sayle 1992-1999
     Version 2.7.2.1 April 2001
     Copyright (C) Herbert J. Bernstein 1998-2001
     *** See "help notice" for further notices ***
     [32-bit version]

Inmediatamente debajo de este mensaje aparece el inductor de la línea de comandos de 'RasMol'. Si el programa se ejecuta en un sistema X windows, el programa determina el tipo de visualización que se emplea. Si la pantalla tiene un tampón de marco de color de 8 bit o de 24 bit, RasMol crea otra ventana, que se usa para visualizar opciones de menú y las imágenes que RasMol devuelve. Si hay solo una ventana disponible, RasMol solo podrá ser empleado desde la línea de comandos. Los comandos pueden ser escritos para manipular el modelo, y para dar salida a la imagen generada hacía un archivo de salida.

Si el programa corre bajo entorno X Windows con una ventana de color disponible, RasMol crea una ventana adicional para exhibir la molécula dada interactívamente, conforme es manipulada. Si RasMol no corre bajo entorno X Windows, el programa responderá con el mensaje "No se detectó un display utilizable". RasMol puede ser manejado de forma que no presente una ventana gráfica, usando la opción de línea de órdenes "nodisplay". Esto es particularmente útil para usar RasMol como proceso en "en el fondo" (batch).

Es posible especificar el nombre de un archivo de coordenadas o bien de un script, o ambos, en la línea de órdenes UNIX/VMS. El formato para hacerlo es añadir la opción "- script "nombre de archivo" a la línea de comandos. Un archivo de coordenadas puede cargarse colocando su nombre en la línea de órdenes, precedido de la opción del formato de archivo. Si no se especifica el tipo de archivo, por defecto se asumirá que es PDB. Las opciones válidas son: '-pdb', '-mdl', '-mol2', '-xyz', '- alchemy' o '-charmm', que se corresponden a Brookhaven, MDL Mole, Sybyl Mol2, xyz de MSC, Alchemy y CHARMm respectivamente. Si simultáneamente se especifican tanto un archivo, como un script en la línea de comandos, la molécula se carga primero y después los comandos del script se aplican a él. Si el archivo no se encuentra, el programa muestra el mensaje de error "Error: File not found!" y el usuario recibe el inductor de RasMol.

Para cerrar RasMol, el usuario puede escribir el comando "quit" en el inductor de "RasMol", y el programa volverá al inductor de usuario de UNIX. Alternativamente, si un inductor distinto del principal de RasMol se visualiza, el usuario puede pulsar control-C (^C) para dejar el programa. El mensaje '***Quit***' aparece en la consola, antes del usual inductor de unix sea mostrado de nuevo. Otra forma de terminar el programa es seleccionando la opción Quit del menú, al fondo del menú principal.

Ejecutando RasMol bajo Microsoft Windows

Para arrancar RasMol en Microsoft Windows, haga doble clic en el icono RasMol del gestor de programas. Cuando RasMol arranca por primera vez el programa muestra una ventana principal única con un fondo negro y además provee de una ventana para la línea de comandos, minimizada, como un icono (win 3.x) o en la barra de funciones (95 y NT). La línea de comandos puede ser maximizada.

Se puede especificar el nombre de un archivo de coordenadas atómicas o el nombre de un script o ambos en la ventana de línea de comandos. El formato será para un archivo script añadir la opción '- script <nombre-del-archivo>'a la línea de comando. Un archivo de coordenadas moleculares se especifica escribiendo su nombre en la línea de comandos, opcionalmente precedido por la opción de tipo de formato. Si no se especifica el tipo de archivo, por defecto se asumirá que es PDB. Las opciones válidas son: '-pdb', '-mdl', '-mol2', '-xyz', '- alchemy' o '-charmm', -'mopac' y 'CIF' que se corresponden con los formatos Protein Data Bank, Mol de Molecular Design Limited, Sybyl Mol2 de Tripos, XMOL xyz de MSC, Alchemy de Tripos, CHARMm, MOPAC de J. P. Stewart y CIF o mmCIF de la Unión Internacional de Cristalográfía, respectivamente. Si simultáneamente se especifican tanto un archivo, como un script en la línea de comandos, la molécula se carga primero y después los comandos del script se aplican a él. Si el archivo no se encuentra, el programa muestra el mensaje de error "Error: File not found!" y ante el usuario recibe el inductor de RasMol.

Ejecutando RasMol en el Macintosh/PPC de Apple

Para usar RasMol en un Macintosh, haga doble clic en el icono de RasMol empleando "Finder". Al empezar RasMol el programa muestra dos ventanas, la de encima (con el fondo negro) es la ventana gráfica o "canvas" y la de abajo (de fondo blanco) es la ventana de la línea de comandos de RasMol. RasMol en un Macintosh puede arrancar, también clicando por duplicado en un archivo creado por la aplicación con la firma 'RSML'. Esto arrancará la aplicación y dará paso al archivo seleccionado para ser cargado. No hay forma de especificar el formato del archivo en la línea de órdenes en un Macintosh por lo que RasMol tiene que determinar el tipo de formato del archivo inspeccionando el nombre. Los archivos del tipo 'RSML' se asume que son script de RasMol, los del tipo 'mMOL' son asumidos como archivos MDL Mol y todos los demás (principalmente 'TEXT') se asume que están en formato PDB. A diferencia de las demás versiones de RasMol es imposible de especificar simultáneamente un script y un archivo de coordenadas.

Arrastrando y soltando (dragging and dropping) los archivos script sobre alias, o accesos directos de RasMol pueden fracasar debido a errores respecto al directorio correcto. Hacer doble clic sobre un " script puede tener las mismas consecuencias si existen diferentes copias del programa.

Note que debido a que en un Macintosh solo una ocurrencia de cada aplicación puede correrse cada vez, si hiciera doble clic sobre otra archivo clasificado como 'RSML', la copia activa de RasMol expulsará (zap) la molécula en uso y la substituirá por la recién clicada.

La ventana de RasMol

En cualquier plataforma RasMol muestra dos ventanas, la principal de gráficos o canvas de fondo negro y una segunda ventana para la línea de comandos o ventana terminal. Encima de la ventana gráfica (en un MacIntosh en la parte superior de la pantalla) está la barra de menús de RasMol. El contenido de esta barra cambia de plataforma a plataforma para soportar las líneas generales de la interfase gráfica de usuario, sin embargo todas las plataformas soportan los menús desplegables 'File', 'Display', 'Colours', 'Export' y 'Options'. La ventana gráfica tiene dos barras de desplazamiento (scroll) a la derecha y abajo que pueden ser usadas para mover, interactívamente, la molécula.

Mientras el puntero del ratón está localizado en el área de gráficos de la ventana principal, este será representado como una cruz, para poder centrar los objetos susceptibles de ser picados; en cualquier otro caso aparecerá como una punta de flecha. Cualquier carácter que sea escrito en el teclado mientras la ventana gráfica esté 'enfocada' (lo que quiere decir que está activa) se redirecciona a la ventana de la línea de órdenes. Esto le proporciona la facilidad de no tener que pasar de una a otra ventana para dar órdenes a RasMol.

La ventana principal puede redimensionarse en cualquier momento de la sesión. Lo cual tiene por efecto reescalar la imagen visualizada, si la hubiera. RasMol impone como limites al tamaño de la ventana el permitir visualizar las barras de desplazamiento y el menú superior, y que todo junto ocupe una única pantalla. En máquinas con insuficiente memoria de video los intentos de agrandar la ventana pueden fracasar, en cuyo caso RasMol produce el mensaje de error 'Renderer Error: Unable to allocate frame buffer!' o similar (según el sistema operativo en que corra).


En los sistemas de visualización de 8 bits, cuando el número de colores requerido por el programa exceda los colores libres en la pantalla, el programa usa su propio mapa de colores. El efecto es que temporalmente todo lo que aparezca en la pantalla que no sea la ventana gráfica de RasMol aparece en falsos colores cuando el puntero del ratón esté sobre dicha pantalla. Si el puntero del ratón se desplaza fuera de la pantalla de visualización de RasMol, los colores originales de la otra ventana vuelven, y la imagen sobre el fondo es a su vez mostrada en falso color. En cuanto el número de colores requerido vuelve a los límites de la capacidad de la pantalla vuelve la normalidad.

Controles del ratón

Aquí se presenta un resumen de los controles clica-y-arrastra de ratón de RasMol. El comando set mouse por defecto está ajustado a set mouse rasmol, que proporciona los controles resumidos a continuación. Sin embargo, también existen los modos set mouse insight y set mouse quanta (que no se muestran aquí).

Acción

Windows

Macintosh

Rotar X,Y

Izquierda

No modificado

Trasladar X,Y

Derecha

Comando*

Rotar Z

Shift-derecha

Shift-Commando*

Zoom

Shift-izquierda

Shift

Plano seccionado (slab)

Ctrl-izquierda

Ctrl

*En algunos Macs, la opción (Alt) tecla tiene el mismo efecto que el comando "key" de RasMol..


Barras de desplazamiento (Scroll)

La barra de desplazamiento (scroll bar) que atraviesa la parte inferior del marco se usa para rotar la molécula sobre el eje y, i.e. gira el punto mas próximo de la molécula a derecha o izquierda, mientras que la de la derecha del marco lo hace sobre el eje x, i.e. el punto mas próximo sube o baja. Cada una de estas barras tiene un indicador que señala la posición relativa de la molécula. El punto inicial de este indicador es el centro de cada barra. Esta barra de desplazamiento puede ser operado en otras dos formas. La primera pulsando cualquier botón del ratón en cualquier punto de la barra de desplazamiento, indicando una rotación relativa respecto a la posición actual. El segundo es picando una de las flechas en los extremos de las barras rotando la moléculas en valores fijos. Rotar la molécula por el segundo método puede causar que los indicadores de las barras de desplazamiento salten de un extremo a otro de la barra. Eso indica una revolución completa (desplazamiento de toda la longitud de la barra). El ángulo girado usando las flechas depende del tamaño de la ventana.

Picando

Para identificar un átomo o enlace concreto que esté visualizándose, RasMol permite al usuario picar sobre cualquier objeto que está en pantalla.. El ratón es utilizable para este fin siempre que esté mostrando como puntero la cruz, y que este puntero se encuentre sobre el objeto que se desea seleccionar. En ese momento pulsar cualquier botón del ratón tiene como resultado seleccionarlo. En el caso de que el ratón no este, exactamente sobre un objeto RasMol se encarga de adjudicar la selección al átomo más próximo.

El programa dará como salida en la ventana terminal (la de la línea de comando), el tipo atómico, número de serie, nombre y número del residuo. Si el átomo forma parte de una cadena con nombre, este también se visualiza.. A continuación se dan dos ejemplos de la salida generada seleccionando un átomo:

     Atom:  CA 349       Group:   SER 70
     Atom:  O  526       Hetero:  HOH 205    Chain:  P

La primera línea describe el carbono alfa de la serina 70 de una proteína El número de serie de PDB para este átomo es el 349. La siguiente línea describe el átomo de oxígeno de una molécula de agua unida a la cadena P de la molécula principal. La palabra 'Hetero' distingue las moléculas heterogéneas (p. e. cofactores) de los residuos de la molécula principal, anotada como 'Group'. [Estos dos átomos son descritos por las dos expresiones 'SER70.CA' y 'HOH205:P.O', respectivamente, cuando se usan los comados de RasMol select y restrict.]

Clicar el ratón sobre un átomo puede ser una forma de identificarlo (orden identify), pero también para hallar las distancias (distances) entre dos átomos (o para activar un monitor distante (distance monitor)), o el angulo de enlace (the bond angle) definido por 3 átomos, el angulo de torsión (torsion angle) definido por 4 átomos, activar o desactivar las etiquetas (labels on o off), o para especicar el centro de rotación (center of rotation) . Véase la orden set picking para detalles.

Caja de control Si RasMol detecta una caja de control unida al puesto de trabajo del usuario, automáticamente se podrá manipular la molécula interactívamente con los mandos. Una vez que RasMol arranca, marca los visualizadores LED sobre cada mando, 'ROTATE X', 'ROTATE Y', 'ROTATE Z' y 'ZOOM' en la fila superior de izquierda a derecha, y 'TRANS X', 'TRANS Y', 'TRANS Z' y 'SLAB' de izquierda a derecha en la fila de abajo. Rotando cada uno de los botones automáticamente se transformará y revisualizará, interactívamente, la molécula. Los controles solo serán activos mientras el puntero del ratón esté sobre la ventana gráfica. Si varias aplicaciones simultáneamente usan la caja de controles, deben recordarse las etiquetas o marcas asignadas a cada programa, ya que cada aplicación puede sobreescribir en los LEDS.

La rotación sobre los ejes X e Y actualizará automáticamente los indicadores en las barras de desplazamiento apropiadas. Todos los mandos de rotación giran la molécula 180 grados por cada vuelta completa del mando. El resto de los botones adecuan sus valores a los rangos permitidos; girar esos diales mas allá de sus límites no provoca efecto alguno. El centro de rotación de la molécula puede cambiarse con el comando centre desde la línea de comandos, o con la orden set picking centre seguidos por un clic de ratón.

El mando 'ZOOM' permite ampliar interactívamente la molécula entre el 10% y el 200% del tamaño fijado por defecto como el original. Girando el dial en el sentido de las agujas del reloj aumenta el tamaño de la molécula y en el contrario la disminuye. Una revolución del mando se corresponde con el 100% de cambio de tamaño.

El mando 'SLAB', que solo es efectivo cuando la opción slab está activada, permite al usuario desplazar el plano frontal desde el punto más próximo al mas lejano. Una rotación completa del botón slab se corresponde con un movimiento equivalente a la mitad de la distancia entre él más próximo y él más lejano de la molécula. El giro en el sentido de las agujas del reloj acerca el plano al usuario (incrementando el número de objetos visibles), y el contrario lo aleja (eliminando objetos de la visualización).

El modo de rebanado (slab) tecleando la orden 'slab on' en la línea de comandos o activando la opción slab del menú de opciones.

Desplazar a lo largo de los ejes X e Y permite mover el centro de la molécula en la zona gráfica de la pantalla. Rotación y ampliación también se ejecutan respecto al centro de rotación y al de la molécula, respectivamente, que a menúdo pueden no coincidir con el centro de la zona gráfica. El mando TRANS Z no tiene efecto por el momento.

Interface de línea de comandos

RasMol permite ejecutar comandos de forma interactiva tecleándolos en la ventana de terminal (command line). Los caracteres tecleados son procesados en la línea de comandos. Cada orden debe darse como una línea separada terminada pulsando retorno de carro. Las palabras clave (órdenes o comandos) son caso insensibles y por tanto no diferencian mayúsculas de minúsculas. Todos los espacios en blanco (así como tabuladores y alimentación de hojas), excepto aquellos que separan palabras clave de argumentos, son ignorados. Una restricción interna limita el tamaño de la línea a 256 caracteres. Los delimitadores de cadenas son las comillas dobles o sencillas. La colocación del carácter "número" # o sostenido (a veces en español se le llama barrilete) sin comillas termina la línea, lo que permite su uso para líneas de comentarios.

Si se detecta un error sintáctico a la entrada de un comando interactivo, RasMol indica la localización del error en la orden colocando el carácter '^' debajo de la palabra o letra incorrecta o incoherente, y escribiendo un mensaje de error en la línea siguiente. Si el comando no es reconocido por RasMol, el programa genera el texto 'Unrecognised command!' y restaura el inductor (prompt principal). Si la línea incluye información no requerida al final del comando y los argumentos, RasMol ejecutará el comando, pero mostrará el texto de advertencia 'Warning: Ignoring rest of command!'. Algunas órdenes pueden pedir al usuario mas información. Cuando ocurre así aparece un inductor diferente que se discutirá en la sección referencia de órdenes.

Cuando RasMol da como salida de pantalla un mensaje de error de diagnóstico o de aviso debido a la selección inadecuada de una orden alojada en los menús desplegables, la línea de órdenes actual se limpia. El inductor se revisualiza a continuación del mensaje interno.

Edición de la línea de órdenes

RasMol permite una edición básica de la línea de comandos. Tanto la tecla espacio atrás (backspace), como suprimir (delete), como ^H (Control-H) borra el carácter previo, mientras que ^D puede usarse para eliminar el carácter que hay bajo el cursor. Otros varios caracteres pueden emplearse para mover el cursor a lo largo de la línea. Los caracteres ^B, ^F, ^A y ^E mueven el cursor atrás un único espacio, adelante un solo espacio, al principio de la línea, o al final de ella, respectivamente. Si el cursor no está al final de la línea, los caracteres tecleados se insertan en la línea sin eliminar a los existentes. Tras la edición un retorno de carro entrará la información, sin importar donde esté el cursor. Ya que RasMol es incapaz de mover el cursor arriba, a la anterior línea, se debe cuidar la edición de comandos que ocupen varias. En el caso de otro proceso interrumpa o interfiera con la edición, el carácter ^L puede usarse para revisualizar la línea en pantalla.

RasMol mantiene una historia de las órdenes usadas recientemente, de tal forma que no se necesita reescribir repetidamente. Control P ^P en la línea de comandos recupera el anterior comando y control N ^N el siguiente. Estas órdenes pueden ser editadas como se describe mas adelante. Moviéndose atrás y adelante en la historia de las órdenes se deshacen las modificaciones creadas en la orden editada. El número de comandos retenidos depende de su longitud. RasMol puede retener mas órdenes cortas y menos si son largas.

Los usuarios de Microsoft Windows o de X windows y aquellos con un terminal 'vt100' compatible (como p.e. un 'xterm') pueden usar los caracteres de control del teclado para el puntero (las flechas) para hacer mas rápida la manipulación de la historia de órdenes. Las flechas derecha e izquierda tienen el mismo efecto que control F ^F y control B ^B, y mueven adelante y atrás un carácter cada vez.. Las flechas arriba y abajo simulan ^P y ^N, evocando las órdenes anterior y posterior respectivamente.

Los Usuarios de la versión para Macintosh pueden usar las cuatro flechas del cursor para desplazarse arriba y abajo por las sucesivamente ejecutadas líneas de órdenes; y atrás y adelante en una línea concreta. Pulsar 'return' o 'enter' en cualquier momento lleva a la ejecución del contenido de la línea actual, e.g. seleccionada o editada.

Dimensiones en RasMol

Todas las dimensiones en RasMol, como radios y distancias, pueden especificarse tanto en unidades RasMol como en Angstroms. Las unidades RasMol fueron creadas para poder especificar valores de tamaños razonables para operaciones ejecutadas en RasMol. Una unidad RasMol se corresponde con 1/250 de Angstrom,asi que sus valores aparecen principalmente como cientos. Por esta razón, si a RasMol se le da una distancia dada en cifras que no contengan decimales se asume que son unidades RasMol. Por ejemplo, el comando 'spacefill 300' especifica una esfera con un radio de 300 unidades RasMol, o sea 1.2 Angstroms.

Sin embargo, las dimensiones en RasMol se pueden especificar, también, en Angstroms colocando un punto decimal en el número. Por ejemplo, 'spacefill 1.2' especifica una esfera con el radio en Angstroms. Esto es particularmente útil para la distancia de corte en expresiones con parámetro 'within' (en).

Archivos de inicialización de arranque

Cada vez que se arranca RasMol, busca un archivo de comandos de inicialización para ejecutarlo antes de presentar el prompt (inductor)al usuario. Este archivo se llama .rasmolrc en sistemas UNIX, y RASMOL.INI en sistemas VMS y Microsoft Windows. El formato y la ejecución de este archivo es idéntico tal de un archivo script de RasMol.

RasMol busca, en primer lugar, el archivo de inicialización en el directorio actual, y si no lo encuentra, en el hogar ("home") del usuario. En todos los sistemas la variable de entorno HOME se puede emplear para nombrar el directorio hogar apropiado. Si no existe un archivo personal de inicialización se leerá el archivo rasmolrc (o RASMOLRC) en el directorio del sistema RasMol al que apunte la variable de entorno RASMOLPATH. Este directorio debería contener también el archivo de ayuda on-line rasmol.hlp. En sistemas UNIX, RASMOLPATH se ajusta, típicamente para ser '/usr/local/lib/rasmol'.

A diferencia de la orden script, .rasmolrc, no generará un mensaje de error si no encuentra el archivo. El archivo del sistema rasmolrc se emplea comúnmente por los gestores de sistemas para visualizar información sobre la instalación local y para que quien necesita ayuda reciba una orden eco de RasMol detallando un número de teléfono, o dirección de correo electrónico para contactar.

Comunicación entre procesos

RasMol soporta Comunicación entre procesos (Inter Process Communication (IPC)) en una u otra forma, en cualquier plataforma. En Microsoft Windows, IPC se implementa usando Dynamic Data Exchange (DDE), en un MacIntosh IPC se implementa usando Apple Events y en un sistema X Windows IPC se implementa usando el protocolo de comunicación de John Ousterhaut Tcl/Tk.

Cuando RasMol arranca en un sistema X window se registra ante el servidor X window como un interprete Tcl. Desde una aplicación Tcl tal como 'wish', se puede usar órdenes Tcl 'winfo interps' para determinar el interpretre registrado actualmente en la pantalla. En primera instancia RasMol se registra como 'rasmol', en segunda instancia como 'rasmol2', en tercera como 'rasmol #3' y así sucesivamente. El interprete Tcl puede fácilmente enviar una orden a rasmol empleando el comando send interconstruido. RasMol interpreta el parámetro de cadena para la orden send no como una función Tcl para ejecutar, sino como una orden de RasMol. Así, teclear 'send {rasmol} {background red}' en el interprete deseado causará que la ventana de visualización de RasMol cambie de color. Usando lo mismo codificado como protocolo Microsoft's DDE Execute, pueden enviarse órdenes múltiplesen un único 'send', colocando los comandos consecutivamente entre corchetes. RasMol ejecutará todos los comandos que haya en un 'send' antes de refrescar una pantalla.

En Microsoft Windows, RasMol soporta un protocolo DDE completo. Las funciones más simples son accesibles enviando una orden de ejecución DDE a la aplicación 'RasWin' y alguna especificación. Esto arrancará una conversación DDE con la mas recientemente arrancada instancia de RasMol. Aunque cualquier tema puede ser especificado, se recomienda emplear 'System' y/o 'RemoteControl'. De nuevo los contenidos del paquete ejecutable es una cadena para su ejecución por RasMol. Si el primer carácter distinto de espacio en blanco es una apertura de corchetes, la cadena se interpreta como una secuencia de órdenes encadenadas entre corchetes; pero la cadena puede constar de un único comando. Los comandos entre corchetes opcionalmente pueden separarse por espacios y/o dos puntos. RasMol puede también actuar como un 'servidor de datos' soportando uniones (links) calientes, fríos y templados. Los items DDE actualmente soportados incluyen 'Name', 'Image', 'Pick', 'Count' que significan nombre de molécula, imagen actualmente visualizada (en formato Microsoft DIB), la expresión átomo del último átomo picado (o una cadena vacía) y el número de átomos seleccionados, respectivamente. Usar un enlace caliente o templado (hot o warm link) en el item 'Pick', p.e., permite que una aplicación como Microsoft Word, Excel o Visual Basic responda cada vez que el usuario pica un átomo en RasMol.

RasMol en un Apple Macintosh soporta AppleEvents. Actualmente solo soporta los cuatro sucesos del núcleo, abrir aplicación, abrir documento, imprimir documento y salir de todo, ya que abrir documento determina sus acciones por la firma de tipo de documento se puede usar para implementar un IPC genérico. Debido a que RasMol para Macintosh trata todos los archivos de tipo 'RSML' como script (guiones), solo se necesita que la aplicación que envía coloque todos los comandos para ser ejecutados en un archivo temporal, ajustar el tipo del archivo a 'RSML' y entonces enviar a RasMol un "abrir documento AppleEvent" con el nombre del archivo como parámetro.


Referencia de órdenes

RasMol permite ejecutar comandos interactivos tecleados tras el inductor "RasMol" en la ventana de la línea de comandos. Las órdenes se dan siempre en líneas separadas. Se pueden utilizar tanto letras mayúsculas como minúsculas para los comandos, ya que es insensible a esta característica. Los espacios en blanco son ignorados excepto en aquellos casos en los que sirvan para separar las órdenes de sus argumentos.

A continuación presentamos una lista de los comandos y claves reconocidos actualmente por RasMol.

Backbone

Background

Bond

Cartoon

Centre

Clipboard

Colour

Connect

CPK

Define

Depth

Dots

Echo

English

Exit

French

HBonds

Help

Italian

Label

Load

Molecule

Monitor

Pause

Print

Quit

Refresh

Renumber

Reset

Restrict

Ribbons

Rotate

Save

Script

Select

Set

Show

Slab

Source

Spacefill

Spanish

SSBonds

Star

Stereo

Strands

Structure

Trace

Translate

UnBond

Wireframe

Write

Zap

Zoom

 

Backbone

Sintaxis:  backbone {<booleano>}
           backbone <valor>
           backbone dashes

La orden "backbone" de RasMol hace posible la representación del esqueleto del polipéptido como una serie de enlaces que conectan los carbonos alfas adyacentes de cada aminoácido en una cadena. La visualización de estos enlaces a lo largo del eje de la molécula se activa o desactiva con el parámetro de la orden, al igual que con la orden wireframe. Con la orden "backbone off" se desactivan los "enlaces" seleccionados y con "backbone on" o un número se activan. El número puede ser utilizado para especificar en unidades angstroms o unidades de rasmol el radio del cilindro de la representación. Un valor de parámetro de 500 (2.0 angstroms) o mayor puede resultar en un error que aparecerá como "Valor del parámetro demasiado grande" (Parameter value too large). Los elementos de la representación se pueden colorear utilizando el comando de RasMol colour backbone.

Esta orden se puede utilizar como uno de los conjunto predefinido ("help sets") y como un parámetro para las órdenes "set hbond" y "set ssbond". El comando de RasMol trace es sinónimo de "backbone", en contraste con backbone que conecta los carbonos alfa mediante líneas rectas.

Este "esqueleto" puede visualizarse "borrado" usando la orden 'backbone dash'.


Background

Sintaxis:  background <color>

La orden de RasMol background selecciona el color del "lienzo" de fondo. El color pude ser determinado a través del nombre del color o por medio de componentes triples de Rojo, Verde y Azul (RVA) separados por comas y delimitados por corchetes. Al teclear la orden help colours se obtendrá una lista de los nombres de colores predefinidos y reconocidos por RasMol. Si se utiliza X Windows, RasMol es capaz de reconocer aquellos colores que se encuentran en la base de datos de nombres de colores del servidor X.

La orden background es sinónima de set background.


Cartoon

Sintaxis:  cartoon <número>

La orden de RasMol cartoon extiende las representaciones de cintas para permitir mostrar la representación de Richardson (MolScript). Actualmente se implementan como cintas delgadas. La forma mas simple de obtener este tipo de representación es su uso desde el menú "display". Si empleamos la orden "cartoon" o "cartoons" en la línea de órdenes de RasMol se verán así representados los residuos seleccionados actualmente como una cinta estrecha, cuya anchura de especifica con los argumentos de la orden. Si usamos la orden cartoons sin parámetro alguno el ancho de las cintas tomará del tipo de estructura secundaria de la proteína, tal y como se describe en el comando ribbons. Por defecto, el extremo C-terminal de las hojas beta representará como la cabeza de la flecha..

Todo esto puede mejorarse o desactivarse usando la orden set cartoons <boolean> . La profundidad de la cinta se puede fijar usando el comando. Este comando, sin parámetro devuelve ambas opciones a sus valores por defecto.


Centre

Sintaxis:  centre {<expresión>} {translate|center}
           center {<expresión>} {translate|center}

La orden center determina el punto alrededor del que la orden rotate y las barras de desplazamiento hacen girar la molécula en cuestión. Sin un parámetro, la orden "centre" reubica el centro de rotación en el centro de gravedad de la molécula. Si se especifica una expresión de átomo, RasMol hace girar la molécula alrededor del centro de gravedad del grupo de átomos especificados por la expresión. Por lo tanto, si la expresión especifica un único átomo, dicho átomo permanecerá "inmóvil" durante las rotaciones.

Teclee 'help expression' para obtener mas información sobre cualquier orden.

Alternativamente la acción de centrar puede darse mediante una coma separada por los 3 valores [CenX, CenY, CenZ] en unidades RasMol (1/250 of an Ångstrom) a partir del centro de gravedad de la molécula El triplete debe ser encerrado entre corchetes.

Las formas opcionales 'centre ... translate' y 'centre ... center' puede ser utilizado especificar el uso del centro desplazado de la rotación (no no necesariamente en el centro de la lona) o un centrode la rotación que se pone en el centro de la lona. Comenzando con RasMol 2.7.2, el valor por defecto es centrar el nuevo eje en la lona.


Clipboard

Sintaxis:  clipboard

La orden de RasMol clipboard coloca la imagen representada en un determinado momento en "clipboard" de gráficos local.

Nota: esta orden aún no se puede utilizar con los sistemas UNIX o VMS; está ideada para hacer más fácil la transferencia de imágenes entre aplicaciones bajo Microsoft Windows o Apple Macintosh

Si se está operando con el programa RasMol sobre los sistemas UNIX y VMS, esta función se puede realizar generando una "imagen rendida" (raster image) en un formato que el programa receptor puede leer usando la orden de RasMol write.


Colour

Sintaxis:  colour {<objecto>} <color>
           color {<objecto>} <color>

Esta orden sirve para colorear los átomos (u otros elementos) de la región seleccionada. El color puede ser determinado a través del nombre del color o de componentes triples de Rojo, Verde y Azul (RVA) separados por comas y delimitados por corchetes. Un triplete típico es [255,255,255] que representa el color blanco. Al teclear el comando help colours se obtendrá una lista de los nombres de colores predefinidos reconocidos por RasMol.

Los objetos permitidos son atoms, bonds, backbone, ribbons, labels, dots, hbonds, y ssbonds. Si no se especifica ningún objeto, la clave que, por omisión, se adopta es atom. Cierto tipo de objetos definen algunos esquemas de colores.

El esquema de color "none" (ninguno) puede ser aplicado a todos los objetos excepto átomos (atoms) y puntos (dots), dejando claro que los objetos seleccionados no tienen color propio sino que usan el color de sus átomos asociados (es decir, los átomos que ellos conectan). Los elementos del átomo se pueden colorear también por cpk, amino, chain, group, shapely, structure, temperature, charge, y user. Con la ayuda de type, se pueden colorear también los enlaces de hidrógeno y con electrostatic potential las superficies de punto.


Connect

Sintaxis:  connect {<booleano>}

La orden de RasMol connect obliga a RasMol a (re) calcular la conectividad de la molécula con la que estamos trabajando. Si el archivo original de entrada de datos contenía información sobre la conectividad, se descarta. La orden connect false utiliza un algoritmo heurístico muy rápido adecuado para determinar el enlace en grandes biomoléculas tales como proteínas o ácidos nucleicos. La orden connect true usa un algoritmo más lento pero más exacto basado en radios covalentes que es más apropiado para moléculas que contienen elementos inorgánicos o "anillos tensionados". Si no se introduce ningún parámetro, RasMol determina qué algoritmo utilizar tomando como base el número de átomos en el archivo. Una cantidad mayor que 255 átomos hace que RasMol utilice la ejecución más rápida. Este es el método aplicado para determinar el enlace, si es necesario, cuando una molécula es leída en primer lugar utilizando la orden "load".


Define

Sintaxis:  define <identificador> <expresión>

La orden define permite al usuario asociar un grupo arbitrario de átomos con un identificador único. Esto hace posible la definición de grupos definidos por el usuario. A estos grupos se les declara estáticamente, es decir, una vez definidos, el contenido de los grupos no cambian, incluso si la expresión que los define depende de las transformaciones llevadas a cabo en ese preciso momento y de la representación de la molécula.


Depth

Sintaxis:  depth {<booleano>}
           depth <valor>

La orden de RasMol depth activa, desactiva, o sitúa el plano del detrás-truncamiento que corta el eje Z de la molécula. El programa sólo dibuja aquellas porciones de la molécula que se encuentran más cercano al espectador que el plano del detrás-truncamiento. El número entero valora el rango a partir de la cero en el muy posterior de la molécula a 100 que está totalmente delante de la molécula. Valores intermedios determinan el porcentaje de la molécula que va a ser dibujada.

Este comando obra recíprocamente con 'slab <valor>' ordene, que acorta al frente de un plano dado del z-truncamiento.


Dots

Sintaxis:  dots {<booleano>}
           dots <valor>

La orden dots se usa con el fin de generar una superficie de puntos Van der Waal alrededor de los átomos seleccionados en un determinado momento. Las superficies de puntos visualizan puntos a una distancia regular en una esfera de radio Van der Waas alrededor de cada átomo seleccionado. Aquellos puntos que estarían ocultos dentro del radio de Van der Waal de cualquier átomo (seleccionados o no) no se visualizan. La orden dots on borra cualquier superficie de puntos existentes y genera una superficie de puntos alrededor del conjunto de átomos actualmente seleccionados con una densidad de error de puntos de 100. El comando dots off borra cualquier superficie de puntos existente. Podemos especificar la densidad de puntos proporcionando un parámetro numérico entre 1 y 1000. Este valor corresponde aproximadamente al número de puntos que aparece en la superficie de un átomo de tamaño medio.

Por defecto, el color de cada punto en la superficie de puntos es el mismo que el del átomo que se encuentre más próximo a él en el momento de generar la superficie. Con la orden colour dots podemos cambiar el color de la superficie de puntos completa.


Echo

Sintaxis:  echo {<cadena>}

La orden de RasMol echo se utiliza para visualizar un mensaje en la pantalla del terminal de RasMol. El parámetro de cadena puede ser opcionalmente delimitado en caracteres separados por comillas. Si no especificamos ningún parámetro, la orden echo visualiza una línea en blanco. Este comando es especialmente útil a la hora de visualizar un texto del archivo de RasMol script


English

Sintaxis:  English

La orden de RasMol 'English' fija los menús y los mensajes a las versiones inglesas. Las órdenes 'French', 'Italian' y 'Spanish' se pueden utilizar para elegir los menús y los mensajes en francés, italiano e español.


French

Sintaxis:  French

La orden de RasMol 'French' fija los menús y los mensajes a las versiones francesas. Las órdenes 'English', 'Italian' y 'Spanish' se pueden utilizar para elegir los menús y los mensajes en inglés, italiano e español.


HBonds

Sintaxis:  hbonds {<booleano>}
           hbonds <valor>

La orden de RasMol 'hbond' se utiliza para representar los enlaces de hidrógeno del eje de la molécula de proteína. Esta información sirve para evaluar la estructura secundaria de la proteína. Los enlaces de hidrógenos se representan como líneas punteadas o cilindros entre los residuos donante y aceptante. La primera vez que usamos la orden hbond, el programa se encarga primeramente de buscar la estructura de la molécula con el fin de encontrar residuos enlazados de hidrógenos y después de informar al usuario del número de enlaces. La orden hbonds on visualiza los enlaces seleccionados como líneas punteada y el comando hbonds off lo desactiva. Podemos cambiar el color de los elementos del enlace hidrógeno (hbond) con el comando colour hbond. En un principio, cada enlace hidrógeno es del color de los átomos conectados con él.

Por defecto, las líneas punteadas aparecen entre el oxígeno aceptante y el nitrógeno donante. En su lugar, con la orden set hbonds se pueden utilizar las posiciones del carbono alfa de los residuos apropiados. Esto es especialmente útil cuando examinamos proteínas en representación de "eje" (backbone).


Help

Sintaxis:  help {<tema> {<subtema}}
           ? {<tema> {<subtema>}}

La orden de RasMol help provee ayuda en línea (on-line) sobre un tema concreto.


Italian

Sintaxis:  Italian

La orden de RasMol 'Italian' fija los menús y los mensajes a las versiones italianas. Las órdenes 'English', 'French' y 'Spanish' se pueden utilizar para elegir los menús y los mensajes en inglés, francés e español.


Label

Sintaxis:  label {<cadena>}
           label <booleano>

La orden de RasMol "label" permite asociar una cadena de texto formateado aleatoriamente con cada átomo seleccionado en un preciso momento. Esta cadena puede contener, ya insertados, especificadores de expansión (expansion specifiers) que visualizan las propiedades del átomo al que se está etiquetando. Un especificador de expansión consiste en un carácter "%" seguido de un único carácter alfabético que especifica la propiedad que va a ser visualizada (similar a la sintaxis printf de C). Se puede visualizar un carácter "%" real usando el especificador de expansión "%%".

Con el comando label off se desactiva el etiquetado de los átomos seleccionados actualmente Por defecto, si no se designa ninguna cadena como parámetro, RasMol utiliza etiquetas adecuadas para la molécula con la que trabajamos. RasMol usa la etiqueta '%n%r:%c.%a' si la molécula contiene mas de una cadena, '%e%i' si la molécula tiene un único residuo (una molécula pequeña) y '%n%r.%a'en el resto de los casos.

La orden colour label hace posible el cambio de color (colour label) de cada etiqueta. Por defecto, cada etiqueta obtiene el mismo color que el del átomo al que está adjunta. Podemos cambiar el tamaño del texto visualizado con la orden set fontsize. El ancho del trazo se puede modificar usando la orden 'set fontstroke'.

Estos son los especificadores:

    %a      Nombre del átomo.
    %b %t   factor B/temperatura.
    %c %s   Identificador de cadena.
    %e      Símbolo del elemento atómico.
    %i      Número de seriado del átomo.
    %n      Nombre del residuo en forma de código de tres letras.
    %r      Número de residuo.
    %M      Número del modelo NMR (con direccionado "/")
    %A      Alternate Conformation Identificador de conformación alternativa (con direccionado ";")


Load

Sintaxis:  load {<formato>} <nombre de archivo>

Carga un archivo de coordenadas moleculares en RasMol2. Los formatos válidos son 'pdb' (Protein Data Bank format), 'mdl' (formato MOL de Molecular Design Limited), 'alchemy' (formato de archivo Alchemy de Tripos), 'mol2' (formato Tripos' Sybyl Mol2), 'charmm' (CHARMm file format), 'xyz' (MSC's XMol XYZ file format), 'mopac' (J. P. Stewart's MOPAC file format) o 'cif' (formatos de archivoIUCr CIF o mmCIF). Si no se especifica formato de archivo, por defecto se asumen 'PDB', 'CIF', o 'mmCIF'. Hasta 5 moléculas se pueden cargar al mismo tiempo. Para eliminar una molécula antes de cargar otro uso el comando RasMol 'zap'. Para seleccionar una molécula para la manipulación utilice el comando RasMol 'molecule <número>'.

La orden load selecciona todos los átomos de la molécula, centrándola en la pantalla y produciendo un modelo coloreado (colores CPK) en el modelo de alambre (wireframe). Si la molécula no contiene enlaces (i.e. contiene solo carbonos alfa), se dibuja como un esquema (backbone) que une los carbonos alfa. Si el archivo especifica menos enlaces que átomos, RasMol determina la conectividad usando la orden connect.

El comando load inline también permite almacenar coordenadas atómicas en scripts para permitir una integración mejor en los visualizadores WWW. Un comando load ejecutado dentro de un archivo script puede especificar la palabra inline en lugar de un nombre de archivo. Esta opción especifica que las coordenadas de la molécula que se debe cargar se almacenan en el mismo archivo como las órdenes que se están ejecutando.

Habitualmente esto se usa con el formato de la orden load pdb inline, seguida de un cierto número de órdenes y finaliza con exit. La orden exit termina la ejecución del actual script y devuelve el control a la línea de comandos (o el archivo script desde el que se le que llamó). Esto significa que ninguna línea que siga a exit será interpretada por RasMol. Esta particularidad puede usarse para almacenar coordenadas atómicas en archivos PDB, CIF o mmCIF. Un posible uso es incluir en un script de RasMol un apropiado archivo PDB al vuelo.


Molecule

Sintaxis:  molecule <número>

La orden molecule <número> de RasMol seleccionó una de hasta 5 moléculas previamente cargadas para la manipulación activa. Mientras que todos los molcules se visualizan y se pueden rotar colectivamente (véase el comando 'rotate all), solamente una molécula al mismo tiempo mide el tiempo es activo para la manipulación por los comandos que controlan los detalles de la representación.


Monitor

Sintaxis:  monitor <número>  <número>
           monitor {<booleano>}

La orden monitor de RasMol permite activar la visualización de monitor de distancia. Un monitor de distancia es una línea discontinua entre un par cualquiera de átomos, opcionalmente etiquetado con la distancia que separa a ambos. El comando de RasMol 'monitor <número> <número>' añade tal monitor de distancia entre los dos átomos indicados por los números dados como parámetros.

Los monitores de distancia se desconecta con el comando monitors off. Por defecto, los monitores visualizan la distancia entre sus dos puntos extremos como una etiqueta en el centro del monitor. Estas etiquetas de distancia pueden ser desconectadas mediante la orden set monitors off, y reactivados con set monitors on. Como muchas de las demás manifestaciones el color de un monitor se toma del color de sus extremos a menos que se especifique con la orden colour monitors.

Los monitores de distancia pueden ser añadidos a una molécula interactívamente, con el ratón, usando el comando set picking monitor. Picar sobre un átomo produce su identificación en la línea de comandos. Además cada átomo picado produce un incremento de un módulo contador tal como el modo monitor, y cada segundo átomo visualiza la distancia entre este y el picado previamente. La tecla de desplazamiento puede usarse para formar monitores de distancia entre el átomo fijado y distintas posiciones consecutivas. Un monitor de distancia puede también eliminarse seleccionando el par apropiado de átomos (los unidos en el monitor de distancia) una segunda vez.


Pause

Sintaxis:  pause
           wait

La orden pause de RasMol se usa en archivos script para detener momentáneamente la ejecución de dichos archivos para su manipulación local con el ratón, hasta que al pulsar cualquier tecla se reanuda la ejecución. Wait es sinónimo de pause. Este comando puede ser ejecutado en los archivos script para suspender la ejecución secuencial de órdenes permitiendo al usuario examinar la imagen actual. Cuando RasMol ejecuta una orden "pause" en un archivo script, suspende la ejecución del resto del archivo, refresca la imagen en la pantalla y permite la manipulación de la imagen usando el ratón y las barras de desplazamiento, o redimensionando la ventana gráfica. Una vez que se presiona una tecla, el control vuelve al archivo a la línea consecutiva a la orden "pause". Mientras el archivo de órdenes se está ejecutando la molécula puede rotarse, transladarse, escalarse, rebanarse (slab) y picarse como habitualmente, pero todos los comandos del menú están desactivados. El comando "pause" se podrá, probablemente, emplear mas efectivamente con órdenes "echo" en demostraciones para enseñanza, en las que se presenta una descripción de la imagen que se está visualizando al usuario/alumno. Lo razonable sería que la línea anterior a pause fuera: "echo Presione una tecla para continuar".

La ejecución de un script puede cancelarse presionando Control-D o Control-Z (en VAX/VMS, Control-C) mientras está en una pausa. La orden 'set picking none' desactiva la respuesta al picado, lo que evita que se visualicen mensajes espúreos mientras el guión (script) esta en suspenso por una pausa.


Print

Sintaxis:  print

La orden de RasMol print envía la imagen actualmente visualizada a la impresora local, si no se especifica otra, utilizando el controlador original de la impresora del sistema operativo. Nota: este comando todavía no se puede utilizar con los sistemas UNIX o VMS. Esta ideado para la utilización y aprovechamiento de los controladores de impresora de Microsoft Windows y Apple Macintosh. Así, por ejemplo, hace posible imprimir una imagen directamente en una impresora de matriz de puntos.

Si utilizamos RasMol con lo sistemas UNIX y VMS esta función se puede llevar a cabo creando un archivo PostScript con los comandos write ps o write vectps e imprimiéndolo posteriormente; o bien mediante la creación de un archivo de imágenes exportables y utilizando alguna herramienta para mandarlo a la impresora local.


Quit

Sintaxis:  quit
           exit

Sale del programa RasMol. Las órdenes de RasMol 'exit' y 'quit' son sinónimos, excepto en los guiones (script) que se encuentren anidados. En ese caso, 'exit' termina solo el nivel que en ese momento se está ejecutando, mientras que 'quit' termina todos los niveles del scripts.


Refresh

Sintaxis:  refresh

La orden de RasMol refresh se usa en archivos script para redibujar la imagen actual.

Este comando es muy en scripts para asegurarse la aplicación de una lista completa de cambios de parámetros.


Renumber

Sintaxis:  renumber {{-} <valor>}

El comando de RasMol renumber numera secuencialmente los residuos en una cadena macromolecular. El parámetro opcional especifica el valor del primer residuo de la secuencia; por defecto, este valor es uno. En el caso de la proteína, a cada aminoácido se numera consecutivamente desde el término N hasta el C. En los ácidos nucleicos, cada base es numerada desde el término 5' hasta el 3'. En la base de datos actual, todas las cadenas se numeran y se ignoran los huecos en la secuencia original. El valor de comienzo de la numeración puede ser negativo.


Reset

Sintaxis:  reset

La orden de RasMol reset restaura la transformación de la imagen original y el centro de la rotación. La escala se sitúa en su valor por defecto, zoom 100,; el centro de rotación se sitúa en el centro geométrico de la molécula actualmente cargada; con centre all, este centro se traslada al centro de la pantalla y el punto panorámico a la orientación establecida inicialmente.

Es importante no confundir éste con la orden de RasMol zap, que borra la molécula almacenada actualmente, volviendo al estadio inicial del programa.


Restrict

Sintaxis:  restrict {<expresión>}

La orden de RasMol restrict, por una parte, define la parte de la molécula seleccionada actualmente y, por otra, inhabilita (la mayoría o) aquellas partes de la molécula no seleccionadas. Las acciones posteriores llevadas a cabo por otras órdenes que modifican el color de la molécula o la representación afectan únicamente a la región de la molécula determinada en dicho momento. El parámetro de una orden restrict es una expresión RasMol de átomo evaluada para cada átomo de la molécula actual. Esta orden es muy similar a select con la diferencia de que "restrict" desactiva las representaciones de wireframe, spacefill y backbone en la parte no seleccionada de la molécula.

Para obtener más información sobre las expresiones de átomos RasMol, teclee "help expression".


Ribbons

Sintaxis:  ribbons {<booleano>}
           ribbons <valor>

La orden de RasMol "ribbons" visualiza la proteína o ácido nucleico actualmente cargados como una superficie de "cintas" densa y lisa que pasa a lo largo del eje de la proteína. La cinta aparece entre los aminoácidos cuyos carbonos alfas están seleccionados. Podemos cambiar el color de la cinta con la orden de RasMol colour ribbon. Si el color es none (ninguno, el preestablecido), toma el color del carbono alfa que se encuentre a su misma altura.

El parámetro opcional en las unidades normales de RasMol determina el ancho de la cinta en cada posición. Por defecto, la anchura de la cinta se adopta de la estructura secundaria de la proteína o, para los ácidos nucleicos, de un valor constante de 720 (2,88 angstróms). La anchura por defecto de las hélices alfas de las proteínas y de las hojas plegadas beta es de 380 (1,52 angstróms) y de 100 (0,4 angstróms) para los giros y las hélices al azar. La asignación de la estructura secundaria es extraída del archivo PDB o se calcula utilizando el algoritmo DSSP como hace la orden structure. Este comando es parecido a strands que representa la cinta biomolecular como cintas curvadas transparentes.


Rotate

Sintaxis:  rotate <eje> {-} <valor>

Esta orden hace girar a la molécula alrededor del eje especificado. Los valores permitidos para el eje son "x", "y" y "z". El parámetro entero establece en grados el ángulo que la estructura rotará. En el caso de los ejes X e Y, los valores positivos desplazan el punto más cercano hacia arriba y a la derecha: mientras que los valores negativos lo desplazan hacia abajo y a la izquierda. En cuanto al eje Z, una rotación positiva actúa en la dirección de las agujas del reloj y una negativa en sentido opuesto


Save

Sintaxis:  save {pdb} <nombre de archivo>
           save alchemy <nombre de archivo>
           save mdl <nombre de archivo>
           save xyz <nombre de archivo>

Guarda el grupo de átomos seleccionados actualmente en un archivo Protein Data Bank (PDB), MDL, Alchemy (tm) o XYZ. La diferencia existente entre esta orden y write se ha eliminado. La única diferencia estriba en que sin un especificador de formato el comando "save" crea un archivo "PDB", mientras que write genera una imagen "GIF".


Script

Sintaxis:  script <nombre de archivo>

El comando de RasMol script lee un conjunto de órdenes RasMol secuencialmente a partir de un archivo de texto y los ejecuta. Ello permite ejecutar secuencialmente las órdenes que usamos, y efectuarlas con un único comando. Un archivo script puede contener un segundo comando llegando a una "profundidad" máxima de 10, lo que permite secuencias complicadas de acciones a ejecutar. RasMol ignora todos los caracteres tras el primer '#' en cada línea, lo que permite comentar los scripts. Los archivos script a menudo se comentan usando el comando de RasMol echo.

La forma más común de crear un archivo script de RasMol es por medio de las órdenes write script o write rasmol con el fin de producir la secuencia de órdenes que se necesitan para volver a generar la imagen actual, la representación y los colores de la molécula visualizada en ese momento. Las órdenes de RasMol source y script son sinónimos.

Se pueden crear archivos script de RasMol manualmente con un editor de texto.


Select

Sintaxis:  select {<expresión>}

Define la parte de la molécula ya seleccionada. En lo sucesivo, todos las órdenes que manipulan una molécula o modifican su color o representación, afectan únicamente a la parte ya seleccionada. El parámetro de una orden select es una expresión RasMol interpretada para cada átomo de la molécula con la que trabajamos. La parte de la molécula actualmente seleccionada son esos átomos que hacen que la expresión sea interpretada como verdadera. Para definir la molécula entera se utiliza el comando de RasMol select all. Los parámetros hetero e hydrogen determina el comportamiento del comando select cuando no aparece definido por ningún otro parámetro.

Al teclear "help expression" se obtiene más información sobre las expresiones de átomos RasMol.


Set

Sintaxis:  set <parámetro> {<opción>}

El comando de RasMol set permite al usuario cambiar algunos parámetros internos del programa tales como los que controlan las opciones de representación. Cada parámetro posee una serie propia de opciones de parámetros permisibles. Normalmente, la omisión de la opción parámetro reajusta dicho parámetro a su valor por defecto. A continuación aparece una lista de nombres válidos de parámetros

Ambient

Axes

Background

BackFade

BondMode

Bonds

BoundBox

Cartoon

CisAngle

Display

FontSize

FontStroke

HBonds

Hetero

HourGlass

Hydrogen

Kinemage

Menús

Monitor

Mouse

Picking

Radius

ShadePower

Shadow

SlabMode

Solvent

Specular

SpecPower

Stereo

SSBonds

Strands

Transparent

UnitCell

VectPS

Write

 

Show

Sintaxis: show information
          show centre
          show phipsi
          show RamPrint
          show rotation
          show selected {gruup | chain | atom}
          show sequence
          show symmetry
          show translation
          show zoom

La orden de RasMol show muestra detalles del estado de la molécula con la que trabajamos. El comando show information proporciona el nombre de la molécula, la clasificación, el código PDB y el número de átomos, cadenas y grupos que contiene. En caso de que se hayan determinado el enlace de hidrógeno, los puentes de disulfuro o la estructura secundaria, el número de enlaces por puente de hidrógeno, enlaces disulfuro, hélices, plegamientos y giros beta se visualizan respectivamente. La orden 'show centre' muestra cualquier valor de centro diferente a cero seleccionado por comando 'centre [CenX,CenY,CenZ]'. La orden 'show phipsi' muestra los ángulos phi y psi de los residuos que están actualmente seleccionados y los omega angles de los enlaces peptídicos cis. La orden 'show RamPrint' (o 'show RPP' o 'show RamachandranPrinterPlot') muestra un sencillo plot de Ramachandran en el estilo del programa de Frances Bernstein fisipl. La orden 'show rotation' (o 'show rot' o 'show rotate') muestra los valores actualmente seleccionados de z, de y, de x y de rotaciones en enlace, si cualquiera. La orden 'show selected' (o 'show selected group' o 'show selected chain' o 'show selected atom' ) devuelve los grupos (por defecto), cadenas o átomos de la selección actual. La orden 'show sequence' lista los residuos que comprenden cada cadena de la molécula. La orden 'show symmetry' muestra el grupo espacial y la celda unitaria de la molécula. La orden 'show translation' muestra cualquier valor diferente a cero del desalojamiento seleccionado por commando 'translate <eje> <valor>. La orden 'show zoom' muestra cualquier valor diferente a cero del zoom seleccionado por comando 'zoom <valor>' comando.


Slab

Sintaxis:  slab {<booleano>}
           slab <valor>

La orden de RasMol slab activa, desactiva, o sitúa el plano que corta el eje Z de la molécula. El programa sólo dibuja aquellas porciones de la molécula que se encuentran más alejadas que el plano de corte respecto al observador. Los valores oscilan desde cero en la parte más trasera de la molécula y 100, completamente delante de la molécula. Valores intermedios determinan el porcentaje de la molécula que va a ser dibujada.

Este comando obra recíprocamente con 'depth <valor>' ordene, que acorta en la parte trasera de un plano dado del z-truncamiento.


Spacefill

Sintaxis: spacefill {<booleano>}
          spacefill temperature
          spacefill user
          spacefill <valor>

La orden de RasMol spacefill (espacio relleno) se usa para representar todos los átomos actualmente seleccionados como esferas sólidas. Este comando se emplea para producir tanto esferas unidas como modelos de bola y barra de una molécula. El comando, spacefilll true, el por defecto, representa cada átomo como una esfera de Van der Waal. El comando spacefill off anula la representación de los átomos seleccionados como esferas. Se puede especificar el radio de la esfera como un número entero en unidades RasMol (1/250 Angstrom) o un valor que contenga punto decimal. Un valor igual o superior a 500 (2.0 Angstroms) produce un error del tipo "Parameter value too large" (valor de parámetro demasiado grande).

La opción temperature (temperatura) iguala el radio de la esfera al del valor almacenado en su campo de temperatura. Los valores negativos o cero no tienen efecto; mientras que aquéllos mayores que 2,0 se truncan a 2. La opción user (usuario) hace que el radio de cada esfera sea especificado a través de líneas adicionales en el archivo PDB de la molécula por medio de una extensión del registro COLOR de Raster 3D.

Los comandos cpk y spacefill son sinónimos.


Spanish

Sintaxis:  Spanish

La orden de RasMol Spanish fija los menús y los mensajes a las versiones españoles. Las órdenes 'English', 'French' y 'Italian' se pueden utilizar para elegir los menús y los mensajes en inglés, francés e italiano.


SSBonds

Sintaxis:  ssbonds {<boleano>}
           ssbonds <valor>

La orden ssbonds se utiliza para representar los puentes disulfuro de la molécula de proteína, bien como líneas punteadas, bien como cilindros entre las cisteínas conectadas. La primera vez que se usa la orden ssbonds, el programa busca la estructura de la proteína con el fin de encontrar pares de semicisteínas (cisteínas cuyos sulfuros estén unos 3 angstróms de la otra) e informa al usuario del número de puentes. La orden ssbonds on visualiza los enlaces escogidos como líneas de puntos y ssbonds off desactiva la visualización de enlaces de azufre en el área seleccionada. La selección de puentes de disulfuro se hace de la misma forma que la de enlaces normales, y podemos ajustarla utilizando la orden set bondmode. El color de los enlaces de disulfuro se puede cambiar con la orden colour ssbonds. Por defecto. cada enlace de disulfuro posee el color de los átomos que están conectados a él.

Por defecto, los enlaces disulfuro se dibujan entre los átomos de azufre del grupo cisteína. En vez de esto, con el comando set ssbonds se puede utilizar también la posición de los carbonos alfas de cisteína.


Star

Sintaxis:  star {<booleano>}
           star temperature
           star user
           star <valor>

La orden 'star' se usa para representar todos los átomos actualmente seleccionados como estrellas (seis trazos, uno en cada una de las direcciones x, -x, y, -y, z y -z). El comando 'select not bonded' seguido de 'star 75' se usa para marcar los átomos no unidos en una presentación 'wireframe' con menos sobrecarga que la producida por 'spacefill 75'. Se puede hacer automáticamente para cualquier visualización de tipo wireframe 'set bondmode not bonded'.

La orden 'star true', por defecto, representa cada átomo como una estrella con trazos de longitud igual al radio de van der Waals. El comando 'star off' supreme la visualización en estrellas de los átomos relacionados. La longitud de los trazos de una estrella puede ser especificada mediante un entero en unidades RasMol (1/250 Ångstrom) o un valor conteniendo un punto decimal. Un valor de 500 (2.0 Ångstroms) o mayor produce un error "Parameter value too large".

La opción 'temperature' atribuye a la longitud del trazo de cada estrella el valor almacenado en su campo de temperatura. Valores de cero o negativos no tienen efecto y los valores mayores de 2.0 se trunca a 2.0. La opción 'user' permite especificar la longitud de los trazos de cada estrella mediante líneas adicionales en el archivo PDB empleando las extensiones de grabación Raster 3D's COLOUR.

Este comando de RasMol 'spacefill' puede ser usado para producir presentaciones mas artísticas de átomos y esferas.


Stereo

Sintaxis:  stereo on
           stereo <número>
           stereo off

La orden 'stereo' de RasMol activa una visualización de imágenes estéreo lado con lado. Esta visualización puede conectarse y desconectarse bien mediante el menú de opciones (Options menú) seleccionando Stereo, o bien tecleando la orden 'stereo on' o 'stereo off'. El ángulo de separación entre las dos vistas puede regularse con la orden set stereo [-] <número>, donde los valores positivos producen una visión "bizca" y los negativos "relajada" (ojos en pared). Incluir '[-] <número>' en la orden 'stereo', como por ejerplo en 'stereo 3' o 'stereo -5', también permite controlar el ángulo y dirección.

Comenzando con la versión 2.7.2.1 de RasMol, 'Estéreo' selección del menú y el comando 'stereo' sin argumentos complete un ciclo del estado inicial de 'stereo off' a 'stereo on' en modo "bizco" a 'stereo on' en modo "relajado" (ojos en pared) y entonces de nuevo a 'stereo off'.

El comando estéreo solo está parcialmente implementado. Cuando se activa la imagen estéreo no queda bien centrada. (Esto se puede arreglar con translate x -<número>.) Tampoco está soportada en el vector de archivos de salida PostScript, no es salvada por la orden write script, y en general no esta bien intercomunicadas con diversas otras funciones del programa.


Strands

Sintaxis:  strands {<booleano>}
           strands <valor>

La orden de RasMol strands visualiza la proteína o ácido nucleico con que trabajamos como una "cinta" lisa curvada "depth-cued" que pasa a lo largo del eje de la proteína. La cinta está compuesta de una serie de filamentos que corren paralelos entre sí a lo largo del plano peptídico de cada residuo. La cinta aparece dibujada entre aquellos aminoácidos cuyo carbono alfa haya sido seleccionado. La orden colour ribbon cambia el color de la cinta. Si el color de la cinta con la que trabajamos es (el inicial) none (ninguno), adopta el color del carbono alfa con el que se encuentre en su recorrido longitud. El filamento central y aquél que se encuentra en la parte más externa se pueden colorear independientemente con las órdenes colour ribbon1 y colour ribbon2, respectivamente. La orden set strands altera el número de filamentos de la cinta.

El parámetro opcional determina la anchura de la cinta en cada posición en unidades RasMol. Por defecto, la cinta adquiere una anchura extraída de la estructura secundaria de la proteína o de un valor constante de 720 para ácidos nucleicos (lo cual significa una anchura de 2,88 angstróms). La anchura inicial de las hélices alfas de proteína y de las hojas plegadas beta es de 380 (1,52 angstróms) y 100 (0.4 angstróms) para giros y espirales. La asignación de la estructura secundaria procede del archivo PDB o se calcula utilizando el algoritmo DSSP como ocurre con la orden structure. Esta orden es parecida a ribbons, que representa la cinta biomolecular como una superficie sombreada lisa.


Structure

Sintaxis:   structure

La orden structure calcula las asignaciones de estructura secundaria para la proteína cargada. Si el archivo original PDB contenía registros de asignaciones estructurales (HÉLICE y HOJA PLEGADA), éstas se descartan. En primer lugar se localizan los enlaces de hidrógenos de la molécula, en caso de que no se hubiera hecho previamente. La estructura secundaria es determinada a través de los algoritmo DSSP de Kabsch y Sander. Una vez finalizado, el programa informa del número de hélices, filamentos y giros encontrados.


Trace

Sintaxis:  trace {<booleano>}
           trace 
           trace temperature

La orden de RasMol trace visualiza una línea lisa entre dos carbonos alfa consecutivos. Esta línea no pasa exactamente a través de la posición del carbono alfa de cada residuo, sino que sigue la misma vía de ribbons, strands, y cartoons. Advierta que cada residuo puede ser visualizado como "ribbon", "strands", "cartoon" o trace, y activando una de esas representaciones se inactivan las otras. Sin embargo, un residuo puede visualizarse simultáneamente como backbone y una de las representaciones anteriores [aunque esto podría cambiar en versiones futuras de RasMol]. [Antes de la versión 2.6, trace era sinónimo de backbone.]

Trace temperature permite visualizar la columna como un cilindro mas ancho para factores de alta temperatura y mas delgado para factores de baja. Esta representación es util para cristalografos y NMR espectroscopistas.


Translate

Sintaxis:  translate <eje> {-} <valor>

La orden de RasMol 'translate' mueve la posición del centro de la molécula respecto a la pantalla. El par´metro del eje especifica a lo largo de qué eje debe la molécula ser movida y el par´metro del número entero especifica la posici[Sqrt]ón absoluta del centro de la molécula del centro de la pantalla. Los valores permitidos para el par´metro del eje son "x", "y" y "z". Los valores de la dislocación deben estar entre -100 y 100 que corresponden a mover la molécula actual apenas de la pantalla. Una dislocación positiva de "x" mueve la molécula a la derecha, y una dislocación positiva de "y" mueve la molécula abajo de la pantalla. El par de los comandos 'translate x 0' y 'translate y 0' centra la molécula en la pantalla.


UnBond

Sintaxis:  unbond <número> <número>
           unbond

La orden de RasMol 'unbond <número> <número>' quita el enlace señalado del gráfico.

La orden 'unbond' sin argumentos quita un enlace escogido previamente por 'unbond <número> <número>' comando.

El comando estéreo solo está parcialmente implementado. Cuando se activa la imagen estéreo no queda bien centrada. (Esto se puede arreglar con translate x -<número>.) Tampoco está soportada en el vector de archivos de salida PostScript, no es salvada por la orden write script, y en general no esta bien intercomunicadas con diversas otras funciones del programa.


Wireframe

Sintaxis:  wireframe {<booleano>}
           wireframe <valor> {<valor>}
           wireframe dashed

La orden de RasMol 'wireframe' representa cada enlace de la región seleccionada de la molécula como un cilindro, una línea o un vector con sensación de profundidad. La visualización como un vector (dibujado mas oscuro cuanto mas lejano del quien mira) se activa por medio del comando 'wireframe' o 'wireframe on'. Los enlaces seleccionados se visualizan como cilindros cuyo radio se puede especificar bien como un entero, lo que significa unidades o con un decimal, lo que significa Ångstroms. Un valor para el parámetro de 500 (2.0 Ångstroms) o mayor produce un mensaje de error "Parameter value too large". Los enlaces pueden ser coloreados con la orden 'colour bonds'. Si los átomos implicados los enlaces seleccionados de conformers alternos entonces los enlaces se enangostan en el centro a un radio de 0,8 del radio especificado (o al radio specifed como el segundo parámetro opcional).

Los átomos sin enlaces, que podrían resultar invisibles con una orden 'wireframe', pueden marcarse previamente con un 'set bondmode not bonded'. Si enlaces "cuasi lineales" dificultaran la visualización, el comando 'set bondmode all' añade marcadores para todos los 'all' (todos) los átomos cuando ejecutemos después el comando 'wireframe'.


Write

Sintaxis: write {<formato>} <nombre de archivo

Copia la imagen en un archivo en un formato de exportación estándar. Los formatos de archivos de imágenes actualmente disponibles son: 'bmp' (Microsoft bitmap) y 'gif' (Compuserve GIF), 'iris' (IRIS RGB), 'ppm' (Portable Pixmap), 'ras' (Sun rasterfile), 'ps' y 'epsf' (Encapsulated PostScript), 'monops' (Monochrome Encapsulated PostScript), 'pict' (Apple PICT), 'vectps' (Vector Postscript). La orden 'write' puede usarse también para generar guiones de órdenes (scripts) para otros programas gráficos. El formato 'script' produce un archivo del tipo 'script' de RasMol que incluye las órdenes dadas hasta llegar a producir la imagen actual. El formato 'molscript' hace lo mismo para producir la molécula actual en la forma de cintas (ribbons) en el programa de Per Kraulis Molscript y el formato 'kinemage' almacena los comandos de Mage, de David Richardson. Los siguientes formatos pueden usarse con otros programas:: 'povray' (POVRay 2), 'povray3' (POVRay 3 -- en desarrollo), 'vrml' (archivos VRML). Finalmente, se han previsto formatos para almacenar datos phi-psi para ser listados o para la orden 'phipsi' (los datos phi-psi en forma de lista anotada, que contiene también los ángulos cis omega), 'ramachan' y 'RDF' y 'RamachandranDataFile' (los datos phi-psi se presentan como columnas de números para gnuplot), 'RPP' y 'RamachandranPrinterPlot' (datos phi-psi para un dibujo de impresora).

La diferencia entre este comando y 'save' se ha eliminado. La única que resta es que por defecto, si no se introduce especificador de formato 'save' genera un archivo 'PDB' y 'write' una imagen 'GIF'.


Zap

Sintaxis:  zap

Esta orden borra el contenido de la base de datos actual y vuelve a colocar las variables de parámetros en su estado inicial.


Zoom

Sintaxis:  zoom {<booleano>}
           zoom <valor>

Esta orden altera el aumento de la imagen visualizada. Los parámetros booleanos o bien aumentan o bien recolocan a cero la escala de la molécula actual. Un parámetro entero entre 10 y 200 señala el aumento deseado como un porcentaje de la escala inicial. El parámetro mínimo es 10, el máximo depende del tamaño de la molécula que se está visualizando. Para una proteína de tamaño medio es de aproximadamente 500.


Parámetros Internos

RasMol posee un cierto número de parámetros internos que pueden ser modificados usando la orden set. Estos parámetros controlan un cierto número de opciones del programa como las opciones de presentación y el mapa de botones del ratón.

Una lista completa de nombres de parámetros internos se da bajo la orden set.

Ambient

Axes

Background

BackFade

BondMode

Bonds

BoundBox

Cartoon

CisAngle

Display

FontSize

FontStroke

HBonds

Hetero

HourGlass

Hydrogen

Kinemage

Menús

Monitor

Mouse

Picking

Radius

ShadePower

Shadow

SlabMode

Solvent

Specular

SpecPower

Stereo

SSBonds

Strands

Transparent

UnitCell

VectPS

Write

 


Set Ambient

Sintaxis:  set ambient {<valor>}

El parámetro ambient de RasMol se usa para controlar la intensidad de la luz de fondo en la pantalla. El valor de ambient debe estar comprendido entre 0 y 100; este valor se encarga de controlar la intensidad, en porcentaje, de la sombra más oscura de un objeto. En el caso de que el objeto sea opaco, este valor es la intensidad de las superficies que estén fuera de la fuente de luz o a la sombra. Para objetos con profundidad (depth-cued) es la intensidad de los objetos más alejados del observador.

Este parámetro se utiliza para monitores con diferentes valores gamma de brillo, para cambiar el grado de claridad u oscuridad con el que aparece una imagen al ser impresa desde pantalla; o bien para alterar la sensación de profundidad producida en las representaciones de alambre o cinta.


Set Axes

Sintaxis:  set axes <booleano>
           

El parámetro de RasMol axes controla la visualización de los ejes de coordinadas ortogonales en la representación actual. Los ejes coordinados son aquellos utilizados en el archivo de datos de la molécula y el origen es el centro de la caja de unión de la molécula. La orden set axes es parecida a set boundbox y set unitcell, que visualizan la caja de unión y la celda unidad cristalográfica respectivamente.


Set Backfade

Sintaxis:  set backfade <booleano>

Se puede "sombrear" un color de fondo arbitrario, en lugar del simplemente negro. Se controla con los comandos "set backfade on" y "set backfade off". Por ejemplo, podemos usar esta característica para generar representaciones wireframe (alambre) con profundidad que se desplacen al blanco, en lugar de simplemente negras.


Set Background

Sintaxis:  set background {<color>}

El parámetro de RasMol background se utiliza para establecer el color del fondo. Puede especificarse el color con el nombre correspondiente, o bien por medio de componentes tripletes de Rojo, Verde y Azul (RVA) separados por comas y delimitados por corchetes. Help colours proporciona una lista de los nombres de colores predefinidos y reconocidos por RasMol. Si se utiliza X Windows, RasMol es capaz de reconocer aquellos colores que se encuentran en la base de datos de nombres de colores del servidor X.

Las órdenes set background y background son sinónimas.


Set BondMode

Sintaxis:  set bondmode and
           set bondmode or
           set bondmode all
           set bondmode none
           set bondmode not bonded

La orden de RasMol set bondmode controla el mecanismo utilizado para seleccionar enlaces individuales y modifica la visualización de los átomos unidos o no unidos en una ejecución subsecuente de la orden 'wireframe'.

La orden de RasMol set bondmode controla el mecanismo utilizado para seleccionar enlaces individuales. Al utilizar las órdenes select y restrict se selecciona un determinado enlace si a) el modo de enlace es or cualquiera de los átomos conectados es seleccionados; o b) si el modo de enlace es and los dos átomos conectados por el enlace son seleccionados. Por lo tanto, se puede seleccionar un enlace dado identificado con la orden "set bondmode and" y luego seleccionando únicamente los átomos a ambos extremos.

El comando 'bondmode [all | none | not bonded]' añade los marcadores 'star 75' o 'spacefill 75' a los átomos designados para una visualización 'wireframe'. La presentación en forma de estrellas (Stars) se puede usar cuando el radio especificado en cero.


Set Bonds

Sintaxis:  set bonds <booleano>

La orden RasMol set bonds controla la visualización de enlaces dobles y triples como líneas o cilindros múltiples. Actualmente esta orden solo puede ser leída en archivos de formatos MDL Mol, Sybyl Mol2, Tripos Alchemy CIF y mmCIF y algunos PDB. Los enlaces dobles (y triples) se especifican en algunos archivos PDB especificando un enlace dos o tres veces en registros CONECT. El comando "set bonds on" activa la visualización de la orden bond, y las órdenes "set bonds off" y "set bonds off" la desactiva.


Set BoundBox

Sintaxis:  set boundbox <booleano>

El parámetro boundbox de RasMol controla la visualización de las cajas de unión de la molécula en cuestión. La caja de unión es ortogonal a los ejes coordinados originales del archivo de datos. La orden set boundbox es parecida a set axes y set unitcell; éstas últimas visualizan ejes de coordenadas ortogonales y la celda unidad respectivamente.


Set Cartoon

Sintaxis:  set cartoon {<booleano>}
           set cartoon {<número>}

Por defecto, el extremo C -terminal de las hojas beta se visualiza como cabeza de flecha. Podemos activar o desactivar usando la orden set cartoons <boolean> . La profundidad del dibujo puede ser ajustada usando el comando set cartoons <number> . La orden set cartoons sin parámetros devuelve las opciones a sus valores por defecto.


Set CisAngle

Sintaxis:  set cisangle {<valor>}

El parámetro de RasMol 'cisangle' controla el ángulo de corte que identifica enlaces peptídicos cis. Si no se le atribuye valor, defectivamente ajusta a 90 grados.


Set Display

Sintaxis:  set display selected
           set display normal

Esta orden controla el modo de visualización en RasMol. Por defecto, set display normal, visualiza la molécula en la representación especificada por el usuario. La orden set display selected cambia el modo de visualización de tal manera que la molécula aparece temporalmente dibujada para indicar su parte seleccionada. El esquema de color especificado por el usuario y la representación permanecen inalterados. En esta representación los átomos seleccionados aparecen en amarillo, mientras que los no seleccionados en azul. El color de fondo pasa a ser gris oscuro para indicar el cambio en el modo de visualización. En la mayoría de los casos, esta orden es únicamente utilizada por Interfaces Gráficos del Usuario externos (GUIs).


Set FontSize

Sintaxis:  set fontsize {<valor>} { FS | PS }

La orden de RasMol 'set fontsize' se emplea para controlar el tamaño de los caracteres en las etiquetas atómicas. Este valor corresponde a la altura del carácter en pixeles. El valor máximo de 'fontsize' es 48 pixeles, y el valor por defecto 8 pixeles de altura. Se puede seleccionar espaciado fijo o proporcional añadiendo los modificadores "FS" o "PS", respectivamente. Por defecto se activa "FS". Para visualizar las etiquetas en la pantalla use el comando de RasMol 'label' y para cambiar el color de visualización de las etiquetas, use 'colour labels'.


Set FontStroke

Sintaxis:  set fontstroke {<valor>}

La orden de RasMol 'set fontstroke' se usa pata controlar el tamaño del ancho de trazo de los caracteres de las etiquetas de átomos. Este valor asigna el radio, en pixeles, de los cilindros usados para formar los trazos. El valor especial "0" es el defectivo para el normal ancho de un pixel, que permite rotaciones y dibujos rápidos. Valores distintos de cero se emplean para permitir formas más artísticas para publicaciones a expensas de tiempo extra para la obtención de la imagen.

Cuando se desee un mayor ancho de trazo, se recomienda una mayor fuente, e.g. usando la orden de RasMol 'set fontsize 24 PS', seguida de 'set fontstroke 2'

El conjunto de caracteres usado para las presentaciones por RasMol con espaciado fijo y ancho de trazo de un solo pixel y espaciado proporcional y con cilindros de trazo de 2 pixeles se muestra en la siguiente muestra:

[font sample]

Para visualizar etiquetas de átomos en pantalla use la orden de RasMol 'label', y para cambiar el color el comando 'colour labels'.


Set HBonds

Sintaxis:  set hbonds backbone
           set hbonds sidechain

El parámetro de RasMol hbonds determina si los enlaces de hidrógeno se trazan entre los átomos donantes y aceptantes del enlace de hidrógeno (set hbonds sidechain), entre los átomos de carbonos alfa del eje de la proteína, (set hbonds backbone), o entre los átomos de fósforo del eje del ácido nucleico (set hbonds backbone). La orden hbonds controla la visualización real de los enlaces de hidrógeno. El trazado de enlaces de hidrógeno entre los carbonos alfa de proteína o los átomos de fósforo de los ácidos nucleicos resulta útil cuando el resto de la molécula es representada esquemáticamente, con los modelos 'backbone' (eje), ribbons ("cintas") o strands. ("filamentos"). Este parámetro es parecido a ssbonds.


Set Hetero

Sintaxis:  set hetero <booleano>

El parámetro hetero sirve para modificar el funcionamiento preestablecido de la orden select de RasMol, esto es, el funcionamiento de select sin ningún parámetro. Cuando este valor es falso, false, el grupo por defecto de select no incluye ningún átomo heterogéneo (vease hetero). Cuando este valor es verdadero, true, el grupo por defecto select puede contener átomos hetero. Este parámetro es parecido a hydrogen, que determina si los átomos de hidrógeno deberían incluirse en el grupo de átomos por defecto.


Set HourGlass

Sintaxis:  set hourglass <booleano>

Este parámetro hourglass sirve para que el usuario pueda activar o desactivar el uso del cursor "reloj de arena", utilizado por RasMol para indicar que el programa en esos momentos está ocupado configurando el siguiente marco. La orden set hourglass on activa el indicador; mientras que set hourglass off impide a RasMol cambiar el cursor. Esto resulta especialmente útil al girar a molécula, ejecutar una secuencia de órdenes desde un archivo de texto (script) o al utilizar la comunicación entre procesos para ejecutar secuencias complejas de órdenes. En éste caso un cursor parpadeante podría distraer la atención.


Set Hydrogen

Sintaxis:  set hydrogen <booleano>

Este parámetro hydrogen modifica el comportamiento por defecto de la orden select, es decir el comportamiento de select sin ningún parámetro. Si este valor es "falso" (false), la región por defecto de select no incluye ningún átomo de hidrógeno o deuterio (sino que se refiere al grupo predefinido "hidrógeno" -hydrogen-). Si el valor del es "verdadero" ("true"), la región por defecto de select puede contener átomos de hidrógeno. Este parámetro es parecido a hetero, que determina si los átomos heterogéneos deberían ser incluidos en el grupo inicial. Si el valor de los dos parámetros (hydrogen y hetero) es verdadero, select equivale a select all.


Set Kinemage

Sintaxis:  set kinemage <booleano>

La orden de RasMol set kinemage controla la cantidad de detalles almacenados en un archivo de salida Kinemage, creado por la orden write kinemage Los archivos de salida kinemage están pensados para que el programa Mage de David Richardson los visualice. set kinemage false, la orden preestablecida, sólo almacena en el archivo de salida de datos generados la representación que está siendo visualizada en ese momento. La orden set kinemage true genera un Kinemage más complejo que contiene tanto las representaciones de alambre y de backbone, como los ejes coordinados, la caja de unión y la célula unidad del cristal.


Set Menús

Sintaxis:  set menús <booleano>

La orden set menús activa la barra o botones del menú sobre el fondo de la pantalla. Por lo general, únicamente hacen uso de esta orden los Interfaces Gráficos de Usuario. En Microsoft Windows, esta orden se utiliza para crear imágenes lo más grandes posibles.


Set Monitor

Sintaxis:  set monitor <booleano>

Las etiquetas de monitor a distancia distance monitor labels pueden ser anuladas con la orden set monitors off, y restablecidas con la orden set monitors on.


Set Mouse

Sintaxis:  set mouse rasmol
           set mouse insight
           set mouse quanta

La orden set mouse ajusta los enlaces de rotación, desplazamiento, escalado y zoom del ratón. El valor inicial es rasmol que es adecuado para ratones de dos botones (en los ratones de dos botones, el segundo y el tercer botón son sinónimos). El primer botón controla las rotaciones X-Y, y el segundo los desplazamientos X-Y. Al pulsar una tecla modificadora se controlan funciones adicionales: Techa de desplazamiento [Shift] y el primer botón escala. Desplazamiento [Shift] y el segundo botón produce rotaciones sobre el eje Z.[Control] y el primer botón del ratón controla el plano de corte. insight y quanta producen los mismos efectos que el de esos paquetes, para usuarios experimentados.


Set Picking

Sintaxis:  set picking <booleano>
           set picking off
           set picking none
           set picking ident
           set picking distance
           set picking monitor
           set picking angle
           set picking torsion
           set picking label
           set picking centre
           set picking center
           set picking coord
           set picking bond
           set picking atom
           set picking group
           set picking chain
 

La serie de órdenes 'set picking' actúa modificando como un usuario interactúa con una molécula visualizada en la pantalla de Rasmol.

Activando/desactivando la elección de la identificación del atomo. Clicar sobre un átomo con el ratón produce la identificación y visualización del nombre del grupo (o residuo), número del grupo, nombre del átomo, numero de serie del átomo y cadena en la ventana de órdenes. Esta conducta se desactiva con la orden 'set picking none' y se restaura con 'set picking ident'. La orden 'set picking coord' añade las coordenadas atómicas del atom que se visualiza.

Desactivar el picado usando 'set picking off' es útil cuando efectuamos una pausa con la orden 'pause' en los script de RasMol ya que previene la aparición de mensajes espurios en la ventana de comandos mientras el script esta suspendido.

Midiendo distancias, angulos y torsiones. Se pueden medir interactívamente distancias, ángulos y torsiones usando los comandos: 'set picking distance', 'set picking monitor', 'set picking angle' y 'set picking torsion', respectivamente. En estos modos, clicar sobre un átomo resulta en que esta sea identificado. Además cada átomo picado incrementa un módulo contador tal que en modo de distancia se visualiza la distancia entre ese y un segundo átomo, y siempre así. En modo angular, cada tercer ángulo picado visualiza el ángulo entre los tres átomos picados anteriormente, y en modo torsión cada cuarto ángulo picado produce la visualización del ángulo de torsión entre los cuatro. Pulsando la tecla de desplazamiento (shift) mientras picamos sobre un átomo, este módulo contador no se incrementa, por lo que podemos medir distancias de otra forma. Véase el comando 'monitor' para saber como controlar las líneas y etiquetas del monitor de distancia.

Marcando átomos con el ratón. El ratón puede ser usado también para obtener información en forma de etiqueta de un átomo dado. La orden de RasMol 'set picking label' elimina la etiqueta de un átomo picado si la tenía, o la visualiza si no la tenía.

Centrando la rotación con el ratón. Una molécula puede ser centrada sobre el átomo especificado usando 'set picking centre' o 'set picking center'. En este modo, picar un átomo hace que todas las rotaciones sean alrededor de ese punto.

Eligir de un enlace como eje de rotación. Cualquier enlace se puede escoger como eje de la rotación para la porción de la molécula más allá del segundo átomo seleccionado. Esta característica se debe utilizar con la precaución, puesto que, naturalmente, cambia la conformación de la molécula. Después de ejecutarse 'set picking bond' o utilizar equivalente 'Elegir enlace' en 'Configuraciónes' menú, uno enlace para ser rotar ser escoger con mismo clase ratón tecleo como ser utilizar para cosecha átomo para uno distancia medida. Esto debe ser hecha normalmente donde existe un enlace, pero si existe ningún enlace, será agregado. El enlace no se puede utilizar para la rotación si es parte de un anillo de cualquier talla. Todos los enlaces seleccionados para la rotación son recuerdan para poderlos señalar correctamente cuando escribir una escritura, pero solamente el enlace lo más recientemente posible seleccionado puede ser rotada activamente.

Habilitar de elegir de la selección de Atom/Group/Chain. Los átomos, los grupos y los encadenamientos pueden ser seleccionados (como si con 'select' comando), con 'set picking atom', 'set picking group', 'set picking chain' comandos. Para cada uno de estos comandos, la tecla de mayúsculas se puede utilizar para tener una nueva selección agregada al viejo, y la tecla de control se puede utilizar para tener una nueva selección suprimida del viejo. Cuando se da el comando 'set picking atom', el ratón puede ser utilizado para escoger o para arrastrar un rectángulo alrededor de los átomos para los cuales se desea la selección. Cuando se da el comando 'set picking group' , el escoger cualquier un átomo causará la selección de todos los átomos que convengan en número de residuo con el átomo escogido, incluso si en diversos encadenamientos. Cuando se da el comando 'set picking chain', escogiendo cualquier átomo causará la selección de todos los átomos que convengan en el identificador de cadena con el átomo escogido.


Set Radius

Sintaxis:  set radius {<valor>}

La orden de RasMol set radius se utiliza para alterar el comportamiento de la orden dots dependiente del valor del parámetro solvent. Cuando el parámetro solvent es "verdadero" (true), el parámetro radius controla la posibilidad de que la orden dots genere una superficie Van der Waal verdadera. Si el valor de radius no es cero, éste se utiliza como el radio de cada átomo en lugar de su valor VdW verdadero. Cuando el valor de solvent es verdadero (true), este parámetro determina el radio para el disolvente de "la esfera de prueba" (`probe sphere'). El parámetro se puede especificar en unidades rasmol enteras o en decimales en unidades angstróms. El valor por defecto de este parámetro es determinado por el valor de solvent; y cambiando solvent se reestablece radius en su nuevo valor inicial.


Set ShadePower

Sintaxis:  set shadepower {<valor>}

El parámetro shadepower determina el reparto del matiz (el contraste) usado en la representación de objetos sólidos. Este valor entre 0 y 100 ajusta sombrear en una superficie del objeto orientada a lo largo de la dirección a la fuente de luz. Cambiar el parámetro del shadepower no cambia el máximo o los valores mínimos de este sombrear, al igual que el cambiar 'ambient' parámetro. Un valor de 100 concentrados la luz en la tapa de esferas, dando una representación altamente specular, vidriosa (véase 'specpower' parámetro). Un valor de 0 distribuye la luz en el objeto entero.

Esta puesta en práctica del shadepower es diferente de la que está en RasTop solamente en la selección de la extensión (0 a 100 contra -20 a 20 en RasTop).


Set Shadow

Sintaxis:  set shadow <booleano>

La orden de RasMol set shadow activa y desactiva el trazado de rayos de la imagen representada, lo que produce sombras. Hasta ahora, sólo la representación Spacefilling puede ser sombreada o emitir sombras. La capacidad de emisión de sombras desactivará automáticamente el plano que corta el eje Z utilizando la orden slab off. El trazado de rayos dura aproximadamente 10 segundos en una proteína de tamaño medio. Se recomienda que el proceso de sombrear sea desactivado mientras que se manipula o transforma la molécula y que se active únicamente una vez que se haya seleccionado un perspectiva apropiada, con el fin de proporcionar una mayor sensación de profundidad.


Set SlabMode

Sintaxis:  set slabmode <parámetro>

El parámetro de RasMol slabmode controla el método de representación de los objetos cortados por el plano que corta el eje Z. Parámetros válidos de slabmode son "reject", "half", "hollow", "solid" y "section".


Set Solvent

Sintaxis:  set solvent <booleano>

La orden de RasMol set solvent controla el comportamiento de la orden dots. Dependiendo del valor del parámetro solvent, la orden dots genera bien una superficie Van der Waal o una superficie accesible al soluto alrededor del grupo de átomos seleccionados. Al cambiar este parámetro se recoloca el valor del parámetro "radius". La orden set solvent false, el valor inicial, indica que deberíamos generar una superficie VdW y reestablecer el valor de radius a cero. La orden set solvent true indica que un disolvente accesible a la superficie de "Connolly" o "Richards" debería ser dibujado y establecer el parámetro radius, el radio disolvente, a 1, 2 angstróms (o 300 unidades rasmol).


Set Specular

Sintaxis:  set specular <booleano>

La orden de RasMol set specular activa y desactiva la visualización de reflejos luminosos sobre aquellos objetos opacos dibujados por RasMol. Los haces de luces especulares aparecen como reflejos blancos de la fuente de luz sobre la superficie del objeto. La aplicación actual de RasMol utiliza una función de aproximación para generar este haz de luz.

El coeficiente de reflexión especular puede alterar los haces de luces especulares sobre la superficie de objetos opacos; dicho coeficiente se puede modificar con la orden set specpower.


Set SpecPower

Sintaxis:  set specpower {<valor>}

El parámetro specpower determina el brillo de los objetos sólidos representados por RasMol. Este valor, entre 0 y 100, ajusta el coeficiente de reflexión utilizado en los cálculos de haces de luces especulares. La orden set specular activa y desactiva estos haces de luces especulares. Los valores comprendidos entre 20 y 30 dan lugar a superficies con apariencia de plástico. Los valores altos (20 o 30) crean superficies más brillantes, como metales; mientras que los más bajos producen superficies más difusas u oscuras.


Set SSBonds

Sintaxis:  set ssbonds backbone
           set ssbonds sidechain

El parámetro de RasMol ssbonds determina si se dibujan los puentes de disulfuro entre los átomos de azufre de la cadena lateral (lo preestablecido) o entre los átomos de carbono alfa en el eje de los residuos de cisteína. La orden ssbonds controla la visualización actual de puentes de disulfuro. El dibujar puentes de disulfuro entre los carbonos alfas resulta útil cuando el resto de la proteína aparece representada esquemáticamente en "eje" (backbone) ,"cintas" (ribbons), o "filamentos" (strands). Este parámetro es parecido a hbonds.


Set Stereo

Sintaxis:  set stereo <booleano>
         set stereo [-] <número>

El parámetro de RasMol set stereo controla la separación entre las imágenes izquierda y derecha. Activar y desactivar estéreo no reposiciona el centro de la molécula.

La visión estéreo de una molécula puede ser activada (y desactivada) bien seleccionando 'Stereo' en el menú 'Options', o bien tecleando las órdenes 'stereo on' o 'stereo off'.

El ángulo de separación entre las dos vistas puede ser ajustado con la orden set stereo [-] <number>, donde los valores positivos representan visión relajada y negativos ojos cruzados. Actualmente, la visión estéreo no está implementada para los archivos de salida 'vector PostScript'.


Set Strands

Sintaxis:  set strands {<valor>}

El parámetro de RasMol strands controla el número de filamentos paralelos que se visualizan en las representaciones en "cintas" ("ribbons") de las proteínas. Los valores permitidos para este parámetro son 1, 2, 3, 4, 5 y 9. El valor inicial es 5. En todas las cintas visualizadas, el número de filamentos es constante. No obstante, la anchura de la cinta (la separación entre los filamentos) sobre un residuo se puede controlar a través de una base de residuo con el comando ribbons.


Set Transparent

Sintaxis:  set transparent <booleano>

El parámetro interno de RasMol 'transparent' controla la escritura de imagenes GIFs transparentes con el commando 'write gif <nombre de archivo>'. Esto se maneja mediante las órdenes 'set transparent on' y 'set transparent off'.


Set UnitCell

Sintaxis:  set unitcell <booleano>

El parámetro unitcell controla la visualización de la célula unidad cristalográfica. La célula del cristal se activa únicamente si la información apropiada sobre la simetría de cristal se encuentra en el archivo PDB. La orden show symmetry visualiza detalles de los grupos espaciales y los ejes de las células de unidad cristalográfica. La orden set unitcell es parecida a las órdenes set axes y set boundbox que visualizan ejes coordinados ortogonales y la caja de unión respectivamente.


Set VectPS

Sintaxis:  set vectps <booleano>

El parámetro vectps controla la forma en que la orden write genera archivos de salida vectoriales . La orden set vectps on activa el uso de perfiles negros alrededor de las esferas y enlaces de cilindro con lo cual se produce un resultado de alta resolución, similar al conseguido en los "dibujos animados". No obstante, la actual aplicación de RasMol ilustra incorrectamente esferas intersectadas, a su vez, por más de una esfera. Por lo tanto, los modelos "ball and stick" son representados correctamente pero no los modelos de esferas spacefilling. set vectps off desactiva, por defecto, los perfiles negros.


Set Write

Sintaxis:  set write <booleano>

La ordén de RasMol set write activa (y desactiva) el uso de 'save' y 'write' de los guiones (scripts), pero solo puede ser ejecutada desde la línea de comandos. Por defecto, su valor es 'false', prohibiendo la producción de archivos en cualquier script ejecutado al arrancar (como aquellos cargados de un navegante WWW). Sin embargo, se puede arrancar RasMol interactívamente: Teclee 'set write on' y entonces ejecute un script para generar cada uno de los marcos (frames) empleando la orden source.


Expresiones atómicas

Las expresiones de átomos RasMol solo identifican, arbitrariamente, un grupo de átomos dentro de una molécula. Las expresiones de átomos se componen de expresiones primitivas, conjuntos predefinidos, operadores de comparación, expresiones internas (within), o combinaciones lógicas (booleanas) de los tipos de expresiones arriba mencionadas.

Los operadores ógicos hacen posible búsquedas complejas a partir de búsquedas simples utilizando los conectores booleanos estándares and, or y not, que pueden ser abreviados por los siguientes símbolos: "&", "|", y "!", respectivamente. Los paréntesis pueden emplearse para alterar la precedencia de los operadores. Es conveniente utilizar una coma para la disyunción booleana.

Para cada átomo se evalúa la expresión de átomo, por tanto protein and backbone selecciona átomos del eje de la proteína, y, no los átomos de eje de proteínas y ácidos nucleicos.

Ejemplos:    backbone and not helix
             within( 8.0, ser70 )
             not (hydrogen or hetero)
             not *.FE and hetero
             8, 12, 16, 20-28
             arg, his, lys

Expresiones de ejemplo

Aquí se dan ejemplos útiles de expresiones de átomos RasMol.

    Expresión      Interpretación

    *               Todos los átomos
    cys             átomos de cisteínas
    hoh             átomos heterogéneos o moléculas de agua
    as?             átomos de asparagina o ácido aspártico
    *120            átomos en el residuo 120 de todas las cadenas
    *p              átomos en la cadena P
    *.n?            átomos de nitrogeno
    cys.sg          átomos de azufre en residuos de cisteina
    ser70.c?        átomos de carbono en la serina 70
    hem*p.fe        átomos de hierro en los grupos hemo de la cadena P
    *.*;A           Todos los átomos en comformación alternativa A
    */4             Todos átomos del modelo 4

Expresiones Primitivas

Las expresiones primitivas de RasMol son los pilares fundamentales de las expresiones de átomos. Hay dos tipos de expresiones primitivas. El primero, sirve para identificar el número de un residuo determinado o una gama de números de residuos. Un único residuo se identifica por su número (posición en la secuencia), mientras que una gama por un límite superior e inferior separados por un guión. Por ejemplo select 5,6,7,8 es lo mismo que select 5-8. Nótese que así se seleccionan los números de residuos determinados en todas las cadenas de la macromolécula.

El segundo tipo de expresiones primitivas especifica una secuencia de campos que deben corresponder a un átomo dado. La primera parte especifica un residuo (o grupo de residuos) y una segunda parte opcional especifica los átomos dentro de esos residuos. La primera parte consiste en un nombre de residuo seguido, opcionalmente, de un número de residuo y/o de un identificador de cadena. Un residuo consta típicamente de hasta 3 caracteres alfabéticos, caso insensibles. Así las expresiones primitivas 'SER' y 'ser' son equivalentes, identificando a todos los residuos serina. Los nombres de residuos que contengan caracteres no alfabéticos, como p. e. los grupos fosfato, pueden ser delimitados entre corchetes, i.e. '[SO4]'.

El número de residuo trata de ser la posición del residuo en la cadena, pero la presencia de números negativos, de huecos entre cadenas o dentro de una cadena, e incluso numeraciones "al revés" son permitidos en el formato PDB. Debe tenerse cuidado en especificar nombre y número del residuo. Si no coinciden nombre y número no se seleccionan átomos.

El identificador de cadena es típicamente un único carácter alfabético caso-insensible, o bien un carácter numérico. Los identificadores de cadena de tipo numérico deben separarse de los números de residuo e identificarse mediante un signo de dos puntos. Por ejemplo: SER70A para el identificador alfabético de cadena, "A", o "SER70:1" para un identificador numérico de cadena, "1".

La segunda parte consta de un carácter seguido por un nombre de átomo. Un nombre de átomo puede constar de hasta 4 caracteres alfabéticos o numéricos. Pueden añadirse un punto y coma adicional seguido de una conformación alternativa. Una tilde adicional seguida por otro número de modelo también se puede añadir. El nombre de un átomo consta de hasta 4 caracteres alfanuméricos.

Un asterisco se usa como comodín para un campo completo, mientras que una interrogación de cierre es un comodín de un solo carácter,


Operadores comparativos

Las distintas partes de una molécula pueden ser también distinguidas usando los operadores de igualdad, desigualdad y orden aplicados a sus propiedades. El formato de tales expresiones de comparación es un nombre adecuado, seguido de un operador y luego un valor entero.

Las propiedades del átomo que se pueden utilizar en RasMol son atomno, para el número de serie del átomo, elemno para el número atómico del átomo (elemento), resno, para el número de residuo, radius, para el radio spacefill en unidades RasMol (o cero si no se representa como una esfera) y temperature, para el valor anisótropo de temperatura en PDB.

El operador de igualdad es indicado como "=" o como "=="; El de desigualdad como "<>", "!=" o "/=". Los operadores de orden son "<" para "menor que", "<=" para "menor o igual que"; ">" para "mayor que" y ">=" para "mayor o igual que".
Elemplos:    resno < 23
             temperature >= 900
             atomno == 487

Expresiones "en"

Una expresión within (en) permite seleccionar átomos en la proximidad de otros átomos. Una expresión within toma dos parámetros rodeados por un paréntesis. El primero es un valor entero llamado distancia de corte "cut-off" de la expresión en (within) y el segundo argumento es cualquier expresión atómica válida. La distancia de corte se representa como un entero en unidades Rasmol, o en amstromg conteniendo un número decimal. Un átomo es seleccionado si se encuentra en la distancia de corte de los átomos definidos en el segundo argumento. Esto permite expresiones complejas usando expresiones within anidadas.

Por ejemplo, la orden select within (3.2,backbone) selecciona cualquier átomo en un radio de 3.2 Angstrom a partir de cualquier átomo en el esqueleto (backbone) de una proteína o ácido nucleico. Las expresiones within son particularmente útiles para seleccionar átomos alrededor de un sitio activo.


Conjuntos predefinidos

Las expresiones de átomos RasMol pueden incluir grupos predefinidos. Estos grupos consisten en claves que representan algunas regiones de la molécula que nos ocupa. Con frecuencia, los grupos predefinidos son abreviaciones de expresiones de átomos primitivas, y en otros casos, de áreas que se seleccionan de una molécula que de otra manera no podrían ser distinguidas. A continuación aparece una lista de los grupos predefinidos. Además, RasMol trata los nombres de elementos (y sus plurales) como grupos predefinidos que contienen todos los átomos de dicho tipo de elemento; es decir, la orden select oxygen equivale a la orden select elemno=8..

    AT              Acidic          Acyclic
    Aliphatic       Alpha           Amino
    Aromatic        Backbone        Basic
    Bonded          Buried          CG
    Charged         Cyclic          Cystine
    Helix           Hetero          Hydrogen
    Hydrophobic     Ions            Large
    Ligand          Medium          Neutral
    Nucleic         Polar           Protein
    Purine          Pyrimidine      Selected
    Sheet           Sidechain       Small
    Solvent         Surface         Turn
    Water

AT Set

Este grupo contiene los átomos de la adenosina de nucleótidos complementaria y de la timidina (A y T respectivamente). Todos los nucleótidos son clasificados bien como del grupo at, o bien, como del grupo cg. Este grupo es equivalente a las expresiones de átomos de RasMol "a,t" y "nucleic and not cg".


Acidic Set

Este es el grupo de los aminoácidos ácidos; son los tipos de residuos Asp y Glu. Todos los aminoácidos se clasifican como acidic (ácido). basic (básic) o neutral. (neutro). Este grupo es equivalente a las expresiones de átomos RasMol "asp, glu" y "amino and not (basic or neutral)".


Acyclic Set

Se refiere al grupo de aminoácidos que no contienen un ciclo o anillo. Los aminoácidos son clasificados como cyclic o acyclic. Este grupo es equivalente a la expresión de átomo RasMol "amino and not cyclic".


Aliphatic Set

Este es el conjunto de los aminoácidos alifáticos. Es decir Ala, Gly, Ile, Leu y Val. Este conjunto (set) es equivalente a la expresión atómica de RasMol "ala, gly, ile, leu, val"


Alpha Set

El conjunto de los carbonos alfa en la molécula de la proteína. Equivale aproximadamente a la expresión atómica de RasMol "*.CA" Este comando no debe ser confundido con el conjunto predefinido helix que contiene los átomos de los aminoácidos en las alfa hélices.


Amino Set

Este conjunto contiene todos los átomos de todos los residuos aminoácidos. Es útil para distinguir la proteína de los ácidos nucleicos y los átomos heterogéneos en los datos de la molécula activa.


Aromatic Set

Se refiere al grupo de átomos en los aminoácidos que contienen anillos aromáticos. Son los siguientes: His, Phe, Trp y Tyr. Al tener anillos aromáticos, todos los miembros de este grupo pertenecen al grupo predefinido cyclic. Este grupo equivale a la expresión de átomo RasMol "his, phe, trp, tyr" y "cyclic and not pro".


Backbone Set

Este grupo contiene los cuatro átomos de cada aminoácido que forman el eje polipéptido N-C-C-O de las proteínas y los átomos del eje de fosfoazúcar de los ácidos nucleicos. Los grupos predefinidos RasMol protein y nucleic diferencian entre los dos posibles ejes. Los átomos en los ácidos nucleicos y en las proteínas son backbone or sidechain. Este grupo es equivalente a la expresión de átomo RasMol "(protein or nucleic) and not sidechain"

El grupo predefinido mainchain es sinónimo del grupo backbone.


Basic Set

El conjunto de los aminoácidos básicos: Los residuos de Arg, His and Lys. Todos los aminoácidos se clasifican como. acidic, (ácidos) basic (básicos) neutral (neutros). Este conjunto es equivalente e las expresiones atómicas de RasMol "arg, his, lys" y "amino and not (acidic or neutral)"


Bonded Set

Este grupo contiene todos los átomos de la molécula en uso que están unidos, al menos, a otro átomo.


Buried Set

Este conjunto contiene a los átomos de aquellos aminoácidos que tienden a estar incluidos en el interior de la proteína, lejos del contacto con las moléculas del disolvente. Este conjunto se refiere a la preferencia de los aminoácidos, y no a su situación en la molécula concreta. Todos los aminoácidos son así clasificados en surface or buried. Este conjunto es equivalente a la expresión atómica de RasMol "amino and not surface", o "ala, leu, val, ile, phe, cys, met, trp", o "(hydrophobic and not pro) or cys".


CG Set

Este conjunto contiene los átomos presentes en los nucleótidos complementarios citidina y guanina (C y G respectivamente). Todos los nucleótidos se clasifican como conjunto at o conjunto cg Este grupo es equivalente a las expresiones atómicas de RasMol "c,g" y "nucleic and not at"


Charged Set

Este conjunto contiene a los aminoácidos con carga. Estos aminoácidos pueden ser acidic (ácidos) o basic (básicos). Los aminoácidos resultan clasificados en charged (cargados) o neutral (neutros). Este conjunto es equivalente a las expresiones atómicas de RasMol "acidic or basic" y "amino and not neutral"


Cyclic Set

El conjunto de los átomos de los aminoácidos que contienen anillos o ciclos. Todos los aminoácidos se clasifican en cyclic (cíclicos) o acyclic (acíclicos). Este grupo consta de los aminoácidos His, Phe, Pro, Trp and Tyr. Los miembros del conjunto predefinido aromatic (aromáticos) son miembros de este conjunto. El único cíclico y no aromático es prolina. Este grupo es equivalente a la expresiones atómicas de RasMol "his, phe, pro, trp, tyr" y "aromatic or pro" y "amino and not acyclic"


Cystine Set

Este grupo contiene los átomos de residuos de cisteínas que forman parte de un puente de disulfuro, i. e., semi cisteínas. RasMol determina automáticamente puentes de disulfuro en caso de que ni el grupo predefinido cystine, ni la orden ssbonds se hayan utilizado desde que se cargó la molécula. El grupo de cisteínas libres puede ser definido con la expresión de átomo RasMol "cys and not cystine".


Helix Set

Este grupo contiene todos los átomos que forman parte de una hélice alfa de proteína como determinan el autor del archivo PDB o el algoritmo DSSP de Kabsch y Sander. Por defecto, RasMol utiliza la determinación de estructura secundaria dada en el archivo PDB, si existe. De otra manera, utiliza el algoritmo DSSP como lo hace la orden structure.

Este grupo predefinido no debe ser confundido con el grupo predefinido alpha que contiene los átomos de carbonos alfas de una proteína.


Hetero Set

Este grupo contiene todos los átomos heterogéneos de la molécula. Son los átomos descritos bajo la entrada HETATM en el archivo PDB. Normalmente contiene agua, cofactores y otros disolventes y ligandos. Todos los átomos "hetero" son clasificados como ligand (ligandos) o solvent (disolvente). Estos átomos heterogéneos solvent (disolvente) son más tarde clasificados como water (agua) o ions (iones).


Hydrogen Set

Este grupo predefinido incluye todos los átomos de hidrógeno y deuterio de la molécula con la que trabajamos. Es equivalente a la expresión de átomo RasMol "elemno=1".


Hydrophobic Set

Este grupo está compuesto de todos los aminoácidos hidrófobos, a saber, Ala, Leu, Val, Ile, Pro, Phe, Met y Trp. A los aminoácidos se les clasifica como hydrophobic (hidrófobos) o polar (polares). Este grupo equivale a las siguientes expresiones de átomos RasMol: "ala, leu, val, ile, pro, phe, met, trp" y "amino and not polar".


Ions Set

Este grupo incluye todos los fosfatos heterogéneos e iones de sulfatos del archivo de datos sobre moléculas con el que trabajamos. En ocasiones, un gran número de estos iones son asociados con estructuras de proteínas y ácidos nucleicos determinados por cristalografía de rayos X. Estos átomos tienden a rellenar desordenadamente una imagen. Los átomos hetero son clasificados como átomos ligand (ligando) o solvent (sovente); a su vez, todos los átomos solvent son clasificados como water (agua) o ions (iones).


Large Set

Todos los aminoácidos son clasificados como small (pequeños), medium (medios) o large (grandes). Este grupo equivale a la expresión de átomo RasMol "amino and not (small or medium)".


Ligand Set

Este grupo contiene todos los cofactores heterogéneos y semiligandos que se encuentran en el archivo de datos sobre moléculas con el que trabajamos. En este grupo, todos los átomos que no son solvent (disolvente) pasan a ser hetero. De esta manera, este grupo equivale a la expresión de átomo RasMol "hetero and not solvent".


Medium Set

Todos los aminoácidos son clasificados como small (pequeños), medium (medios) o large. (grandes). Este grupo equivale a la expresión de átomo "amino and not (large or small)", o "val, thr, asp, asn, pro, cys".


Neutral Set

Se refiere al grupo de los aminoácidos neutros. Todos los aminoácidos son clasificados como "acidic" (ácidos), "basic" (básicos) o "neutral" (neutros). Este grupo es equivalente a la expresión de átomo RasMol "amino and not (acidic or basic)".


Nucleic Set

Se refiere al grupo de todos los átomos en los ácidos nucleicos que está compuesto de las cuatro bases nucleítidas de adenosina, citidina, guanosina y timidina (A, C, G y T respectivamente). Todos los nucleítidos se clasifican como purine (purina) o pyrimidine (pirimidína). Este grupo es equivalente a las expresiones de RasMol "a,c,g,t" y "purine or pyrimidine"


Polar Set

Este conjunto incluye a los aminoácidos polares. Los aminoácidos se clasifican en hydrophobic (hidrófobos) o polar (polares). Esta conjunto es equivalente a la expresión atómica de RasMol "amino and not hydrophobic"


Protein Set

El conjunto de todos los átomos de una o varias proteínas. Consta del grupo predefinido de RasMol amino y las modificaciones post-tranducción mas frecuentes

.


Purine Set

El conjunto de los nucleótidos de purina. Son las bases adenosina and guanosina (A y G respetivamente). Todos los nucleótidos son, bien purines (purinas) o pyrimidines (pirimidínas). Este conjunto es equivalente a las expresiones atómicas de RasMol "a,g" y "nucleic and not purine"


Pyrimidine Set

Este es el grupo de los nucleótidos de pirimidina, es decir, las bases citidina y timidina (C y T respectivamente). Todos los nucleótidos son purines o pyrimidines. Este grupo equivale a las expresiones de átomos RasMol "c,t" y "nucleic and not pyrimidine".


Selected Set

Este grupo contiene el grupo de átomos seleccionado en un momento dado. La región seleccionada queda definida por las órdenes previas select o restrict y no por aquellas expresiones de átomos que contienen la clave selected.


Sheet Set

Este grupo está compuesto de todos los átomos que forman parte de una hoja plegada en la proteína como aparece determinado tanto por el autor del archivo PDB o por el algoritmo DSSP de Kabsch y Sander. Por defecto, RasMol utiliza la denominación de estructura secundaria dada en el archivo PDB, en el case de que exista. De otra forma utiliza el algoritmo DSSP como lo hace la orden structure.


Sidechain Set

Este grupo se compone de las cadenas laterales funcionales de cada aminoácido y de la base de cada nucleótido. Son precisamente los átomos que no forman parte del eje N-C-C-O de polipéptido o del de fosfato de azúcar de los ácidos nucleicos. Los grupos RasMol predefinidos protein y nucleic sirven para distinguir entre las dos formas de cadenas laterales. Los átomos de los ácidos nucleicos y de las proteínas son, bien , backbone (eje), bien, sidechain (cadena lateral). Este grupo equivale a la expresión RasMol "(protein or nucleic) and not backbone".


Small Set

Todos los aminoácidos de clasifican en small, medium or large. Este Grupo es equivalente a las expresiones atómicas de RasMol "amino and not (medium or large)", o "ala, gly, ser".


Solvent Set

Este grupo se compone de lo átomos disolventes del archivo coordinado de moléculas, es decir, moléculas de agua heterogéneas e iones de fosfato y sulfato. A todos los átomos hetero se les clasifica como átomos ligand (ligandos) o solvent (solvente); a su vez, a los átomos solubles se les clasifica como water (agua) o ions (iones). Este grupo equivale a las expresiones de átomo RasMol "hetero and not ligand" y "water or ions".


Surface Set

Este grupo se compone de aquellos átomos de aminoácidos que tienden (prefieren) a estar en la superficie de las proteínas, en contacto con las moléculas de disolvente. Este grupo tiene que ver con la preferencia de los aminoácidos y no con la accesibilidad real del disolvente a la proteína en cuestión. A todos los aminoácidos se les clasifica como surface (superficie) o buried (enterrado). Este grupo equivale a la expresión de átomo RasMol "amino and not buried" o "gly, ser, thr, lys, asp, asn, glu, pro, arg, gln, tyr, his" o "(polar and not cys) or pro".


Turn Set

Este grupo se compone de todos los átomos que forman parte de un giro de proteína como queda determinado por el autor del archivo PDB o por el algoritmo DSSP de Kabsch y Sander. Por defecto, RasMol utiliza la determinación de estructura secundaria dada en el archivo PDB, si existe; de otra forma, utiliza el algoritmo DSSP como lo hace la orden structure.


Water Set

Este grupo se compone de todas las moléculas heterogéneas de agua existentes en la base de datos con la que trabajamos. Un gran número de moléculas de agua aparecen, a veces, asociadas con estructuras de proteínas y ácidos nucleicos determinadas por cristalografía de rayos X. Estos átomos tienden a desordenar la imagen. A todos los átomos hetero se les clasifican como "ligand" (ligando) o solvent (disolvente); los átomos de disolvente (solvent)son clasificados luego como water (agua) o ions (iones).


Resumen de los conjuntos

La tabla de abajo resume la clasificación de RasMol de los aminoácidos comunes.

Residues:

ala

arg

asn

asp

cys

glu

gln

gly

his

ile

leu

lys

met

phe

pro

ser

thr

trp

tyr

val

A

R

N

D

C

E

Q

G

H

I

L

K

M

F

P

S

T

W

Y

V

Predefined Set

 

acidic

*

*

 

acyclic

*

*

*

*

*

*

*

*

*

*

*

*

*

*

*

aliphatic

*

*

*

*

*

aromatic

*

*

*

*

 

basic

*

*

*

 

buried

*

*

*

*

*

*

*

*

charged

*

*

*

*

*

 

cyclic

*

*

*

*

*

 

hydrophobic

*

*

*

*

*

*

*

*

*

*

large

*

*

*

*

*

*

*

*

*

*

*

 

medium

*

*

*

*

*

*

negative

*

*

 

neutral

*

*

*

*

*

*

*

*

*

*

*

*

*

*

*

*

polar

*

*

*

*

*

*

*

*

*

*

 

positive

*

*

*

 

small

*

*

*

 

surface

*

*

*

*

*

*

*

*

*

*

*

*

 

Esquemas de color

La orden de RasMol colour permite dar un color concreto y especificado a diferentes objetos (como átomos, enlaces y segmentos de cinta). Habitualmente este color es el nombre de color predefinido por RasMol o un triplete RGB. Además RasMol también soporta 'alt', 'amino', 'chain', 'charge', 'cpk', 'group', 'model', 'shapely', 'structure', 'temperature' or 'user' como esquemas de color para átomos, y 'hbond type' un esquema de color para los puentes de hidrógenos y 'electrostatic potential' el esquema de color para superficies de puntos. Los 24 nombres de color actualmente definidos se listan a continuación con sus correspondientes triplete RGB y valor hexadecimal.

Color predefinido

Muestra

Valores RGB

Hexadecimal

Negro (Black)

[ 0, 0, 0]

000000

Azul (Blue)

[ 0, 0,255]

0000FF

Azul pastel (BlueTint)

[175,214,255]

AFD7FF

Castaño (Brown)

[175,117,89]

AF7559

Cian (Cyan)

[ 0,255,255]

00FFFF

Dorado (Gold)

[255,156, 0]

FC9C00

Gris (Grey)

[125,125,125]

7D7D7D

Verde (Green)

[ 0,255, 0]

00FF00

Verde azulado (GreenBlue)

[ 46,139,87]

2E8B57

Verde pastel (GreenTint)

[152,255,179]

98FFB3

Rosa cálido (HotPink)

[255, 0,101]

FF0065

Magenta

[255,0,255]

FF00FF

Naranja (Orange)

[255,165, 0]

FFA500

Rosa (Pink)

[255,101,117]

FF6575

Rosa pálido (PinkTint)

[255,171,187]

FFABBB

Púrpura (Purple)

[160, 32,240]

A020F0

Rojo (Red)

[255, 0, 0]

FF0000

Rojo anaranjado (RedOrange)

[255, 69, 0]

FF4500

Verde mar (SeaGreen)

[ 0,250,109]

00FA6D

Azul cielo (SkyBlue)

[ 58,144,255]

3A90FF

Violeta (Violet)

[238,130,238]

EE82EE

Blanco (White)

[255,255,255]

FFFFFF

Amarillo (Yellow)

[255,255, 0]

FFFF00

Amarillo pastel (YellowTint)

[246,246,117]

F6F675

Nótese que la presentación del equivalente hexadecimal que aquí se muestra depende de varios factores. Así, representan solamente de forma aproximada lo que su monitor le mostrará como color RGB.

Si frecuentemente quiere usar un color no definido, podría escribir un script de una línea. Por ejemplo, si escribe el rachivo 'gris.col' conteniendo la línea, 'colour [180,180,180] #gris', ejecutar 'script gris.col' coloreará de gris el átomo o átomos actualmente seleccionado.


Colores Alt

El esquema de color 'alt' (corfórmero alternativo) codifica la estructura base con un color y aplica un número limitado de colores a cada corfórmero alternativo. En RasMol para sistemas de color de 8-bit, se permiten 4 colores para los distintos confórmeros. En el resto de los casos se dispone de 8 colores.


Colores Amino

El esquema de color RasMol amino colorea los aminoácidos de acuerdo con las propiedades tradicionales de éstos. Los colores sirven para identificar los aminoácidos en un ambiente inusual o "sorprendente". Las partes externas de una proteína que son polares son colores visibles (brillantes) y los residuos no polares, más oscuros. La mayoría de los colores son normalmente adscritos por tradición. Este esquema de color es parecido al esquema shapely.

Aminoácidos

Nombre del color

Muestra

Valores RGB

Hexadecimal

ASP, GLU

Rojo brillante (Bright Red)

[230,230, 10]

E60A0A

CYS, MET

Amarillo (Yellow)

[230,230, 0]

E6E600

LYS, ARG

Azul (Blue)

[ 20, 90,255]

145AFF

SER, THR

Naranja (Orange)

[250,150, 0]

FA9600

PHE, TYR

Azul medio (Mid Blue)

[ 50, 50,170]

3232AA

ASN, GLN

Cian (Cyan)

[ 0,220,220]

00DCDC

GLY

Gris claro (Light Grey)

[235,235,235]

EBEBEB

LEU, VAL, ILE

Verde (Green)

[ 15,130, 15]

0F820F

ALA

Gris oscuro (Dark Grey)

[200,200,200]

C8C8C8

TRP

Púrpura (Purple)

[180, 90,180]

B45AB4

HIS

Azul pálido (Pale Blue)

[130,130,210]

8282D2

PRO

Carne (Flesh)

[220,150,130]

DC9682

Others

Tostado (Tan)

[190,160,110]

BEA06E


Colores Chain

El esquema de color de RasMol chain asigna a cada cadena macromolecular un color único. Este esquema es particularmente útil para distinguir partes de una estructura multimérica o cada "tira" de una cadena de DNA. 'Chain' es una opción del menú 'Colours' de RasMol.


Colores Charge

Este esquema de color, 'charge' colorea cada átomo de acuerdo con el valor almacenado en el archivo de entrada (o el campo factor beta en PDBs). Los valores altos se colorean en azul (positivo) y los mas bajos en rojo (negativo). Este esquema no asigna a cada carga un valos fijo, si no que en base al mayor y menor valor de carga, interpola colores aproximadamente del azul al rojo. Por ello el verde no puede ser considerado como sin carga neta.

La diferencia entre los esquemas 'charge' y 'temperature' es el orden de colores, el incremento de temperatura lleva del azul al rojo, mientras que el incremento de carga lleva del rojo al azul.

Si los campos de carga/temperatura contienen valores razonables es posible usar la orden de RasMol 'colour dots potential' colorea una superficie de puntos (generados por el comando 'dots') con el color correspondiente al potencial electrostático.


Colores CPK

El esquema de color de RasMol cpk se basa en los colores de los populares modelos de bolas desarrollados por Corey, Pauling y mas tarde mejorado por Kultun. Según este esquema los objetos átomo son coloreados por tipo. Es el esquema convencionalmente usado por los químicos. La relación de colores asignados se da a continuación.

Elemento

Nombre del color

Muestra

Valores RGB

Hexadecimal

Carbono

Gris claro (Light grey)

[200,200,200]

C8C8C8

Oxígeno

Rojo (Red)

[240,0,0]

F00000

Hidrógeno

Blanco (White)

[255,255,255]

FFFFFF

Nitrógeno

Azul celeste (Sky blue)

[143,143,255]

8F8FFF

Azufre

Amarillo (Yellow)

[255,200,50]

FFC832

Fósforo

Naranja (Orange)

[255,165,0]

FFA500

Cloro

Verde (Green)

[0,255,0]

00FF00

Bromo, Zinc

Castaño (Brown)

[165,42,42]

A52A2A

Sodio

Azul (Blue)

[0,0,255]

0000FF

Hierro

Naranja (Orange)

[255,165,0]

FFA500

Magnesio

Verde (Forest green)

[34,139,34]

228B22

Calcio

Gris oscuro (Dark grey)

[128,128,144]

808090

Desconocido

Rosa oscuro (Deep pink)

[255,20,147]

FF1493

Note que excepto para green, white, blue, y orange, estos nombres de color no son los especificados como "Predefined colours" en RasMol; Eso significa que solo pueden especificarse en una línea de órdenes como tripletes RGB.

En el esquema CPK de colores, RasMol intenta asignar un color a cada elemento de la tabla periódica a partir de una tabla de 16 colores (los códigos de colores listados son solo una ayuda a la comprensión del mapa, pero no son usados por el programa RanMol):

Código

Nombre del color

Muestra

Valores RGB

Hexadecimal

LG

Gris claro (Light Grey)

[200,200,200]

C8C8C8

SB

Azul celeste (Sky Blue)

[143,143,255]

8F8FFF

R

Rojo (Red)

[240, 0, 0]

F00000

Y

Amarillo (Yellow)

[255,200, 50]

FFC832

W

Blanco (White)

[255,255,255]

FFFFFF

Pk

Rosa (Pink)

[255,192,203]

FFC0CB

Go

Amarillo dorado (Golden Rod)

[218,165, 32]

DAA520

Bl

Azul (Blue)

[ 0, 0,255]

0000FF

Or

Naranja (Orange)

[255,165, 0]

FFA500

DG

Gris oscuro (Dark Grey)

[128,128,144]

808090

Br

Castaño (Brown)

[165, 42, 42]

A52A2A

P

Púrpura (Purple)

[160, 32,240]

A020F0

DP

Rosa intenso (Deep Pink)

[255, 20,147]

FF1493

G

Verde (Green)

[ 0,255, 0]

00FF00

FB

Rojo ladrillo (Fire Brick)

[178, 34, 34]

B22222

FG

Verde bosque (Forest Green)

[ 34,139, 34]

228B22

1a

2a

3b

4b

5b

6b

7b

8

1b

2b

3a

4a

5a

6a

7a

0

H
1 W

He
2 Pk

Li
3 FB

Be
4 DP

B
5 G

C
6 LG

N
7 SB

O
8 R

F
9 Go

Ne
10 DP

Na
11 Bl

Mg
12 FG

Al
13 DG

Si
14 Go

P
15 Or

S
16 Y

Cl
17 G

Ar
18 DP

K
19 DP

Ca
20 DG

Sc
21 DP

Ti
22 DG

V
23 DP

Cr
24 DG

Mn
25 DG

Fe
26 Or

Co
27 DP

Ni
28 Br

Cu
29 Br

Zn
30 Br

Ga
31 DP

Ge
32 DP

As
33 DP

Se
34 DP

Br
35 Br

Kr
36 DP

Rb
37 DP

Sr
38 DP

Y
39 DP

Zr
40 DP

Nb
41 DP

Mo
42 DP

Tc
43 DP

Ru
44 DP

Rh
45 DP

Pd
46 DP

Ag
47 DG

Cd
48 DP

In
49 DP

Sn
50 DP

Sb
51 DP

Te
52 DP

I
53 P

Xe
54 DP

Cs
55 DP

Ba
56 Or

La
57 DP

Hf
72 DP

Ta
73 DP

W
74 DP

Re
75 DP

Os
76 DP

Ir
77 DP

Pt
78 DP

Au
79 Go

Hg
80 DP

Tl
81 DP

Pb
82 DP

Bi
83 DP

Po
84 DP

At
85 DP

Rn
86 DP

Fr
87 DP

Ra
88 DP

Ac
89 DP

 
 
 

Lanthinide
Series

Ce
58 DP

Pr
59 DP

Nd
60 DP

Pm
61 DP

Sm
62 DP

Eu
63 DP

Gd
64 DP

Tb
65 DP

Dy
66 DP

Ho
67 DP

Er
68 DP

Tm
69 DP

Yb
70 DP

Lu
71 DP

 

Actinide
Series

Th
90 DP

Pa
91 DP

U
92 DP

Np
93 DP

Pu
94 DP

Am
95 DP

Cm
96 DP

Bk
97 DP

Cf
98 DP

Es
99 DP

Fm
100 DP

Md
101 DP

No
102 DP

Lr
103 DP

 

Para modelos de proteínas y de ácido nucleicos de cristalografía de rayos X (es decir, sin hidrógenos) la visualización puede ser 'abrillantada' convirtiendo los átomos de O, C, y N de los colores cpk que RasMol tiene por defecto, a rojo, blanco y azul verdaderos ("red, white, blue") usando el esquema de color predefinido de RasMol. Puede emplear la siguiente secuencia de órdenes para conseguirlo:

     select all
     select oxygen
     color red
     select carbon
     color white
     select nitrogen
     color blue
     select all

La extensión de esta idea puede extenderse a otros átomos y esquemas de color.


Colores Group

El esquema de color group colorea los residuos de acuerdo con su posición en una cadena macromolecular. Cada una de las cadenas aparece como un espectro desde el azul al rojo pasando por el verde, el amarillo y el naranja. Por tanto, el extremo N de la proteína y el 5' del ácido nucleico serán rojos y los extremos C de la proteína y 3' del ácido nucleico azules. Si una cadena contiene un gran número de moléculas hetero puede que la macromolécula no aparezca en la "extensión" completa del espectro. El esquema grupo es accesible desde el menú colo de RasMol 'Colours'.

Si una cadena tiene muchas moléculas heterogéneas asociadas, la macromolécula no se representara con todo el rango de colores. Cuando RasMol colorea por grupo decide el rango de colores a usar a partir de los números de los residuos en la PDB. El residuo de número menor será azul, y el de mas alto rojo. Desgraciadamente si una proteína contiene un gran número de átomos hetero, por ejemplo aguas, ocuparan los mas altos de los residuos numéricos, y por tanto los colores mas próximos al rojo, y la proteína se visualiza en la zona verde-azul. Esto se ve agravado por que es frecuente que haya más moléculas de agua que de residuos aminoácidos. La solución es usar la orden set hetero off antes de aplicar este esquema de colores. También se puede conseguir lo mismo desactivando la opción Hetero atoms el en menú Options antes de seleccionar Group en el menú de Colour. Esta orden instruye a RasMol para usar solo residuos no hetero en la escala de colores de grupo.


Colores NMR Model

El esquema de colores de RasMol 'model' codifica cada NMR modelo con un color distinto. El número de modelo NMR como un valor numérico. Los valores altos se colorean en azul y los mas bajos en rojo. El mecanismo no es una regla fija, sino que se fijan los valores máximos y los intermedios se colorean por interpolación.


Colores "Shapely"

El esquema de color shapely colorea los residuos de acuerdo con las propiedades del aminoácido. Este esquema se basa en los "Shapely Models" de Bob Fletterick. A cada aminoácido y ácido nucleico se le asigna un único color. El programa Raster3D de David Bacon también utiliza este esquema shapely. Es parecido al esquema de color amino.

Residuos

Nombre del Color

Muestra

Valores RGB

Hexadecimal

ALA

Verde medio (Medium Green)

[140,255,140]

8CFF8C

GLY

Blanco (White)

[255,255,255]

FFFFFF

LEU

Verde oliva (Olive Green)

[ 69, 94, 69]

455E45

SER

Naranja medio (Medium Orange)

[255,112, 66]

FF7042

VAL

Púrpura claro (Light Purple)

[255,140,255]

FF8CFF

THR

Naranja oscuro (Dark Orange)

[184, 76, 0]

B84C00

LYS

Azul real (Royal Blue)

[ 71, 71,184]

4747B8

ASP

Rosa oscuro (Dark Rose)

[160,0,66]

A00042

ILE

Verde oscuro (Dark Green)

[ 0, 76, 0]

004C00

ASN

Salmón claro (Light Salmon)

[255,124,112]

FF7C70

GLU

Castaño oscuro (Dark Brown)

[102, 0, 0]

660000

PRO

Gris oscuro (Dark Grey)

[ 82, 82, 82]

525252

ARG

Azul oscuro (Dark Blue)

[ 0, 0,124]

00007C

PHE

Gris oliva (Olive Grey)

[ 83, 76, 66]

534C42

GLN

Salmón oscuro (Dark Salmon)

[255, 76, 76]

FF4C4C

TYR

Castaño medio (Medium Brown)

[140,112,76]

8C704C

HIS

Azul medio (Medium Blue)

[112,112,255]

7070FF

CYS

Amarillo medio (Medium Yellow)

[255,255,112]

FFFF70

MET

Castaño claro (Light Brown)

[184,160, 66]

B8A042

TRP

Castaño oliva (Olive Brown)

[ 79, 70, 0]

4F4600

ASX,GLX,PCA,HYP

Púrpura medio (Medium Purple)

[255, 0,255]

FF00FF

A

Azul claro (Light Blue)

[160,160,255]

A0A0FF

C

Naranja claro (Light Orange)

[255,140,75]

FF8C4B

G

Salmón medio (Medium Salmon)

[255,112,112]

FF7070

T

Verde claro (Light Green)

[160,255,160]

A0FFA0

Backbone

Gris claro (Light Grey)

[184,184,184]

B8B8B8

Special

Púrpura oscuro (Dark Purple)

[ 94, 0, 94]

5E005E

Default

Púrpura medio (Medium Purple)

[255, 0,255]

FF00FF


Colores Structure

El esquema de RasMol 'structure' colorea la molécula por estructura secundaria de la proteína. Las alfa hélices se colorean en magenta, [240,0,128], las hojas beta son coloreadas en amarillo, [255,255,0], los giros en azul pálido, [96,128,255] y todos los demás residuos se tiñen de blanco. La estructura secundaria o bien se lee del archivo PDB (registros HELIX, SHEET y TURN), si están disponibles, o determinados usando el algoritmo DSSP de Kabsch y Sander. La orden RasMol 'structure' puede usarse para forzar al programa a calcular con el algoritmo DSSP.


Colores Temperature

El esquema de color RasMol temperature colorea los códigos de cada átomo de acuerdo con el valor de temperatura anisótropo (beta) almacenado en el archivo PDB. Normalmente, proporciona una medida aproximada de la movilidad/incertidumbre de la posición de un átomo determinado. Los valores más altos aparecen en colores más cáidos (rojo) y los más bajos en colores más fríos (blue). Este aspecto sirve a menudo para asociar un valor "scale" (tales como la variabilidad de los aminoácidos en las mutantes víricas) a cada átomo de un archivo PDB y colorea la molécula apropiadamente.

La diferencia entre los esquemas de colores temperature y charge consiste en que los valores de temperatura que aumentan van desde el azul al rojo; mientras que los valores de carga en aumento del rojo al azul.


Colores de usuario

El esquema de colores user (usuario) de RasMol permite a este programa usar el esquema de colores almacenado en el archivo PDB. El color de cada átomo esta guardado en los registros COLO del archivo de datos PDB. Esta convención fue introducida por el programa de David Bacon Raster3D.


Colores HBond Type

El esquema de colores type (tipo) de RasMol es aplicable solo a enlaces por puente de hidrogeno, así se usa en el comando "colour hbonds type". Este esquema de colores codifica cada enlace de acuerdo con la distancia entre aceptor y dador de hidrógeno. Este tipo de esquema de colores fue introducido por Belhadj-Mostefa y Milner-White. Esta representación da una buena visión de la estructura secundaria de la proteína (los puentes de hidrógeno que forman alfa hélices aparecen rojos, los que forman hojas se visualizan amarillos y los de los giros magenta).

    Distancia    Color    Triple
        +2      blanco    [255,255,255]
        +3      magenta   [255,0,255]
        +4      rojo      [255,0,0]
        +5      naranja   [255,165,0]
        -3      cian      [0,255,255]
        -4      verde     [0,255,0]
      defecto   amarillo  [255,255,0]

Colores Potencial

El esquema de color depotential (potencial) es aplicable solo a superficies de puntos, y así es usado en la orden "colour dots potential" Este esquema de colores visualiza cada concurrencia como el potencial electrostático en un punto dado del espacio. Este potencial se calcula usando las leyes de Coulomb tomando el campo temperatura/carga del archivo de entrada, como la carga asociada a un átomo. Esta es la misma interpretación usada por la orden colour charge. Como en el esquema de color de carga charge los valores bajos son azul/blanco y los altos rojos. La tabla que sigue muestra las asignaciones estáticas de colores para un valor dieléctrico constante de 10.

     25 < V          red       [255,0,0]
     10 < V <  25    orange    [255,165,0]
      3 < V <  10    yellow    [255,255,0]
      0 < V <   3    green     [0,255,0]
     -3 < V <   0    cyan      [0,255,255]
    -10 < V <   3    blue      [0,0,255]
    -25 < V < -10    purple    [160,32,240]
          V < -25    white     [255,255,255]

Códigos de aminoácidos

La siguiente tabla resume los nombres y abreviaturas de 3 y una letra de los aminoácidos.

Alanina

A

ALA

Arginina

R

ARG

Asparagina (*)

N

ASN

Ácido aspártico

D

ASP

Cisteína

C

CYS

Ácido glutámico

E

GLU

Glutamina

Q

GLN

Glicina

G

GLY

Histidina

H

HIS

Isoleucina

I

ILE

Leucina

L

LEU

Lisina

K

LYS

Metionina

M

MET

Fenilalanina

F

PHE

Prolina

P

PRO

Serina

S

SER

Treonina

T

THR

Triptófano

W

TRP

Tirosina

Y

TYR

Valina

V

VAL

* Asparraguina, asparragina


Booleanos

Un parámetro booleano es un valor verdadero. Los valores booleanos 'true' (verdadero) y 'false' (falso), y sus sinónimos 'on' y 'off'. Los valores booleanos se emplean comúnmente en RasMoll para activar o desactivar opciones de representación


Formatos de archivo

Protein Data Bank Files Si usted no tiene la documentación PDB, puede que encuentre útil el siguiente resumen del formato PDB. La base de datos Protein Data Bank is un archivo de datos de estructuras macromoleculares basado en ordenador. Fue establecido en 1971 por el Brookhaven National Laboratory, Upton, New York, como un depósito de dominio público para estructuras cristalográficas resueltas. El Bank usa un formato uniforme para almacenar coordenadas atómicas y una parte de la conectividad como es derivada de los estudios cristalográficos. En 1999 el Protein Data Bank se desplazó al Research Collaboratory for Structural Biology. Los archivos PDB consisten en registros 80 caracteres cada uno. Usando el modelo de tarjeta perforada, las columnas 1 a 6 contienen un identificador del tipo de registro, las columnas 7 a 70 contienen datos. En las entradas antiguas las columnas 71 a 80 estaban en blanco, aunque podían contener información secuencial añadida por bibliotecas de gestión de programas. En las entradas actuales que se hacen acordes al formato reformado de 1996, aparece otra información. Los primeros 4 caracteres del identificador de registro son suficientes para identificar el tipo de registro, de forma inambigua, y la sintaxis de cada registro es independiente del orden de los registros en cualquier entrada de cualquier macromolécula. Los tipos de registros que interesan a RasMol son ATOM y HETATM que describen la posición de cada átomo. Los registros ATOM/HETATM contienen los nombres estándar de los átomos y las abreviaturas de los residuos, junto con identificadores de secuencia, las coordenadas están en unidades Ångstrom, y factores de ocupación y de movimiento. Los detalles exactos se dan a continuación el formato FORTRAN. La columna "fmt" indica el use del campo en los formatos diferentes formatos PDB, en los de 1992 y anteriores o el de 1996 y posteriores. FORMAT(6A1,I5,1X,A4,A1,A3,1X,A1,I4,A1,3X,3F8.3,2F6.2,1X,I3,2X,A4,2A2)

Columna

Contenido

fmt

1-6

'ÁTOMO' o 'HETATM'

Todos

7-11

Número de serie del átomo (puede haber huecos)

Todos

13-16

Nombre del átomo, en formato estándar IUPAC

Todos

17

Indicador de ubicación alternativa indicado como A, B o C

Todos

18-20

Nombre del resíduo, en formato estándar IUPAC

Todos

23-26

Numero del residuo en la secuencia

Todos

27

Código para inserciones de residuos (i.e. 66A & 66B)

Todos

31-38

coordenada X

Todos

39-46

coordenada Y

Todos

47-54

coordenada Z

Todos

55-60

Ocupación

Todos

61-66

Factor de temperatura

Todos

68-70

Nota al pie

92

73-76

Identificador del segmento (justificado a la izquierda)

96

77-78

Símbolo del elemento (justificado a la derecha)

96

79-80

Carga del átomo

96

Los residuos se cuentan en orden desde el extremo amino en proteínas, y a partir del extremo 5' en ácidos nucleicos. Si la secuencia es conocida, ciertos números seriales de átomos se pueden omitir para permitir la futura inserción de perdidos átomos. En cada residuo, los átomos se ordenan de forma estándar, empezando con el esqueleto (N-C-C-O en proteínas) y procediendo a incrementar alejándonos del carbono alfa, a lo largo de la cadena lateral. Los registros HETATM se usan para definir modificaciones post-transdución y cofactores asociados con la molécula principal. Las grabaciones TER se interpretan como discontinuidades entre cadenas. Si estuvieran presentes, RasMol también inspecciona los registros HEADER, COMPND, HELIX, SHEET, TURN, CONECT, CRYST1, SCALE, MODEL, ENDMDL, EXPDTA y END. Información tal como en el nombre, código de database, fecha de revisión y clasificación de la molécula se extraen de los registros HEADER y COMPND, datos referentes a la estructura secundaria inicial se toman de los campos HELIX, SHEET y TURN, y el fin del archivo puede ser indicado por un registro END.


Interpretación por RasMol de los campos PDB.

Los átomos localizados en 9999.000, 9999.000, 9999.000 se asume que pseudoátomos (de Insight) y son ignorados por RasMol. Los nombres atómicos que empiezan por ' Q' son asumidos como pseudoátomos o marcadores de posición. Cuando un archivo de datos contiene una estructura NMR, puede contener múltiples conformaciones alternativas en un único archivo PDB delimitado por parejas de registros MODEL y ENDMDL. RasMol visualiza todos los modelos NMR contenidos en el archivo. Los nombres de residuos "CSH", "CYH" y "CSM" se consideran seudónimos de cisteina "CYS". Los nombres "WAT", "H20", "SOL" y "TIP" se consideran sinónimos de agua "HOH". El nombre de residuo "D20" es considerado agua pesada "DOD". El nombre de residuo "SUL" se considera ión sulfato "SO4". El nombre de residuo "CPR" se considera cis-proline y se traduce como "PRO". El nombre "TRY"eis considerado un seudónimo de triptófano "TRP". RasMol usa los campos HETATM para definir los grupos predefinidos hetero, water, solvent y ligand. Cualquier grupo con el nombre "HOH", "DOD", "SO4" o "PO4" (o con una conexión alias a alguno de estos nombres por las reglas precedentes) se considera un disolvente y se interpreta que está definido por un campo HETATM. RasMol solo respeta los registros de conectividad CONECT en los archivos PDB que contengan ,emos de 256 átomos. Esto se explica con mas detalles en la sección donde se determina la conectividad de la molécula. Los registros CONECT que definen mas de un enlace se interpretan como especificadores del orden de enlace de ese enlace, i.e. un enlace que se especifica dos veces es un doble enlace y el que se especifica 3 o mas es un triple enlace. Esto no es parte del formato estándar PDB.


Especificación del esquema de color en PDB

RasMol también acepta tipos de registro COLO suplementarios en los archivos PDB. El formato del este registro fue introducido por el programa Raster3D de David Bacon para poder especificar un esquema de colores a la hora de hacer una presentación de una molécula. Esta extensión no se soporta, actualmente, por el formato PDB. El registro COLO mantiene básicamente la misma información de los registros ATOM y HETATM descritos antes. Los colores se asignan a átomos usando proceso de correlación. El campo Mask se usa en el proceso de correspondencia como sigue. Primero RasMol lee y "recuerda" todos los registros ATOM, HETATM y COLO en el orden de entrada. Cuando el esquema de color es el definido por el usuario, RasMol va a través de cada registro ATOM/HETATM por turno, y busca un registro COLO que encaje con todas las columnas desde 7 a 30. El primer registro COLO que se encuentra determina el color y el radio del átomo.

Columna

Contenido

1-6

'COLOR' o 'COLOUR'

7-30

Mask (descrito arriba)

31-38

Componente rojo

39-46

Componente verde

47-54

Componente azul

55-60

Radio de la esfera en Ångstroms

61-70

Comentarios

Note se que los componentes rojo, verde y azul están en las mismas posiciones que los posiciones X, Y, y Z que componen un registro ATOM o HETA, y el radio de van der Waal ocupa el lugar de la ocupación. Los componentes rojo, verde y azul deben estar en el rango de 0 a 1. Para que un registro COLO pueda suministrar las especificaciones de color y radio para uno o mas átomos (e.g. basado en residuo, typo de átomo, o cualquier otra criterio para que las etiquetas se coloquen en las columnas 7 a 30), un carácter "sin sentido" ('don't-care') , el símbolo de sostenido o de número "#" se emplea para eso. Si se encuentra en un registro COLO, encaja cualquier carácter en la correspondiente columna en un registro ATOM/HETATM. El resto de los caracteres también deben encajar. Cuando un átomo no coincide el registro COLO se visualiza en blanco.


Modelos NMR Multiples

RasMol carga todos los modelos NMR que hay en un archivo PDB sin importar que comando se use para abrir el archivo: 'load pdb <nombre de archivo>' o 'load nmrpdb <nombre de archivo>' Una vez que las distintas conformaciones de han cargado pueden ser manipuladas con las expresiones atómicas descritas en 'Expresiones Primitivas'. En particular, la orden 'restrict */1' que restringe la visualización al primero de los modelos.


Formatos de archivos CIF y mmCIF

CIF es el estándar de la IUCr para la presentación de pequeñas moléculas y mmCIF intenta que reemplace a los formatos de campo fijo PDB como herramienta de presentación de macromoléculas. RasMol puede aceptar datos de cualquier de los dos formatos. Existen muchos sitios útiles en la World Wide Web donde se encuentra información sobre herramientas y software relacionado con CIF, mmCIF y donde se pueden encontrar PDBs. Los que se mencionan buenos puntos de comienzo para la exploración: La International Union of Crystallography (IUCr) suministra acceso a programas, diccionarios, documentación y exposiciones de política relacionada con CIF y mmCIF en: IUCr, Chester, England (www.iucr.org/iucr-top/cif/) con muchos lugares espejo (mirrors). El Nucleic Acid Database Project suministra acceso a sus entradas así como software y documentación, con una página sobre mmCIF que da acceso a diccionario y programas en la Rutgers University, New Jersey, USA (http://ndbserver.rutgers.edu/NDB/mmcif) también con muchos espejos (mirror sites). Esta versión de RasMol restringe los valores de las etiquetas CIF y mmCIF esencialmente a las mismas convenciones que se usan en el formato PDB. Así los identificadores de cadena y de conformaciones alternativas se limitan a un solo carácter, los nombres de átomos a 4 caracteres, etc. RasMol interpreta las etiquetas CIF y mmCIF de la siguiente forma:

Etiqueta mmCIF

Etiqueta CIF

Usada para:

 

_struct_biol.details

Info.classification

_database_2.database_code

Info.identcode

_entry.id

 

_struct_biol.id

 

_struct.title

Info.moleculename

 

_chemical_name_common

 

_chemical_name_systematic

 

_chemical_name_mineral

 

 

_symmetry.space_group_name_H-M

_symmetry_space_group_name_H-M

Info.spacegroup

_cell.length_a

_cell_length_a

Info.cell

_cell.length_b

_cell_length_b

 

_cell.length_c

_cell_length_c

 

_cell.angle_alpha

_cell_angle_alpha

 

_cell.angle_alpha

_cell_angle_alpha

 

_cell.angle_beta

_cell_angle_beta

 

_cell.angle_gamma

_cell_angle_gamma

 

 

_atom_sites.fract_transf_matrix[1][1]

_atom_sites_fract_tran_matrix_11

Usada para computar coordenadas ortogonales

...

...

 

_atom_sites.fract_transf_vector[1]

_atom_sites_fract_tran_vector_1

 

...

...

 

_atom_sites.cartn_transf_matrix[1][1]

_atom_sites_cartn_tran_matrix_11

Alternativa a la computación de coordenadas ortogonales

...

...

 

_atom_sites.cartn_transf_vector[1]

_atom_sites_cartn_tran_vector_1

 

...

...

 

_atom_site.cartn_x

_atom_site_cartn_x

Coordenadas atómicas

...

...

 

or

 

_atom_site.fract_x

_atom_site_fract_x

 

...

...

 

 

_struct_conn.id

enlaces

...

 

_geom_bond.atom_site_id_1

_geom_bond_atom_site_label_1

 

...

...

 

 

_struct_conf.id

helices, plegamientos, giros

_struct_sheet_range.id

 

...

 

 

Una búsqueda de la etiqueta deseada se hace a través de múltiples bloques de datos, así un único conjunto de datos puede ser compuesto por múltiples bloques, pero múltiples conjuntos de datos pueden no estará agrupados en el mismo archivo.


Soporte Específico de Máquina

En las siguientes secciones se describe soporte específico para 'Monochrome X-Windows', 'Tcl/Tk IPC', 'UNIX sockets based IPC', 'Compiling RasWin with Borland and MetroWerks'.


Soporte para X-Windows Monocromo

RasMol soporta las muchas estaciones Unix monocromas que habitualmente se encuentran en instalaciones académicas, tales como low-end SUN y NCD X-terminales. La versión X11 de RasMol (cuando se compila en modo de 8 bit) ahora detecta visualizadores X-Windows blanco y negro y se activa de forma automática. El uso de la activación de errores en tiempo de ejecución significa que todas las formas de visualización que están disponibles en RasMol son usables en modo monocromo. Para obtener los mejores resultados, los usuarios experimentados deberían experimentar con el comando set ambient command para asegurarse del máximo contraste en las imágenes resultantes.


Soporte para Tcl/Tk IPC

La versión 4 def la librería gráfica de Tk cambia el protocolo usado para comunicarse entre aplicaciones Tk. LA versión 2.6 de RasMol se modificó de tal forma que se pudiera comunicar tanto con el viejo como con el nuevo protocolo que soportaba la versión 2.5 de RasMol. Aunque las aplicaciones pueden, a través de Tcl/Tk 3.x, comunicarse solo con otras aplicaciones 3.x applications y las de Tcl/Tk 4.x solo con otras aplicaciones 4.x, estos cambios permiten a RasMol comunicarse entre ambos procesos con ambos protocolos (potencialmente de forma concurrente).


Soporte para IPC basado en sockets UNIX

La implementación de RasMol para UNIX soporta comunicación estilo socket BSD. Un mecanismo de comunicación se está desarrollando para VMS, Apple Macintosh y Microsoft Windows. Esto podría llevar a RasMol a visualizar interactívamente los resultados de su computación en un ordenador remoto. El actual protocolo actúa como un servidor TCP/IP en el puerto 21069 tque ejecuta líneas de comandos hasta que el comando 'exit' o 'quit' se teclea. Tla orden exit sale del servidor RasMol, el comando 'quit' simultaneamente desconecta la sesión y acaba la ejecución de RasMol. Esto se puede comprobar con el comando UNIX 'telnet <hostname> 21069'.


Compilando RasWin con Borland y MetroWerks

Un cierto número de cambios se hicieron en el código fuente entre las versiones 2.5 y 2.6 para permitir que la versión de RasMol para Microsoft Windows se pueda compilar con el compilador de Borland C/C++. Estos arreglos incluyen cambios en la librería estándar y código especial para evitar un gazapo en fmemset. Posteriormente se añadieron mas cambios se hicieron en la transición de 2.6 a 2.7 para permitir la compilación con los compiladores de MetroWerks.


Bibliografía

Gráficos moleculares

[1] Nelson Max, "Computer Representation of Molecular Surfaces", IEEE Computer Graphics and Applications, pp.21-29, August 1983.

[2] Arthur M. Lesk, "Protein Architecture: A Practical Approach", IRL Press Publishers, 1991. Molecular Graphics Programs

[3] Per J. Kraulis, "MOLSCRIPT: A Program to Produce both Detailed and Schematic Plots of Protein Structures", Journal of Applied Crystallography, Vol.24, pp.946-950, 1991.

[4] David Bacon and Wayne F. Anderson, "A Fast Algorithm for Rendering Space-Filling Molecule Pictures", Journal of Molecular Graphics, Vol.6, No.4, pp.219-220, December 1988.

[5] David C. Richardson and Jane S. Richardson, "The Kinemage: A tool for Scientific Communication", Protein Science, Vol.1, No.1,pp.3-9, January 1992.

[6] Mike Carson, "RIBBONS 2.0", Journal of Applied Crystallography, Vol.24, pp.958-961, 1991.

[7] Conrad C. Huang, Eric F. Pettersen, Teri E. Klein, Thomas E. Ferrin and Robert Langridge, "Conic: A Fast Renderer for Space-Filling Molecules with Shadows", Journal of Molecular Graphics, Vol.9, No.4, pp.230-236, December 1991. Molecular Biology Algorithms

[8] Wolfgang Kabsch and Christian Sander, "Dictionary of Protein Secondary Structure: Pattern Recognition of Hydrogen-Bonded and Geometrical Features", Biopolymers, Vol.22, pp.2577-2637, 1983.

[9] Michael L. Connolly, "Solvent-Accessible Surfaces of Proteins and Nucleic Acids", Science, Vol.221, No.4612, pp.709-713, August 1983.

[10] Khaled Belhadj-Mostefa, Ron Poet and E. James Milner-White, "Displaying Inter-Main Chain Hydrogen Bond Patterns in Proteins", Journal of Molecular Graphics, Vol.9, No.3, pp.194-197, September 1991.

[11] Mike Carson, "Ribbon Models of Macromolecules", Journal of Molecular Graphics, Vol.5, No.2, pp.103-106, June 1987.

[12] Mike Carson and Charles E. Bugg, "Algorithm for Ribbon Models of Proteins", Journal of Molecular Graphics, Vol.4, No.2, pp.121-122, June 1986.

[13] H. Iijima, J. B. Dunbar Jr. and G. Marshall, "Calibration of Effective van der Waals Atomic Contact Radii for Proteins and Peptides", Proteins: Structure, Functions and Genetics, Vol.2, pp.330-339,1987.

Algoritmos gráficos

[14] J. Foley, A. van Dam, S. Feiner and J. Hughes, "Computer Graphics: Principles and Practice", 2nd Edition, Addison Wesley Publishers, 1990.

[15] J. Cleary and G. Wyvill, "Analysis of an Algorithm for Fast Ray Tracing using Uniform Space Subdivision", The Visual Computer, Vol.4, pp.65-83, 1988.

[16] Thomas Porter,"Spherical Shading", Computer Graphics Vol.12, ACM SIGGRAPH, pp.282-285, 1978.

[17] Jean-Michel Cense, "Exact Visibility Calculation for Space-Filling Molecular Models", Journal of Molecular Graphics, Vol.9, No.3, pp.191-193, September 1991.

[18] Chris Schafmeister, "Fast Algorithm for Generating CPK Images on Graphics Workstations", Journal of Molecular Graphics, Vol.8, No.4, pp.201-206, December 1990.

[19] Bruce A. Johnson, "MSURF: A Rapid and General Program for the Representation of Molecular Surfaces", Journal of Molecular Graphics, Vol.5, No.3, pp.167-169, September 1987.

Formatos de archivo

[20] Frances C. Bernstein et al., "The Protein Data Bank: A Computer-Based Archival File for Macromolecular Structures", Journal of Molecular Biology, Vol.112, pp.535-542, 1977.

[21] Arthur Dalby, James G. Nourse, W. Douglas Hounshell, Ann K. I. Gushurst, David L. Grier, Burton A. Leland and John Laufer, "Description of Several Chemical File Formats Used by Computer Programs Developed at Molecular Design Limited", Journal of Chemical Information and Computer Sciences, Vol.32, No.3, pp.244-255, 1992.

[22] Adobe Systems Inc., "PostScript Language Reference Manual", Addison-Wesley Publishers, Reading, Mass., 1985.

[23] Philip E. Bourne et al., "The Macromolecular Crystallographic Information File (mmCIF)", Meth. Enzymol. (1997) 277, 571-590.

[24] Sydney R. Hall, "The STAR File: a New Format for Electronic Data Transfer and Archiving", Journal of Chemical Information and Computer Sciences, Vol. 31, 326-333, 1991.


| Copying and Distribution | Contents | Installation Instructions |
| Changes | Things To Do | Introduction | Source Code and Binaries |
| RasMol Manual in English | Italian Translation of RasMol 2.7.1 Help File |
Release README |

Actualizao 21 de Abril de 2001.
Herbert J. Bernstein
Bernstein + Sons, 5 Brewster Lane, Bellport, NY 11713-2803, USA
yaya@bernstein-plus-sons.com
+1-631-286-1339

rasmol-2.7.6.0/doc/itrasmol271.hlp000077500000000000000000004211101336403434200165230ustar00rootroot00000000000000RasMol_2.7.1.1 e' un programma per la visualizzazione di molecole in 3D, progettato per la visualizzazione di proteine, acidi nucleici e piccole molecole, basato su RasMol-2.6. di Roger Sayles. Il programma ha come finalita'la visulizzazione di immagini di qualita' per scopi didattici e di divulgazione. RasMol e' compatibile con i seguenti sistemi operativi: Microsoft Windows, Apple Macintosh, UNIX e VMS. Le versioni UNIX e VMS richiedono un display X Windows a 8, 24 o 32 colori(X11R4 o successivo). Il programma legge file di coordinate molecolari e mostra interattivamente la molecola su schermo in una serie di schemi di colori e di rappresentazioni molecolari. Le rappresentazioni attualmente disponibili includono i fili di ferro depth-cued, cilindri ' Dreiding ', sfere da riempire (CPK), sfere e clindri, solidi e nastri biomolecolari, le etichette dell'atomo e le superfici punteggiate. Si puo' accedere alla sezione RasMol help digitando "help " o "help " dalla command line. Per accedere alla lista completa dei comandi di RasMol basta digitare "help commands", oppure, in modo abbreviato "help". Si prega dileggere con attenzione le note riportate nella sezione "help notices". RasMol Copyright (C) Roger Sayle 1992-1999 Versione 2.6x1 Modifiche Copyright (C) Arne Mueller 1998 Versione 2.7.0, 2.7.1 Modifiche Copyright (C) Herbert J. Bernstein 1998-1999 rasmol@bernstein-plus-sons.com ?notice ?notices Questo software e' stato creato da diverse fonti. La maggior parte del codice deriva dalla versione 2.6 di RasMol 2.6, come ideata da Roger Sayle. Vedi: ftp://ftp.dcs.ed.ac.uk/pub/rasmol Il codice di torsione dell'angolo, il nuovo codice POVRAY3 ed altre caratteristiche derivano dalle revisioni 2.6x1 di RasMol curate da Arne Mueller. Vedi: ftp://nexus.roko.goe.net/pub/rasmol Il codice Ramachandran per printer plot deriva da fisipl creato da Frances C. Bernstein. Vedi il programma su nastro della Banca Dati delle Proteine. Le modifiche CIF fanno uso di un archivio basato in parte sull'archivio CBFlib di Paul J. Ellis e Herbert J. Bernstein. Vedi: http://www.bernstein-plus-sons.com/software/CBF Parti della CBFlib sono liberamente basate sul pacchetto software CIFPARSE della NDB presso la Rutgers University. Vedi: http://ndbserver.rutgers.edu/NDB/mmcif/software Per avere informazioni sulle note delle applicazioni digitare i comandi RasMol 'help copying', 'help general', 'help IUCR', 'help CBFlib', e 'help CIFPARSE'. Digitare invece 'help copyright' per ottenere informazioni sulle licenze. Per la versione RasMol V2.6 o per le versioni le precedenti, digitare il comando 'help oldnotice'. ?copyright Copyright RasMol 2.7.1.1 Programma per la visualizzazione di Molecole in 3D 21 Gennaio 2001 Basato su RasMol 2.6 di Roger Sayle Biomolecular Structures Group,Glaxo Wellcome Research & Development Stevenage, Hertfordshire, UK Versione 2.6, Agosto 1995, Versione 2.6.4, Dicembre 1998 Copyright (C) Roger Sayle 1992-1999 e Basato sulle modifiche a cura di Arne Mueller Versione 2.6x1, Maggio 1998 Copyright (C) Arne Mueller 1998 Versione 2.7.0, 2.7.1, 2.7.1.1 Modifiche a cura di Herbert J. Bernstein Bernstein + Sons, P.O. Box 177, Bellport, NY, USA, yaya@bernstein-plus-sons.com 2.7.0 Marzo 1999, 2.7.1 Giugno 1999, 2.7.1.1 Gennaio 2001 Copyright (C) Herbert J. Bernstein 1998-2001 ?copying rasmol Copying RasMol Questa versione si basa su RasMol 2.6_CIF.2, RasMol 2.6x1 e RasMol 2.6.4. Non e' consentito apportare modifiche a RasMol, ma e' consentita e auspicata la copia e la distribuzione gratuita solo alle seguenti condizioni: 1. Se si include la completa documentazione, specialmente il documento NOTICE, in quello che si intende distribuire, o se si forniscono chiare indicazioni su dove e' possibile ottenere una copia della documentazione; e 2. se si forniscono, dove necessario, i dovuti riferimenti citando in maniera appropriata la versione e gli autori; e 3. se non si lascia in alcun modo intendere che gli autori originali vogliano fornire una garanzia di alcun tipo. Se si desidera utilizzare parti di RasMol in qualche altro programma, e' possibile apportare le conseguenti modifiche di RasMol facendo cio' che legalmente si definisce "lavoro derivato" Tutto questo non soltanto e' consentito, ma viene anche incoraggiato dagli autori nell'osservanza delle seguenti procedure: 4. Fornire una documentazione esaustiva di cosa deferisce dalla versione originale di RasMol e come; e 5. Rendere disponibile la fonte del codice modificato. La presente versione di RasMol non e' di pubblico dominio, tuttavia viene concessa liberamente alla comunita' con l'obiettivo di dare un contributo al progresso della scienza. Le eventuali modifiche, pertanto, devono essere apportate in tale ottica, consentendoci poi di poterle includere nelle future versioni di RasMol. ?general ?generalnotice ?general notice General Notice Le seguenti note si riferiscono al presente lavoro nella sua interezza ed ai lavori che esso include: * Le attivita' creative dipendono dal continuo e vivace scambio di idee. Ci sono leggi e regole che stabiliscono diritti e responsabilita' sia per gli autori sia per i fruitori. Con questo avviso non si intende scoraggiare l'uso del software e dei documenti in esso contenuti, ma evitare ogni possibile fraintendimento su termini e condizioni di uso. * Si prega di legere attentamente la seguente nota. Se non dovesse essere comprensibile, anche se solo in parte, si consiglia di ricorrere alla consulenza di un legale prima di utilizzare il software ed i documenti in esso contenuti. Oltre al rispetto dei diritti di copyright, siete pregati di indicare chiaramente i riferimenti dove e' necessario, citando il pacchetto, gli autori e la URL o le altre fonti do cui deriva, o fornendo i riferimenti primari equivalenti in letteratura con gli stessi autori. * Alcuni dei software e dei documenti inclusi all'interno di questo pacchetto sono proprieta' intellettuale di diverse parti, tuttavia cio' non implica che tali diritti siano in qualche modo diminuiti o alienati. * Per i software o documenti sottoposti a Copyright, TUTTI I DIRITTI SONO RISERVATI AI PROPRIETARI DI TALE COPYRIGHT. * Gli autori dei vari documenti e software qui inclusi si sono sforzati di assicurare che la documentazione rispecchi il funzionamento di questi, tuttavia, nel caso in cui si dovessero riscontrare eventuali problemi, la vostra segnalazione ci e' particolarmente gradita. I programmi, i documenti ed ogni file creato dai programmi sono stati forniti **COME SONO** senza alcuna garanzia di correttezza, commerciabilita' o conformita' per uso generale o particolare. * OGNI RESPONSABILITA', PER QUALSIASI CONSEGUENZA AVVERSA DERIVANTE DALL'USO DEI PROGRAMMI O DEI DOCUMENTI O DI QUALSIASI FILE O FILE CREATI DALL'USO DEI PROGRAMMI O DEI DOCUMENTI E' ESCLUSIVAMENTE A CARICO DEI FRUITORI DEI PROGRAMMI O DEI DOCUMENTI O DEI FILE E NON A CARICO DEI RISPETTIVI AUTORI DI QUESTI. La copia e la distribuzione del presente pacchetto, se non si apportano modifiche o prodotti derivati, e' subordinata all'accettazione delle condizioni summenzionate, e al rispetto dei termini e delle condizioni sottoelencati: 1. Se si include la completa documentazione, specialmente il documento NOTICE, in cio' che si intende distribuire, o se si forniscono chiare indicazioni su dove e' possibile ottenere una copia della documentazione; e 2. Se si forniscono, dove necessario, i dovuti riferimenti citando in maniera appropriate la versione e gli autori; e 3. Se non si lasca in alcun modo intendere che gli autori originali vogliano fornire una garanzia di alcun tipo. Inoltre, e' possibile modificare il presente pacchetto e creare prodotti derivati alle seguenti condizioni: 4. Se si fornisce una documentazione esaustiva di cosa deferisce dalla versione originale di RasMol e come; e 5.Se si rende disponibile la fonte del codice modificato. ?old ?oldnotice ?rasmol v2.6 notice RasMol V2.6 Notice La seguente nota si riferisce alla versione diRasMol V 2.6 ed a quelle precedenti. Le informazioni contenute nel presente documento sono soggette a modifiche senza preavviso e cio' non comporta alcun obbligo da parte del fornitore. Il presente pacchetto viene venduto/distribuito a condizione che, non sia noleggiato, rivenduto o dato in prestito, mediante azioni commerciali o altra forma, o altrimenti fatto circolare senza il consenso del fornitore, in nessun'altra forma di pacchetto o copertina diversa da quella originaria. Non e' consentito riprodurre parti del presente manuale o del software di accompagnamento, conservato su sistemi di ricerca sia di tipo ottico sia di tipo magnetico, nastro o altro supporto, o trasmesso in qualsiasi forma o modo, elettronico, meccanico, fotocopie, o altro se non per uso strettamente personale. Il presente prodotto non puo' essere usato nella progettazione, manutenzione, costruzione, operativita' o uso di impianti nucleari, ne' per il volo, in navigazione o come attrezzatura di supporto da terra per la per comunicazione fra aerei. l'autore non sara' responsabile, integralmente o in parte, per le rivendicazioni o per i danni derivanti da tali usi, incluso morte, bancarotta o guerra. ?iucrpolicy ?iucr policy ?iucr policy IUCR Policy La politica diIUCr per la Protezione e la Promozione del File STAR e degli Standard CIF per l' Exchanging and Archiving Electronic Data Premessa Il File di Informazione Cristallografica (CIF)[1] e' uno standard per lo scambio di informazioni promulgate dalla International Union of Crystallography (IUCr). CIF (Hall, Allen & Brown, 1991) e' il metodo raccomandato per sottomettere pubblicazioni alla Acta Crystallographica Section C, e report di determinazioni cristallografiche ad altre sezioni dell'Acta Crystallographica ed a molte altre riviste. La sintassi di un CIF e' un sottoinsieme del formato piu' generale STAR File[2]. Il CIF ed il File STAR sono gli standard sempre piu' usati nelle scienze strutturali per lo scambio di dati e per l'archiviazione, e possiamo ritenere di aver dato un contributo significativo su questi argomenti in altri campi. Dichiarazione di intento L'interesse della IUCr nel File STAR e' uno standard per lo scambio universale di dati per la scienza, e il suo interesse nel CIF, un formato derivato del File STAR, e' uno standard per l'archiviazione e lo scambio di dati della cristallografia e della scienza strutturale. Protezione degli standard Per proteggere il File STAR e i CIF come standard per lo scambio e l'archiviazione di dati elettronici, la IUCr, per conto della comunita' scientifica, * detiene i diritti di autore (copyrights) sugli standard stessi, * possiede i trademarks ssociati ed i marchi di servizi, e * detiene un brevetto sul File STAR. Questi diritti sulla proprieta' intellettuale si riferiscono solamente ai formati di interscambio, e non ai dati contenuti in essi o nel software usato per la creazione, accesso o manipolazione di dati. Promozione degli standard La IUCr, in veste di garante, impone in caso di vendita o distribuzione di software che supportano File STAR o dati CIF, il rispetto delle seguenti condizioni: * I Software che dichiarano di leggere file scritti per gli standard di File STAR o CIF devono essere in grado di estrapolare i dati pertinenti da un file che sia in conformita' con la sintassi dei rispettivi File STAR o CIF. * I Software che dichiarano di scrivere file per gli standard di File STAR o CIF, devono produrre file che siano in conformita' con la sintassi dei rispettivi File STAR, o CIF. * I Software che dichiarano di leggere le definizioni tratte da un dizionario di dati specifici approvato dalla IUCr devono essere in grado di estrarre ogni definizione pertinente in conformita' con la lingua di definizione del dizionario (DDL)[3] ad esso associata. La IUCr, attraverso il suo Comitato sugli standard CIF, dara' assistenza a chiunque sviluppi software al fine di rendere possibile il rispetto delle summenzionate condizioni. Glossario [1] CIF: e' un file di dati che e' in conformita' con la sintassi di file definita alla http://www.iucr.org/iucr-top/cif/spec/index.html [2] STAR File: e' un file di dati che e' in conformita' con la sintassi di file definita alla http://www.iucr.org/iucr-top/cif/spec/star/index.html [3] DDL: e' la lingua usata in un dizionario di dati per definire to voci di dati in terminidi "attributi". I dizionari ad oggi approvati dalla IUCr, e le versioni DDL usate per la creazione dei dizionari stessi, sono elencate alla http://www.iucr.org/iucr-top/cif/spec/ddl/index.html Ultima modifica: 30 September 2000 La politica della IUCR sui Copyright (C) 2000 International Union of Crystallography ?cbflib CBFLIB La seguente nota di reclamo si riferisce alla versione CBFlib V0.1, da cui deriva in parte il presente codice. * I materiali qui forniti sono stati sviluppati grazie al patrocinio del Governo degli Stati Uniti. Ne' gli Stati Uniti, ne' il U.S. D.O.E., ne' l'Universita' Leland Stanford Junior, ne' i suoi impiegati, offrono alcuna garanzia, implicita o esplicita, o si assumono alcuna responsabilita' legale o di qualunque altro tipo riguardo alla accuratezza, esaustivita' o utilita' di ogni informazione, apparato, prodotto o processo, ne' dichiara che il suo uso non potra' infrangere i diritti pivatamente acquisiti. Il riferimento a qualsiasi prodotto, al suo produttore o fornitore non implica, ne' intende implicare approvazione o disapprovazione o efficacia d'uso. Gli Stati Uniti e l'Universita' manterranno sempre il diritto di usare e diffondere i prodotti per qualunque scopo. Notia 91 02 01 ?cifparse CIFPARSE Parti di questo software sono liberamente basate sul pacchetto software CIFPARSE dalla NDB della Rutgers University. Vedi: http://ndbserver.rutgers.edu/NDB/mmcif/software CIFPARSE e' parte dell'applicazione NDBQUERY, un componente del programma per il Nucleic Acid Database Project [ H. M. Berman, W. K. Olson, D. L. Beveridge, J. K. Westbrook, A. Gelbin, T. Demeny, S. H. Shieh, A. R. Srinivasan, e B. Schneider. (1992). Nucleic Acid Database: A Comprehensive Relational Database of Three-Dimensional Structures of Nucleic Acids Biophys J., 63, 751-759.], la cui cooperazione e' fortemente riconosciuta, specialmente nella forma dei concetti di design creati da J. Westbrook. Si prega di assicurarsi che la seguente nota sia presente in CIFPARSE API: Questo programma viene fornito SENZA GARANZIA DI COMMERCIABILITA' O DI ADEGUATEZZA PER SCOPI PARTICOLARI E SENZA ALCUN'ALTRA GARANZIA, ESPRESSA O IMPLICITA. LA RUTGERS NON AFFERMA O GARANTISCE CHE IL SOFTWARE NON POSSA INFRANGERE I DIRITTI DI AUTORE O ALTRI DIRITTI DI PROPRIETA. RasMol e' un programma di grafica molecolare che permette la visualizzazione di proteine, acidi nucleici e piccole molecole. Questo programma e' stato ideato per rendere possibile la visualizzazione, e la produzione di immagini a scopo didattico e di divulgazione. RasMol e' compatibile con i seguenti sistemi operativi e architetture: Microsoft Windows, Apple Macintosh, sistemi UNIX e VMS. Le versioni UNIX e VMS richiedono un display X Windows a 8, 24 o 32 colori (X11R4 o successivo). La versione X Windows di RasMol fornisce supporto opzionale per finestra di dialogo in hardware e comunicazione mediante memoria condivisa e accellerata. (via XInput e le estensioni di MIT- SHM) se queste sono disponibili nell' X Server in uso. Il programma legge file di coordinate molecolari e mostra interattivamente la molecola su schermo in una serie di schemi di colori e di rappresentazioni molecolari. I file di entrata includono, specificamente, i formati Brookhaven Protein Databank (PDB), Tripos Associates' Alchemy y Sybyl Mol2, Molecular Design Limited's (MDL) Mol, Minnesota Supercomputer Centre's (MSC) XYZ (XMol), CHARMm, formato CIF e archivi mmCIF. Se non e' contenuta in archivio l'informazione sul collegamento, RasMol la calcolera' automaticamente. Le rappresentazioni attualmente disponibili includono i fili di ferro depth-cued, cilindri ' Dreiding ', sfere da riempire (CPK), sfere e clindri, solidi e nastri biomolecolari, le etichette dell'atomo e le superfici punteggiate. Si puo' accedere alla sezione di RasMol help digitando "help " o "help " dalla command line. Per accedere alla lista completa dei comandi di RasMol occorre digitare "help commands", oppure semplicemente "help", in modo abbreviato. Si prega di leggere le note riportate nella sezione "help notices". RasMol Copyright (C) Roger Sayle 1992-1999 Version 2.6x1 Mods Copyright (C) Arne Mueller 1998 Version 2.7.0. 2.7.1, 2.7.1.1 Mods Copyright (C) Herbert J. Bernstein 1998-2001 (yaya@bernstein-plus-sons.com) ?commands ?keywords Il programma permette l'esecuzione dei comandi interattivi digitati al prompt di RasMol nella finestra in uso. Ogni comando va dato su un singolo rigo e deve terminare o con un trattino o con un invio. Le parole-chiave si possono digitare indifferentemente con caratteri in maiuscolo o in minuscolo. Tutti gli spazi bianchi sono ignorati, eccetto quelli che separano la parola-chiave dagli argomenti di un comando. Di seguito sono riportati i comandi/parole-chiave attualmente riconosciuti dal programma. Per ulteriori informazioni sulle singole funzioni di RasMol e' necessario digitare "help ". backbone background cartoon centre clipboard colour connect cpk define dots echo English exit hbonds help label load monitor pause print quit refresh renumber reset restrict ribbons rotate save script select set show slab source spacefill Spanish ssbonds star stereo strands structure trace translate wireframe write zap zoom ?backbone Backbone Syntax: backbone {} backbone backbone dash Il comando 'backbone' permette la rappresentazione della sequenza di un polipeptide come una serie di legami che connettono i carboni alfa adiacenti di ciascun aminoacido in una catena. La visualizzazione di questi legami viene attivata e disattivata con il parametro del comando allo stesso modo del comando fili di ferro ( 'wireframe'). Il comando 'backbone off' disattiva la visualizzazione del legame selezionato , e con 'backbone on' o un numero, invece, si attiva. Il numero puo' essere utilizzato per specificare il raggio del cilindro della rappresentazione sia in Angstrom sia in unita' RasMol . Un valore di parametro di 500 (2.0 Angstroms) o maggiore invia un messaggio di errore: "Parameter value too large" (valore di parametro troppo alto: errore). Per colorare gli elementi dello scheletro (Backbone) si utilizza il comando di RasMol 'colour backbone'. Backbone si usa anche come uno dei gruppi predefiniti ("help sets") e come parametro per i comandi 'set hbond' e 'set ssbond'. Il comando di RasMol 'trace' produce uno scheletro dalla superfice liscia, in contrasto con 'backbone' che collega carboni con linee rette. La struttura 'backboneo/oo rappresentata sotto forma di trattini si puo' visualizzare con il comando 'backbone dash'. ?background Background Syntax: background The RasMol 'background' command is used to set the colour of the "canvas" background. The colour may be given as either a colour name or a comma separated triple of Red, Green and Blue (RGB) components enclosed in square brackets. Typing the command 'help colours' will give a list of the predefined colour names recognised by RasMol. When running under X Windows, RasMol also recognises colours in the X server's colour name database. The 'background' command is synonymous with the RasMol 'set background' command. ?cartoon Cartoon Syntax: cartoon {} Il comando di RasMol 'cartoon'(vignetta) visualizza una molecola in 'ribbons' (nastri) secondo il modello (MolScript) di Richardson 'cartoons', rappresentato come nastri spessi. Il modo piu'semplice per ottenere la vignetta (cartoon) di una proteina e' quello di usare l'opzione 'Cartoons' dal menu' 'Display'. Il comando 'cartoon' rappresenta i residui al momento selezionati sotto forma di nastro spesso con una ampiezza specificata dall'argomento del comando. Se si usa il comando senza dare un parametro, l'ampiezza del nastro viene determinata dalla struttura secondaria della proteina, come descritta nel comando 'ribbons'. Per default, i terminali C della catena beta vengono visualizzati come teste di frecce. Per attivarli o disattivarli si usa il comando 'set cartoons'. Per regolare la profondita' si usa invece il comando 'set cartoons '. Il comando 'set cartoons' usato senza parametri riporta queste due opzioni per default al loro valore iniziale. ?center ?centre Centre Syntax: centre {} center {} Il comando di RasMol 'centre' definisce il punto attorno al quale con il comando 'rotate' e le barre di spaziamento si fa ruotare la molecola in oggetto. Senza un parametro il comando centre ripistina il centro di rotazione al centro di gravita' della molecola. Se si specifica una espressione di atomo, RasMol fa ruotare la molecola attorno al centro di gravita' del gruppo di atomi specificati dall'espressione. Quindi, se l'espressione specifica un singolo atomo, quest'ultimo restera' 'immobile' durante la rotazione. Per maggiori informazioni sulle espressioni in RasMol si rimanda su 'help expression'. In alternativa, per ottenere un centro di rotazione e' possibile indicare i tre valori separati dalla virgola ed in parentesi quadra [CenX, CenY, CenZ] in unita' RasMol (1/250 di Angstrom) dal centro di gravita'. ?clipboard Clipboard Syntax: clipboard Il comando di RasMol 'clipboard' invia una copia dell'immagine in uso sul 'clipboard' della grafica locale. Il comando, tuttavia, non si puo' ancora utilizzare su UNIX o macchine VMS. E' stato ideato per semplificare il trasferimento di immagini tra applicazioni in Windows o Apple Macintosh. Se si usa RasMol su sistemi UNIX o VMS e' possibile ottenere questa funzione generando una immagine raster in un formato che il ricettore del programma puo' leggere con il comando di RasMol 'write'. ?color ?colour Colour Syntax: colour {} color {} Questo comando rende possibile l'assegnazione di un colore ad un atomo o ad altri oggetti dell'area selezionata. Il colore viene assegnato sia definendo il nome del colore sia la componente tripla di tre colori Rosso Verde e Azzurro (RVA) separati da una virgola in parentesi quadra. Il comando 'help colours' fornisce la lista di tutti i nomi dei colori predefiniti che sono riconosciuti da RasMol. Gli oggetti che si possono colorare sono 'atomi', 'bonds',(legami) 'backbone',(scheletro) 'ribbons', (nastri) 'labels'( etichette), 'dots', ( punti) 'hbonds' (legami h) e 'ssbonds' (legami ss). Se non si specifica alcun oggetto, il programma per default sceglie come parola atomo. Alcuni tipi di oggetti hanno uno schema di colori definito. Lo schema 'none' (nessuno) si puo' applicare a tutti gli oggetti eccetto atomi e punti, e dunque gli oggetti selezionati non hanno un colore proprio, ma assumono il colore dei loro atomi associati. (cioe' gli atomi a cui si collegano). Gli oggetti 'Atom' (atomo) possono anche essere colorati tramite 'alt', 'amino', 'chain', 'charge', 'cpk', 'group', 'model', 'shapely', 'structure', 'temperature' o 'user', mentre con 'type' si possono anche colorare i legami di idrogeno, e con 'electrostatic potential' le superfici punteggiate. Per maggiori informazioni selezionare 'help colour '. ?connect Connect Syntax: connect {} Il comando di RasMol 'connect' si usa per chiedere al programma di (ri)calcolare la connettivita' della molecola in uso. Cio' automaticamente scartera' le informazioni sulla connettivita' contenute nel file di entrata. Il comando 'connect false' utilizza un algoritmo euristico che e' idoneo a determinare i legami in biomolecole ampie come come proteine e acidi nucleici. Il comando "connect true" utilizza un algoritmo piu' lento che si basa su raggi covalenti e che e' piu' indicato per molecole piccole che contano elementi inorganici o anelli sforzati. Se non viene fornito alcun parametro, RasMol determina quale algoritmo usare basandosi sul numero di atomi nel file. Con un numero di atomi maggiore di 255 RasMol ricorre alla implementazione piu' veloce. Questo e' il metodo usato per determinare i legami, se necessario, quando una molecola viene inizialmente letta utilizzando il comando 'load'. ?define Define Syntax: define Il comando di RasMol 'define' permette all'utente di associare un gruppo di atomi arbitrario con un unico identificatore. Cio' permette la definizione di gruppi definiti dall'utente. Questi gruppi sono dichiarati staticamente, cioe' una volta definiti i contenuti del gruppo non cambia, anche se l'espressione che li definisce dipende dalla attuale trasformazione e rappresentazione della molecola. ?dot surface ?surface ?dots Dots Syntax: dots {} dots Il comando di RasMol 'dots' si usa per generare una superficie punteggiata van der Waals attorno all'atomo al momento selezionato. Le superfici punteggiate visualizzano punti intervallati da spazi regolari su una sfera del raggio di van der Waals su ogni atomo selezionato. I punti che si trovano all'interno del raggio di van der Waals di qualsiasi atomo (selezionato o no) non vengono visualizzati. Il comando 'dots on' cancella una qualsiasi superficie punteggiata esistente e genera una superficie punteggiata attorno all'atomo al momento selezionato con una densita' di punti pari a 100 per default. Il comando 'dots off' cancella ogni superficie punteggiata esistente. E' possibile stabilire l'intensita' numerica dei pnti fornendo un parametro numerico tra 1 e 1000. Questo valore corrisponde approssimativamente al numero di punti presenti sulla superficie di un atomo di grandezza media. Per default, il colore di ogni punto sulla superficie punteggiata corrisponde a quelo dell'atomo piu' vicino. Per cambiare il colore dell'intera superficie punteggiata si utilizza il comando 'colour dots'. ?echo Echo Syntax: echo {} Il comando di RasMol 'echo' si usa per visualizzare un messaggio nella finestra dei comandi di RasMol. Il parametro della stringa si puo' delimitare in caratteri separati dalle doppie virgole. Se non si specifica alcun parametro, il comando 'echo' visualizza una riga bianca. Questo comando e' particolarmente utile per visualizzare testi dall'interno di un file 'script' di RasMol. ?english English Syntax: English Il comando di RasMol 'English' riporta i menu' ed i messaggi nella versione in lingua inglese. Il comando 'Spanish'in lingua spagnola. ?hbond ?hbonds HBonds Syntax: hbonds {} hbonds Il comando di RasMol 'hbond' si usa per rappresentare il legame di idrogeno del backbone (scheletro) della molecola di proteina. Questa informazione e' utile per stabilire la struttura secondaria della proteina. I legami di idrogeno sono rappresentati sia in linee punteggiate sia in cilindri tra i residui del donatore e del ricevente. La prima volta che si usa il comando 'hbond', il programma ricerca la struttura della molecola per trovare i residui legati all'idrogeno per poi riportare il numero di legami all'utente. Il comando 'hbonds on' visualizza i legami selezionati come linee punteggiate, e 'hbonds off' ne elimina la visualizzazione. Per determinare il colore di tali ogetti si utilizza il comando 'colour hbond' command. Inizialmente, ogni legame di idrogeno assume il colore degli atomi a cui e' connesso. Per default le linee punteggiate sono disegnate tra l'ossigeno ricevente e il nitrogeno donante. Utilizzando il comando 'set hbonds' si possono invece usare le posizioni dell'alfa carbonio degli appropriati residui. Cio' e' particolarmente utile quando si esaminano le proteine nella loro struttura scheletrica. ?help Help Syntax: help { {}} ? { {} Il comando di RasMol 'help' fornisce aiuto on-line sull'argomento richiesto. ?labels ?label Label Syntax: label {} label Il comando di RasMol 'label' consente la formattazione arbitraria di una stringa di testo da associare ad ogni atomo selezionato al momento. Questa stringa puo' contenere, gia' inseriti, 'expansion specifiers' (specificatori di espansione) che visualizzano le proprieta' dell'atomo che viene etichettato. Uno specificatore di estensione consiste in un carattere '%' seguito da un singolo carattere alfabetico che specifica la proprieta' da visualizzare (come per la sintassi printf di C). Si puo' visualizzare un carattere '%' reale utilizzando lo specificatore di espansione '%%'. Con il comando 'label off' si disattivano le etichette assegnate agli atomi al momento selezionati. Per default, se non si fornisce alcuna stringa come parametro, RasMol utilizza le etichette appropriate per la molecola attuale. Con il comando 'colour label' e' possibile cambiare il colore di ogni etichetta. Per default, ogni etichetta assume il colore dell'atomo a cui si riferisce. Per modificare le dimensioni e la spaziatura del testo si usa il comando 'set fontsize' command. Lo spessore dei tratti nel testo visualizzato puo' essere modificato con il comando 'set fontstroke. Per consultare la lista di specificatori di espansione, digitare "help specifiers". ?expansion ?specifiers ?expansion specifiers ?label specifiers Label Specifiers Gli specificatori di etichette sono sequenze di caratteri inclusi nella stringa del parametro dato al comando di RasMol 'label'. Questi specificatori vengono poi descritti quando si richiamano le etichette per visualizzare le proprieta' associate all'atomo che si vuole etichettare. La seguente tabella elenca gli attuali specificatori di espansione. Lo specificatore '%%'fa eccezione rispetto agli altri e viene visualizzato come singolo carattere '%'. %a Atom Name %b %t B-factor/Temperature %c %s Chain Identifier %e Element Atomic Symbol %i Atom Serial Number %n Residue Name %r Residue Number %M NMR Model Number (with leading "/") %A Alternate Conformation Identifier (with leading ";") ?load Load Syntax: load {} Per caricare un file di coordinate molecolari in RasMol: i formati file di molecole validi sono 'pdb' (Protein Data Bank format), 'mdl' (Molecular Design Limited's MOL file format), 'alchemy' (Tripos' Alchemy file format), 'mol2' (Tripos' Sybyl Mol2 file format), 'charmm' (CHARMm file format), 'xyz' (MSC's XMol XYZ file format), 'mopac' (J. P. Stewart's MOPAC file format) o 'cif' (IUCr CIF or mmCIF file format). Se non e' specificato alcun formato, il programma per default assegns 'PDB', 'CIF', o 'mmCIF' . Si possono caricare piu' molecole alla volta, fino ad un massimo di 5. Il comando di RasMol 'zap' si utilizza per cancellare una molecola prima di caricarne un'altra, mentre 'molecule ' seleziona la molecola che si desidera manipolare. Il comando 'load' seleziona tutti gli atomi nella molecola, la centra sullo schermo e la rende secondo il modello wireframe colorato in CPK. Se la molecola non contiene legami (cioe' contiene solo carboni alfa), questa viene rappresentata come scheletro (backbone) carbonio alfa. Se il file specifica un numero di legami inferiore a quello degli atomi, il programma autodetermina la connettivita' utilizzando il comando 'connect'. Il comando 'load inline' consente anche di archiviare le coordinate dell'atomo in script per facilitare l'integrazione con i browser WWW. Un comando load eseguito in un file di script puo' specificare la parola-chiave 'inline' invece del nome di file convenzionale. Questa opzione specifica che le coordinate della molecola da caricare sono archiviate nello stesso file che sta al momento eseguendo i comandi. ?monitor Monitor Syntax: monitor monitor {} Il comando di RasMol 'monitor' consente la visualizzazione di indictori di distanza (distance monitor). Un distance monitor e' una linea tratteggiata (punteggiata) tra una coppia qualsiasi di atomi, opzionalmente etichettata con la distanza che li separa. Il comando di RasMol 'monitor ' attiva il distance monitor tra i due atomi specificati dai numeri di serie dell'atomo, indicati come parametri. Gli indicatori di distanza (Distance monitors) si attivano o disattivano con il comando 'monitors off'. Per default, gli indicatori visulaizzano la distanza tra i due punti estremi come una etichetta al centro dell'indicatore. Queste etichette si attivano o disattivano con il comando 'set monitors on' e'set monitors off'. Come avviene per molte altre rappresentazioni, il colore dell'indicatore deriva da quello dei due punti estremi. E' possibile modificarlo con il comando 'colour monitors'. I distance monitors si possono aggiungere interattivamente ad una molecola con il mouse, utilizzando il comando 'set picking monitor'. Un click del mouse su un atomo lo identifica sulla command line di RasMol. Inoltre, ogni atomo selezionato con un click incrementa un modulo contatore in modo che, ogni secondo atomo visualizza la distanza tra questo ed il precedente. Il tasto Maiuscolo (shift) puo' servire per formare indicatori di distanza tra un dato atomo e molte altre posizioni. Per rimuovere un distance monitor occorre selezionare una seconda volta la coppia di atomi unita dall'indicatore. ?pause Pause Syntax: pause wait Il comando di RasMol 'pause' si usa in file di script per bloccare temporaneamente la manipolazione locale con il mouse, per poi ripristinarla digitando un tasto qualsiasi della tastiera. Il tasto 'Wait' e' sinonimo di 'pause'. Questo comando si puo' eseguire in file di script di RasMol per sospendere la sequenza di comandi dati in modo da consentire all'utente di esaminare l'immagine corrente. Quando RasMol esegue un comando 'pause' in un file di script, il programma sospende l'esecuzione del resto del file, rinnova l'immagine sullo schermo e ne permette la manipolazione con il mouse e con le barre di spaziamento, o ridimensionando la finestra grafica. Una volta battuto un tasto, il controllo ritorna al file di script alla linea che segue il comando 'pause'. Quando lo script e' in pausa tutti i comandi sono disattivati, ma la molecola puo' ugualmente ruotare, traslare, scalare, essere selezionata e orientata lungo il piano di sezione (slab). ?print Print Syntax: print Il comando di RasMol 'print' invia l'immagine in uso alla stampante locale prestabilita, se non e' specificata un'altra. Nota: questo comando non e' ancora supportato in ambiente UNIX o VMS. Si fa ricorso ai driver di stampanti di Microsoft Windows e Apple Macintosh. Per esempio, le immagini si possono stampare direttamente su una stampante a matrice di punti. Quando si usa RasMol in ambiente UNIX o su sistemi VMS questa funzionalita' si puo' ottenere generando un file in formato PostScript con i comandi di RasMol 'write ps' o 'write vectps' e poi stampa, oppure generando un file di immagine raster e usando un programma di servizio (utility) per stamparlo sulla stampante locale. ?exit ?quit Quit Syntax: quit exit Per uscire dal programma: i comandi di RasMol 'exit' e 'quit' sono sinonimi, eccetto quando si e' negli script a catena (nested). In questo caso, 'exit' termina solo il livello corrente, mentre 'quit' termina tutti gli altri livelli. ?refresh Refresh Syntax: refresh Il comando di RasMol 'refresh' ridisegna l'immagine corrente. Cio' e' utile negli script per assicurare l'attuazione di una lista completa di cambiamenti di parametri. ?renum ?renumber Renumber Syntax: renumber {{-} } Il comando di RasMol 'renumber' numera in sequenza i residui in una catena macromolecolare. Il parametro opzionale specifica il valore del primo residuo nella sequenza. Per default, questo valore e' uno. Per le proteine, ogni aminoacido e' numerato consecutivamente dal terminale N fino a C. Per gli acidi nucleici ogni base e' numerata dal terminale 5' terminus al terminale 3'. Tutte le catene nel database corrente sono rinumerate e gli spazi nella sequenza originale sono ignorati. Il valore per la numerazione puo' essere negativo. ?reset Reset Syntax: reset Il comando di RasMol 'reset' ripristina la trasformazione dell'immagine originale ed il centro di rotazione. La scala di valore e' per default 'zoom 100', il centro di rotazione si trova al centro geometrico della molecola attualmente caricata; con 'centre all' questo centro si sposta al centro dello schermo ed il punto di osservazione resta per default quello stabilito inizialmente. Questo comando non va confuso con quello di RasMol 'zap' che invece cancella la molecola attualmente archiviata, e riporta il programma al suo stato iniziale. ?restrict Restrict Syntax: restrict {} Il comando di RasMol 'restrict' definisce l'area della molecola attualmente selezionata e disabilita contemporaneamente la rappresentazione di quelle parti della molecola (quasi la maggioranza) che non sono state piu' selezionate. Tutti i comandi di RasMol successivi, che modificano il colore di una molecola o la sua rappresentazione, rispondono solo sull'area selezionata al momento. Il parametro di un comando 'restrict' e' una espressione di atomo di RasMol che viene valutata pero ogni atomo della molecola in uso. Questo comando e' molto simile al comando di RasMol 'select', ma differisce da 'restrict' perche' quest'ultimo disabilita le rappresentazioni 'wireframe', 'spacefill' e 'backbone' nell'area non selezionata. Per maggiori informazioni sulla espressione di un atomo in RasMol, digitare 'help expressions'. ?ribbon ?ribbons Ribbons Syntax: ribbons {} ribbons Il comando di RasMol 'ribbons' (nastri) visualizza la proteina attualmente caricata o l'acido nucleico come un nastro "ribbon" solido e dalla superficie liscia che passa lungo lo scheletro della proteina. Il nastro si visualizza tra gli aminoacidi dei carboni alfa selezionati. E' possibile modificare il colore del nastro con il comando di RasMol 'colour ribbon'. Se il colore del nastro e' 'none' (come per default), il colore che assume deriva dal carboni alfa in ciascuna posizione per la sua lunghezza. L' ampiezza del nastro in ogni posizione e' determinata dal parametro opzionale nelle unita' di RasMol. Per default l'ampiezza del nastro deriva dalla struttura secondaria della proteina o un valore costante di 270 (2.88 Angstroms) per acidi nucleici. L'ampiezza delle eliche dell'alfaproteina e dei foglietti beta e' per default 380 (1.52 Angstroms) e 100 (0.4 Angstroms) per i giri e bobina casuale. L'assegnazione della struttura secondaria deriva o dal file PDB o viene calcolata utilizzando l'algoritmo DSSP come per il comando 'structure'. Questo comando e' simile al comando di the RasMol 'strands' che rende il nastro biomolecolare come curve depth-cued parallele. ?rotate Rotate Syntax: rotate {-} La rotazione della molecola su assi specifiche. I valori consentiti per il parametro di asse sono"x", "y" e "z". Il valore intero stabilisce in gradi l'angolo su cui la struttura deve ruotare. Per le assi X e Y , i valori positivi partono rispettivamente dal punto piu' vicino in alto a destra, ed i valori negativi in basso a sinistra. Per le assi Z , una rotazione positiva avviene in senso orario, negativa in senso antiorario. ?save Save Syntax: save {pdb} save mdl save alchemy save xyz Il comando 'saveo/oo riguarda il gruppo di atomi al momento selezionato in un file Protein Data Bank (PDB), MDL, Alchemy (tm) o XYZ. La differenza esistente tra questo comando ed il comando di RasMol 'write' e' stata eliminta, eccetto che senza uno specificatore di formato 'save' crea un file "PDB", mentre 'write' genera una immagine "GIF". ?source ?scripts ?script Script Syntax: script Il comando di RasMol 'script' legge un gruppo di comandi di RasMol in sequenza da un file di testo e li esegue. Cio' consente di memorizzare le sequenze di comandi comunemente usati e di richiamarli con un singolo comando. Un file RasMol di script puo' contenere un ulteriore comando arrivando ad una 'profondita'' massima di 10, il che consente di effettuare complicate sequenze di azioni. RasMol ignora tutti i caratteri dopo il primo '#' su ogni rigo per poter annotare gli script. I file di script sono spesso annotati anche con il comando di RasMol 'echo'. Il modo piu' comune di generare un file di script in RasMol e' quello di usare i comandi 'write script' o 'write rasmol' per produrre la sequenza di comandi che sono necessari per generare l'immagine attuale, la rappresentazione ed il colore della molecola attualmente visualizzata. Il comando di RasMol 'source' e' sinonimo del comando 'script'. ?select Select Syntax: select {} Definisce l'area selezionata della molecola. Tutti i comandi successivi di RasMol che manipolano una molecola o ne modificano il colore o la rappresentazione riguardano soltanto l'area selezionata. Il parametro di un comando select e' una espressione RasMol interpretata per ogni atomo della molecola sulla quale si sta operando. La parte della molecola attualmente selezionata (attiva) riguarda quegli atomi che determinano l'interpretazione della espressione come vera. Per definire la molecola intera si utilizza il comando di RasMol select all. Il comportamento del comando 'select' privo di parametri e' determinato da rasMol con i parametri 'hetero' e 'hydrogen'. Per maggiori informazioni sulle espressioni dell'atomo in RasMol, digitare a "help expression Set Syntax: set {