forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
01e0beda67
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Axel Kohlmeyer is the current maintainer of the msi2lmp tool.
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Please send any inquiries about msi2lmp to the lammps-users mailing list.
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24 Oct 2015 Axel Kohlmeyer <akohlmey@gmail.com>
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Added check to make certain that force field files
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are consistent with the notation of non-bonded parameters
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that the msi2lmp code expects. For Class 1 and OPLS-AA
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the A-B notation with geometric mixing is expected and for
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Class 2 the r-eps notation with sixthpower mixing.(
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11 Sep 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Refactored ReadMdfFile.c so it more consistently honors
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the MAX_NAME and MAX_STRING string length defines and
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potentially handles inputs with long names better.
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27 May 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Added TopoTools style type hints as comments to all Mass, PairCoeff,
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BondCoeff, AngleCoeff, DihedralCoeff, ImproperCoeff entries.
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This should make it easier to identify force field entries with
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the structure and force field map in the data file later.
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06 Mar 2014 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a bug in handling of triclinic cells, where the matrices to
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convert to and from fractional coordinates were incorrectly built.
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26 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Implemented writing out force field style hints in generated data
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files for improved consistency checking when reading those files.
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Also added writing out CGCMM style comments to identify atom types.
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08 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a memory access violation with Class 2 force fields.
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Free all allocated memory to better detection of memory errors.
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Print out version number and data with all print levels > 0.
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Added valgrind checks to the regression tests
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08 Oct 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed a memory access violation with Class 2 force fields.
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Free all allocated memory to better detection of memory errors.
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Print out version number and data with all print levels > 0.
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Added valgrind checks to the regression tests
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02 Aug 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Added rudimentary support for OPLS-AA based on
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input provided by jeff greathouse.
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18 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Added support for writing out image flags
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Improved accuracy of atom masses
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Added flag for shifting the entire system
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Fixed some minor logic bugs and prepared
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for supporting other force fields and morse style bonds.
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12 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Fixed the bug that caused improper coefficients to be wrong
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Cleaned up the handling of box parameters and center the box
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by default around the system/molecule. Added a flag to make
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this step optional and center the box around the origin instead.
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Added a regression test script with examples.
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1 Jul 2013 Axel Kohlmeyer <akohlmey@gmail.com>
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Cleanup and improved port to windows.
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Removed some more static string limits.
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Added print level 3 for additional output.
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Make code stop at missing force field parameters
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and added -i flag to override this.
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Safer argument checking.
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Provide short versions for all flags.
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23 Sep 2011
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added support for triclinic boxes
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see msi2lmp/TriclinicModification.pdf doc for details
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-----------------------------
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msi2lmp V3.6 4/10/2005
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This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
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program to produce a LAMMPS data file.
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1. Building msi2lmp
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Use the Makefile in the src directory. It is
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currently set up for gcc. You will have to modify
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it to use a different compiler.
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2. Testing the program
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There are several pairs of input test files in the format generated
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by materials studio or compatible programs (one .car and one .mdf
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file each) in the test directory. There is also a LAMMPS input to
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run a minimization for each and write out the resulting system as
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a data file. With the runtests.sh script all of those inputs are
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converted via msi2lmp, then the minimization with LAMMPS is run
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and the generated data files are compared with the corresponding
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files in the reference folder. This script assumes you are on a
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unix/linux system and that you have compile a serial LAMMPS executable
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called lmp_serial with make serial. The tests are groups by the
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force fields they use.
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3. To run the program
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The program is started by supplying information at the command prompt
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according to the usage described below.
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USAGE: msi2lmp.exe <ROOTNAME> {-print #} {-class #} {-frc FRC_FILE}
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{-ignore} {-nocenter} {-shift # # #}
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-- msi2lmp.exe is the name of the executable
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-- <ROOTNAME> is the base name of the .car and .mdf files
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-- -2001
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Output lammps files for LAMMPS version 2001 (F90 version)
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Default is to write output for the C++ version of LAMMPS
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-- -print (or -p)
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# is the print level 0 - silent except for error messages
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1 - minimal (default)
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2 - verbose (usual for developing and
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checking new data files for consistency)
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3 - even more verbose (additional debug info)
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-- -ignore (or -i) ignore errors about missing force field parameters
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and treat them as warnings instead.
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-- -nocenter (or -n) do not recenter the simulation box around the
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geometrical center of the provided geometry but
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rather around the origin
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-- -oldstyle (or -o) write out a data file without style hints
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(to be compatible with older LAMMPS versions)
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-- -shift (or -s) translate the entire system (box and coordinates)
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by a vector (default: 0.0 0.0 0.0)
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-- -class (or -c)
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# is the class of forcefield to use (I or 1 = Class I e.g., CVFF)
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(O or 0 = OPLS-AA)
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(II or 2 = Class II e.g., CFFx)
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default is -class I
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-- -frc (or -f) specifies name of the forcefield file (e.g., cff91)
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If the file name includes a directory component (or drive letter
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on Windows), then the name is used as is. Otherwise, the program
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looks for the forcefield file in $MSI2LMP_LIBRARY (or %MSI2LMP_LIBRARY%
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on Windows). If $MSI2LMP_LIBRARY is not set, ../frc_files is used
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(for testing). If the file name does not end in .frc, then .frc
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is appended to the name.
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For example, -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY
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or ../frc_files)
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-frc cff/cff91 (assumes cff91.frc is in cff)
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-frc /usr/local/forcefields/cff95
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(assumes cff95.frc is in /usr/local/forcefields/)
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By default, the program uses $MSI2LMP_LIBRARY/cvff.frc or
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../frc_files/cvff.frc depending on whether MSI2LMP_LIBRARY is set.
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-- the LAMMPS data file is written to <ROOTNAME>.data
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protocol and error information is written to the screen.
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****************************************************************
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*
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* msi2lmp
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*
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* This is the third version of a program that generates a LAMMPS
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* data file based on the information in MSI .car (atom
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* coordinates), .mdf (molecular topology) and .frc (forcefield)
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* files. The .car and .mdf files are specific to a molecular
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* system while the .frc file is specific to a forcefield version.
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* The only coherency needed between .frc and .car/.mdf files are
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* the atom types.
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*
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* The first version was written by Steve Lustig at Dupont, but
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* required using Discover to derive internal coordinates and
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* forcefield parameters
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*
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* The second version was written by Michael Peachey while an
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* intern in the Cray Chemistry Applications Group managed
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* by John Carpenter. This version derived internal coordinates
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* from the mdf file and looked up parameters in the frc file
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* thus eliminating the need for Discover.
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*
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* The third version was written by John Carpenter to optimize
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* the performance of the program for large molecular systems
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* (the original code for deriving atom numbers was quadratic in time)
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* and to make the program fully dynamic. The second version used
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* fixed dimension arrays for the internal coordinates.
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*
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* The current maintainer is only reluctantly doing so because John Mayo no longer
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* needs this code.
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*
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* V3.2 corresponds to adding code to MakeLists.c to gracefully deal with
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* systems that may only be molecules of 1 to 3 atoms. In V3.1, the values
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* for number_of_dihedrals, etc. could be unpredictable in these systems.
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*
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* V3.3 was generated in response to a strange error reading a MDF file generated by
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* Accelys' Materials Studio GUI. Simply rewriting the input part of ReadMdfFile.c
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* seems to have fixed the problem.
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*
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* V3.4 and V3.5 are minor upgrades to fix bugs associated mostly with .car and .mdf files
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* written by Accelys' Materials Studio GUI.
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*
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* V3.6 outputs to LAMMPS 2005 (C++ version).
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*
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* Contact: Kelly L. Anderson, kelly.anderson@cantab.net
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*
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* April 2005
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@ -0,0 +1,10 @@
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Set the environment variable MSI2LMP_LIBRARY or copy cvff.frc and cff9*.frc
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or any other *.frc files (which you have license to use) to this directory
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for use with msi2lmp.
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Note that LAMMPS does not distribute Accelrys (or old BioSym)
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force field files, since they are proprietary. All the
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files in this directory that are part of the LAMMPS distribution
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are are openly available files that are in the public domain.
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File diff suppressed because it is too large
Load Diff
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!CLAYFF forcefield
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#atom_types cvff
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!Ver Ref Type Mass Element Connections Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 1 st 28.08550 Si 4
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1.0 1 ao 26.98154 Al 6
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1.0 1 at 26.98154 Al 4
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1.0 1 mgo 24.30500 Mg 6
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1.0 1 cao 40.08000 Ca 6
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1.0 1 feo 55.84700 Fe 6
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1.0 1 lio 6.941000 Li 6
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1.0 1 ob 15.99940 O 2
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1.0 1 obss 15.99940 O 3
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1.0 1 obts 15.99940 O 2
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1.0 1 obos 15.99940 O 2
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1.0 1 ohs 15.99940 O 2
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1.0 1 oh 15.99940 O 2
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1.0 1 oh- 15.99940 O 1
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1.0 1 o* 15.99940 O 2
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1.0 1 ho 1.007970 H 1
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1.0 1 h* 1.007970 H 1
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1.0 1 Na 22.99000 Na 0
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1.0 1 K 39.10 K 0
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1.0 1 Cs 132.9100 Cs 0
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1.0 1 Ca 40.07980 Ca 0
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1.0 1 Ba 137.3300 Ba 0
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1.0 1 Mg 24.3050 Mg 0
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1.0 1 Sr 87.6200 Sr 0
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1.0 1 Pb 207.2000 Pb 0
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1.0 1 Cl 35.45300 Cl 0
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#equivalence cvff
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> Equivalence table for any variant of cvff
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 1 h h h h h h
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#auto_equivalence cvff_auto
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
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! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
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!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
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2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
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#hbond_definition cvff
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#morse_bond cvff
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> E = D * (1 - exp(-ALPHA*(R - R0)))^2
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!Ver Ref I J R0 D ALPHA
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!---- --- ---- ---- ------- -------- -------
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2.3 23 no o- 1.2178 140.2486 2.0000
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#quadratic_bond cvff
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> E = K2 * (R - R0)^2
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!Ver Ref I J R0 K2
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!---- --- ---- ---- ------- --------
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2.1 28 oh ho 1.0000 553.9350
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2.1 28 ohs ho 1.0000 553.9350
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|
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#quadratic_angle cvff
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|
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> E = K2 * (Theta - Theta0)^2
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!Ver Ref I J K Theta0 K2
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!---- --- ---- ---- ---- -------- -------
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2.3 23 cp cp c' 120.0000 34.6799
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#torsion_1 cvff_auto
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|
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> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
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!Ver Ref I J K L Kphi n Phi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c_ n3n_ * 0.0500 3 0.
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#out_of_plane cvff_auto
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> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
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!Ver Ref I J K L Kchi n Chi0
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!---- --- ---- ---- ---- ---- ------- ------ -------
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2.0 18 * c'_ * * 10.0000 2 180.0000
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#nonbond(12-6) cvff
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@type A-B
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@combination geometric
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> E = Aij/r^12 - Bij/r^6
|
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> where Aij = sqrt( Ai * Aj )
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||||
> Bij = sqrt( Bi * Bj )
|
||||
|
||||
!Ver Ref I A B
|
||||
!---- --- ---- ----------- -----------
|
||||
1.0 1 st 12.3645 0.00954
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1.0 1 ao 196.1446 0.03230
|
||||
1.0 1 at 12.3645 0.00954
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||||
1.0 1 mgo 1636.3265 0.07688
|
||||
1.0 1 cao 17814.73 0.5987
|
||||
1.0 1 feo 702.54 0.0504
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||||
1.0 1 lio 112.01 0.0201
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||||
1.0 1 ob 629358.0000 625.50000
|
||||
1.0 1 obss 629358.0000 625.50000
|
||||
1.0 1 obts 629358.0000 625.50000
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||||
1.0 1 obos 629358.0000 625.50000
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||||
1.0 1 ohs 629358.0000 625.50000
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||||
1.0 1 oh 629358.0000 625.50000
|
||||
1.0 1 oh- 629358.0000 625.50000
|
||||
1.0 1 o* 629358.0000 625.50000
|
||||
1.0 1 ho 0.00000001 0.00000
|
||||
1.0 1 h* 0.00000001 0.00000
|
||||
1.0 1 Na 14763.1719 87.65132
|
||||
1.0 1 K 754506.86 549.37
|
||||
1.0 1 Cs 3998193.96 1264.63
|
||||
1.0 1 Ca 125966.6068 224.46969
|
||||
1.0 1 Ba 1799606.56 582.25
|
||||
1.0 1 Mg 1369.00 69.22
|
||||
1.0 1 Sr 1185860.37 688.73
|
||||
1.0 1 Pb 861150.71 638.08
|
||||
1.0 1 Cl 21081006.97 2905.31
|
||||
|
||||
|
||||
#bond_increments cvff
|
||||
|
||||
!Ver Ref I J DeltaIJ DeltaJI
|
||||
!---- --- ---- ---- ------- -------
|
||||
2.3 23 no o- 0.1684 -0.1684
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||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
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|
@ -0,0 +1,237 @@
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!BIOSYM forcefield 1
|
||||
|
||||
! This is a modified version of msi2lmp for use specifically wtih the
|
||||
! OPLS force field. No out-of-plane or cross-terms are included.
|
||||
! Atom types from SPC water and CLAYFF are also included.
|
||||
|
||||
|
||||
#atom_types cvff
|
||||
|
||||
> Masses from CRC 1973/74 pages B-250.
|
||||
|
||||
!Ver Ref Type Mass Element Connections Comment
|
||||
!---- --- ---- ---------- ------- -----------------------------------------
|
||||
1.0 1 HC 1.007970 H 1 H, RH, alkanes
|
||||
1.0 1 HO 1.007970 H 1 H(O), ROH
|
||||
1.0 1 HS 1.007970 H 1 H(S), RSH
|
||||
1.0 1 HM 1.007970 H 1 H(C), CH3OH
|
||||
1.0 1 CT 12.011150 C 4 Aliphatic C
|
||||
1.0 1 OH 15.999400 O 2 O, ROH
|
||||
1.0 1 SH 32.064000 S 2 S, RSH
|
||||
1.0 1 S 32.064000 S 2 S, RSR
|
||||
1.0 1 CG 12.011150 C 1 Graphite C
|
||||
1.0 1 CL 35.453000 Cl 1 Cl, RCl
|
||||
X.X X CC 12.011150 C 3 Carbonate ion C, AMBER
|
||||
X.X X OC 15.035060 O 1 Carbonate ion O, AMBER
|
||||
|
||||
|
||||
#equivalence cvff
|
||||
|
||||
> Equivalence table for any variant of cvff
|
||||
|
||||
! Equivalences
|
||||
! -----------------------------------------
|
||||
!Ver Ref Type NonB Bond Angle Torsion OOP
|
||||
!---- --- ---- ---- ---- ----- ------- ----
|
||||
1.0 1 h h h h h h
|
||||
|
||||
|
||||
|
||||
#quadratic_bond cvff
|
||||
|
||||
> E = K2 * (R - R0)^2
|
||||
|
||||
!Ver Ref I J R0 K2
|
||||
!---- --- ---- ---- ------- --------
|
||||
2.3 23 CT CT 1.529 268.0
|
||||
2.3 23 CT HC 1.09 340.0
|
||||
2.3 23 CT OH 1.410 320.0
|
||||
2.3 23 CT SH 1.810 222.0
|
||||
1.0 1 HO OH 0.96 553.0
|
||||
1.0 1 HS SH 1.336 274.0
|
||||
1.0 1 CT S 1.810 222.0
|
||||
1.0 1 CT CL 1.781 245.0
|
||||
X.X X CC OC 1.21 648.0
|
||||
|
||||
|
||||
|
||||
#quadratic_angle cvff
|
||||
|
||||
> E = K2 * (Theta - Theta0)^2
|
||||
|
||||
!Ver Ref I J K Theta0 K2
|
||||
!---- --- ---- ---- ---- -------- -------
|
||||
2.3 23 CT CT CT 112.7 58.35
|
||||
2.3 23 CT CT HC 110.7 37.50
|
||||
2.3 23 CT CT OH 109.5 50.00
|
||||
2.3 23 HC CT HC 107.8 33.00
|
||||
2.3 23 CT OH HO 108.5 55.00
|
||||
2.3 23 HC CT OH 109.5 35.00
|
||||
1.0 1 CT CT SH 108.6 50.00
|
||||
1.0 1 CT SH HS 96.0 44.00
|
||||
1.0 1 HC CT SH 109.5 35.00
|
||||
1.0 1 CT CT S 114.7 50.00
|
||||
1.0 1 CT S CT 98.9 62.00
|
||||
1.0 1 HC CT S 109.5 35.00
|
||||
1.0 1 CT CT CL 109.8 69.0
|
||||
1.0 1 HC CT CL 107.6 51.0
|
||||
X.X X OC CC OC 127.0 79.1
|
||||
|
||||
|
||||
#bond-bond cvff
|
||||
|
||||
> E = K(b,b') * (R - R0) * (R' - R0')
|
||||
|
||||
!Ver Ref I J K K(b,b')
|
||||
!---- --- ---- ---- ---- -------
|
||||
1.0 1 c o c' 0.0000
|
||||
|
||||
#bond-angle cvff
|
||||
|
||||
> E = K * (R - R0) * (Theta - Theta0)
|
||||
|
||||
!Ver Ref I J K K(b,theta) K(b',theta)
|
||||
!---- --- ---- ---- ---- ---------- -----------
|
||||
1.0 1 c o c' 57.0000 57.0000
|
||||
|
||||
#torsion_1 opls
|
||||
|
||||
> E = 0.5*K1*[1 + cos(Phi)] + 0.5*K2*[1 + cos(2*Phi)] + 0.5*K3*[1 + cos(3*Phi)] + 0.5*K4*[1 + cos(4*Phi)]
|
||||
|
||||
!Ver Ref I J K L K1 K2 K3 K4
|
||||
!---- --- ---- ---- ---- ---- ------- ------ ------ -----
|
||||
X.X XX HC CT CT HC 0.0 0.0 0.318 0.0
|
||||
X.X XX HC CT CT CT 0.0 0.0 0.366 0.0
|
||||
X.X XX CT CT CT CT 1.740 -0.157 0.279 0.0
|
||||
X.X XX HC CT OH HO 0.0 0.0 0.450 0.0
|
||||
X.X XX CT CT OH HO -0.356 -0.174 0.492 0.0
|
||||
X.X XX HC CT CT OH 0.0 0.0 0.468 0.0
|
||||
X.X XX CT CT CT OH 1.711 -0.500 0.663 0.0
|
||||
X.X XX HC CT SH HS 0.0 0.0 0.451 0.0
|
||||
X.X XX CT CT SH HS -0.759 -0.282 0.603 0.0
|
||||
X.X XX HC CT CT SH 0.0 0.0 0.452 0.0
|
||||
X.X XX CT CT CT SH 1.876 0.0 0.0 0.0
|
||||
X.X XX HC CT CT S 0.0 0.0 0.452 0.0
|
||||
X.X XX CT CT S CT 0.925 -0.576 0.677 0.0
|
||||
X.X XX HC CT S CT 0.0 0.0 0.647 0.0
|
||||
X.X XX S CT CT CL 0.0 0.0 0.452 0.0
|
||||
X.X XX CL CT CT CL 0.250 -0.250 0.0 0.0
|
||||
X.X XX HC CT CT CL 0.0 0.0 0.400 0.0
|
||||
|
||||
|
||||
#angle-angle-torsion_1 cvff
|
||||
|
||||
> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
|
||||
!Ver Ref I J K L K(Ang,Ang,Tor)
|
||||
!---- --- ---- ---- ---- ---- --------------
|
||||
1.0 1 * c c * -10.5000
|
||||
|
||||
#out_of_plane cvff
|
||||
|
||||
> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
|
||||
|
||||
!Ver Ref I J K L Kchi n Chi0
|
||||
!---- --- ---- ---- ---- ---- ------- ------ -------
|
||||
2.3 0 hn n c c' 10.0 2 180.0
|
||||
X.X X OC CC OC OC 1.1 2 180.0
|
||||
|
||||
|
||||
#out_of_plane-out_of_plane cvff
|
||||
|
||||
> E = Koo * Chi * Chi'
|
||||
|
||||
!Ver Ref I J K L Koo
|
||||
!---- --- ---- ---- ---- ---- -------
|
||||
1.0 1 c c' n o' 0.0100
|
||||
|
||||
#angle-angle cvff
|
||||
|
||||
> E = K * (Theta - Theta0) * (Theta' - Theta0')
|
||||
|
||||
! J' I' K'
|
||||
!Ver Ref I J K K
|
||||
!---- --- ---- ---- ---- ---- -------
|
||||
1.0 1 c c c c -7.9000
|
||||
|
||||
|
||||
|
||||
#morse_bond cvff_auto
|
||||
|
||||
> E = D * (1 - exp(-ALPHA*(R - R0)))^2
|
||||
|
||||
!Ver Ref I J R0 D ALPHA
|
||||
!---- --- ---- ---- ------- -------- -------
|
||||
2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
|
||||
|
||||
#quadratic_bond cvff_auto
|
||||
|
||||
> E = K2 * (R - R0)^2
|
||||
|
||||
!Ver Ref I J R0 K2
|
||||
!---- --- ---- ---- ------- --------
|
||||
2.0 18 c3m_ c3m_ 1.5100 322.7158
|
||||
|
||||
|
||||
#quadratic_angle cvff_auto
|
||||
|
||||
> E = K2 * (Theta - Theta0)^2
|
||||
|
||||
!Ver Ref I J K Theta0 K2
|
||||
!---- --- ---- ---- ---- -------- -------
|
||||
2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
|
||||
|
||||
|
||||
|
||||
|
||||
#torsion_1 cvff_auto
|
||||
|
||||
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
|
||||
|
||||
!Ver Ref I J K L Kphi n Phi0
|
||||
!---- --- ---- ---- ---- ---- ------- ------ -------
|
||||
2.0 18 * c_ n3n_ * 0.0500 3 0.
|
||||
|
||||
|
||||
|
||||
|
||||
#out_of_plane cvff_auto
|
||||
|
||||
> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
|
||||
|
||||
!Ver Ref I J K L Kchi n Chi0
|
||||
!---- --- ---- ---- ---- ---- ------- ------ -------
|
||||
2.0 18 * c'_ * * 10.0000 2 180.0000
|
||||
|
||||
|
||||
#nonbond(12-6) cvff
|
||||
|
||||
@type A-B
|
||||
@combination geometric
|
||||
|
||||
> E = Aij/r^12 - Bij/r^6
|
||||
> where Aij = sqrt( Ai * Aj )
|
||||
> Bij = sqrt( Bi * Bj )
|
||||
|
||||
!Ver Ref I A B
|
||||
!---- --- ---- ----------- -----------
|
||||
1.0 1 HC 7152.557 29.297
|
||||
1.0 1 HO 0.0 0.0
|
||||
1.0 1 HS 0.0 0.0
|
||||
1.8 14 HM 7152.557 29.297
|
||||
1.0 1 CT 892114.214 485.302
|
||||
1.0 1 OH 578580.831 627.244
|
||||
2.3 25 SH 4006270.2 2001.567
|
||||
2.3 25 S 4006270.2 2001.567
|
||||
1.0 1 CG 531140.879 343.824
|
||||
1.0 1 CL 2863704.82 1853.765299
|
||||
X.X X CC 819971.66216 531.10286
|
||||
XX X OC 379876.39852 564.88598
|
||||
|
||||
|
||||
|
||||
#bond_increments cvff
|
||||
|
||||
!Ver Ref I J DeltaIJ DeltaJI
|
||||
!---- --- ---- ---- ------- -------
|
||||
2.3 23 no o- 0.1684 -0.1684
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,2 @@
|
|||
VERSION
|
||||
elib
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,39 @@
|
|||
#include "msi2lmp.h"
|
||||
|
||||
void CheckLists() {
|
||||
int i;
|
||||
|
||||
for (i=0; i < total_no_bonds; i++) {
|
||||
if ((atoms[bonds[i].members[0]].type != bondtypes[bonds[i].type].types[0])
|
||||
|| (atoms[bonds[i].members[1]].type != bondtypes[bonds[i].type].types[1])) {
|
||||
fprintf(stderr,"Warning atom types in bond %d are inconsistent with bond type %d\n",i,bonds[i].type);
|
||||
}
|
||||
}
|
||||
|
||||
for (i=0; i < total_no_angles;i++) {
|
||||
if ((atoms[angles[i].members[0]].type != angletypes[angles[i].type].types[0])
|
||||
|| (atoms[angles[i].members[1]].type != angletypes[angles[i].type].types[1])
|
||||
|| (atoms[angles[i].members[2]].type != angletypes[angles[i].type].types[2])) {
|
||||
fprintf(stderr,"Warning atom types in angle %d are inconsistent with angle type %d\n", i,angles[i].type);
|
||||
}
|
||||
}
|
||||
|
||||
for (i=0; i < total_no_dihedrals; i++) {
|
||||
if ((atoms[dihedrals[i].members[0]].type != dihedraltypes[dihedrals[i].type].types[0])
|
||||
|| (atoms[dihedrals[i].members[1]].type != dihedraltypes[dihedrals[i].type].types[1])
|
||||
|| (atoms[dihedrals[i].members[2]].type != dihedraltypes[dihedrals[i].type].types[2])
|
||||
|| (atoms[dihedrals[i].members[3]].type != dihedraltypes[dihedrals[i].type].types[3])) {
|
||||
fprintf(stderr,"Warning atom types in dihedral %d are inconsistent with dihedral type %d\n",i,dihedrals[i].type);
|
||||
}
|
||||
}
|
||||
|
||||
for (i=0; i < total_no_oops; i++) {
|
||||
|
||||
if ((atoms[oops[i].members[0]].type != ooptypes[oops[i].type].types[0])
|
||||
|| (atoms[oops[i].members[1]].type != ooptypes[oops[i].type].types[1])
|
||||
|| (atoms[oops[i].members[2]].type != ooptypes[oops[i].type].types[2])
|
||||
|| (atoms[oops[i].members[3]].type != ooptypes[oops[i].type].types[3])) {
|
||||
fprintf(stderr,"Warning atom types in oop %d are inconsistent with oop type %d\n",i,oops[i].type);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,35 @@
|
|||
/******************************
|
||||
*
|
||||
* This is the header file for the routine that reads the forcefield file
|
||||
* into memory in order to speed up searching.
|
||||
*
|
||||
* It defines the data structures used to store the force field in memory
|
||||
*/
|
||||
|
||||
#define MAX_NO_MEMS 6
|
||||
#define MAX_NO_PARAMS 8
|
||||
|
||||
struct FrcFieldData {
|
||||
float ver; /* Version number of forcefield entry */
|
||||
int ref; /* Reference within forcefield */
|
||||
char ff_types[MAX_NO_MEMS][5];
|
||||
double ff_param[MAX_NO_PARAMS];
|
||||
};
|
||||
|
||||
struct FrcFieldItem {
|
||||
char keyword[25];
|
||||
int number_of_members; /* number of members of item */
|
||||
int number_of_parameters; /* number of parameters of item */
|
||||
int entries; /* number of entries in item list */
|
||||
struct FrcFieldData *data; /* contains all eqiuv and param data */
|
||||
};
|
||||
|
||||
extern struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop,
|
||||
ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
|
||||
|
||||
/* prototypes */
|
||||
extern void InitializeItems(void);
|
||||
extern void ClearFrcItem(struct FrcFieldItem *item);
|
||||
extern void SearchAndFill(struct FrcFieldItem *item);
|
||||
extern const char *SearchAndCheck(const char *);
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,140 @@
|
|||
/*
|
||||
* This function fills in the keyword field, the number of members for each
|
||||
* item and the number of parameters for each item
|
||||
*
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
#include "Forcefield.h"
|
||||
|
||||
#include <string.h>
|
||||
|
||||
void InitializeItems(void)
|
||||
{
|
||||
/* ATOM TYPES */
|
||||
strcpy(ff_atomtypes.keyword,"#atom_types");
|
||||
ff_atomtypes.number_of_members = 1;
|
||||
ff_atomtypes.number_of_parameters = 1;
|
||||
|
||||
/* EQUIVALENCE */
|
||||
|
||||
strcpy(equivalence.keyword,"#equivalence");
|
||||
equivalence.number_of_members = 6;
|
||||
equivalence.number_of_parameters = 0;
|
||||
|
||||
/* NON-BOND */
|
||||
|
||||
strcpy(ff_vdw.keyword,"#nonbond");
|
||||
ff_vdw.number_of_members = 1;
|
||||
ff_vdw.number_of_parameters = 2;
|
||||
|
||||
/* BOND */
|
||||
|
||||
ff_bond.number_of_members = 2;
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
|
||||
strcpy(ff_bond.keyword,"#quadratic_bond");
|
||||
ff_bond.number_of_parameters = 2;
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
strcpy(ff_bond.keyword,"#quartic_bond");
|
||||
ff_bond.number_of_parameters = 4;
|
||||
}
|
||||
|
||||
/* MORSE */
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS1) {
|
||||
ff_morse.number_of_members = 2;
|
||||
strcpy(ff_morse.keyword,"#morse_bond");
|
||||
ff_morse.number_of_parameters = 3;
|
||||
}
|
||||
|
||||
/* ANGLE */
|
||||
|
||||
ff_ang.number_of_members = 3;
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
|
||||
strcpy(ff_ang.keyword,"#quadratic_angle");
|
||||
ff_ang.number_of_parameters = 2;
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
strcpy(ff_ang.keyword,"#quartic_angle");
|
||||
ff_ang.number_of_parameters = 4;
|
||||
}
|
||||
|
||||
/* TORSION */
|
||||
|
||||
ff_tor.number_of_members = 4;
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
|
||||
strcpy(ff_tor.keyword,"#torsion_1");
|
||||
ff_tor.number_of_parameters = 3;
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
strcpy(ff_tor.keyword,"#torsion_3");
|
||||
ff_tor.number_of_parameters = 6;
|
||||
}
|
||||
|
||||
/* OOP */
|
||||
|
||||
ff_oop.number_of_members = 4;
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
|
||||
strcpy(ff_oop.keyword,"#out_of_plane");
|
||||
ff_oop.number_of_parameters = 3;
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
strcpy(ff_oop.keyword,"#wilson_out_of_plane");
|
||||
ff_oop.number_of_parameters = 2;
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
/* BOND-BOND */
|
||||
|
||||
strcpy(ff_bonbon.keyword,"#bond-bond");
|
||||
ff_bonbon.number_of_members = 3;
|
||||
ff_bonbon.number_of_parameters = 1;
|
||||
|
||||
/* BOND-ANGLE */
|
||||
|
||||
strcpy(ff_bonang.keyword,"#bond-angle");
|
||||
ff_bonang.number_of_members = 3;
|
||||
ff_bonang.number_of_parameters = 2;
|
||||
|
||||
/* ANGLE-TORSION */
|
||||
|
||||
strcpy(ff_angtor.keyword,"#angle-torsion_3");
|
||||
ff_angtor.number_of_members = 4;
|
||||
ff_angtor.number_of_parameters = 6;
|
||||
|
||||
/* ANGLE-ANGLE-TORSION */
|
||||
|
||||
strcpy(ff_angangtor.keyword,"#angle-angle-torsion_1");
|
||||
ff_angangtor.number_of_members = 4;
|
||||
ff_angangtor.number_of_parameters = 1;
|
||||
|
||||
/* END-BOND-TORSION */
|
||||
|
||||
strcpy(ff_endbontor.keyword,"#end_bond-torsion_3");
|
||||
ff_endbontor.number_of_members = 4;
|
||||
ff_endbontor.number_of_parameters = 6;
|
||||
|
||||
/* MID-BOND-TORSION */
|
||||
|
||||
strcpy(ff_midbontor.keyword,"#middle_bond-torsion_3");
|
||||
ff_midbontor.number_of_members = 4;
|
||||
ff_midbontor.number_of_parameters = 3;
|
||||
|
||||
/* ANGLE-ANGLE */
|
||||
|
||||
strcpy(ff_angang.keyword,"#angle-angle");
|
||||
ff_angang.number_of_members = 4;
|
||||
ff_angang.number_of_parameters = 1;
|
||||
|
||||
/* BOND-BOND-1-3 */
|
||||
|
||||
strcpy(ff_bonbon13.keyword,"#bond-bond_1_3");
|
||||
ff_bonbon13.number_of_members = 4;
|
||||
ff_bonbon13.number_of_parameters = 1;
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,774 @@
|
|||
|
||||
#include "msi2lmp.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
|
||||
static int count_bonds();
|
||||
static int count_angles();
|
||||
static int count_dihedrals();
|
||||
static int count_oops();
|
||||
static int count_angle_angles();
|
||||
|
||||
static void build_bonds_list();
|
||||
static void build_angles_list();
|
||||
static void build_dihedrals_list();
|
||||
static void build_oops_list();
|
||||
static void build_angleangles_list();
|
||||
|
||||
static void build_atomtypes_list();
|
||||
static void build_bondtypes_list();
|
||||
static void build_angletypes_list();
|
||||
static void build_dihedraltypes_list();
|
||||
static void build_ooptypes_list();
|
||||
static void build_angleangletypes_list();
|
||||
|
||||
static void swap_ints(int *,int *);
|
||||
static void bubble_sort(int, int *, int *);
|
||||
|
||||
void MakeLists()
|
||||
{
|
||||
|
||||
total_no_bonds = count_bonds();
|
||||
total_no_angles = count_angles();
|
||||
total_no_dihedrals = count_dihedrals();
|
||||
total_no_oops = count_oops();
|
||||
total_no_angle_angles = count_angle_angles();
|
||||
|
||||
|
||||
atomtypes = (struct AtomTypeList *)calloc(MAX_ATOM_TYPES,
|
||||
sizeof(struct AtomTypeList));
|
||||
if (atomtypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for atomtypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_atomtypes_list();
|
||||
|
||||
|
||||
if (total_no_bonds > 0) {
|
||||
bonds = (struct BondList *)calloc(total_no_bonds,sizeof(struct BondList));
|
||||
if (bonds == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for bonds list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_bonds_list();
|
||||
|
||||
bondtypes = (struct BondTypeList *)calloc(MAX_BOND_TYPES,
|
||||
sizeof(struct BondTypeList));
|
||||
if (bondtypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for bondtypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_bondtypes_list();
|
||||
}
|
||||
|
||||
if (total_no_angles > 0) {
|
||||
angles = (struct AngleList *)calloc(total_no_angles,
|
||||
sizeof(struct AngleList));
|
||||
if (angles == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for angles list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_angles_list();
|
||||
|
||||
angletypes = (struct AngleTypeList *)calloc(MAX_ANGLE_TYPES,
|
||||
sizeof(struct AngleTypeList));
|
||||
if (angletypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for angletypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_angletypes_list();
|
||||
}
|
||||
|
||||
if (total_no_dihedrals > 0) {
|
||||
|
||||
dihedrals = (struct DihedralList *)calloc(total_no_dihedrals,
|
||||
sizeof(struct DihedralList));
|
||||
if (dihedrals == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for dihedrals list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_dihedrals_list();
|
||||
|
||||
dihedraltypes = (struct DihedralTypeList *)calloc(MAX_DIHEDRAL_TYPES,
|
||||
sizeof(struct DihedralTypeList));
|
||||
if (dihedraltypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for dihedraltypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_dihedraltypes_list();
|
||||
}
|
||||
|
||||
if (total_no_oops > 0) {
|
||||
oops = (struct OOPList *)calloc(total_no_oops,sizeof(struct OOPList));
|
||||
if (oops == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for oops list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
build_oops_list();
|
||||
|
||||
ooptypes = (struct OOPTypeList *)calloc(MAX_OOP_TYPES,
|
||||
sizeof(struct OOPTypeList));
|
||||
if (ooptypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for ooptypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
build_ooptypes_list();
|
||||
}
|
||||
|
||||
if ((forcefield & FF_TYPE_CLASS2) && (total_no_angle_angles > 0)) {
|
||||
|
||||
angleangles = (struct AngleAngleList *)calloc(total_no_angle_angles,
|
||||
sizeof(struct AngleAngleList));
|
||||
|
||||
if (angleangles == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for angleangles list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
build_angleangles_list();
|
||||
|
||||
angleangletypes = (struct AngleAngleTypeList *)calloc(MAX_ANGLEANGLE_TYPES,
|
||||
sizeof(struct AngleAngleTypeList));
|
||||
if (angleangletypes == NULL) {
|
||||
fprintf(stderr,"Trouble allocating memory for angleangletypes list - Exiting\n");
|
||||
exit(1);
|
||||
}
|
||||
build_angleangletypes_list();
|
||||
}
|
||||
|
||||
|
||||
if (pflag > 2) {
|
||||
int i;
|
||||
fprintf(stderr,"Atom Types\n N Potential\n");
|
||||
for (i=0; i < no_atom_types; i++) {
|
||||
fprintf(stderr," %d %s\n",i,atomtypes[i].potential);
|
||||
}
|
||||
|
||||
fprintf(stderr,"Atoms\n");
|
||||
for (i=0; i < total_no_atoms; i++) {
|
||||
fprintf(stderr,"Atom %3d %2d %-5s %7.4f %9.6f %9.6f %9.6f\n",
|
||||
i,atoms[i].type,atoms[i].potential,atoms[i].q,
|
||||
atoms[i].x[0],atoms[i].x[1],atoms[i].x[2]);
|
||||
}
|
||||
|
||||
if (total_no_bonds > 0) {
|
||||
fprintf(stderr,"Bond Types\n");
|
||||
for (i=0; i < no_bond_types; i++) {
|
||||
fprintf(stderr," %d %d %d %-s %-s\n",i,bondtypes[i].types[0],
|
||||
bondtypes[i].types[1],
|
||||
atomtypes[bondtypes[i].types[0]].potential,
|
||||
atomtypes[bondtypes[i].types[1]].potential);
|
||||
}
|
||||
|
||||
fprintf(stderr,"Bonds\n N Type I J\n");
|
||||
for (i=0; i < total_no_bonds; i++) {
|
||||
fprintf(stderr," %d %d %d %d\n",i,bonds[i].type,
|
||||
bonds[i].members[0],
|
||||
bonds[i].members[1]);
|
||||
}
|
||||
}
|
||||
|
||||
if (total_no_angles > 0) {
|
||||
fprintf(stderr,"Angle Types\n");
|
||||
for (i=0; i < no_angle_types; i++) {
|
||||
fprintf(stderr," %d %d %d %d %-s %-s %-s\n",i,angletypes[i].types[0],
|
||||
angletypes[i].types[1],angletypes[i].types[2],
|
||||
atomtypes[angletypes[i].types[0]].potential,
|
||||
atomtypes[angletypes[i].types[1]].potential,
|
||||
atomtypes[angletypes[i].types[2]].potential);
|
||||
}
|
||||
|
||||
fprintf(stderr,"Angles\n N Type I J K\n");
|
||||
for (i=0; i < total_no_angles; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d\n",i,angles[i].type,
|
||||
angles[i].members[0],
|
||||
angles[i].members[1],
|
||||
angles[i].members[2]);
|
||||
}
|
||||
}
|
||||
|
||||
if (total_no_dihedrals > 0) {
|
||||
fprintf(stderr,"Dihedral Types\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
|
||||
dihedraltypes[i].types[0],
|
||||
dihedraltypes[i].types[1],
|
||||
dihedraltypes[i].types[2],
|
||||
dihedraltypes[i].types[3],
|
||||
atomtypes[dihedraltypes[i].types[0]].potential,
|
||||
atomtypes[dihedraltypes[i].types[1]].potential,
|
||||
atomtypes[dihedraltypes[i].types[2]].potential,
|
||||
atomtypes[dihedraltypes[i].types[3]].potential);
|
||||
}
|
||||
|
||||
fprintf(stderr,"Dihedrals\n N Type I J K L\n");
|
||||
for (i=0; i < total_no_dihedrals; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %d\n",i,dihedrals[i].type,
|
||||
dihedrals[i].members[0],
|
||||
dihedrals[i].members[1],
|
||||
dihedrals[i].members[2],
|
||||
dihedrals[i].members[3]);
|
||||
}
|
||||
}
|
||||
|
||||
if (total_no_oops > 0) {
|
||||
fprintf(stderr,"Oop Types\n");
|
||||
for (i=0; i < no_oop_types; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
|
||||
ooptypes[i].types[0],
|
||||
ooptypes[i].types[1],
|
||||
ooptypes[i].types[2],
|
||||
ooptypes[i].types[3],
|
||||
atomtypes[ooptypes[i].types[0]].potential,
|
||||
atomtypes[ooptypes[i].types[1]].potential,
|
||||
atomtypes[ooptypes[i].types[2]].potential,
|
||||
atomtypes[ooptypes[i].types[3]].potential);
|
||||
}
|
||||
|
||||
fprintf(stderr,"Oops\n N Type I J K L\n");
|
||||
for (i=0; i < total_no_oops; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %d\n",i,oops[i].type,
|
||||
oops[i].members[0],
|
||||
oops[i].members[1],
|
||||
oops[i].members[2],
|
||||
oops[i].members[3]);
|
||||
}
|
||||
}
|
||||
|
||||
if ((forcefield & FF_TYPE_CLASS2) & (total_no_angle_angles > 0)) {
|
||||
|
||||
fprintf(stderr,"Angleangle Types\n");
|
||||
for (i=0; i < no_angleangle_types; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %-s %-s %-s %-s\n",i,
|
||||
angleangletypes[i].types[0],
|
||||
angleangletypes[i].types[1],
|
||||
angleangletypes[i].types[2],
|
||||
angleangletypes[i].types[3],
|
||||
atomtypes[angleangletypes[i].types[0]].potential,
|
||||
atomtypes[angleangletypes[i].types[1]].potential,
|
||||
atomtypes[angleangletypes[i].types[2]].potential,
|
||||
atomtypes[angleangletypes[i].types[3]].potential);
|
||||
}
|
||||
fprintf(stderr,"AngleAngles\n N Type I J K L\n");
|
||||
for (i=0; i < total_no_angle_angles; i++) {
|
||||
fprintf(stderr," %d %d %d %d %d %d\n",i,angleangles[i].type,
|
||||
angleangles[i].members[0],
|
||||
angleangles[i].members[1],
|
||||
angleangles[i].members[2],
|
||||
angleangles[i].members[3]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
if (pflag > 1) {
|
||||
fprintf(stderr,"\n");
|
||||
fprintf(stderr," Number of bonds, types = %7d %3d\n",
|
||||
total_no_bonds,no_bond_types);
|
||||
fprintf(stderr," Number of angles, types = %7d %3d\n",
|
||||
total_no_angles, no_angle_types);
|
||||
fprintf(stderr," Number of dihedrals, types = %7d %3d\n",
|
||||
total_no_dihedrals, no_dihedral_types);
|
||||
fprintf(stderr," Number of out-of-planes, types = %7d %3d\n",
|
||||
total_no_oops, no_oop_types);
|
||||
if (forcefield & FF_TYPE_CLASS2)
|
||||
fprintf(stderr," Number of Angle Angle Terms, types = %7d %3d\n",
|
||||
total_no_angle_angles, no_angleangle_types);
|
||||
}
|
||||
}
|
||||
|
||||
int count_bonds()
|
||||
{
|
||||
int i,j,n;
|
||||
|
||||
for (n=0,i=0; i < total_no_atoms; i++) {
|
||||
for (j=0; j < atoms[i].no_connect; j++) {
|
||||
if (i < atoms[i].conn_no[j]) n++;
|
||||
}
|
||||
}
|
||||
return n;
|
||||
}
|
||||
|
||||
void build_bonds_list()
|
||||
{
|
||||
int i,j,n;
|
||||
|
||||
for (n=0,i=0; i < total_no_atoms; i++) {
|
||||
for (j=0; j < atoms[i].no_connect; j++) {
|
||||
if (i < atoms[i].conn_no[j]) {
|
||||
bonds[n ].type = 0;
|
||||
bonds[n ].members[0] = i;
|
||||
bonds[n++].members[1] = atoms[i].conn_no[j];
|
||||
}
|
||||
}
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
int count_angles()
|
||||
{
|
||||
int i,j,k,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
if (atoms[j].no_connect > 1) {
|
||||
for (i=0; i < atoms[j].no_connect-1; i++) {
|
||||
for (k=i+1; k < atoms[j].no_connect; k++) {
|
||||
n++;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return n;
|
||||
}
|
||||
|
||||
void build_angles_list()
|
||||
{
|
||||
int i,j,k,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
if (atoms[j].no_connect > 1) {
|
||||
for (i=0; i < atoms[j].no_connect-1; i++) {
|
||||
for (k=i+1; k < atoms[j].no_connect; k++) {
|
||||
angles[n ].type = 0;
|
||||
angles[n ].members[0] = atoms[j].conn_no[i];
|
||||
angles[n ].members[1] = j;
|
||||
angles[n++].members[2] = atoms[j].conn_no[k];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
int count_dihedrals()
|
||||
{
|
||||
int i,j,k,l,n;
|
||||
int ii,kk,ll;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
if (atoms[j].no_connect > 1) {
|
||||
for (kk=0; kk < atoms[j].no_connect; kk++) {
|
||||
k = atoms[j].conn_no[kk];
|
||||
if (atoms[k].no_connect > 1) {
|
||||
if (j < k) {
|
||||
for (ii=0; ii < atoms[j].no_connect; ii++) {
|
||||
i = atoms[j].conn_no[ii];
|
||||
if (i != k) {
|
||||
for (ll=0; ll < atoms[k].no_connect; ll++) {
|
||||
l = atoms[k].conn_no[ll];
|
||||
if (l != j) n++;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return n;
|
||||
}
|
||||
|
||||
void build_dihedrals_list()
|
||||
{
|
||||
int i,j,k,l,n;
|
||||
int ii,kk,ll;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
if (atoms[j].no_connect > 1) {
|
||||
for (kk=0; kk < atoms[j].no_connect; kk++) {
|
||||
k = atoms[j].conn_no[kk];
|
||||
if (atoms[k].no_connect > 1) {
|
||||
if (j < k) {
|
||||
for (ii=0; ii < atoms[j].no_connect; ii++) {
|
||||
i = atoms[j].conn_no[ii];
|
||||
if (i != k) {
|
||||
for (ll=0; ll < atoms[k].no_connect; ll++) {
|
||||
l = atoms[k].conn_no[ll];
|
||||
if (l != j) {
|
||||
dihedrals[n ].type = 0;
|
||||
dihedrals[n ].members[0] = i;
|
||||
dihedrals[n ].members[1] = j;
|
||||
dihedrals[n ].members[2] = k;
|
||||
dihedrals[n++].members[3] = l;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
int
|
||||
count_oops()
|
||||
{
|
||||
int j,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
if (atoms[j].no_connect == 3) n++;
|
||||
}
|
||||
return n;
|
||||
}
|
||||
|
||||
void build_oops_list()
|
||||
{
|
||||
int j,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
|
||||
if (atoms[j].no_connect == 3) {
|
||||
oops[n ].type = 0;
|
||||
oops[n ].members[0] = atoms[j].conn_no[0];
|
||||
oops[n ].members[1] = j;
|
||||
oops[n ].members[2] = atoms[j].conn_no[1];
|
||||
oops[n++].members[3] = atoms[j].conn_no[2];
|
||||
}
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
int count_angle_angles()
|
||||
{
|
||||
int num_triples[11] = {0,0,0,0,4,10,20,35,56,84,120};
|
||||
int j,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
n += num_triples[atoms[j].no_connect];
|
||||
}
|
||||
return n;
|
||||
}
|
||||
|
||||
void build_angleangles_list()
|
||||
{
|
||||
int i,j,k,l,nc,n;
|
||||
|
||||
for (n=0,j=0; j < total_no_atoms; j++) {
|
||||
nc = atoms[j].no_connect;
|
||||
if (nc > 3) {
|
||||
for (i=0; i < nc-2; i++) {
|
||||
for (k=i+1; k < nc-1; k++) {
|
||||
for (l=k+1; l < nc; l++) {
|
||||
angleangles[n].type = 0;
|
||||
angleangles[n ].members[0] = atoms[j].conn_no[i];
|
||||
angleangles[n ].members[1] = j;
|
||||
angleangles[n ].members[2] = atoms[j].conn_no[k];
|
||||
angleangles[n++].members[3] = atoms[j].conn_no[l];
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
return;
|
||||
}
|
||||
|
||||
|
||||
void build_atomtypes_list()
|
||||
{
|
||||
int j,k,n,match,atom_type=0;
|
||||
|
||||
strncpy(atomtypes[0].potential,atoms[0].potential,5);
|
||||
atoms[0].type = 0;
|
||||
|
||||
atomtypes[0].no_connect = atoms[0].no_connect;
|
||||
|
||||
for (n=1,j=1; j < total_no_atoms; j++) {
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if (strncmp(atomtypes[k].potential,atoms[j].potential,5) == 0) {
|
||||
match = 1;
|
||||
atom_type = k;
|
||||
if (atomtypes[k].no_connect != atoms[j].no_connect) {
|
||||
if (pflag > 0) fprintf(stderr," WARNING inconsistent # of connects on atom %d type %s\n",j,
|
||||
atomtypes[k].potential);
|
||||
}
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
atom_type = n;
|
||||
atomtypes[n].no_connect = atoms[j].no_connect;
|
||||
strncpy(atomtypes[n++].potential,atoms[j].potential,5);
|
||||
}
|
||||
if (n >= MAX_ATOM_TYPES) {
|
||||
fprintf(stderr,"Too many atom types (> 100) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
atoms[j].type = atom_type;
|
||||
}
|
||||
no_atom_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void build_bondtypes_list() {
|
||||
int j,k,n,match,bond_type=0;
|
||||
int typei,typej;
|
||||
|
||||
for (n=0,j=0; j < total_no_bonds; j++) {
|
||||
typei = atoms[bonds[j].members[0]].type;
|
||||
typej = atoms[bonds[j].members[1]].type;
|
||||
if (typej < typei) {
|
||||
swap_ints(&typei,&typej);
|
||||
swap_ints(&bonds[j].members[0],&bonds[j].members[1]);
|
||||
}
|
||||
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if ((typei == bondtypes[k].types[0]) &&
|
||||
(typej == bondtypes[k].types[1])) {
|
||||
match = 1;
|
||||
bond_type = k;
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
bond_type = n;
|
||||
bondtypes[n ].types[0] = typei;
|
||||
bondtypes[n++].types[1] = typej;
|
||||
}
|
||||
if (n >= MAX_BOND_TYPES) {
|
||||
fprintf(stderr,"Too many bond types (> 200) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
|
||||
bonds[j].type = bond_type;
|
||||
}
|
||||
no_bond_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void build_angletypes_list()
|
||||
{
|
||||
int j,k,n,match,angle_type=0;
|
||||
int typei,typej,typek;
|
||||
|
||||
for (n=0,j=0; j < total_no_angles; j++) {
|
||||
typei = atoms[angles[j].members[0]].type;
|
||||
typej = atoms[angles[j].members[1]].type;
|
||||
typek = atoms[angles[j].members[2]].type;
|
||||
if (typek < typei) {
|
||||
swap_ints(&typei,&typek);
|
||||
swap_ints(&angles[j].members[0],&angles[j].members[2]);
|
||||
}
|
||||
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if ((typei == angletypes[k].types[0]) &&
|
||||
(typej == angletypes[k].types[1]) &&
|
||||
(typek == angletypes[k].types[2])) {
|
||||
match = 1;
|
||||
angle_type = k;
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
angle_type = n;
|
||||
angletypes[n ].types[0] = typei;
|
||||
angletypes[n ].types[1] = typej;
|
||||
angletypes[n++].types[2] = typek;
|
||||
}
|
||||
if (n >= MAX_ANGLE_TYPES) {
|
||||
fprintf(stderr,"Too many angle types (> 300) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
angles[j].type = angle_type;
|
||||
}
|
||||
no_angle_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void build_dihedraltypes_list()
|
||||
{
|
||||
int j,k,n,match,dihedral_type=0;
|
||||
int typei,typej,typek,typel;
|
||||
|
||||
for (n=0,j=0; j < total_no_dihedrals; j++) {
|
||||
typei = atoms[dihedrals[j].members[0]].type;
|
||||
typej = atoms[dihedrals[j].members[1]].type;
|
||||
typek = atoms[dihedrals[j].members[2]].type;
|
||||
typel = atoms[dihedrals[j].members[3]].type;
|
||||
if ((typek < typej) || ((typej == typek) && (typel < typei))) {
|
||||
swap_ints(&typej,&typek);
|
||||
swap_ints(&dihedrals[j].members[1],&dihedrals[j].members[2]);
|
||||
swap_ints(&typei,&typel);
|
||||
swap_ints(&dihedrals[j].members[0],&dihedrals[j].members[3]);
|
||||
}
|
||||
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if ((typei == dihedraltypes[k].types[0]) &&
|
||||
(typej == dihedraltypes[k].types[1]) &&
|
||||
(typek == dihedraltypes[k].types[2]) &&
|
||||
(typel == dihedraltypes[k].types[3])) {
|
||||
match = 1;
|
||||
dihedral_type = k;
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
dihedral_type = n;
|
||||
dihedraltypes[n ].types[0] = typei;
|
||||
dihedraltypes[n ].types[1] = typej;
|
||||
dihedraltypes[n ].types[2] = typek;
|
||||
dihedraltypes[n++].types[3] = typel;
|
||||
}
|
||||
if (n >= MAX_DIHEDRAL_TYPES) {
|
||||
fprintf(stderr,"Too many dihedral types (> 400) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
dihedrals[j].type = dihedral_type;
|
||||
}
|
||||
no_dihedral_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void build_ooptypes_list()
|
||||
{
|
||||
int j,k,n,match,oop_type=0;
|
||||
int temp_types[3],temp_pos[3];
|
||||
int typei,typej,typek,typel;
|
||||
|
||||
for (n=0,j=0; j < total_no_oops; j++) {
|
||||
typei = atoms[oops[j].members[0]].type;
|
||||
typej = atoms[oops[j].members[1]].type;
|
||||
typek = atoms[oops[j].members[2]].type;
|
||||
typel = atoms[oops[j].members[3]].type;
|
||||
temp_types[0] = typei;
|
||||
temp_types[1] = typek;
|
||||
temp_types[2] = typel;
|
||||
|
||||
bubble_sort(3,temp_types,temp_pos);
|
||||
|
||||
typei = temp_types[0];
|
||||
typek = temp_types[1];
|
||||
typel = temp_types[2];
|
||||
temp_types[0] = oops[j].members[0];
|
||||
temp_types[1] = oops[j].members[2];
|
||||
temp_types[2] = oops[j].members[3];
|
||||
oops[j].members[0] = temp_types[temp_pos[0]];
|
||||
oops[j].members[2] = temp_types[temp_pos[1]];
|
||||
oops[j].members[3] = temp_types[temp_pos[2]];
|
||||
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if ((typei == ooptypes[k].types[0]) &&
|
||||
(typej == ooptypes[k].types[1]) &&
|
||||
(typek == ooptypes[k].types[2]) &&
|
||||
(typel == ooptypes[k].types[3])) {
|
||||
match = 1;
|
||||
oop_type = k;
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
|
||||
oop_type = n;
|
||||
ooptypes[n ].types[0] = typei;
|
||||
ooptypes[n ].types[1] = typej;
|
||||
ooptypes[n ].types[2] = typek;
|
||||
ooptypes[n++].types[3] = typel;
|
||||
}
|
||||
if (n >= MAX_OOP_TYPES) {
|
||||
fprintf(stderr,"Too many oop types (> 400) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
oops[j].type = oop_type;
|
||||
}
|
||||
no_oop_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void build_angleangletypes_list()
|
||||
{
|
||||
int j,k,n,match,angleangle_type=0;
|
||||
int temp_types[3],temp_pos[3];
|
||||
int typei,typej,typek,typel;
|
||||
|
||||
for (n=0,j=0; j < total_no_angle_angles; j++) {
|
||||
|
||||
typei = atoms[angleangles[j].members[0]].type;
|
||||
typej = atoms[angleangles[j].members[1]].type;
|
||||
typek = atoms[angleangles[j].members[2]].type;
|
||||
typel = atoms[angleangles[j].members[3]].type;
|
||||
|
||||
temp_types[0] = typei;
|
||||
temp_types[1] = typek;
|
||||
temp_types[2] = typel;
|
||||
|
||||
bubble_sort(3,temp_types,temp_pos);
|
||||
|
||||
typei = temp_types[0];
|
||||
typek = temp_types[1];
|
||||
typel = temp_types[2];
|
||||
|
||||
temp_types[0] = angleangles[j].members[0];
|
||||
temp_types[1] = angleangles[j].members[2];
|
||||
temp_types[2] = angleangles[j].members[3];
|
||||
|
||||
angleangles[j].members[0] = temp_types[temp_pos[0]];
|
||||
angleangles[j].members[2] = temp_types[temp_pos[1]];
|
||||
angleangles[j].members[3] = temp_types[temp_pos[2]];
|
||||
|
||||
match = 0;
|
||||
k = 0;
|
||||
while (!match && (k < n)) {
|
||||
if ((typei == angleangletypes[k].types[0]) &&
|
||||
(typej == angleangletypes[k].types[1]) &&
|
||||
(typek == angleangletypes[k].types[2]) &&
|
||||
(typel == angleangletypes[k].types[3])) {
|
||||
match = 1;
|
||||
angleangle_type = k;
|
||||
} else k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
angleangle_type = n;
|
||||
angleangletypes[n ].types[0] = typei;
|
||||
angleangletypes[n ].types[1] = typej;
|
||||
angleangletypes[n ].types[2] = typek;
|
||||
angleangletypes[n++].types[3] = typel;
|
||||
}
|
||||
|
||||
if (n >= MAX_ANGLEANGLE_TYPES) {
|
||||
fprintf(stderr,"Too many angleangle types (> 400) - error\n");
|
||||
exit(1);
|
||||
}
|
||||
angleangles[j].type = angleangle_type;
|
||||
}
|
||||
no_angleangle_types = n;
|
||||
return;
|
||||
}
|
||||
|
||||
void swap_ints(int *i, int *j)
|
||||
{
|
||||
int temp;
|
||||
|
||||
temp = *i;
|
||||
*i = *j;
|
||||
*j = temp;
|
||||
|
||||
return;
|
||||
}
|
||||
|
||||
void bubble_sort(int n, int *val, int *pos)
|
||||
{
|
||||
int i,j;
|
||||
|
||||
for (i=0; i < n; i++) pos[i] = i;
|
||||
for (i=0; i < n-1; i++) {
|
||||
for (j=1; j < n; j++) {
|
||||
if (val[j] < val[i]) {
|
||||
swap_ints(&val[i],&val[j]);
|
||||
swap_ints(&pos[i],&pos[j]);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,45 @@
|
|||
|
||||
TARGET = msi2lmp.exe
|
||||
|
||||
SRCS = msi2lmp.c \
|
||||
ReadCarFile.c \
|
||||
ReadMdfFile.c \
|
||||
MakeLists.c \
|
||||
ReadFrcFile.c \
|
||||
InitializeItems.c \
|
||||
SearchAndFill.c \
|
||||
GetParameters.c \
|
||||
CheckLists.c \
|
||||
WriteDataFile.c
|
||||
|
||||
OBJS = $(SRCS:.c=.o)
|
||||
|
||||
HEADERS = msi2lmp.h Forcefield.h
|
||||
|
||||
CC = gcc
|
||||
CFLAGS = -O -Wall -W -g
|
||||
LDFLAGS =
|
||||
FRCFILE = cvff.frc
|
||||
FRCFILE2 = cff91.frc
|
||||
README = README
|
||||
MKFILE = Makefile
|
||||
|
||||
$(TARGET) : $(OBJS)
|
||||
$(CC) $(LDFLAGS) $(CFLAGS) -o $(TARGET) $(OBJS) -lm
|
||||
|
||||
.c.o:
|
||||
$(CC) $(CFLAGS) -c $<
|
||||
clean:
|
||||
rm -f $(OBJS) $(TARGET)
|
||||
|
||||
# dependencies
|
||||
CheckLists.o: CheckLists.c msi2lmp.h
|
||||
GetParameters.o: GetParameters.c msi2lmp.h Forcefield.h
|
||||
InitializeItems.o: InitializeItems.c msi2lmp.h Forcefield.h
|
||||
MakeLists.o: MakeLists.c msi2lmp.h
|
||||
msi2lmp.o: msi2lmp.c msi2lmp.h
|
||||
ReadCarFile.o: ReadCarFile.c msi2lmp.h
|
||||
ReadFrcFile.o: ReadFrcFile.c msi2lmp.h Forcefield.h
|
||||
ReadMdfFile.o: ReadMdfFile.c msi2lmp.h
|
||||
SearchAndFill.o: SearchAndFill.c msi2lmp.h Forcefield.h
|
||||
WriteDataFile.o: WriteDataFile.c msi2lmp.h Forcefield.h
|
||||
|
|
@ -0,0 +1,331 @@
|
|||
/*
|
||||
* This function opens the .car file and extracts coordinate information
|
||||
* into the atoms Atom structure
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <math.h>
|
||||
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
set global box params
|
||||
assumes boxlo/hi and triclinic tilts are already set
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void set_box(double box[3][3], double *h, double *h_inv)
|
||||
{
|
||||
h[0] = box[1][0] - box[0][0];
|
||||
h[1] = box[1][1] - box[0][1];
|
||||
h[2] = box[1][2] - box[0][2];
|
||||
|
||||
h_inv[0] = 1.0/h[0];
|
||||
h_inv[1] = 1.0/h[1];
|
||||
h_inv[2] = 1.0/h[2];
|
||||
|
||||
h[3] = box[2][2];
|
||||
h[4] = box[2][1];
|
||||
h[5] = box[2][0];
|
||||
h_inv[3] = -h[3] / (h[1]*h[2]);
|
||||
h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]);
|
||||
h_inv[5] = -h[5] / (h[0]*h[1]);
|
||||
}
|
||||
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
convert triclinic 0-1 lamda coords to box coords for one atom
|
||||
x = H lamda + x0;
|
||||
lamda and x can point to same 3-vector
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void lamda2x(double *lamda, double *x, double *h, double *boxlo)
|
||||
{
|
||||
x[0] = h[0]*lamda[0] + h[5]*lamda[1] + h[4]*lamda[2] + boxlo[0];
|
||||
x[1] = h[1]*lamda[1] + h[3]*lamda[2] + boxlo[1];
|
||||
x[2] = h[2]*lamda[2] + boxlo[2];
|
||||
}
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
convert box coords to triclinic 0-1 lamda coords for one atom
|
||||
lamda = H^-1 (x - x0)
|
||||
x and lamda can point to same 3-vector
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo)
|
||||
{
|
||||
double delta[3];
|
||||
delta[0] = x[0] - boxlo[0];
|
||||
delta[1] = x[1] - boxlo[1];
|
||||
delta[2] = x[2] - boxlo[2];
|
||||
|
||||
lamda[0] = h_inv[0]*delta[0] + h_inv[5]*delta[1] + h_inv[4]*delta[2];
|
||||
lamda[1] = h_inv[1]*delta[1] + h_inv[3]*delta[2];
|
||||
lamda[2] = h_inv[2]*delta[2];
|
||||
}
|
||||
|
||||
|
||||
void ReadCarFile(void)
|
||||
{
|
||||
char line[MAX_LINE_LENGTH]; /* Stores lines as they are read in */
|
||||
int k,m,n; /* counters */
|
||||
int skip; /* lines to skip at beginning of file */
|
||||
double lowest, highest; /* temp coordinate finding variables */
|
||||
double total_q;
|
||||
double sq_c;
|
||||
double cos_alpha; /* Added by SLTM Sept 13, 2010 */
|
||||
double cos_gamma;
|
||||
double sin_gamma;
|
||||
double cos_beta;
|
||||
double sin_beta;
|
||||
double A, B, C;
|
||||
double center[3];
|
||||
double hmat[6];
|
||||
double hinv[6];
|
||||
double lamda[3];
|
||||
|
||||
/* Open .car file for reading */
|
||||
|
||||
sprintf(line,"%s.car",rootname);
|
||||
if (pflag > 0) printf(" Reading car file: %s\n",line);
|
||||
if( (CarF = fopen(line,"r")) == NULL ) {
|
||||
printf("Cannot open %s\n",line);
|
||||
exit(33);
|
||||
}
|
||||
|
||||
/* Determine Number of molecules & atoms */
|
||||
|
||||
rewind(CarF);
|
||||
no_molecules = -1; /* Set to -1 because counter will be incremented an
|
||||
extra time at the end of the file */
|
||||
|
||||
fgets(line,MAX_LINE_LENGTH,CarF); /* Read header line */
|
||||
|
||||
/* Check for periodicity, if present, read cell constants */
|
||||
|
||||
if( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"PBC=ON",6) == 0) {
|
||||
periodic = 1;
|
||||
skip = 5; /* Data starts 5 lines from beginning of file */
|
||||
fgets(line,MAX_LINE_LENGTH,CarF); /* Comment line */
|
||||
fgets(line,MAX_LINE_LENGTH,CarF); /* Date stamp */
|
||||
fscanf(CarF,"%*s %lf %lf %lf %lf %lf %lf %*s",
|
||||
&pbc[0],&pbc[1],&pbc[2],&pbc[3],&pbc[4],&pbc[5]);
|
||||
|
||||
/* Added triclinic flag for non-orthogonal boxes Oct 5, 2010 SLTM */
|
||||
if(pbc[3] != 90.0 || pbc[4] != 90.0 || pbc[5] != 90.0) {
|
||||
TriclinicFlag = 1;
|
||||
} else TriclinicFlag = 0;
|
||||
} else {
|
||||
periodic = 0;
|
||||
skip = 4;
|
||||
if (pflag > 1) {
|
||||
printf(" %s is not a periodic system\n", rootname);
|
||||
printf(" Assigning cell parameters based on coordinates\n");
|
||||
}
|
||||
fgets(line,MAX_LINE_LENGTH, CarF); /* Comment line */
|
||||
fgets(line,MAX_LINE_LENGTH, CarF); /* Date Stamp */
|
||||
}
|
||||
|
||||
/* First pass through file -- Count molecules */
|
||||
|
||||
while(fgets(line,MAX_LINE_LENGTH,CarF) != NULL )
|
||||
if( strncmp(line,"end",3) == 0 )
|
||||
no_molecules++;
|
||||
|
||||
/* Allocate space to keep track of the number of atoms within a molecule */
|
||||
|
||||
no_atoms = (int *) calloc(no_molecules,sizeof(int));
|
||||
if ( no_atoms == NULL ) {
|
||||
printf("Could not allocate memory for no_atoms\n");
|
||||
exit(32);
|
||||
}
|
||||
|
||||
/* Second pass through file -- Count atoms */
|
||||
|
||||
rewind(CarF);
|
||||
for(n=0; n < skip; n++) /* Skip beginning lines */
|
||||
fgets(line,MAX_LINE_LENGTH,CarF);
|
||||
|
||||
for(n=0; n < no_molecules; n++)
|
||||
while( strncmp(fgets(line,MAX_LINE_LENGTH,CarF),"end",3) )
|
||||
no_atoms[n]++;
|
||||
|
||||
for( total_no_atoms=0, n=0; n < no_molecules; n++ )
|
||||
total_no_atoms += no_atoms[n];
|
||||
|
||||
molecule = (struct MoleculeList *) calloc(no_molecules,
|
||||
sizeof(struct MoleculeList));
|
||||
if (molecule == NULL) {
|
||||
printf("Unable to allocate memory for molecule structure\n");
|
||||
exit(32);
|
||||
}
|
||||
molecule[0].start = 0;
|
||||
molecule[0].end = no_atoms[0];
|
||||
for (n=1; n < no_molecules; n++) {
|
||||
molecule[n].start = molecule[n-1].end;
|
||||
molecule[n].end = molecule[n].start + no_atoms[n];
|
||||
}
|
||||
|
||||
/* Allocate space for atoms Atom structures */
|
||||
|
||||
atoms = (struct Atom *) calloc(total_no_atoms,sizeof(struct Atom));
|
||||
if( atoms == NULL ) {
|
||||
printf("Could not allocate memory for AtomList\n");
|
||||
exit(32);
|
||||
}
|
||||
|
||||
/* Third pass through file -- Read+Parse Car File */
|
||||
center[0] = center[1] = center[2] = 0.0;
|
||||
rewind(CarF);
|
||||
for(n=0; n < skip; n++)
|
||||
fgets(line,MAX_LINE_LENGTH,CarF);
|
||||
|
||||
for(m=0; m < no_molecules; m++) {
|
||||
for(k=molecule[m].start; k <
|
||||
molecule[m].end; k++) {
|
||||
|
||||
atoms[k].molecule = m;
|
||||
atoms[k].no = k;
|
||||
|
||||
fscanf(CarF,"%s %lf %lf %lf %*s %d %s %s %lf",
|
||||
atoms[k].name,
|
||||
&(atoms[k].x[0]),
|
||||
&(atoms[k].x[1]),
|
||||
&(atoms[k].x[2]),
|
||||
&(atoms[k].molecule),
|
||||
atoms[k].potential,
|
||||
atoms[k].element,
|
||||
&(atoms[k].q));
|
||||
|
||||
atoms[k].x[0] += shift[0];
|
||||
atoms[k].x[1] += shift[1];
|
||||
atoms[k].x[2] += shift[2];
|
||||
|
||||
if (centerflag) {
|
||||
center[0] += atoms[k].x[0];
|
||||
center[1] += atoms[k].x[1];
|
||||
center[2] += atoms[k].x[2];
|
||||
}
|
||||
}
|
||||
fgets(line,MAX_LINE_LENGTH,CarF);
|
||||
fgets(line,MAX_LINE_LENGTH,CarF);
|
||||
|
||||
} /* End m (molecule) loop */
|
||||
|
||||
center[0] /= (double) total_no_atoms;
|
||||
center[1] /= (double) total_no_atoms;
|
||||
center[2] /= (double) total_no_atoms;
|
||||
|
||||
for (total_q=0.0,k=0; k < total_no_atoms; k++)
|
||||
total_q += atoms[k].q;
|
||||
|
||||
if (pflag > 1) {
|
||||
printf(" There are %d atoms in %d molecules in this file\n",
|
||||
total_no_atoms,no_molecules);
|
||||
printf(" The total charge in the system is %7.3f.\n",total_q);
|
||||
}
|
||||
|
||||
/* Search coordinates to find lowest and highest for x, y, and z */
|
||||
|
||||
if (periodic == 0) {
|
||||
/* Added if/else statment STLM Oct 5 2010 */
|
||||
if (TriclinicFlag == 0) {
|
||||
/* no need to re-center the box, if we use min/max values */
|
||||
center[0] = center[1] = center[2] = 0.0;
|
||||
for ( k = 0; k < 3; k++) {
|
||||
lowest = atoms[0].x[k];
|
||||
highest = atoms[0].x[k];
|
||||
|
||||
for ( m = 1; m < total_no_atoms; m++) {
|
||||
if (atoms[m].x[k] < lowest) lowest = atoms[m].x[k];
|
||||
if (atoms[m].x[k] > highest) highest = atoms[m].x[k];
|
||||
}
|
||||
box[0][k] = lowest - 0.5;
|
||||
box[1][k] = highest + 0.5;
|
||||
box[2][k] = 0.0;
|
||||
}
|
||||
} else {
|
||||
printf("This tool only works for periodic systems with triclinic boxes");
|
||||
exit(32);
|
||||
}
|
||||
|
||||
} else {
|
||||
|
||||
if (pflag > 2)
|
||||
printf(" pbc[0] %f pbc[1] %f pbc[2] %f\n", pbc[0] ,pbc[1] ,pbc[2]);
|
||||
if (TriclinicFlag == 0) {
|
||||
for (k=0; k < 3; k++) {
|
||||
box[0][k] = -0.5*pbc[k] + center[k] + shift[k];
|
||||
box[1][k] = 0.5*pbc[k] + center[k] + shift[k];
|
||||
box[2][k] = 0.0;
|
||||
}
|
||||
} else {
|
||||
sq_c = pbc[2]*pbc[2];
|
||||
cos_alpha = cos(pbc[3]*PI_180);
|
||||
cos_gamma = cos(pbc[5]*PI_180);
|
||||
sin_gamma = sin(pbc[5]*PI_180);
|
||||
cos_beta = cos(pbc[4]*PI_180);
|
||||
sin_beta = sin(pbc[4]*PI_180);
|
||||
if (pflag > 2) {
|
||||
printf(" pbc[3] %f pbc[4] %f pbc[5] %f\n", pbc[3] ,pbc[4] ,pbc[5]);
|
||||
printf(" cos_alpha %f cos_beta %f cos_gamma %f\n", cos_alpha ,cos_beta ,cos_gamma);
|
||||
}
|
||||
A = pbc[0];
|
||||
B = pbc[1];
|
||||
C = pbc[2];
|
||||
|
||||
|
||||
box[0][0] = -0.5*A + center[0] + shift[0];
|
||||
box[1][0] = 0.5*A + center[0] + shift[0];
|
||||
box[0][1] = -0.5*B*sin_gamma + center[1] + shift[1];
|
||||
box[1][1] = 0.5*B*sin_gamma + center[1] + shift[1];
|
||||
box[0][2] = -0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2];
|
||||
box[1][2] = 0.5*sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma) + center[2] + shift[2];
|
||||
box[2][0] = B * cos_gamma; /* This is xy SLTM */
|
||||
box[2][1] = C * cos_beta; /* This is xz SLTM */
|
||||
box[2][2] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; /* This is yz SLTM */
|
||||
}
|
||||
}
|
||||
|
||||
/* compute image flags */
|
||||
|
||||
set_box(box,hmat,hinv);
|
||||
|
||||
n = 0;
|
||||
for (m = 0; m < total_no_atoms; m++) {
|
||||
double tmp;
|
||||
int w=0;
|
||||
|
||||
x2lamda(atoms[m].x,lamda,hinv,box[0]);
|
||||
for (k = 0; k < 3; ++k) {
|
||||
tmp = floor(lamda[k]);
|
||||
atoms[m].image[k] = tmp;
|
||||
lamda[k] -= tmp;
|
||||
if (tmp != 0.0) ++w;
|
||||
}
|
||||
lamda2x(lamda, atoms[m].x,hmat,box[0]);
|
||||
if (w > 0) ++n;
|
||||
}
|
||||
|
||||
/* warn if atoms are outside the box */
|
||||
if (n > 0) {
|
||||
if (periodic) {
|
||||
if (pflag > 1)
|
||||
printf(" %d of %d atoms with nonzero image flags\n\n",n,total_no_atoms);
|
||||
} else {
|
||||
if (iflag == 0 || (pflag > 1))
|
||||
printf(" %d of %d atoms outside the box\n\n",n,total_no_atoms);
|
||||
|
||||
condexit(32);
|
||||
}
|
||||
}
|
||||
|
||||
/* Close .car file */
|
||||
|
||||
if (fclose(CarF) !=0) {
|
||||
printf("Error closing %s.car\n", rootname);
|
||||
exit(31);
|
||||
}
|
||||
}
|
||||
/* End ReadCarFile() */
|
||||
|
|
@ -0,0 +1,143 @@
|
|||
/*
|
||||
* This routine reads the data from a .frc forcefield file and stores it in
|
||||
* dynamically allocated memory. This allows for fast searches of the
|
||||
* file.
|
||||
*
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
#include "Forcefield.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
|
||||
struct FrcFieldItem ff_atomtypes, equivalence, ff_vdw, ff_bond, ff_morse, ff_ang, ff_tor, ff_oop,
|
||||
ff_bonbon, ff_bonang, ff_angtor, ff_angangtor, ff_endbontor, ff_midbontor, ff_angang, ff_bonbon13;
|
||||
|
||||
|
||||
void ClearFrcData(void)
|
||||
{
|
||||
ClearFrcItem(&ff_atomtypes);
|
||||
ClearFrcItem(&equivalence);
|
||||
ClearFrcItem(&ff_vdw);
|
||||
ClearFrcItem(&ff_bond);
|
||||
if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */
|
||||
ClearFrcItem(&ff_morse);
|
||||
}
|
||||
ClearFrcItem(&ff_ang);
|
||||
ClearFrcItem(&ff_tor);
|
||||
ClearFrcItem(&ff_oop);
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */
|
||||
ClearFrcItem(&ff_bonbon);
|
||||
ClearFrcItem(&ff_bonang);
|
||||
ClearFrcItem(&ff_angtor);
|
||||
ClearFrcItem(&ff_angangtor);
|
||||
ClearFrcItem(&ff_endbontor);
|
||||
ClearFrcItem(&ff_midbontor);
|
||||
ClearFrcItem(&ff_bonbon13);
|
||||
ClearFrcItem(&ff_angang);
|
||||
}
|
||||
}
|
||||
|
||||
void ReadFrcFile(void)
|
||||
{
|
||||
const char *val;
|
||||
|
||||
/* Open Forcefield File */
|
||||
if ( (FrcF = fopen(FrcFileName,"r")) == NULL ) {
|
||||
fprintf(stderr,"Cannot open %s\n", FrcFileName);
|
||||
exit(72);
|
||||
}
|
||||
InitializeItems(); /* sets keywords, number of members and number of
|
||||
parameters for each structure */
|
||||
/* allocate memory to and search and fill each structure */
|
||||
|
||||
val = SearchAndCheck("type");
|
||||
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) {
|
||||
if (strcmp(val,"A-B") == 0) {
|
||||
ljtypeflag = 0;
|
||||
} else {
|
||||
fprintf(stderr," Inconsistent data in force field file.\n"
|
||||
" Expected: 'A-B' type non-bonded data, found: %s\n",val);
|
||||
exit(73);
|
||||
}
|
||||
} else if (forcefield & FF_TYPE_CLASS2) {
|
||||
if (strcmp(val,"r-eps") == 0) {
|
||||
ljtypeflag = 1;
|
||||
} else {
|
||||
fprintf(stderr,"Inconsistent parameter file.\n"
|
||||
" Expected: 'r-eps' type non-bonded data, found: %s\n",val);
|
||||
exit(74);
|
||||
}
|
||||
}
|
||||
free((void *)val);
|
||||
|
||||
SearchAndFill(&ff_atomtypes);
|
||||
SearchAndFill(&equivalence);
|
||||
SearchAndFill(&ff_vdw);
|
||||
SearchAndFill(&ff_bond);
|
||||
if (forcefield & FF_TYPE_CLASS1) { /* Morse bond terms for class I */
|
||||
SearchAndFill(&ff_morse);
|
||||
}
|
||||
SearchAndFill(&ff_ang);
|
||||
SearchAndFill(&ff_tor);
|
||||
SearchAndFill(&ff_oop);
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) { /* Cross terms for class II */
|
||||
SearchAndFill(&ff_bonbon);
|
||||
SearchAndFill(&ff_bonang);
|
||||
SearchAndFill(&ff_angtor);
|
||||
SearchAndFill(&ff_angangtor);
|
||||
SearchAndFill(&ff_endbontor);
|
||||
SearchAndFill(&ff_midbontor);
|
||||
SearchAndFill(&ff_bonbon13);
|
||||
SearchAndFill(&ff_angang);
|
||||
}
|
||||
if (pflag > 1) {
|
||||
|
||||
fprintf(stderr,"\n Item %s has %d entries\n",
|
||||
ff_atomtypes.keyword,ff_atomtypes.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
equivalence.keyword,equivalence.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_vdw.keyword,ff_vdw.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_bond.keyword,ff_bond.entries);
|
||||
if (forcefield & FF_TYPE_CLASS1)
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_morse.keyword,ff_morse.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_ang.keyword,ff_ang.entries);
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_bonbon.keyword,ff_bonbon.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_bonang.keyword,ff_bonang.entries);
|
||||
}
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_tor.keyword,ff_tor.entries);
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_angtor.keyword,ff_angtor.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_angangtor.keyword,ff_angangtor.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_endbontor.keyword,ff_endbontor.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_midbontor.keyword,ff_midbontor.entries);
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_bonbon13.keyword,ff_bonbon13.entries);
|
||||
}
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_oop.keyword,ff_oop.entries);
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
fprintf(stderr," Item %s has %d entries\n",
|
||||
ff_angang.keyword,ff_angang.entries);
|
||||
}
|
||||
fprintf(stderr,"\n");
|
||||
}
|
||||
fclose(FrcF);
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,422 @@
|
|||
/******************************
|
||||
*
|
||||
* This function opens the .mdf file and extracts connectivity information
|
||||
* into the atoms Atom structure. It also updates the charge from the .car
|
||||
* file because the charge in the .mdf file has more significant figures.
|
||||
*
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <ctype.h>
|
||||
|
||||
|
||||
/* Prototype for function to process a single atom
|
||||
Returns int that flags end of data file */
|
||||
|
||||
static int get_molecule(char line[], int connect_col_no,
|
||||
int q_col_no, int *counter);
|
||||
|
||||
/* Prototype for function that takes connectivty record as stated in
|
||||
.mdf file and fills in any default values */
|
||||
static void MakeConnectFullForm(int *counter);
|
||||
|
||||
/* prototype for function to clean strange characters out of strings */
|
||||
|
||||
static void clean_string(char *);
|
||||
|
||||
static int blank_line(char *line)
|
||||
{
|
||||
while (*line != '\0') {
|
||||
if (isalnum((int) *line)) return 0;
|
||||
++line;
|
||||
}
|
||||
return 1;
|
||||
}
|
||||
|
||||
void ReadMdfFile(void)
|
||||
{
|
||||
char line[MAX_LINE_LENGTH]; /* Temporary storage for reading lines */
|
||||
char *col_no; /* Pointer to column number stored as char */
|
||||
char *col_name; /* Pointer to column name */
|
||||
int connect_col_no = 0; /* Column number where connection info begins */
|
||||
int q_col_no = 0; /* Column number containg charge information */
|
||||
int atom_counter=0; /* Keeps track of current atom number */
|
||||
|
||||
int i,j,k,kk,l,n,match,match2,status;
|
||||
char *temp_string;
|
||||
char *temp_residue;
|
||||
char *temp_atom_name;
|
||||
char *sptr;
|
||||
unsigned char at_end = 0;
|
||||
|
||||
/* Open .mdf file for reading */
|
||||
|
||||
|
||||
sprintf(line,"%s.mdf",rootname);
|
||||
if (pflag > 0) printf(" Reading mdf file: %s\n",line);
|
||||
if ((MdfF = fopen(line,"r")) == NULL ) {
|
||||
printf("Cannot open %s\n",line);
|
||||
exit(41);
|
||||
}
|
||||
|
||||
while (!at_end) {
|
||||
|
||||
sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
|
||||
|
||||
if (sptr != NULL) {
|
||||
|
||||
clean_string(line);
|
||||
|
||||
if (strncmp(line,"#end",4) == 0) {
|
||||
at_end = 1;
|
||||
} else if (strncmp(line,"@column",7) == 0) {
|
||||
|
||||
temp_string = strtok(line," ");
|
||||
col_no = strtok(NULL," ");
|
||||
col_name = strtok(NULL," ");
|
||||
if (strncmp(col_name,"charge",6) == 0) {
|
||||
if (strlen(col_name) < 8) {
|
||||
q_col_no = atoi(col_no);
|
||||
}
|
||||
} else if (strncmp(col_name,"connect",7) == 0) {
|
||||
connect_col_no = atoi(col_no);
|
||||
}
|
||||
} else if (strncmp(line,"@molecule",9) == 0) {
|
||||
|
||||
if ((q_col_no == 0) | (connect_col_no == 0)) {
|
||||
printf("Unable to process molecule without knowing charge\n");
|
||||
printf("and connections columns\n");
|
||||
exit(42);
|
||||
}
|
||||
sptr = fgets(line,MAX_LINE_LENGTH,MdfF);
|
||||
status = get_molecule(line,connect_col_no,q_col_no,&atom_counter);
|
||||
if (status == 0) {
|
||||
printf("Trouble reading molecule - exiting\n");
|
||||
exit(43);
|
||||
}
|
||||
}
|
||||
} else {
|
||||
printf("End of File found or error reading line\n");
|
||||
at_end = 1;
|
||||
}
|
||||
}
|
||||
|
||||
/* Next build list of residues for each molecule This will
|
||||
facilitate assigning connections numbers as well as figuring
|
||||
out bonds, angles, etc. This first loop just figures out the
|
||||
number of residues in each molecule and allocates memory to
|
||||
store information for each residue. The second loop fills
|
||||
in starting and ending atom positions for each residue
|
||||
*/
|
||||
|
||||
temp_string = (char *)calloc(MAX_STRING,sizeof(char));
|
||||
|
||||
for (n=0; n < no_molecules; n++) {
|
||||
molecule[n].no_residues = 1;
|
||||
|
||||
strncpy(temp_string,atoms[molecule[n].start].residue_string,MAX_NAME);
|
||||
for (i=molecule[n].start+1; i < molecule[n].end; i++) {
|
||||
if (strncmp(temp_string,atoms[i].residue_string,MAX_NAME) != 0) {
|
||||
molecule[n].no_residues++;
|
||||
strncpy(temp_string,atoms[i].residue_string,MAX_NAME);
|
||||
}
|
||||
}
|
||||
|
||||
molecule[n].residue = (struct ResidueList *)
|
||||
calloc(molecule[n].no_residues, sizeof(struct ResidueList));
|
||||
|
||||
if (molecule[n].residue == NULL) {
|
||||
printf("Unable to allocate memory for residue list - molecule %d\n",n);
|
||||
exit(44);
|
||||
}
|
||||
}
|
||||
for (n=0; n < no_molecules; n++) {
|
||||
j = 0;
|
||||
strncpy(molecule[n].residue[j].name,
|
||||
atoms[molecule[n].start].residue_string,MAX_NAME);
|
||||
|
||||
molecule[n].residue[j].start = molecule[n].start;
|
||||
for (i=molecule[n].start+1; i < molecule[n].end; i++) {
|
||||
if (strncmp(molecule[n].residue[j].name,
|
||||
atoms[i].residue_string,MAX_NAME) != 0) {
|
||||
|
||||
molecule[n].residue[j].end = i;
|
||||
molecule[n].residue[++j].start = i;
|
||||
strncpy(molecule[n].residue[j].name,atoms[i].residue_string,MAX_NAME);
|
||||
}
|
||||
}
|
||||
molecule[n].residue[j].end = molecule[n].end;
|
||||
/*
|
||||
printf("Molecule %d has %d residues",n,molecule[n].no_residues);
|
||||
for (i=0; i < molecule[n].no_residues; i++) {
|
||||
printf(" %s",molecule[n].residue[i].name);
|
||||
}
|
||||
printf("\n");
|
||||
for (i=molecule[n].start; i < molecule[n].end; i++) {
|
||||
printf(" atom %d residue %s\n",i,atoms[i].residue_string);
|
||||
}
|
||||
printf(" residue %s start %d end %d\n",molecule[n].residue[i].name,
|
||||
molecule[n].residue[i].start,molecule[n].residue[i].end);
|
||||
}
|
||||
*/
|
||||
}
|
||||
|
||||
/* Assign atom names in connections[] to corresponding atom numbers */
|
||||
|
||||
for (n=0; n < no_molecules; n++) {
|
||||
for (j=0; j < molecule[n].no_residues; j++) {
|
||||
for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
|
||||
i++) {
|
||||
for (l=0; l < atoms[i].no_connect; l++) {
|
||||
strncpy(temp_string,atoms[i].connections[l],MAX_STRING);
|
||||
temp_residue = strtok(temp_string,":");
|
||||
temp_atom_name = strtok(NULL,"%");
|
||||
|
||||
if (strcmp(temp_residue,molecule[n].residue[j].name) == 0) {
|
||||
|
||||
/* atom and connection are part of same residue
|
||||
Search names on just that residue */
|
||||
|
||||
k = molecule[n].residue[j].start;
|
||||
match = 0;
|
||||
while (!match && (k < molecule[n].residue[j].end)) {
|
||||
if (strcmp(atoms[k].name,temp_atom_name) == 0) {
|
||||
atoms[i].conn_no[l] = k;
|
||||
match = 1;
|
||||
} else
|
||||
k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
printf("Unable to resolve atom number of atom %d conn %d string %s:%s\n"
|
||||
" Something is wrong in the MDF file\n",
|
||||
i,l,temp_residue,temp_atom_name);
|
||||
exit(45);
|
||||
}
|
||||
} else {
|
||||
|
||||
/* atom and connection are on different residues
|
||||
First find the residue that the connection is
|
||||
on then loop over its atoms
|
||||
*/
|
||||
|
||||
k=0;
|
||||
match = 0;
|
||||
while (!match && (k < molecule[n].no_residues)) {
|
||||
if (strcmp(temp_residue,molecule[n].residue[k].name) == 0) {
|
||||
kk = molecule[n].residue[k].start;
|
||||
match2 = 0;
|
||||
while (!match2 && (kk < molecule[n].residue[k].end)) {
|
||||
if (strcmp(atoms[kk].name,temp_atom_name) == 0) {
|
||||
atoms[i].conn_no[l] = kk;
|
||||
match2 = 1;
|
||||
} else
|
||||
kk++;
|
||||
}
|
||||
if (match2 == 0) {
|
||||
printf("Unable to resolve atom number of atom %d conn %d string %s\n"
|
||||
" Something is wrong in the MDF file\n",
|
||||
i,l,atoms[i].connections[l]);
|
||||
exit(46);
|
||||
}
|
||||
match = 1;
|
||||
} else
|
||||
k++;
|
||||
}
|
||||
if (match == 0) {
|
||||
printf("Unable to find residue associated with conn %d %s on atom %d\n"
|
||||
" Something is wrong in the MDF file\n", l,atoms[i].connections[l],i);
|
||||
exit(47);
|
||||
}
|
||||
} /* end if */
|
||||
} /* l - loop over connections on atom i */
|
||||
} /* i - loop on atoms in residue j molecule n */
|
||||
} /* j - loop on residues in molecule n */
|
||||
} /* n - loop over molecules */
|
||||
|
||||
free(temp_string);
|
||||
/*
|
||||
for (n=0; n < no_molecules; n++) {
|
||||
|
||||
printf("Molecule %d has %d residues\n",n,molecule[n].no_residues);
|
||||
for (j=0; j < molecule[n].no_residues; j++) {
|
||||
printf(" Residue %d named %s\n",j,molecule[n].residue[j].name);
|
||||
for (i=molecule[n].residue[j].start; i < molecule[n].residue[j].end;
|
||||
i++) {
|
||||
printf(" Atom %d type %s connected to ",i,atoms[i].potential);
|
||||
for (l=0; l < atoms[i].no_connect; l++) printf(" %d ",
|
||||
atoms[i].conn_no[l]);
|
||||
printf("\n");
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
*/
|
||||
|
||||
/* Close .mdf file */
|
||||
|
||||
if (fclose(MdfF) !=0) {
|
||||
printf("Error closing %s.car\n", rootname);
|
||||
exit(1);
|
||||
}
|
||||
|
||||
} /* End ReadMdfFile function */
|
||||
|
||||
/*--------------------- get_molecule Function-----------------------*/
|
||||
|
||||
int get_molecule(char *line, int connect_col_no, int q_col_no,
|
||||
int *counter)
|
||||
{
|
||||
char *cur_field; /* For storing current string token */
|
||||
int i; /* Used in loop counters */
|
||||
int connect_no; /* Connection number within atom */
|
||||
int r_val = 1; /* Return value. 1 = successful
|
||||
0 = EOF encountered */
|
||||
/* Loop over atoms */
|
||||
|
||||
/* blank line signals end of molecule*/
|
||||
while(!blank_line(fgets(line,MAX_LINE_LENGTH,MdfF))) {
|
||||
/* while(strlen(fgets(line,MAX_LINE_LENGTH,MdfF)) > 2) { */
|
||||
|
||||
clean_string(line);
|
||||
|
||||
/* Get atom name */
|
||||
cur_field = strtok(line,":");
|
||||
sscanf(cur_field, "%s", atoms[*counter].residue_string);
|
||||
cur_field = strtok(NULL," ");
|
||||
/* Compare atom name with that in .car file */
|
||||
if (strcmp(atoms[*counter].name, cur_field)) {
|
||||
printf("Names %s from .car file and %s from .mdf file do not match\n",
|
||||
atoms[*counter].name, cur_field);
|
||||
printf("counter = %d\n",*counter);
|
||||
printf("Program Terminating\n");
|
||||
exit(4);
|
||||
}
|
||||
|
||||
/* Skip unwanted fields until charge column, then update charge */
|
||||
|
||||
for (i=1; i < q_col_no; i++) strtok(NULL," ");
|
||||
cur_field = strtok(NULL, " ");
|
||||
atoms[*counter].q = atof(cur_field);
|
||||
|
||||
/* Continue skipping unwanted fields until connectivity records begin */
|
||||
|
||||
for ( i = (q_col_no + 1); i < connect_col_no; i++) strtok(NULL," ");
|
||||
|
||||
/* Process connections */
|
||||
|
||||
connect_no = 0; /* reset connections counter */
|
||||
while ((cur_field = strtok(NULL," ")) && (connect_no < MAX_CONNECTIONS)) {
|
||||
sscanf(cur_field, "%s", atoms[*counter].connections[connect_no++]);
|
||||
}
|
||||
atoms[*counter].no_connect = connect_no;
|
||||
MakeConnectFullForm(counter);
|
||||
(*counter)++;
|
||||
|
||||
} /* End atom processing loop */
|
||||
|
||||
return r_val;
|
||||
|
||||
} /* End get_molecule function */
|
||||
|
||||
|
||||
|
||||
/*------------------------MakeConnectFullForm Function--------------------*/
|
||||
|
||||
void MakeConnectFullForm(int *counter) {
|
||||
|
||||
/* This function processes the connection names after all connections
|
||||
for an atom have been read in.
|
||||
It replaces any short forms that use implied default values
|
||||
with the full form connectivity record */
|
||||
|
||||
int i; /* Counter for character array */
|
||||
int j; /* loop counter */
|
||||
char tempname[2*MAX_STRING]; /* name of connection */
|
||||
char tempcell[10]; /* Values from connectivity record */
|
||||
char tempsym[5]; /* " " */
|
||||
char tempbo[6]; /* " " */
|
||||
char *charptr;
|
||||
|
||||
for ( j = 0; j < atoms[*counter].no_connect; j++) {
|
||||
/* If not full name, make name full */
|
||||
if (strchr(atoms[*counter].connections[j],':') == NULL) {
|
||||
strcpy(tempname,atoms[*counter].residue_string);
|
||||
strcat(tempname,":");
|
||||
strcat(tempname,
|
||||
atoms[*counter].connections[j]);
|
||||
/* truncate at capacity of target storage */
|
||||
tempname[MAX_STRING-1] = '\0';
|
||||
sscanf(tempname, "%s",
|
||||
atoms[*counter].connections[j]);
|
||||
} else sscanf(atoms[*counter].connections[j], "%s", tempname);
|
||||
/* Set cell variables */
|
||||
|
||||
i=0;
|
||||
charptr = (strchr(tempname,'%'));
|
||||
if (charptr != NULL) {
|
||||
while ( *charptr!='#' && *charptr!='/' && *charptr!='\000')
|
||||
tempcell[i++] = *(charptr++);
|
||||
tempcell[i] = '\000';
|
||||
} else strcpy(tempcell, "%000");
|
||||
|
||||
/* Set symmetry variables
|
||||
-- If not 1, cannot handle at this time */
|
||||
|
||||
i = 0;
|
||||
charptr = (strchr(tempname,'#'));
|
||||
if (charptr != NULL) {
|
||||
while (*charptr != '/' && *charptr !='\000') {
|
||||
tempsym[i++] = *(charptr++);
|
||||
if ((i==2) && (tempsym[1] != '1')) {
|
||||
printf("Msi2LMP is not equipped to handle symmetry operations\n");
|
||||
exit(5);
|
||||
}
|
||||
}
|
||||
tempsym[i] = '\000';
|
||||
} else strcpy(tempsym, "#1");
|
||||
|
||||
/* Set bond order and record in data structure */
|
||||
|
||||
i = 0;
|
||||
charptr = strchr(tempname,'/');
|
||||
if (charptr != NULL) {
|
||||
charptr++;
|
||||
while (*charptr != '\000')
|
||||
tempbo[i++] = *(charptr++);
|
||||
tempbo[i] = '\000';
|
||||
} else strcpy(tempbo, "1.0");
|
||||
|
||||
atoms[*counter].bond_order[j] = atof(tempbo);
|
||||
|
||||
/* Build connection name and store in atoms data structure */
|
||||
|
||||
strtok( tempname, "%#/");
|
||||
strcat( tempname, tempcell);
|
||||
strcat( tempname, tempsym);
|
||||
strcat( tempname, "/");
|
||||
strcat( tempname, tempbo);
|
||||
if (strlen(tempname) >= MAX_STRING) {
|
||||
printf("tempname overrun %s. truncating to ",tempname);
|
||||
/* truncate at capacity of target storage */
|
||||
tempname[MAX_STRING-1] = '\0';
|
||||
puts(tempname);
|
||||
}
|
||||
sscanf(tempname, "%s", atoms[*counter].connections[j]);
|
||||
}/*End for loop*/
|
||||
}/* End function MakeNameLong
|
||||
*/
|
||||
|
||||
void clean_string(char *string) {
|
||||
int i,n;
|
||||
short k;
|
||||
|
||||
n = strlen(string);
|
||||
for (i=0; i < n; i++) {
|
||||
k = (short)string[i];
|
||||
if ((k<32) | (k>127)) string[i] = '\0';
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,262 @@
|
|||
/****************************
|
||||
*
|
||||
* This function first allocates memory to the forcefield item
|
||||
* structures and then reads parameters from the forcefield file into the
|
||||
* allocated memory
|
||||
*
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
#include "Forcefield.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <ctype.h>
|
||||
|
||||
static int blank_line(char *line)
|
||||
{
|
||||
while (*line != '\0') {
|
||||
if (isalnum((int) *line)) return 0;
|
||||
++line;
|
||||
}
|
||||
return 1;
|
||||
}
|
||||
|
||||
static unsigned char string_match(const char *,const char *);
|
||||
|
||||
void ClearFrcItem(struct FrcFieldItem *item)
|
||||
{
|
||||
free(item->data);
|
||||
}
|
||||
|
||||
const char *SearchAndCheck(const char *keyword)
|
||||
{
|
||||
char *status;
|
||||
int got_it = 0;
|
||||
char line[MAX_LINE_LENGTH] = "empty";
|
||||
|
||||
rewind(FrcF);
|
||||
while (got_it == 0) {
|
||||
status = fgets( line, MAX_LINE_LENGTH, FrcF );
|
||||
if (status == NULL) {
|
||||
fprintf(stderr," Unable to find keyword '%s'\n",keyword);
|
||||
fprintf(stderr," Check consistency of forcefield name and class \n");
|
||||
fprintf(stderr," Exiting....\n");
|
||||
exit(1);
|
||||
}
|
||||
if (line[0] == '@') {
|
||||
if (string_match(strtok(line+1," '\t\n'("),keyword)) {
|
||||
got_it = 1;
|
||||
status = strtok(NULL," '\t\n(");
|
||||
if (status != NULL)
|
||||
return strdup(status);
|
||||
}
|
||||
}
|
||||
}
|
||||
return strdup("(unknown)");
|
||||
}
|
||||
|
||||
void SearchAndFill(struct FrcFieldItem *item)
|
||||
{
|
||||
int i,j; /* counters */
|
||||
int got_it = 0;
|
||||
int ctr = 0;
|
||||
long file_pos;
|
||||
char line[MAX_LINE_LENGTH] = "empty";
|
||||
char *charptr,*status;
|
||||
|
||||
/***********************ALLOCATE MEMORY FOR STRUCTURE ********************/
|
||||
|
||||
/* Read and discard lines until keyword is found */
|
||||
|
||||
rewind(FrcF);
|
||||
while (got_it == 0) {
|
||||
status = fgets( line, MAX_LINE_LENGTH, FrcF );
|
||||
if (status == NULL) {
|
||||
fprintf(stderr," Unable to find keyword '%s'\n",item->keyword);
|
||||
fprintf(stderr," Check consistency of forcefield name and class \n");
|
||||
fprintf(stderr," Exiting....\n");
|
||||
exit(1);
|
||||
}
|
||||
if (line[0] == '#') {
|
||||
if (string_match(strtok(line," '\t'("),item->keyword)) got_it = 1;
|
||||
}
|
||||
/* if (strncmp(line, item->keyword,strlen(item->keyword))==0) got_it = 1; */
|
||||
}
|
||||
|
||||
file_pos = ftell(FrcF);
|
||||
|
||||
/* Count the number of lines until next item is found */
|
||||
|
||||
while( strncmp(fgets(line,MAX_LINE_LENGTH,FrcF), "#", 1) != 0 )
|
||||
ctr++;
|
||||
|
||||
/* Allocate the memory using calloc */
|
||||
|
||||
item->data = (struct FrcFieldData *)calloc(ctr, sizeof(struct FrcFieldData));
|
||||
|
||||
if (item->data == NULL) {
|
||||
fprintf(stderr,"Could not allocate memory to %s\n", item->keyword);
|
||||
exit(2);
|
||||
}
|
||||
|
||||
/********************FILL PARAMETERS AND EQUIVALENCES ********************/
|
||||
|
||||
/* Read lines until keyword is found */
|
||||
|
||||
fseek(FrcF,file_pos,SEEK_SET);
|
||||
strcpy(line,"empty");
|
||||
|
||||
/* Read lines until data starts (when !--- is found) */
|
||||
|
||||
ctr = 0;
|
||||
while ( strncmp(line,"!---", 4) != 0 ) {
|
||||
fgets(line, MAX_LINE_LENGTH, FrcF);
|
||||
}
|
||||
|
||||
/* Get first line of data that isn't commented out */
|
||||
|
||||
fgets(line, MAX_LINE_LENGTH, FrcF);
|
||||
while (strncmp(line,"!",1) == 0) {
|
||||
fgets( line, MAX_LINE_LENGTH, FrcF);
|
||||
}
|
||||
|
||||
/* Read data into structure */
|
||||
|
||||
while( strncmp( line, "#", 1 ) != 0 ) {
|
||||
|
||||
float version;
|
||||
int reference,replace;
|
||||
char atom_types[5][5];
|
||||
double parameters[8];
|
||||
|
||||
/* version number and reference number */
|
||||
|
||||
version = atof(strtok(line, " "));
|
||||
reference = atoi(strtok(NULL, " "));
|
||||
|
||||
/* equivalences */
|
||||
|
||||
for(i = 0; i < item->number_of_members; i++ ) {
|
||||
charptr = strtok(NULL, " ");
|
||||
if (strlen(charptr) > 4) {
|
||||
fprintf(stderr,"Warning: type name overflow for '%s'. "
|
||||
"Truncating to 4 characters.\n",charptr);
|
||||
}
|
||||
sscanf(charptr,"%4s",atom_types[i]);
|
||||
}
|
||||
|
||||
/* parameters -- Because of symmetrical terms, bonang, angtor, and
|
||||
endbontor have to be treated carefully */
|
||||
|
||||
for( i = 0; i < item->number_of_parameters; i++ ) {
|
||||
charptr = strtok(NULL, " ");
|
||||
if(charptr == NULL) {
|
||||
for ( j = i; j < item->number_of_parameters; j++ )
|
||||
parameters[j] = parameters[j-i];
|
||||
break;
|
||||
} else {
|
||||
parameters[i] = atof(charptr);
|
||||
}
|
||||
}
|
||||
/* Search for matching sets of atom types.
|
||||
If found and the version number is greater, substitute
|
||||
the current set of parameters in place of the found set.
|
||||
Otherwise, add the current set of parameters to the
|
||||
list.
|
||||
*/
|
||||
replace = ctr;
|
||||
for (j=0; j < ctr; j++) {
|
||||
|
||||
int k=0;
|
||||
int match = 1;
|
||||
while (match && (k < item->number_of_members)) {
|
||||
if (strncmp(item->data[j].ff_types[k],atom_types[k],5) == 0)
|
||||
k++;
|
||||
else
|
||||
match = 0;
|
||||
}
|
||||
if (match == 1) {
|
||||
replace = j;
|
||||
break;
|
||||
}
|
||||
}
|
||||
if (replace != ctr) {
|
||||
if (version > item->data[replace].ver) {
|
||||
|
||||
if (pflag > 1) {
|
||||
fprintf(stderr," Using higher version of parameters for");
|
||||
fprintf(stderr," %s ",item->keyword);
|
||||
for (i=0; i < item->number_of_members; i++)
|
||||
fprintf(stderr,"%s ",atom_types[i]);
|
||||
fprintf(stderr," version %3.2f\n",version);
|
||||
}
|
||||
|
||||
item->data[replace].ver = version;
|
||||
item->data[replace].ref = reference;
|
||||
for (i=0; i < item->number_of_members; i++) {
|
||||
strncpy(item->data[replace].ff_types[i],atom_types[i],5);
|
||||
}
|
||||
for (i=0; i < item->number_of_parameters; i++) {
|
||||
item->data[replace].ff_param[i] = parameters[i];
|
||||
}
|
||||
} else {
|
||||
if (pflag > 1) {
|
||||
fprintf(stderr," Using higher version of parameters for");
|
||||
fprintf(stderr," %s ",item->keyword);
|
||||
for (i=0; i < item->number_of_members; i++)
|
||||
fprintf(stderr,"%s ",item->data[replace].ff_types[i]);
|
||||
fprintf(stderr," version %3.2f\n",item->data[replace].ver);
|
||||
}
|
||||
}
|
||||
} else {
|
||||
item->data[ctr].ver = version;
|
||||
item->data[ctr].ref = reference;
|
||||
for (i=0; i < item->number_of_members; i++) {
|
||||
strncpy(item->data[ctr].ff_types[i],atom_types[i],5);
|
||||
}
|
||||
for (i=0; i < item->number_of_parameters; i++) {
|
||||
item->data[ctr].ff_param[i] = parameters[i];
|
||||
}
|
||||
ctr++;
|
||||
}
|
||||
fgets( line, MAX_LINE_LENGTH, FrcF);
|
||||
/*if blank line encountered, get next */
|
||||
while((blank_line(line)) ||
|
||||
(strncmp(line,"!",1) == 0)) {
|
||||
status = fgets( line, MAX_LINE_LENGTH, FrcF);
|
||||
if (status == NULL) break;
|
||||
}
|
||||
}
|
||||
item->entries = ctr;
|
||||
|
||||
/*Debugging
|
||||
fprintf(stderr,"\n%s\n", item->keyword);
|
||||
for(i=0;i<ctr;i++) {
|
||||
for(j=0;j<item->number_of_members;j++)
|
||||
fprintf(stderr,"%3s ", item->data[i].ff_equiv[j]);
|
||||
fprintf(stderr," ");
|
||||
for(j=0;j<item->number_of_parameters;j++)
|
||||
fprintf(stderr,"%10.5f ",item->data[i].ff_param[j]);
|
||||
fprintf(stderr,"\n");
|
||||
}
|
||||
*/
|
||||
}
|
||||
|
||||
unsigned char string_match(const char *string1,const char *string2)
|
||||
{
|
||||
int len1,len2;
|
||||
|
||||
len1 = strlen(string1);
|
||||
len2 = strlen(string2);
|
||||
|
||||
if (len1 != len2) {
|
||||
return 0;
|
||||
} else {
|
||||
if (strncmp(string1,string2,len1) == 0) {
|
||||
return 1;
|
||||
} else {
|
||||
return 0;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -0,0 +1,478 @@
|
|||
/*
|
||||
* This function creates and writes the data file to be used with LAMMPS
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
#include "Forcefield.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
|
||||
void WriteDataFile(char *nameroot)
|
||||
{
|
||||
int i,j,k,m;
|
||||
char line[MAX_LINE_LENGTH];
|
||||
FILE *DatF;
|
||||
|
||||
/* Open data file */
|
||||
|
||||
sprintf(line,"%s.data",rootname);
|
||||
if (pflag > 0) {
|
||||
printf(" Writing LAMMPS data file %s.data",rootname);
|
||||
if (forcefield & FF_TYPE_CLASS1) puts(" for Class I force field");
|
||||
if (forcefield & FF_TYPE_CLASS2) puts(" for Class II force field");
|
||||
if (forcefield & FF_TYPE_OPLSAA) puts(" for OPLS-AA force field");
|
||||
}
|
||||
|
||||
if ((DatF = fopen(line,"w")) == NULL ) {
|
||||
printf("Cannot open %s\n",line);
|
||||
exit(62);
|
||||
}
|
||||
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0;
|
||||
|
||||
if (hintflag) fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION
|
||||
" / CGCMM for %s\n\n", nameroot);
|
||||
else fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION
|
||||
" for %s\n\n", nameroot);
|
||||
fprintf(DatF, " %6d atoms\n", total_no_atoms);
|
||||
fprintf(DatF, " %6d bonds\n", total_no_bonds);
|
||||
fprintf(DatF, " %6d angles\n",total_no_angles);
|
||||
fprintf(DatF, " %6d dihedrals\n", total_no_dihedrals);
|
||||
fprintf(DatF, " %6d impropers\n", total_no_oops+total_no_angle_angles);
|
||||
fputs("\n",DatF);
|
||||
|
||||
|
||||
fprintf(DatF, " %3d atom types\n", no_atom_types);
|
||||
if (no_bond_types > 0)
|
||||
fprintf(DatF, " %3d bond types\n", no_bond_types);
|
||||
if (no_angle_types> 0)
|
||||
fprintf(DatF, " %3d angle types\n", no_angle_types);
|
||||
if (no_dihedral_types > 0) fprintf (DatF," %3d dihedral types\n",
|
||||
no_dihedral_types);
|
||||
if (forcefield & FF_TYPE_CLASS1) {
|
||||
if (no_oop_types > 0)
|
||||
fprintf (DatF, " %3d improper types\n", no_oop_types);
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
if ((no_oop_types + no_angleangle_types) > 0)
|
||||
fprintf (DatF, " %3d improper types\n",
|
||||
no_oop_types + no_angleangle_types);
|
||||
}
|
||||
|
||||
/* Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 */
|
||||
|
||||
if (TriclinicFlag == 0) {
|
||||
fputs("\n",DatF);
|
||||
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
|
||||
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
|
||||
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
|
||||
} else {
|
||||
fputs("\n",DatF);
|
||||
fprintf(DatF, " %15.9f %15.9f xlo xhi\n", box[0][0], box[1][0]);
|
||||
fprintf(DatF, " %15.9f %15.9f ylo yhi\n", box[0][1], box[1][1]);
|
||||
fprintf(DatF, " %15.9f %15.9f zlo zhi\n", box[0][2], box[1][2]);
|
||||
fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n",box[2][0], box[2][1], box[2][2]);
|
||||
}
|
||||
|
||||
/* MASSES */
|
||||
|
||||
fprintf(DatF, "\nMasses\n\n");
|
||||
for(k=0; k < no_atom_types; k++) {
|
||||
if (hintflag) fprintf(DatF, " %3d %10.6f # %s\n",k+1,atomtypes[k].mass,atomtypes[k].potential);
|
||||
else fprintf(DatF, " %3d %10.6f\n",k+1,atomtypes[k].mass);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
|
||||
/* COEFFICIENTS */
|
||||
|
||||
fputs("Pair Coeffs",DatF);
|
||||
if (hintflag) {
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
|
||||
fputs(" # lj/cut/coul/long\n\n",DatF);
|
||||
else if (forcefield & FF_TYPE_CLASS2)
|
||||
fputs(" # lj/class2/coul/long\n\n",DatF);
|
||||
} else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_atom_types; i++) {
|
||||
fprintf(DatF, " %3i ", i+1);
|
||||
for ( j = 0; j < 2; j++)
|
||||
fprintf(DatF, "%14.10f ",atomtypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF, "# %s\n",atomtypes[i].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
if (no_bond_types > 0) {
|
||||
m = 0;
|
||||
if (forcefield & FF_TYPE_CLASS1) m = 2;
|
||||
if (forcefield & FF_TYPE_OPLSAA) m = 2;
|
||||
if (forcefield & FF_TYPE_CLASS2) m = 4;
|
||||
|
||||
fputs("Bond Coeffs",DatF);
|
||||
if (hintflag) {
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
|
||||
fputs(" # harmonic\n\n",DatF);
|
||||
else if (forcefield & FF_TYPE_CLASS2)
|
||||
fputs(" # class2\n\n",DatF);
|
||||
} else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_bond_types; i++) {
|
||||
fprintf(DatF, " %3i", i+1);
|
||||
for ( j = 0; j < m; j++)
|
||||
fprintf(DatF, " %10.4f", bondtypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF," # %s-%s\n",atomtypes[bondtypes[i].types[0]].potential,
|
||||
atomtypes[bondtypes[i].types[1]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
if (no_angle_types > 0) {
|
||||
m = 0;
|
||||
if (forcefield & FF_TYPE_CLASS1) m = 2;
|
||||
if (forcefield & FF_TYPE_OPLSAA) m = 2;
|
||||
if (forcefield & FF_TYPE_CLASS2) m = 4;
|
||||
|
||||
fputs("Angle Coeffs",DatF);
|
||||
if (hintflag) {
|
||||
if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA))
|
||||
fputs(" # harmonic\n\n",DatF);
|
||||
else if (forcefield & FF_TYPE_CLASS2)
|
||||
fputs(" # class2\n\n",DatF);
|
||||
} else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_angle_types; i++) {
|
||||
fprintf(DatF, " %3i", i+1);
|
||||
for ( j = 0; j < m; j++)
|
||||
fprintf(DatF, " %10.4f", angletypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF," # %s-%s-%s\n",
|
||||
atomtypes[angletypes[i].types[0]].potential,
|
||||
atomtypes[angletypes[i].types[1]].potential,
|
||||
atomtypes[angletypes[i].types[2]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
if (no_dihedral_types > 0) {
|
||||
|
||||
fputs("Dihedral Coeffs",DatF);
|
||||
if (forcefield & FF_TYPE_CLASS1) {
|
||||
|
||||
if (hintflag) fputs(" # harmonic\n\n",DatF);
|
||||
else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%3i %10.4f %3i %3i", i+1,
|
||||
dihedraltypes[i].params[0],
|
||||
(int) dihedraltypes[i].params[1],
|
||||
(int) dihedraltypes[i].params[2]);
|
||||
if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
|
||||
atomtypes[dihedraltypes[i].types[0]].potential,
|
||||
atomtypes[dihedraltypes[i].types[1]].potential,
|
||||
atomtypes[dihedraltypes[i].types[2]].potential,
|
||||
atomtypes[dihedraltypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
} else if (forcefield & FF_TYPE_OPLSAA) {
|
||||
|
||||
if (hintflag) fputs(" # opls\n\n",DatF);
|
||||
else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, " %3i",i+1);
|
||||
for ( j = 0; j < 4; j++)
|
||||
fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
|
||||
atomtypes[dihedraltypes[i].types[0]].potential,
|
||||
atomtypes[dihedraltypes[i].types[1]].potential,
|
||||
atomtypes[dihedraltypes[i].types[2]].potential,
|
||||
atomtypes[dihedraltypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
} else if (forcefield & FF_TYPE_CLASS2) {
|
||||
|
||||
if (hintflag) fputs(" # class2\n\n",DatF);
|
||||
else fputs("\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, " %3i",i+1);
|
||||
for ( j = 0; j < 6; j++)
|
||||
fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
|
||||
atomtypes[dihedraltypes[i].types[0]].potential,
|
||||
atomtypes[dihedraltypes[i].types[1]].potential,
|
||||
atomtypes[dihedraltypes[i].types[2]].potential,
|
||||
atomtypes[dihedraltypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS1) {
|
||||
if (no_oop_types > 0) {
|
||||
/* cvff improper coeffs are: type K0 d n */
|
||||
if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF);
|
||||
else fputs("Improper Coeffs\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_oop_types; i++) {
|
||||
fprintf(DatF,"%5i %10.4f %3i %3i ",i+1,
|
||||
ooptypes[i].params[0], (int) ooptypes[i].params[1],
|
||||
(int) ooptypes[i].params[2]);
|
||||
|
||||
if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
|
||||
atomtypes[ooptypes[i].types[0]].potential,
|
||||
atomtypes[ooptypes[i].types[1]].potential,
|
||||
atomtypes[ooptypes[i].types[2]].potential,
|
||||
atomtypes[ooptypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
} else if (forcefield & FF_TYPE_OPLSAA) {
|
||||
if (no_oop_types > 0) {
|
||||
/* opls improper coeffs are like cvff: type K0 d(=-1) n(=2) */
|
||||
if (hintflag) fputs("Improper Coeffs # cvff\n\n",DatF);
|
||||
else fputs("Improper Coeffs\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_oop_types; i++) {
|
||||
fprintf(DatF,"%5i %10.4f %3i %3i ",i+1,
|
||||
ooptypes[i].params[0], (int) ooptypes[i].params[1],
|
||||
(int) ooptypes[i].params[2]);
|
||||
|
||||
if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
|
||||
atomtypes[ooptypes[i].types[0]].potential,
|
||||
atomtypes[ooptypes[i].types[1]].potential,
|
||||
atomtypes[ooptypes[i].types[2]].potential,
|
||||
atomtypes[ooptypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
} else if (forcefield & FF_TYPE_CLASS2) {
|
||||
if ((no_oop_types + no_angleangle_types) > 0) {
|
||||
if (hintflag) fputs("Improper Coeffs # class2\n\n",DatF);
|
||||
else fputs("Improper Coeffs\n\n",DatF);
|
||||
|
||||
for (i=0; i < no_oop_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 2; j++)
|
||||
fprintf(DatF, "%10.4f ", ooptypes[i].params[j]);
|
||||
|
||||
if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
|
||||
atomtypes[ooptypes[i].types[0]].potential,
|
||||
atomtypes[ooptypes[i].types[1]].potential,
|
||||
atomtypes[ooptypes[i].types[2]].potential,
|
||||
atomtypes[ooptypes[i].types[3]].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
for (i=0; i < no_angleangle_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+no_oop_types+1);
|
||||
for ( j = 0; j < 2; j++)
|
||||
fprintf(DatF, "%10.4f ", 0.0);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
}
|
||||
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
|
||||
if (no_angle_types > 0) {
|
||||
fprintf(DatF,"BondBond Coeffs\n\n");
|
||||
for (i=0; i < no_angle_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 3; j++)
|
||||
fprintf(DatF, "%10.4f ", angletypes[i].bondbond_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
fprintf(DatF,"BondAngle Coeffs\n\n");
|
||||
|
||||
for (i=0; i < no_angle_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 4; j++)
|
||||
fprintf(DatF, "%10.4f ",angletypes[i].bondangle_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
if ((no_oop_types+no_angleangle_types) > 0) {
|
||||
fprintf(DatF,"AngleAngle Coeffs\n\n");
|
||||
for (i=0; i < no_oop_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 6; j++)
|
||||
fprintf(DatF, "%10.4f ", ooptypes[i].angleangle_params[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
for (i=0; i < no_angleangle_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+no_oop_types+1);
|
||||
for ( j = 0; j < 6; j++)
|
||||
fprintf(DatF, "%10.4f ", angleangletypes[i].params[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
if (no_dihedral_types > 0) {
|
||||
fprintf(DatF,"AngleAngleTorsion Coeffs\n\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 3; j++)
|
||||
fprintf(DatF,"%10.4f ",
|
||||
dihedraltypes[i].angleangledihedral_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
fprintf(DatF,"EndBondTorsion Coeffs\n\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%i ", i+1);
|
||||
for ( j = 0; j < 8; j++)
|
||||
fprintf(DatF, "%10.4f ",
|
||||
dihedraltypes[i].endbonddihedral_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
fprintf(DatF,"MiddleBondTorsion Coeffs\n\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 4; j++)
|
||||
fprintf(DatF,"%10.4f ",
|
||||
dihedraltypes[i].midbonddihedral_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
|
||||
fprintf(DatF,"BondBond13 Coeffs\n\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 3; j++)
|
||||
fprintf(DatF, "%10.4f ",
|
||||
dihedraltypes[i].bond13_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
fprintf(DatF,"AngleTorsion Coeffs\n\n");
|
||||
for (i=0; i < no_dihedral_types; i++) {
|
||||
fprintf(DatF, "%3i ", i+1);
|
||||
for ( j = 0; j < 8; j++)
|
||||
fprintf(DatF, "%10.4f ",
|
||||
dihedraltypes[i].angledihedral_cross_term[j]);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
}
|
||||
|
||||
/*--------------------------------------------------------------------*/
|
||||
|
||||
/* ATOMS */
|
||||
|
||||
if (hintflag) fputs("Atoms # full\n\n",DatF);
|
||||
else fputs("Atoms\n\n",DatF);
|
||||
|
||||
for(k=0; k < total_no_atoms; k++) {
|
||||
int typ = atoms[k].type;
|
||||
fprintf(DatF," %6i %6i %3i %9.6f %15.9f %15.9f %15.9f %3i %3i %3i",
|
||||
k+1,
|
||||
atoms[k].molecule,
|
||||
typ+1,
|
||||
atoms[k].q,
|
||||
atoms[k].x[0],
|
||||
atoms[k].x[1],
|
||||
atoms[k].x[2],
|
||||
atoms[k].image[0],
|
||||
atoms[k].image[1],
|
||||
atoms[k].image[2]);
|
||||
if (hintflag) fprintf(DatF," # %s\n",atomtypes[typ].potential);
|
||||
else fputs("\n",DatF);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
|
||||
/***** BONDS *****/
|
||||
|
||||
if (total_no_bonds > 0) {
|
||||
fprintf(DatF, "Bonds\n\n");
|
||||
for(k=0; k < total_no_bonds; k++)
|
||||
fprintf(DatF, "%6i %3i %6i %6i\n",k+1,
|
||||
bonds[k].type+1,
|
||||
bonds[k].members[0]+1,
|
||||
bonds[k].members[1]+1);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
/***** ANGLES *****/
|
||||
|
||||
if (total_no_angles > 0) {
|
||||
fprintf(DatF, "Angles\n\n");
|
||||
for(k=0; k < total_no_angles; k++)
|
||||
fprintf(DatF, "%6i %3i %6i %6i %6i\n",k+1,
|
||||
angles[k].type+1,
|
||||
angles[k].members[0]+1,
|
||||
angles[k].members[1]+1,
|
||||
angles[k].members[2]+1);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
|
||||
/***** TORSIONS *****/
|
||||
|
||||
if (total_no_dihedrals > 0) {
|
||||
fprintf(DatF,"Dihedrals\n\n");
|
||||
for(k=0; k < total_no_dihedrals; k++)
|
||||
fprintf(DatF, "%6i %3i %6i %6i %6i %6i\n",k+1,
|
||||
dihedrals[k].type+1,
|
||||
dihedrals[k].members[0]+1,
|
||||
dihedrals[k].members[1]+1,
|
||||
dihedrals[k].members[2]+1,
|
||||
dihedrals[k].members[3]+1);
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
/***** OUT-OF-PLANES *****/
|
||||
|
||||
if (total_no_oops+total_no_angle_angles > 0) {
|
||||
fprintf(DatF,"Impropers\n\n");
|
||||
for (k=0; k < total_no_oops; k++)
|
||||
fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n", k+1,
|
||||
oops[k].type+1,
|
||||
oops[k].members[0]+1,
|
||||
oops[k].members[1]+1,
|
||||
oops[k].members[2]+1,
|
||||
oops[k].members[3]+1);
|
||||
if (forcefield & FF_TYPE_CLASS2) {
|
||||
for (k=0; k < total_no_angle_angles; k++)
|
||||
fprintf(DatF, "%6i %3i %6i %6i %6i %6i \n",k+total_no_oops+1,
|
||||
angleangles[k].type+no_oop_types+1,
|
||||
angleangles[k].members[0]+1,
|
||||
angleangles[k].members[1]+1,
|
||||
angleangles[k].members[2]+1,
|
||||
angleangles[k].members[3]+1);
|
||||
}
|
||||
fputs("\n",DatF);
|
||||
}
|
||||
|
||||
/* Close data file */
|
||||
|
||||
if (fclose(DatF) !=0) {
|
||||
printf("Error closing %s.lammps05\n", rootname);
|
||||
exit(61);
|
||||
}
|
||||
}
|
||||
|
||||
|
|
@ -0,0 +1,439 @@
|
|||
/*
|
||||
*
|
||||
* msi2lmp.exe
|
||||
*
|
||||
* v3.9.7 AK- Add check to enforce that Class1/OPLS-AA use A-B parameter
|
||||
* conventions in force field file and Class2 us r-eps conventions
|
||||
*
|
||||
* v3.9.6 AK- Refactoring of MDF file parser with more consistent
|
||||
* handling of compile time constants MAX_NAME and MAX_STRING
|
||||
*
|
||||
* v3.9.5 AK- Add TopoTools style force field parameter type hints
|
||||
*
|
||||
* v3.9.4 AK- Make force field style hints optional with a flag
|
||||
*
|
||||
* v3.9.3 AK- Bugfix for triclinic cells.
|
||||
*
|
||||
* v3.9.2 AK- Support for writing out force field style hints
|
||||
*
|
||||
* v3.9.1 AK- Bugfix for Class2. Free allocated memory. Print version number.
|
||||
*
|
||||
* v3.9 AK - Rudimentary support for OPLS-AA
|
||||
*
|
||||
* v3.8 AK - Some refactoring and cleanup of global variables
|
||||
* - Bugfixes for argument parsing and improper definitions
|
||||
* - improved handling of box dimensions and image flags
|
||||
* - port to compiling on windows using MinGW
|
||||
* - more consistent print level handling
|
||||
* - more consistent handling of missing parameters
|
||||
* - Added a regression test script with examples.
|
||||
*
|
||||
* V3.7 STM - Added support for triclinic cells
|
||||
*
|
||||
* v3.6 KLA - Changes to output to either lammps 2001 (F90 version) or to
|
||||
* lammps 2005 (C++ version)
|
||||
*
|
||||
* v3.4 JEC - a number of minor changes due to way newline and EOF are generated
|
||||
* on Materials Studio generated .car and .mdf files as well as odd
|
||||
* behavior out of newer Linux IO libraries. ReadMdfFile was restructured
|
||||
* in the process.
|
||||
*
|
||||
* v3.1 JEC - changed IO interface to standard in/out, forcefield file
|
||||
* location can be indicated by environmental variable; added
|
||||
* printing options, consistency checks and forcefield
|
||||
* parameter versions sensitivity (highest one used)
|
||||
*
|
||||
* v3.0 JEC - program substantially rewritten to reduce execution time
|
||||
* and be 98 % dynamic in memory use (still fixed limits on
|
||||
* number of parameter types for different internal coordinate
|
||||
* sets)
|
||||
*
|
||||
* v2.0 MDP - got internal coordinate information from mdf file and
|
||||
* forcefield parameters from frc file thus eliminating
|
||||
* need for Discover
|
||||
*
|
||||
* V1.0 SL - original version. Used .car file and internal coordinate
|
||||
* information from Discover to produce LAMMPS data file.
|
||||
*
|
||||
* This program uses the .car and .mdf files from MSI/Biosyms's INSIGHT
|
||||
* program to produce a LAMMPS data file.
|
||||
*
|
||||
* The program is started by supplying information at the command prompt
|
||||
* according to the usage described below.
|
||||
*
|
||||
* USAGE: msi2lmp3 ROOTNAME {-print #} {-class #} {-frc FRC_FILE} {-ignore} {-nocenter} {-oldstyle}
|
||||
*
|
||||
* -- msi2lmp3 is the name of the executable
|
||||
* -- ROOTNAME is the base name of the .car and .mdf files
|
||||
* -- all opther flags are optional and can be abbreviated (e.g. -p instead of -print)
|
||||
*
|
||||
* -- -print
|
||||
* # is the print level: 0 - silent except for errors
|
||||
* 1 - minimal (default)
|
||||
* 2 - more verbose
|
||||
* 3 - even more verbose
|
||||
* -- -class
|
||||
* # is the class of forcefield to use (I or 1 = Class I e.g., CVFF, clayff)
|
||||
* (II or 2 = Class II e.g., CFFx, COMPASS)
|
||||
* (O or 0 = OPLS-AA)
|
||||
* default is -class I
|
||||
*
|
||||
* -- -ignore - tells msi2lmp to ignore warnings and errors and keep going
|
||||
*
|
||||
* -- -nocenter - tells msi2lmp to not center the box around the (geometrical)
|
||||
* center of the atoms, but around the origin
|
||||
*
|
||||
* -- -oldstyle - tells msi2lmp to write out a data file without style hints
|
||||
* (to be compatible with older LAMMPS versions)
|
||||
*
|
||||
* -- -shift - tells msi2lmp to shift the entire system (box and coordinates)
|
||||
* by a vector (default: 0.0 0.0 0.0)
|
||||
*
|
||||
* -- -frc - specifies name of the forcefield file (e.g., cff91)
|
||||
*
|
||||
* If the name includes a hard wired directory (i.e., if the name
|
||||
* starts with . or /), then the name is used alone. Otherwise,
|
||||
* the program looks for the forcefield file in $MSI2LMP_LIBRARY.
|
||||
* If $MSI2LMP_LIBRARY is not set, then the current directory is
|
||||
* used.
|
||||
*
|
||||
* If the file name does not include a dot after the first
|
||||
* character, then .frc is appended to the name.
|
||||
*
|
||||
* For example, -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY
|
||||
* or .)
|
||||
*
|
||||
* -frc cff/cff91 (assumes cff91.frc is in
|
||||
* $MSI2LMP_LIBRARY/cff or ./cff)
|
||||
*
|
||||
* -frc /usr/local/forcefields/cff95 (absolute
|
||||
* location)
|
||||
*
|
||||
* By default, the program uses $MSI2LMP_LIBRARY/cvff.frc
|
||||
*
|
||||
* -- output is written to a file called ROOTNAME.data
|
||||
*
|
||||
*
|
||||
****************************************************************
|
||||
*
|
||||
* msi2lmp
|
||||
*
|
||||
* This is the third version of a program that generates a LAMMPS
|
||||
* data file based on the information in a MSI car file (atom
|
||||
* coordinates) and mdf file (molecular topology). A key part of
|
||||
* the program looks up forcefield parameters from an MSI frc file.
|
||||
*
|
||||
* The first version was written by Steve Lustig at Dupont, but
|
||||
* required using Discover to derive internal coordinates and
|
||||
* forcefield parameters
|
||||
*
|
||||
* The second version was written by Michael Peachey while an
|
||||
* in intern in the Cray Chemistry Applications Group managed
|
||||
* by John Carpenter. This version derived internal coordinates
|
||||
* from the mdf file and looked up parameters in the frc file
|
||||
* thus eliminating the need for Discover.
|
||||
*
|
||||
* The third version was written by John Carpenter to optimize
|
||||
* the performance of the program for large molecular systems
|
||||
* (the original code for deriving atom numbers was quadratic in time)
|
||||
* and to make the program fully dynamic. The second version used
|
||||
* fixed dimension arrays for the internal coordinates.
|
||||
*
|
||||
* John Carpenter can be contacted by sending email to
|
||||
* jec374@earthlink.net
|
||||
*
|
||||
* November 2000
|
||||
*/
|
||||
|
||||
#include "msi2lmp.h"
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <ctype.h>
|
||||
|
||||
/* global variables */
|
||||
|
||||
char *rootname;
|
||||
double pbc[6];
|
||||
double box[3][3];
|
||||
double shift[3];
|
||||
int periodic = 1;
|
||||
int TriclinicFlag = 0;
|
||||
int forcefield = 0;
|
||||
int centerflag = 1;
|
||||
int hintflag = 1;
|
||||
int ljtypeflag = 0;
|
||||
|
||||
int pflag;
|
||||
int iflag;
|
||||
int *no_atoms;
|
||||
int no_molecules;
|
||||
int replicate[3];
|
||||
int total_no_atoms = 0;
|
||||
int total_no_bonds = 0;
|
||||
int total_no_angles = 0;
|
||||
int total_no_dihedrals = 0;
|
||||
int total_no_angle_angles = 0;
|
||||
int total_no_oops = 0;
|
||||
int no_atom_types = 0;
|
||||
int no_bond_types = 0;
|
||||
int no_angle_types = 0;
|
||||
int no_dihedral_types = 0;
|
||||
int no_oop_types = 0;
|
||||
int no_angleangle_types = 0;
|
||||
char *FrcFileName = NULL;
|
||||
FILE *CarF = NULL;
|
||||
FILE *FrcF = NULL;
|
||||
FILE *PrmF = NULL;
|
||||
FILE *MdfF = NULL;
|
||||
FILE *RptF = NULL;
|
||||
|
||||
struct Atom *atoms = NULL;
|
||||
struct MoleculeList *molecule = NULL;
|
||||
struct BondList *bonds = NULL;
|
||||
struct AngleList *angles = NULL;
|
||||
struct DihedralList *dihedrals = NULL;
|
||||
struct OOPList *oops = NULL;
|
||||
struct AngleAngleList *angleangles = NULL;
|
||||
struct AtomTypeList *atomtypes = NULL;
|
||||
struct BondTypeList *bondtypes = NULL;
|
||||
struct AngleTypeList *angletypes = NULL;
|
||||
struct DihedralTypeList *dihedraltypes = NULL;
|
||||
struct OOPTypeList *ooptypes = NULL;
|
||||
struct AngleAngleTypeList *angleangletypes = NULL;
|
||||
|
||||
void condexit(int val)
|
||||
{
|
||||
if (iflag == 0) exit(val);
|
||||
}
|
||||
|
||||
static int check_arg(char **arg, const char *flag, int num, int argc)
|
||||
{
|
||||
if (num >= argc) {
|
||||
printf("Missing argument to \"%s\" flag\n",flag);
|
||||
return 1;
|
||||
}
|
||||
if (arg[num][0] == '-') {
|
||||
printf("Incorrect argument to \"%s\" flag: %s\n",flag,arg[num]);
|
||||
return 1;
|
||||
}
|
||||
return 0;
|
||||
}
|
||||
|
||||
int main (int argc, char *argv[])
|
||||
{
|
||||
int n,i,found_sep;
|
||||
const char *frc_dir_name = NULL;
|
||||
const char *frc_file_name = NULL;
|
||||
|
||||
pflag = 1;
|
||||
iflag = 0;
|
||||
forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON;
|
||||
shift[0] = shift[1] = shift[2] = 0.0;
|
||||
|
||||
frc_dir_name = getenv("MSI2LMP_LIBRARY");
|
||||
|
||||
if (argc < 2) {
|
||||
printf("usage: %s <rootname> [-class <I|1|II|2>] [-frc <path to frc file>] [-print #] [-ignore] [-nocenter] [-oldstyle]\n",argv[0]);
|
||||
return 1;
|
||||
} else { /* rootname was supplied as first argument, copy to rootname */
|
||||
int len = strlen(argv[1]) + 1;
|
||||
rootname = (char *)malloc(len);
|
||||
strcpy(rootname,argv[1]);
|
||||
}
|
||||
|
||||
n = 2;
|
||||
while (n < argc) {
|
||||
if (strncmp(argv[n],"-c",2) == 0) {
|
||||
n++;
|
||||
if (check_arg(argv,"-class",n,argc))
|
||||
return 2;
|
||||
if ((strcmp(argv[n],"I") == 0) || (strcmp(argv[n],"1") == 0)) {
|
||||
forcefield = FF_TYPE_CLASS1 | FF_TYPE_COMMON;
|
||||
} else if ((strcmp(argv[n],"II") == 0) || (strcmp(argv[n],"2") == 0)) {
|
||||
forcefield = FF_TYPE_CLASS2 | FF_TYPE_COMMON;
|
||||
} else if ((strcmp(argv[n],"O") == 0) || (strcmp(argv[n],"0") == 0)) {
|
||||
forcefield = FF_TYPE_OPLSAA | FF_TYPE_COMMON;
|
||||
} else {
|
||||
printf("Unrecognized Forcefield class: %s\n",argv[n]);
|
||||
return 3;
|
||||
}
|
||||
} else if (strncmp(argv[n],"-f",2) == 0) {
|
||||
n++;
|
||||
if (check_arg(argv,"-frc",n,argc))
|
||||
return 4;
|
||||
frc_file_name = argv[n];
|
||||
} else if (strncmp(argv[n],"-s",2) == 0) {
|
||||
if (n+3 > argc) {
|
||||
printf("Missing argument(s) to \"-shift\" flag\n");
|
||||
return 1;
|
||||
}
|
||||
shift[0] = atof(argv[++n]);
|
||||
shift[1] = atof(argv[++n]);
|
||||
shift[2] = atof(argv[++n]);
|
||||
} else if (strncmp(argv[n],"-i",2) == 0 ) {
|
||||
iflag = 1;
|
||||
} else if (strncmp(argv[n],"-n",4) == 0 ) {
|
||||
centerflag = 0;
|
||||
} else if (strncmp(argv[n],"-o",2) == 0 ) {
|
||||
hintflag = 0;
|
||||
} else if (strncmp(argv[n],"-p",2) == 0) {
|
||||
n++;
|
||||
if (check_arg(argv,"-print",n,argc))
|
||||
return 5;
|
||||
pflag = atoi(argv[n]);
|
||||
} else {
|
||||
printf("Unrecognized option: %s\n",argv[n]);
|
||||
return 6;
|
||||
}
|
||||
n++;
|
||||
}
|
||||
|
||||
/* set defaults, if nothing else was given */
|
||||
if (frc_dir_name == NULL)
|
||||
#if (_WIN32)
|
||||
frc_dir_name = "..\\frc_files";
|
||||
#else
|
||||
frc_dir_name = "../frc_files";
|
||||
#endif
|
||||
if (frc_file_name == NULL)
|
||||
frc_file_name = "cvff.frc";
|
||||
|
||||
found_sep=0;
|
||||
#ifdef _WIN32
|
||||
if (isalpha(frc_file_name[0]) && (frc_file_name[1] == ':'))
|
||||
found_sep=1; /* windows drive letter => full path. */
|
||||
#endif
|
||||
|
||||
n = strlen(frc_file_name);
|
||||
for (i=0; i < n; ++i) {
|
||||
#ifdef _WIN32
|
||||
if ((frc_file_name[i] == '/') || (frc_file_name[i] == '\\'))
|
||||
found_sep=1+i;
|
||||
#else
|
||||
if (frc_file_name[i] == '/')
|
||||
found_sep=1+i;
|
||||
#endif
|
||||
}
|
||||
|
||||
/* full pathname given */
|
||||
if (found_sep) {
|
||||
i = 0;
|
||||
/* need to append extension? */
|
||||
if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
|
||||
i=1;
|
||||
|
||||
FrcFileName = (char *)malloc(n+1+i*4);
|
||||
strcpy(FrcFileName,frc_file_name);
|
||||
if (i) strcat(FrcFileName,".frc");
|
||||
} else {
|
||||
i = 0;
|
||||
/* need to append extension? */
|
||||
if ((n < 5) || (strcmp(frc_file_name+n-4,".frc") !=0))
|
||||
i=1;
|
||||
|
||||
FrcFileName = (char *)malloc(n+2+i*4+strlen(frc_dir_name));
|
||||
strcpy(FrcFileName,frc_dir_name);
|
||||
#ifdef _WIN32
|
||||
strcat(FrcFileName,"\\");
|
||||
#else
|
||||
strcat(FrcFileName,"/");
|
||||
#endif
|
||||
strcat(FrcFileName,frc_file_name);
|
||||
if (i) strcat(FrcFileName,".frc");
|
||||
}
|
||||
|
||||
|
||||
if (pflag > 0) {
|
||||
puts("\nRunning msi2lmp " MSI2LMP_VERSION "\n");
|
||||
if (forcefield & FF_TYPE_CLASS1) puts(" Forcefield: Class I");
|
||||
if (forcefield & FF_TYPE_CLASS2) puts(" Forcefield: Class II");
|
||||
if (forcefield & FF_TYPE_OPLSAA) puts(" Forcefield: OPLS-AA");
|
||||
printf(" Forcefield file name: %s\n",FrcFileName);
|
||||
if (centerflag) puts(" Output is recentered around geometrical center");
|
||||
if (hintflag) puts(" Output contains style flag hints");
|
||||
else puts(" Style flag hints disabled");
|
||||
printf(" System translated by: %g %g %g\n",shift[0],shift[1],shift[2]);
|
||||
}
|
||||
|
||||
n = 0;
|
||||
if (forcefield & FF_TYPE_CLASS1) {
|
||||
if (strstr(FrcFileName,"cvff") != NULL) ++n;
|
||||
if (strstr(FrcFileName,"clayff") != NULL) ++n;
|
||||
} else if (forcefield & FF_TYPE_OPLSAA) {
|
||||
if (strstr(FrcFileName,"oplsaa") != NULL) ++n;
|
||||
} else if (forcefield & FF_TYPE_CLASS2) {
|
||||
if (strstr(FrcFileName,"pcff") != NULL) ++n;
|
||||
if (strstr(FrcFileName,"cff91") != NULL) ++n;
|
||||
if (strstr(FrcFileName,"compass") != NULL) ++n;
|
||||
}
|
||||
|
||||
if (n == 0) {
|
||||
if (iflag > 0) fputs(" WARNING",stderr);
|
||||
else fputs(" Error ",stderr);
|
||||
|
||||
fputs("- forcefield name and class appear to be inconsistent\n\n",stderr);
|
||||
if (iflag == 0) return 7;
|
||||
}
|
||||
|
||||
/* Read in .car file */
|
||||
ReadCarFile();
|
||||
|
||||
/*Read in .mdf file */
|
||||
|
||||
ReadMdfFile();
|
||||
|
||||
/* Define bonds, angles, etc...*/
|
||||
|
||||
if (pflag > 0)
|
||||
printf("\n Building internal coordinate lists \n");
|
||||
MakeLists();
|
||||
|
||||
/* Read .frc file into memory */
|
||||
|
||||
if (pflag > 0)
|
||||
printf("\n Reading forcefield file \n");
|
||||
ReadFrcFile();
|
||||
|
||||
/* Get forcefield parameters */
|
||||
|
||||
if (pflag > 0)
|
||||
printf("\n Get force field parameters for this system\n");
|
||||
GetParameters();
|
||||
|
||||
/* Do internal check of internal coordinate lists */
|
||||
if (pflag > 0)
|
||||
printf("\n Check parameters for internal consistency\n");
|
||||
CheckLists();
|
||||
|
||||
/* Write out the final data */
|
||||
WriteDataFile(rootname);
|
||||
|
||||
/* free up memory to detect possible memory corruption */
|
||||
free(rootname);
|
||||
free(FrcFileName);
|
||||
ClearFrcData();
|
||||
|
||||
for (n=0; n < no_molecules; n++) {
|
||||
free(molecule[n].residue);
|
||||
}
|
||||
|
||||
free(no_atoms);
|
||||
free(molecule);
|
||||
free(atoms);
|
||||
free(atomtypes);
|
||||
if (bonds) free(bonds);
|
||||
if (bondtypes) free(bondtypes);
|
||||
if (angles) free(angles);
|
||||
if (angletypes) free(angletypes);
|
||||
if (dihedrals) free(dihedrals);
|
||||
if (dihedraltypes) free(dihedraltypes);
|
||||
if (oops) free(oops);
|
||||
if (ooptypes) free(ooptypes);
|
||||
if (angleangles) free(angleangles);
|
||||
if (angleangletypes) free(angleangletypes);
|
||||
|
||||
if (pflag > 0)
|
||||
printf("\nNormal program termination\n");
|
||||
return 0;
|
||||
}
|
||||
|
|
@ -0,0 +1,226 @@
|
|||
/********************************
|
||||
*
|
||||
* Header file for msi2lmp conversion program.
|
||||
*
|
||||
* This is the header file for the third version of a program
|
||||
* that generates a LAMMPS data file based on the information
|
||||
* in an MSI car file (atom coordinates) and mdf file (molecular
|
||||
* topology). A key part of the program looks up forcefield parameters
|
||||
* from an MSI frc file.
|
||||
*
|
||||
* The first version was written by Steve Lustig at Dupont, but
|
||||
* required using Discover to derive internal coordinates and
|
||||
* forcefield parameters
|
||||
*
|
||||
* The second version was written by Michael Peachey while an
|
||||
* intern in the Cray Chemistry Applications Group managed
|
||||
* by John Carpenter. This version derived internal coordinates
|
||||
* from the mdf file and looked up parameters in the frc file
|
||||
* thus eliminating the need for Discover.
|
||||
*
|
||||
* The third version was written by John Carpenter to optimize
|
||||
* the performance of the program for large molecular systems
|
||||
* (the original code for derving atom numbers was quadratic in time)
|
||||
* and to make the program fully dynamic. The second version used
|
||||
* fixed dimension arrays for the internal coordinates.
|
||||
*
|
||||
* The thrid version was revised in Fall 2011 by
|
||||
* Stephanie Teich-McGoldrick to add support non-orthogonal cells.
|
||||
*
|
||||
* The next revision was started in Summer/Fall 2013 by
|
||||
* Axel Kohlmeyer to improve portability to Windows compilers,
|
||||
* clean up command line parsing and improve compatibility with
|
||||
* the then current LAMMPS versions. This revision removes
|
||||
* compatibility with the obsolete LAMMPS version written in Fortran 90.
|
||||
*/
|
||||
|
||||
# include <stdio.h>
|
||||
|
||||
#define MSI2LMP_VERSION "v3.9.7 / 24 Oct 2015"
|
||||
|
||||
#define PI_180 0.01745329251994329576
|
||||
|
||||
#define MAX_LINE_LENGTH 256
|
||||
#define MAX_CONNECTIONS 8
|
||||
#define MAX_STRING 64
|
||||
#define MAX_NAME 16
|
||||
|
||||
#define MAX_ATOM_TYPES 100
|
||||
#define MAX_BOND_TYPES 200
|
||||
#define MAX_ANGLE_TYPES 300
|
||||
#define MAX_DIHEDRAL_TYPES 400
|
||||
#define MAX_OOP_TYPES 400
|
||||
#define MAX_ANGLEANGLE_TYPES 400
|
||||
#define MAX_TYPES 12000
|
||||
|
||||
#define FF_TYPE_COMMON 1<<0
|
||||
#define FF_TYPE_CLASS1 1<<1
|
||||
#define FF_TYPE_CLASS2 1<<2
|
||||
#define FF_TYPE_OPLSAA 1<<3
|
||||
|
||||
struct ResidueList {
|
||||
int start;
|
||||
int end;
|
||||
char name[MAX_NAME];
|
||||
};
|
||||
|
||||
struct MoleculeList {
|
||||
int start;
|
||||
int end;
|
||||
int no_residues;
|
||||
struct ResidueList *residue;
|
||||
};
|
||||
|
||||
/* Internal coodinate Lists */
|
||||
|
||||
struct BondList {
|
||||
int type;
|
||||
int members[2];
|
||||
};
|
||||
|
||||
struct AngleList {
|
||||
int type;
|
||||
int members[3];
|
||||
};
|
||||
|
||||
struct DihedralList {
|
||||
int type;
|
||||
int members[4];
|
||||
};
|
||||
|
||||
struct OOPList {
|
||||
int type;
|
||||
int members[4];
|
||||
};
|
||||
|
||||
struct AngleAngleList {
|
||||
int type;
|
||||
int members[4];
|
||||
};
|
||||
|
||||
/* Internal coodinate Types Lists */
|
||||
|
||||
|
||||
struct AtomTypeList
|
||||
{
|
||||
char potential[5];
|
||||
double mass;
|
||||
double params[2];
|
||||
int no_connect;
|
||||
};
|
||||
|
||||
struct BondTypeList {
|
||||
int types[2];
|
||||
double params[4];
|
||||
};
|
||||
|
||||
struct AngleTypeList {
|
||||
int types[3];
|
||||
double params[4];
|
||||
double bondangle_cross_term[4];
|
||||
double bondbond_cross_term[3];
|
||||
};
|
||||
|
||||
struct DihedralTypeList {
|
||||
int types[4];
|
||||
double params[6];
|
||||
double endbonddihedral_cross_term[8];
|
||||
double midbonddihedral_cross_term[4];
|
||||
double angledihedral_cross_term[8];
|
||||
double angleangledihedral_cross_term[3];
|
||||
double bond13_cross_term[3];
|
||||
};
|
||||
|
||||
struct OOPTypeList {
|
||||
int types[4];
|
||||
double params[3];
|
||||
double angleangle_params[6];
|
||||
};
|
||||
|
||||
struct AngleAngleTypeList {
|
||||
int types[4];
|
||||
double params[6];
|
||||
};
|
||||
|
||||
/* ---------------------------------------------- */
|
||||
|
||||
struct Atom {
|
||||
int molecule; /* molecule id */
|
||||
int no; /* atom id */
|
||||
char name[MAX_NAME]; /* atom name */
|
||||
double x[3]; /* position vector */
|
||||
int image[3]; /* image flag */
|
||||
char potential[6]; /* atom potential type */
|
||||
char element[4]; /* atom element */
|
||||
double q; /* charge */
|
||||
char residue_string[MAX_NAME]; /* residue string */
|
||||
int no_connect; /* number of connections to atom */
|
||||
char connections[MAX_CONNECTIONS][MAX_STRING]; /* long form, connection name*/
|
||||
double bond_order[MAX_CONNECTIONS];
|
||||
int conn_no[MAX_CONNECTIONS]; /* Atom number to which atom is connected */
|
||||
int type;
|
||||
};
|
||||
|
||||
extern char *rootname;
|
||||
extern char *FrcFileName;
|
||||
extern double pbc[6]; /* A, B, C, alpha, beta, gamma */
|
||||
extern double box[3][3]; /* hi/lo for x/y/z and xy, xz, yz for triclinic */
|
||||
extern double shift[3]; /* shift vector for all coordinates and box positions */
|
||||
extern int periodic; /* 0= nonperiodic 1= 3-D periodic */
|
||||
extern int TriclinicFlag; /* 0= Orthogonal 1= Triclinic */
|
||||
extern int forcefield; /* BitMask: the value FF_TYPE_COMMON is set for common components of the options below,
|
||||
* FF_TYPE_CLASS1 = ClassI, FF_TYPE_CLASS2 = ClassII, FF_TYPE_OPLSAA = OPLS-AA*/
|
||||
extern int ljtypeflag; /* how LJ paramters are stored: 0 = A-B, 1 = r-eps */
|
||||
extern int centerflag; /* 1= center box 0= keep box */
|
||||
extern int hintflag; /* 1= print style hint comments 0= no hints */
|
||||
extern int pflag; /* print level: 0, 1, 2, 3 */
|
||||
extern int iflag; /* 0 stop at errors 1 = ignore errors */
|
||||
extern int *no_atoms;
|
||||
extern int no_molecules;
|
||||
extern int replicate[3];
|
||||
extern int total_no_atoms;
|
||||
extern int total_no_bonds;
|
||||
extern int total_no_angles;
|
||||
extern int total_no_dihedrals;
|
||||
extern int total_no_angle_angles;
|
||||
extern int total_no_oops;
|
||||
extern int no_atom_types;
|
||||
extern int no_bond_types;
|
||||
extern int no_angle_types;
|
||||
extern int no_dihedral_types;
|
||||
extern int no_oop_types;
|
||||
extern int no_angleangle_types;
|
||||
extern FILE *CarF;
|
||||
extern FILE *FrcF;
|
||||
extern FILE *PrmF;
|
||||
extern FILE *MdfF;
|
||||
extern FILE *RptF;
|
||||
extern struct Atom *atoms;
|
||||
extern struct MoleculeList *molecule;
|
||||
extern struct BondList *bonds;
|
||||
extern struct AngleList *angles;
|
||||
extern struct DihedralList *dihedrals;
|
||||
extern struct OOPList *oops;
|
||||
extern struct AngleAngleList *angleangles;
|
||||
extern struct AtomTypeList *atomtypes;
|
||||
extern struct BondTypeList *bondtypes;
|
||||
extern struct AngleTypeList *angletypes;
|
||||
extern struct DihedralTypeList *dihedraltypes;
|
||||
extern struct OOPTypeList *ooptypes;
|
||||
extern struct AngleAngleTypeList *angleangletypes;
|
||||
|
||||
extern void FrcMenu();
|
||||
extern void ReadCarFile();
|
||||
extern void ReadMdfFile();
|
||||
extern void ReadFrcFile();
|
||||
extern void ClearFrcData();
|
||||
extern void MakeLists();
|
||||
extern void GetParameters();
|
||||
extern void CheckLists();
|
||||
extern void WriteDataFile(char *);
|
||||
|
||||
extern void set_box(double box[3][3], double *h, double *h_inv);
|
||||
extern void lamda2x(double *lamda, double *x, double *h, double *boxlo);
|
||||
extern void x2lamda(double *x, double *lamda, double *h_inv, double *boxlo);
|
||||
|
||||
extern void condexit(int);
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,19 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:34:43 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 2.500000000 5.000000000 -5.000000000 BENZ 1 h H 0.102
|
||||
C2 3.594720000 5.000000000 -5.000000000 BENZ 1 cp C -0.102
|
||||
C3 4.290270000 6.204730000 -5.000000000 BENZ 1 cp C -0.102
|
||||
C4 5.681370000 6.204730000 -5.000000000 BENZ 1 cp C -0.102
|
||||
C5 6.376920000 5.000000000 -5.000000000 BENZ 1 cp C -0.102
|
||||
C6 5.681370000 3.795270000 -5.000000000 BENZ 1 cp C -0.102
|
||||
C7 4.290270000 3.795270000 -5.000000000 BENZ 1 cp C -0.102
|
||||
H8 7.471640000 5.000000000 -5.000000000 BENZ 1 h H 0.102
|
||||
H9 3.742910000 7.152785000 -5.000000000 BENZ 1 h H 0.102
|
||||
H10 6.228730000 7.152785000 -5.000000000 BENZ 1 h H 0.102
|
||||
H11 6.228730000 2.847215000 -5.000000000 BENZ 1 h H 0.102
|
||||
H12 3.742910000 2.847215000 -5.000000000 BENZ 1 h H 0.102
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule benzene
|
||||
|
||||
XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
|
||||
XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
|
||||
XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
|
||||
XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
|
||||
XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
|
||||
XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5
|
||||
XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3
|
||||
XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4
|
||||
XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6
|
||||
XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:34:43 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
C2 3.594720000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
C3 4.290270000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
C4 5.681370000 6.204730000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
C5 6.376920000 5.000000000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
C6 5.681370000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
C7 4.290270000 3.795270000 -5.000000000 XXXX 1 c3a C -0.102
|
||||
H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h1 H 0.102
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule benzene
|
||||
|
||||
XXXX_1:H1 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:C2 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
XXXX_1:C3 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
|
||||
XXXX_1:C4 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
|
||||
XXXX_1:C5 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
|
||||
XXXX_1:C6 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
|
||||
XXXX_1:C7 C c3a ? 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
|
||||
XXXX_1:H8 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C5
|
||||
XXXX_1:H9 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C3
|
||||
XXXX_1:H10 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C4
|
||||
XXXX_1:H11 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C6
|
||||
XXXX_1:H12 H h1 ? 0 0 0.1020 0 0 8 1.0000 0.0000 C7
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,19 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:34:43 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 2.500000000 5.000000000 -5.000000000 XXXX 1 h H 0.102
|
||||
C2 3.594720000 5.000000000 -5.000000000 XXXX 1 cp C -0.102
|
||||
C3 4.290270000 6.204730000 -5.000000000 XXXX 1 cp C -0.102
|
||||
C4 5.681370000 6.204730000 -5.000000000 XXXX 1 cp C -0.102
|
||||
C5 6.376920000 5.000000000 -5.000000000 XXXX 1 cp C -0.102
|
||||
C6 5.681370000 3.795270000 -5.000000000 XXXX 1 cp C -0.102
|
||||
C7 4.290270000 3.795270000 -5.000000000 XXXX 1 cp C -0.102
|
||||
H8 7.471640000 5.000000000 -5.000000000 XXXX 1 h H 0.102
|
||||
H9 3.742910000 7.152785000 -5.000000000 XXXX 1 h H 0.102
|
||||
H10 6.228730000 7.152785000 -5.000000000 XXXX 1 h H 0.102
|
||||
H11 6.228730000 2.847215000 -5.000000000 XXXX 1 h H 0.102
|
||||
H12 3.742910000 2.847215000 -5.000000000 XXXX 1 h H 0.102
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,40 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:34:43 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule benzene
|
||||
|
||||
XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
|
||||
XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
|
||||
XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
|
||||
XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
|
||||
XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
|
||||
XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5
|
||||
XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3
|
||||
XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4
|
||||
XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6
|
||||
XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,611 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Thu Mar 06 14:59:32 2014
|
||||
PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1)
|
||||
C1 7.315741288 8.253422122 1.125020992 XXXX 1 cp C 0.000
|
||||
C2 6.757289366 8.963888991 2.228078696 XXXX 1 cp C 0.000
|
||||
C3 5.205142462 10.056483794 0.660575642 XXXX 1 cp C 0.000
|
||||
C4 5.653718355 9.829908548 1.995856021 XXXX 1 cp C 0.000
|
||||
C5 4.830847159 10.203425238 3.098913726 XXXX 1 cp C 0.000
|
||||
C6 7.084020926 8.582047190 3.563359075 XXXX 1 cp C 0.000
|
||||
C7 6.468444196 9.243633927 4.666416779 XXXX 1 cp C 0.000
|
||||
C8 6.825785569 8.890273182 6.001697158 XXXX 1 cp C 0.000
|
||||
C9 6.157344892 9.498400457 7.104754862 XXXX 1 cp C 0.000
|
||||
C10 7.421149643 8.082165673 8.672257916 XXXX 1 cp C 0.000
|
||||
C11 7.203300164 8.420145504 11.110595999 XXXX 1 cp C 0.000
|
||||
C12 3.853186551 10.430748491 0.428352968 XXXX 1 cp C 0.000
|
||||
C13 2.949938599 10.458584802 1.531410672 XXXX 1 cp C 0.000
|
||||
C14 3.452459449 10.464013360 2.866691051 XXXX 1 cp C 0.000
|
||||
C15 2.550023628 10.416670875 3.969748755 XXXX 1 cp C 0.000
|
||||
C16 5.296704650 10.014921997 4.434194105 XXXX 1 cp C 0.000
|
||||
C17 4.445632740 10.318744852 5.537251809 XXXX 1 cp C 0.000
|
||||
C18 4.925547286 10.169618385 6.872532188 XXXX 1 cp C 0.000
|
||||
C19 4.052165559 10.401644422 7.975589892 XXXX 1 cp C 0.000
|
||||
C20 6.542822654 9.175966637 8.440035241 XXXX 1 cp C 0.000
|
||||
C21 5.826144802 9.726425153 9.543092946 XXXX 1 cp C 0.000
|
||||
C22 6.237090778 9.437150062 10.878373325 XXXX 1 cp C 0.000
|
||||
C23 5.477136406 9.926129688 11.981431029 XXXX 1 cp C 0.000
|
||||
C24 6.958110070 8.738846899 13.548934082 XXXX 1 cp C 0.000
|
||||
C25 7.260387938 8.337368675 14.884214461 XXXX 1 cp C 0.000
|
||||
C26 6.687276502 9.036063891 15.987272166 XXXX 1 cp C 0.000
|
||||
C27 -0.640119683 8.498605985 0.834742648 XXXX 1 cp C 0.000
|
||||
C28 1.577501988 10.168280482 1.299187998 XXXX 1 cp C 0.000
|
||||
C29 0.762891824 9.777074650 2.402245702 XXXX 1 cp C 0.000
|
||||
C30 1.206468378 10.013287508 3.737526081 XXXX 1 cp C 0.000
|
||||
C31 0.427196446 9.555721143 4.840583785 XXXX 1 cp C 0.000
|
||||
C32 3.050354070 10.463852676 5.305029134 XXXX 1 cp C 0.000
|
||||
C33 2.154976803 10.341659087 6.408086839 XXXX 1 cp C 0.000
|
||||
C34 2.649653682 10.430267551 7.743367218 XXXX 1 cp C 0.000
|
||||
C35 1.767532537 10.234068649 8.846424922 XXXX 1 cp C 0.000
|
||||
C36 4.542815316 10.292926945 9.310870271 XXXX 1 cp C 0.000
|
||||
C37 3.653169092 10.451550141 10.413927975 XXXX 1 cp C 0.000
|
||||
C38 4.151157911 10.383994167 11.749208354 XXXX 1 cp C 0.000
|
||||
C39 3.251405088 10.468116573 12.852266059 XXXX 1 cp C 0.000
|
||||
C40 5.910706135 9.672015611 13.316711408 XXXX 1 cp C 0.000
|
||||
C41 5.112735449 10.096131759 14.419769112 XXXX 1 cp C 0.000
|
||||
C42 5.565927874 9.878937609 15.755049491 XXXX 1 cp C 0.000
|
||||
C43 4.735464219 10.235254657 16.858107195 XXXX 1 cp C 0.000
|
||||
C44 7.021881092 8.661101970 17.322552545 XXXX 1 cp C 0.000
|
||||
C45 6.392674101 9.309739222 18.425610249 XXXX 1 cp C 0.000
|
||||
C46 6.757289366 8.963888991 19.760890628 XXXX 1 cp C 0.000
|
||||
C47 6.076342027 9.557978583 20.863948332 XXXX 1 cp C 0.000
|
||||
C48 7.369336256 8.168342179 22.431451386 XXXX 1 cp C 0.000
|
||||
C49 7.144502677 8.501716778 24.869789469 XXXX 1 cp C 0.000
|
||||
C50 -1.298487596 7.259892725 0.602519974 XXXX 1 cp C 0.000
|
||||
C51 -1.521415781 6.384144618 1.705577678 XXXX 1 cp C 0.000
|
||||
C52 -0.321713217 8.887416988 2.170023027 XXXX 1 cp C 0.000
|
||||
C53 -0.864686753 8.165051802 3.273080732 XXXX 1 cp C 0.000
|
||||
C54 -0.579702153 8.578984709 4.608361111 XXXX 1 cp C 0.000
|
||||
C55 -1.060749944 7.813984876 5.711418815 XXXX 1 cp C 0.000
|
||||
C56 0.849602653 9.827988788 6.175864164 XXXX 1 cp C 0.000
|
||||
C57 0.111062869 9.307229044 7.278921868 XXXX 1 cp C 0.000
|
||||
C58 0.509374944 9.613666909 8.614202247 XXXX 1 cp C 0.000
|
||||
C59 -0.183320712 9.033318350 9.717259952 XXXX 1 cp C 0.000
|
||||
C60 2.253131828 10.363490451 10.181705301 XXXX 1 cp C 0.000
|
||||
C61 1.390372617 10.094644275 11.284763005 XXXX 1 cp C 0.000
|
||||
C62 1.863533128 10.263983591 12.620043384 XXXX 1 cp C 0.000
|
||||
C63 1.026107644 9.924351024 13.723101088 XXXX 1 cp C 0.000
|
||||
C64 3.753286021 10.442189707 14.187546438 XXXX 1 cp C 0.000
|
||||
C65 2.849654452 10.451229051 15.290604142 XXXX 1 cp C 0.000
|
||||
C66 3.351953611 10.467110751 16.625884521 XXXX 1 cp C 0.000
|
||||
C67 2.450697997 10.401004464 17.728942225 XXXX 1 cp C 0.000
|
||||
C68 5.205142462 10.056483794 18.193387574 XXXX 1 cp C 0.000
|
||||
C69 4.347934088 10.342535409 19.296445279 XXXX 1 cp C 0.000
|
||||
C70 4.830847159 10.203425238 20.631725658 XXXX 1 cp C 0.000
|
||||
C71 3.952827440 10.417231446 21.734783362 XXXX 1 cp C 0.000
|
||||
C72 6.468444196 9.243633927 22.199228711 XXXX 1 cp C 0.000
|
||||
C73 5.740469847 9.779063726 23.302286415 XXXX 1 cp C 0.000
|
||||
C74 6.157344892 9.498400457 24.637566794 XXXX 1 cp C 0.000
|
||||
C75 5.387382381 9.971464358 25.740624499 XXXX 1 cp C 0.000
|
||||
C76 7.421149643 8.082165673 26.205069848 XXXX 1 cp C 0.000
|
||||
C77 6.892735463 8.815248326 27.308127552 XXXX 1 cp C 0.000
|
||||
C78 7.203300164 8.420145504 28.643407931 XXXX 1 cp C 0.000
|
||||
C79 6.615777283 9.106766641 29.746465635 XXXX 1 cp C 0.000
|
||||
C80 -1.441698304 4.487682507 0.138074625 XXXX 1 cp C 0.000
|
||||
C81 -1.535447819 4.981410876 1.473355003 XXXX 1 cp C 0.000
|
||||
C82 -1.330083323 4.101378407 2.576412708 XXXX 1 cp C 0.000
|
||||
C83 -1.417808139 6.875898754 3.040858057 XXXX 1 cp C 0.000
|
||||
C84 -1.567168263 5.984650598 4.143915761 XXXX 1 cp C 0.000
|
||||
C85 -1.504796242 6.483315220 5.479196140 XXXX 1 cp C 0.000
|
||||
C86 -1.579554475 5.582736001 6.582253845 XXXX 1 cp C 0.000
|
||||
C87 -0.811159799 8.250174552 7.046699194 XXXX 1 cp C 0.000
|
||||
C88 -1.226952159 7.447835200 8.149756898 XXXX 1 cp C 0.000
|
||||
C89 -1.014484066 7.903262454 9.485037277 XXXX 1 cp C 0.000
|
||||
C90 -1.362142989 7.069137166 10.588094981 XXXX 1 cp C 0.000
|
||||
C91 0.188140218 9.371805352 11.052540331 XXXX 1 cp C 0.000
|
||||
C92 -0.453916653 8.735884998 12.155598035 XXXX 1 cp C 0.000
|
||||
C93 -0.111878022 9.104078220 13.490878414 XXXX 1 cp C 0.000
|
||||
C94 -0.698851958 8.416987745 14.593936118 XXXX 1 cp C 0.000
|
||||
C95 1.483554284 10.132435732 15.058381467 XXXX 1 cp C 0.000
|
||||
C96 0.677258967 9.724367620 16.161439172 XXXX 1 cp C 0.000
|
||||
C97 1.115825408 9.969757412 17.496719551 XXXX 1 cp C 0.000
|
||||
C98 0.346241223 9.496078297 18.599777255 XXXX 1 cp C 0.000
|
||||
C99 2.949938599 10.458584802 19.064222604 XXXX 1 cp C 0.000
|
||||
C100 2.057297196 10.317790455 20.167280308 XXXX 1 cp C 0.000
|
||||
C101 2.550023628 10.416670875 21.502560687 XXXX 1 cp C 0.000
|
||||
C102 1.672175066 10.202163009 22.605618392 XXXX 1 cp C 0.000
|
||||
C103 4.445632740 10.318744852 23.070063741 XXXX 1 cp C 0.000
|
||||
C104 3.552879098 10.458825742 24.173121445 XXXX 1 cp C 0.000
|
||||
C105 4.052165559 10.401644422 25.508401824 XXXX 1 cp C 0.000
|
||||
C106 3.150857400 10.467030392 26.611459528 XXXX 1 cp C 0.000
|
||||
C107 5.826144802 9.726425153 27.075904878 XXXX 1 cp C 0.000
|
||||
C108 5.019523608 10.133848731 28.178962582 XXXX 1 cp C 0.000
|
||||
C109 5.477136406 9.926129688 29.514242961 XXXX 1 cp C 0.000
|
||||
C110 4.639439750 10.265092864 30.617300665 XXXX 1 cp C 0.000
|
||||
C111 6.958110070 8.738846899 31.081746014 XXXX 1 cp C 0.000
|
||||
C112 6.315545167 9.374253909 32.184803719 XXXX 1 cp C 0.000
|
||||
C113 6.687276502 9.036063891 33.520084098 XXXX 1 cp C 0.000
|
||||
C114 5.994117244 9.615858652 34.623141802 XXXX 1 cp C 0.000
|
||||
C115 7.315741288 8.253422122 36.190644855 XXXX 1 cp C 0.000
|
||||
C116 7.084020926 8.582047190 38.628982939 XXXX 1 cp C 0.000
|
||||
C117 -0.386062545 2.454639756 1.008909654 XXXX 1 cp C 0.000
|
||||
C118 -0.696627246 2.849742579 2.344190033 XXXX 1 cp C 0.000
|
||||
C119 -0.109104364 2.163121441 3.447247738 XXXX 1 cp C 0.000
|
||||
C120 -1.464549539 4.585605121 3.911693087 XXXX 1 cp C 0.000
|
||||
C121 -1.186743111 3.725689247 5.014750791 XXXX 1 cp C 0.000
|
||||
C122 -1.360995287 4.197062616 6.350031170 XXXX 1 cp C 0.000
|
||||
C123 -1.012669830 3.363215449 7.453088874 XXXX 1 cp C 0.000
|
||||
C124 -1.558849796 6.084859482 7.917534224 XXXX 1 cp C 0.000
|
||||
C125 -1.558488680 5.181182774 9.020591928 XXXX 1 cp C 0.000
|
||||
C126 -1.579594657 5.683289547 10.355872307 XXXX 1 cp C 0.000
|
||||
C127 -1.504116692 4.782770364 11.458930011 XXXX 1 cp C 0.000
|
||||
C128 -1.188267597 7.540649649 11.923375360 XXXX 1 cp C 0.000
|
||||
C129 -1.465386679 6.680512022 13.026433065 XXXX 1 cp C 0.000
|
||||
C130 -1.331307508 7.164846049 14.361713444 XXXX 1 cp C 0.000
|
||||
C131 -1.535968603 6.284649731 15.464771148 XXXX 1 cp C 0.000
|
||||
C132 -0.388603129 8.812338649 15.929216497 XXXX 1 cp C 0.000
|
||||
C133 -0.916431250 8.078833914 17.032274201 XXXX 1 cp C 0.000
|
||||
C134 -0.640119683 8.498605985 18.367554580 XXXX 1 cp C 0.000
|
||||
C135 -1.105148501 7.723764117 19.470612285 XXXX 1 cp C 0.000
|
||||
C136 0.762891824 9.777074650 19.935057634 XXXX 1 cp C 0.000
|
||||
C137 0.035345631 9.241063214 21.038115338 XXXX 1 cp C 0.000
|
||||
C138 0.427196446 9.555721143 22.373395717 XXXX 1 cp C 0.000
|
||||
C139 -0.253275871 8.961087518 23.476453421 XXXX 1 cp C 0.000
|
||||
C140 2.154976803 10.341659087 23.940898771 XXXX 1 cp C 0.000
|
||||
C141 1.297997320 10.054922470 25.043956475 XXXX 1 cp C 0.000
|
||||
C142 1.767532537 10.234068649 26.379236854 XXXX 1 cp C 0.000
|
||||
C143 0.937353920 9.877087996 27.482294558 XXXX 1 cp C 0.000
|
||||
C144 3.653169092 10.451550141 27.946739907 XXXX 1 cp C 0.000
|
||||
C145 2.749545036 10.441788605 29.049797612 XXXX 1 cp C 0.000
|
||||
C146 3.251405088 10.468116573 30.385077991 XXXX 1 cp C 0.000
|
||||
C147 2.351719783 10.383275098 31.488135695 XXXX 1 cp C 0.000
|
||||
C148 5.112735449 10.096131759 31.952581044 XXXX 1 cp C 0.000
|
||||
C149 4.249761647 10.364288319 33.055638748 XXXX 1 cp C 0.000
|
||||
C150 4.735464219 10.235254657 34.390919127 XXXX 1 cp C 0.000
|
||||
C151 3.853186551 10.430748491 35.493976832 XXXX 1 cp C 0.000
|
||||
C152 6.392674101 9.309739222 35.958422181 XXXX 1 cp C 0.000
|
||||
C153 5.653718355 9.829908548 37.061479885 XXXX 1 cp C 0.000
|
||||
C154 6.076342027 9.557978583 38.396760264 XXXX 1 cp C 0.000
|
||||
C155 5.296704650 10.014921997 39.499817968 XXXX 1 cp C 0.000
|
||||
C156 7.369336256 8.168342179 39.964263318 XXXX 1 cp C 0.000
|
||||
C157 6.825785569 8.890273182 41.067321022 XXXX 1 cp C 0.000
|
||||
C158 7.144502677 8.501716778 42.402601401 XXXX 1 cp C 0.000
|
||||
C159 6.542822654 9.175966637 43.505659105 XXXX 1 cp C 0.000
|
||||
C160 3.355815518 0.802857691 0.312241631 XXXX 1 cp C 0.000
|
||||
C161 0.680528117 1.543462929 0.776686980 XXXX 1 cp C 0.000
|
||||
C162 1.487149310 1.136039351 1.879744684 XXXX 1 cp C 0.000
|
||||
C163 1.029536513 1.343758395 3.215025063 XXXX 1 cp C 0.000
|
||||
C164 1.867233168 1.004795218 4.318082767 XXXX 1 cp C 0.000
|
||||
C165 -0.451437152 2.531041183 4.782528116 XXXX 1 cp C 0.000
|
||||
C166 0.191127751 1.895634174 5.885585821 XXXX 1 cp C 0.000
|
||||
C167 -0.180603584 2.233824191 7.220866200 XXXX 1 cp C 0.000
|
||||
C168 0.512555674 1.654029430 8.323923904 XXXX 1 cp C 0.000
|
||||
C169 -1.225501839 3.818472749 8.788369253 XXXX 1 cp C 0.000
|
||||
C170 -0.809068370 3.016465961 9.891426958 XXXX 1 cp C 0.000
|
||||
C171 -1.059007045 3.452456021 11.226707336 XXXX 1 cp C 0.000
|
||||
C172 -0.577348008 2.687840893 12.329765041 XXXX 1 cp C 0.000
|
||||
C173 -1.566887233 5.281384978 12.794210390 XXXX 1 cp C 0.000
|
||||
C174 -1.416814858 4.390256477 13.897268094 XXXX 1 cp C 0.000
|
||||
C175 -1.520815484 4.881927651 15.232548473 XXXX 1 cp C 0.000
|
||||
C176 -1.297187460 4.006357991 16.335606178 XXXX 1 cp C 0.000
|
||||
C177 -1.442613713 6.778452868 16.800051527 XXXX 1 cp C 0.000
|
||||
C178 -1.573400210 5.884290347 17.903109231 XXXX 1 cp C 0.000
|
||||
C179 -1.521415781 6.384144618 19.238389610 XXXX 1 cp C 0.000
|
||||
C180 -1.577422411 5.482205053 20.341447314 XXXX 1 cp C 0.000
|
||||
C181 -0.864686753 8.165051802 20.805892664 XXXX 1 cp C 0.000
|
||||
C182 -1.263697460 7.354236054 21.908950368 XXXX 1 cp C 0.000
|
||||
C183 -1.060749944 7.813984876 23.244230747 XXXX 1 cp C 0.000
|
||||
C184 -1.390980694 6.972807502 24.347288451 XXXX 1 cp C 0.000
|
||||
C185 0.111062869 9.307229044 24.811733800 XXXX 1 cp C 0.000
|
||||
C186 -0.517625520 8.658089127 25.914791505 XXXX 1 cp C 0.000
|
||||
C187 -0.183320712 9.033318350 27.250071884 XXXX 1 cp C 0.000
|
||||
C188 -0.755873557 8.334165318 28.353129588 XXXX 1 cp C 0.000
|
||||
C189 1.390372617 10.094644275 28.817574937 XXXX 1 cp C 0.000
|
||||
C190 0.592741145 9.669890513 29.920632641 XXXX 1 cp C 0.000
|
||||
C191 1.026107644 9.924351024 31.255913020 XXXX 1 cp C 0.000
|
||||
C192 0.266544315 9.434764187 32.358970725 XXXX 1 cp C 0.000
|
||||
C193 2.849654452 10.451229051 32.823416074 XXXX 1 cp C 0.000
|
||||
C194 1.960135286 10.291894887 33.926473778 XXXX 1 cp C 0.000
|
||||
C195 2.450697997 10.401004464 35.261754157 XXXX 1 cp C 0.000
|
||||
C196 1.577501988 10.168280482 36.364811861 XXXX 1 cp C 0.000
|
||||
C197 4.347934088 10.342535409 36.829257211 XXXX 1 cp C 0.000
|
||||
C198 3.452459449 10.464013360 37.932314915 XXXX 1 cp C 0.000
|
||||
C199 3.952827440 10.417231446 39.267595294 XXXX 1 cp C 0.000
|
||||
C200 3.050354070 10.463852676 40.370652998 XXXX 1 cp C 0.000
|
||||
C201 5.740469847 9.779063726 40.835098347 XXXX 1 cp C 0.000
|
||||
C202 4.925547286 10.169618385 41.938156052 XXXX 1 cp C 0.000
|
||||
C203 5.387382381 9.971464358 43.273436431 XXXX 1 cp C 0.000
|
||||
C204 4.542815316 10.292926945 44.376494135 XXXX 1 cp C 0.000
|
||||
C205 6.892735463 8.815248326 44.840939484 XXXX 1 cp C 0.000
|
||||
C206 6.237090778 9.437150062 45.943997188 XXXX 1 cp C 0.000
|
||||
C207 6.615777283 9.106766641 47.279277567 XXXX 1 cp C 0.000
|
||||
C208 5.910706135 9.672015611 48.382335272 XXXX 1 cp C 0.000
|
||||
C209 7.260387938 8.337368675 49.949838325 XXXX 1 cp C 0.000
|
||||
C210 7.021881092 8.661101970 52.388176408 XXXX 1 cp C 0.000
|
||||
C211 4.739140381 1.035819433 0.080018956 XXXX 1 cp C 0.000
|
||||
C212 5.569318998 1.392800086 1.183076660 XXXX 1 cp C 0.000
|
||||
C213 2.853503826 0.818337941 1.647522009 XXXX 1 cp C 0.000
|
||||
C214 3.757127882 0.828099478 2.750579714 XXXX 1 cp C 0.000
|
||||
C215 3.255267830 0.801771509 4.085860093 XXXX 1 cp C 0.000
|
||||
C216 4.154953135 0.886612984 5.188917797 XXXX 1 cp C 0.000
|
||||
C217 1.393937470 1.173756323 5.653363146 XXXX 1 cp C 0.000
|
||||
C218 2.256911271 0.905599763 6.756420851 XXXX 1 cp C 0.000
|
||||
C219 1.771208700 1.034633426 8.091701229 XXXX 1 cp C 0.000
|
||||
C220 2.653486367 0.839139591 9.194758934 XXXX 1 cp C 0.000
|
||||
C221 0.113998817 1.960148860 9.659204283 XXXX 1 cp C 0.000
|
||||
C222 0.852954563 1.439979535 10.762261987 XXXX 1 cp C 0.000
|
||||
C223 0.430330891 1.711909499 12.097542366 XXXX 1 cp C 0.000
|
||||
C224 1.209968268 1.254966086 13.200600071 XXXX 1 cp C 0.000
|
||||
C225 -0.862663338 3.101545903 13.665045420 XXXX 1 cp C 0.000
|
||||
C226 -0.319112651 2.379614901 14.768103124 XXXX 1 cp C 0.000
|
||||
C227 -0.637829759 2.768171305 16.103383503 XXXX 1 cp C 0.000
|
||||
C228 -0.036149736 2.093921445 17.206441207 XXXX 1 cp C 0.000
|
||||
C229 -1.441698304 4.487682507 17.670886556 XXXX 1 cp C 0.000
|
||||
C230 -1.146062526 3.633732152 18.773944261 XXXX 1 cp C 0.000
|
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C231 -1.330083323 4.101378407 20.109224640 XXXX 1 cp C 0.000
|
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C232 -0.964486105 3.274958178 21.212282344 XXXX 1 cp C 0.000
|
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C233 -1.567168263 5.984650598 21.676727693 XXXX 1 cp C 0.000
|
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C234 -1.548007363 5.081176978 22.779785398 XXXX 1 cp C 0.000
|
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C235 -1.579554475 5.582736001 24.115065776 XXXX 1 cp C 0.000
|
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C236 -1.485358670 4.683981934 25.218123481 XXXX 1 cp C 0.000
|
||||
C237 -1.226952159 7.447835200 25.682568830 XXXX 1 cp C 0.000
|
||||
C238 -1.486117180 6.582118610 26.785626534 XXXX 1 cp C 0.000
|
||||
C239 -1.362142989 7.069137166 28.120906913 XXXX 1 cp C 0.000
|
||||
C240 -1.548448408 6.184873623 29.223964618 XXXX 1 cp C 0.000
|
||||
C241 -0.453916653 8.735884998 29.688409967 XXXX 1 cp C 0.000
|
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C242 -0.966370893 7.991558205 30.791467671 XXXX 1 cp C 0.000
|
||||
C243 -0.698851958 8.416987745 32.126748050 XXXX 1 cp C 0.000
|
||||
C244 -1.147660519 7.632639227 33.229805754 XXXX 1 cp C 0.000
|
||||
C245 0.677258967 9.724367620 33.694251104 XXXX 1 cp C 0.000
|
||||
C246 -0.038978723 9.173336501 34.797308808 XXXX 1 cp C 0.000
|
||||
C247 0.346241223 9.496078297 36.132589187 XXXX 1 cp C 0.000
|
||||
C248 -0.321713217 8.887416988 37.235646891 XXXX 1 cp C 0.000
|
||||
C249 2.057297196 10.317790455 37.700092240 XXXX 1 cp C 0.000
|
||||
C250 1.206468378 10.013287508 38.803149945 XXXX 1 cp C 0.000
|
||||
C251 1.672175066 10.202163009 40.138430324 XXXX 1 cp C 0.000
|
||||
C252 0.849602653 9.827988788 41.241488028 XXXX 1 cp C 0.000
|
||||
C253 3.552879098 10.458825742 41.705933377 XXXX 1 cp C 0.000
|
||||
C254 2.649653682 10.430267551 42.808991081 XXXX 1 cp C 0.000
|
||||
C255 3.150857400 10.467030392 44.144271460 XXXX 1 cp C 0.000
|
||||
C256 2.253131828 10.363490451 45.247329165 XXXX 1 cp C 0.000
|
||||
C257 5.019523608 10.133848731 45.711774514 XXXX 1 cp C 0.000
|
||||
C258 4.151157911 10.383994167 46.814832218 XXXX 1 cp C 0.000
|
||||
C259 4.639439750 10.265092864 48.150112597 XXXX 1 cp C 0.000
|
||||
C260 3.753286021 10.442189707 49.253170301 XXXX 1 cp C 0.000
|
||||
C261 6.315545167 9.374253909 49.717615651 XXXX 1 cp C 0.000
|
||||
C262 5.565927874 9.878937609 50.820673355 XXXX 1 cp C 0.000
|
||||
C263 5.994117244 9.615858652 52.155953734 XXXX 1 cp C 0.000
|
||||
C264 6.689993630 2.236569732 0.950853986 XXXX 1 cp C 0.000
|
||||
C265 7.262546475 2.935722764 2.053911690 XXXX 1 cp C 0.000
|
||||
C266 5.116300301 1.175243807 2.518357039 XXXX 1 cp C 0.000
|
||||
C267 5.913931773 1.599997569 3.621414743 XXXX 1 cp C 0.000
|
||||
C268 5.480565274 1.345537058 4.956695122 XXXX 1 cp C 0.000
|
||||
C269 6.240128603 1.835123895 6.059752827 XXXX 1 cp C 0.000
|
||||
C270 3.657018466 0.818659032 6.524198176 XXXX 1 cp C 0.000
|
||||
C271 4.546537632 0.977993195 7.627255880 XXXX 1 cp C 0.000
|
||||
C272 4.055974921 0.868883618 8.962536259 XXXX 1 cp C 0.000
|
||||
C273 4.929170930 1.101607601 10.065593964 XXXX 1 cp C 0.000
|
||||
C274 2.158738830 0.927352673 10.530039313 XXXX 1 cp C 0.000
|
||||
C275 3.054213469 0.805874722 11.633097017 XXXX 1 cp C 0.000
|
||||
C276 2.553845478 0.852656636 12.968377396 XXXX 1 cp C 0.000
|
||||
C277 3.456318848 0.806035406 14.071435100 XXXX 1 cp C 0.000
|
||||
C278 0.766203071 1.490824356 14.535880449 XXXX 1 cp C 0.000
|
||||
C279 1.581125632 1.100269697 15.638938154 XXXX 1 cp C 0.000
|
||||
C280 1.119290537 1.298423724 16.974218533 XXXX 1 cp C 0.000
|
||||
C281 1.963857602 0.976961137 18.077276237 XXXX 1 cp C 0.000
|
||||
C282 -0.386062545 2.454639756 18.541721586 XXXX 1 cp C 0.000
|
||||
C283 0.269582140 1.832738021 19.644779291 XXXX 1 cp C 0.000
|
||||
C284 -0.109104364 2.163121441 20.980059669 XXXX 1 cp C 0.000
|
||||
C285 0.595966783 1.597872471 22.083117374 XXXX 1 cp C 0.000
|
||||
C286 -1.186743111 3.725689247 22.547562723 XXXX 1 cp C 0.000
|
||||
C287 -0.753715020 2.932519407 23.650620427 XXXX 1 cp C 0.000
|
||||
C288 -1.012669830 3.363215449 24.985900806 XXXX 1 cp C 0.000
|
||||
C289 -0.515208174 2.608786113 26.088958511 XXXX 1 cp C 0.000
|
||||
C290 -1.558488680 5.181182774 26.553403860 XXXX 1 cp C 0.000
|
||||
C291 -1.389909970 4.293369201 27.656461564 XXXX 1 cp C 0.000
|
||||
C292 -1.504116692 4.782770364 28.991741943 XXXX 1 cp C 0.000
|
||||
C293 -1.262321934 3.912042497 30.094799647 XXXX 1 cp C 0.000
|
||||
C294 -1.465386679 6.680512022 30.559244997 XXXX 1 cp C 0.000
|
||||
C295 -1.577542939 5.783822167 31.662302701 XXXX 1 cp C 0.000
|
||||
C296 -1.535968603 6.284649731 32.997583080 XXXX 1 cp C 0.000
|
||||
C297 -1.573199388 5.381740217 34.100640784 XXXX 1 cp C 0.000
|
||||
C298 -0.916431250 8.078833914 34.565086133 XXXX 1 cp C 0.000
|
||||
C299 -1.298487596 7.259892725 35.668143838 XXXX 1 cp C 0.000
|
||||
C300 -1.105148501 7.723764117 37.003424217 XXXX 1 cp C 0.000
|
||||
C301 -1.417808139 6.875898754 38.106481921 XXXX 1 cp C 0.000
|
||||
C302 0.035345631 9.241063214 38.570927270 XXXX 1 cp C 0.000
|
||||
C303 -0.579702153 8.578984709 39.673984974 XXXX 1 cp C 0.000
|
||||
C304 -0.253275871 8.961087518 41.009265353 XXXX 1 cp C 0.000
|
||||
C305 -0.811159799 8.250174552 42.112323058 XXXX 1 cp C 0.000
|
||||
C306 1.297997320 10.054922470 42.576768407 XXXX 1 cp C 0.000
|
||||
C307 0.509374944 9.613666909 43.679826111 XXXX 1 cp C 0.000
|
||||
C308 0.937353920 9.877087996 45.015106490 XXXX 1 cp C 0.000
|
||||
C309 0.188140218 9.371805352 46.118164194 XXXX 1 cp C 0.000
|
||||
C310 2.749545036 10.441788605 46.582609544 XXXX 1 cp C 0.000
|
||||
C311 1.863533128 10.263983591 47.685667248 XXXX 1 cp C 0.000
|
||||
C312 2.351719783 10.383275098 49.020947627 XXXX 1 cp C 0.000
|
||||
C313 1.483554284 10.132435732 50.124005331 XXXX 1 cp C 0.000
|
||||
C314 4.249761647 10.364288319 50.588450680 XXXX 1 cp C 0.000
|
||||
C315 3.351953611 10.467110751 51.691508385 XXXX 1 cp C 0.000
|
||||
C316 7.992790098 4.687769472 0.486408636 XXXX 1 cp C 0.000
|
||||
C317 7.868815907 4.200750916 1.821689015 XXXX 1 cp C 0.000
|
||||
C318 8.055121326 5.085014459 2.924746720 XXXX 1 cp C 0.000
|
||||
C319 6.960589571 2.534003084 3.389192069 XXXX 1 cp C 0.000
|
||||
C320 7.473043811 3.278329877 4.492249773 XXXX 1 cp C 0.000
|
||||
C321 7.205524876 2.852900337 5.827530152 XXXX 1 cp C 0.000
|
||||
C322 7.654333437 3.637248855 6.930587856 XXXX 1 cp C 0.000
|
||||
C323 5.829413951 1.545520462 7.395033206 XXXX 1 cp C 0.000
|
||||
C324 6.545651641 2.096551581 8.498090910 XXXX 1 cp C 0.000
|
||||
C325 6.160431695 1.773809785 9.833371289 XXXX 1 cp C 0.000
|
||||
C326 6.828386135 2.382471094 10.936428993 XXXX 1 cp C 0.000
|
||||
C327 4.449375722 0.952097627 11.400874342 XXXX 1 cp C 0.000
|
||||
C328 5.300204540 1.256600574 12.503932047 XXXX 1 cp C 0.000
|
||||
C329 4.834497852 1.067725073 13.839212426 XXXX 1 cp C 0.000
|
||||
C330 5.657070265 1.441899295 14.942270130 XXXX 1 cp C 0.000
|
||||
C331 2.953793820 0.811062340 15.406715479 XXXX 1 cp C 0.000
|
||||
C332 3.857019236 0.839620532 16.509773184 XXXX 1 cp C 0.000
|
||||
C333 3.355815518 0.802857691 17.845053562 XXXX 1 cp C 0.000
|
||||
C334 4.253541090 0.906397631 18.948111267 XXXX 1 cp C 0.000
|
||||
C335 1.487149310 1.136039351 19.412556616 XXXX 1 cp C 0.000
|
||||
C336 2.355515007 0.885893915 20.515614320 XXXX 1 cp C 0.000
|
||||
C337 1.867233168 1.004795218 21.850894699 XXXX 1 cp C 0.000
|
||||
C338 2.753386897 0.827698375 22.953952404 XXXX 1 cp C 0.000
|
||||
C339 0.191127751 1.895634174 23.418397753 XXXX 1 cp C 0.000
|
||||
C340 0.940745044 1.390950474 24.521455457 XXXX 1 cp C 0.000
|
||||
C341 0.512555674 1.654029430 25.856735836 XXXX 1 cp C 0.000
|
||||
C342 1.301530456 1.213404289 26.959793540 XXXX 1 cp C 0.000
|
||||
C343 -0.809068370 3.016465961 27.424238889 XXXX 1 cp C 0.000
|
||||
C344 -0.250616448 2.305999091 28.527296594 XXXX 1 cp C 0.000
|
||||
C345 -0.577348008 2.687840893 29.862576973 XXXX 1 cp C 0.000
|
||||
C346 0.038228722 2.026254155 30.965634677 XXXX 1 cp C 0.000
|
||||
C347 -1.416814858 4.390256477 31.430080026 XXXX 1 cp C 0.000
|
||||
C348 -1.103477693 3.542641267 32.533137731 XXXX 1 cp C 0.000
|
||||
C349 -1.297187460 4.006357991 33.868418109 XXXX 1 cp C 0.000
|
||||
C350 -0.914476725 3.187722409 34.971475814 XXXX 1 cp C 0.000
|
||||
C351 -1.573400210 5.884290347 35.435921163 XXXX 1 cp C 0.000
|
||||
C352 -1.535447819 4.981410876 36.538978867 XXXX 1 cp C 0.000
|
||||
C353 -1.577422411 5.482205053 37.874259246 XXXX 1 cp C 0.000
|
||||
C354 -1.464549539 4.585605121 38.977316951 XXXX 1 cp C 0.000
|
||||
C355 -1.263697460 7.354236054 39.441762300 XXXX 1 cp C 0.000
|
||||
C356 -1.504796242 6.483315220 40.544820004 XXXX 1 cp C 0.000
|
||||
C357 -1.390980694 6.972807502 41.880100383 XXXX 1 cp C 0.000
|
||||
C358 -1.558849796 6.084859482 42.983158087 XXXX 1 cp C 0.000
|
||||
C359 -0.517625520 8.658089127 43.447603437 XXXX 1 cp C 0.000
|
||||
C360 -1.014484066 7.903262454 44.550661141 XXXX 1 cp C 0.000
|
||||
C361 -0.755873557 8.334165318 45.885941520 XXXX 1 cp C 0.000
|
||||
C362 -1.188267597 7.540649649 46.988999224 XXXX 1 cp C 0.000
|
||||
C363 0.592741145 9.669890513 47.453444573 XXXX 1 cp C 0.000
|
||||
C364 -0.111878022 9.104078220 48.556502278 XXXX 1 cp C 0.000
|
||||
C365 0.266544315 9.434764187 49.891782657 XXXX 1 cp C 0.000
|
||||
C366 -0.388603129 8.812338649 50.994840361 XXXX 1 cp C 0.000
|
||||
C367 1.960135286 10.291894887 51.459285710 XXXX 1 cp C 0.000
|
||||
C368 1.115825408 9.969757412 52.562343414 XXXX 1 cp C 0.000
|
||||
C369 8.065161598 6.088705308 0.254185962 XXXX 1 cp C 0.000
|
||||
C370 7.896582888 6.976518881 1.357243666 XXXX 1 cp C 0.000
|
||||
C371 8.010789610 6.487117718 2.692524045 XXXX 1 cp C 0.000
|
||||
C372 7.768994852 7.357845585 3.795581749 XXXX 1 cp C 0.000
|
||||
C373 7.972059597 4.589376060 4.260027099 XXXX 1 cp C 0.000
|
||||
C374 8.084215857 5.486065915 5.363084803 XXXX 1 cp C 0.000
|
||||
C375 8.042641521 4.985238351 6.698365182 XXXX 1 cp C 0.000
|
||||
C376 8.079872306 5.888147866 7.801422886 XXXX 1 cp C 0.000
|
||||
C377 7.423104168 3.191054168 8.265868235 XXXX 1 cp C 0.000
|
||||
C378 7.805160514 4.009995357 9.368925940 XXXX 1 cp C 0.000
|
||||
C379 7.611821419 3.546123965 10.704206319 XXXX 1 cp C 0.000
|
||||
C380 7.924481057 4.393989328 11.807264023 XXXX 1 cp C 0.000
|
||||
C381 6.471327287 2.028824868 12.271709372 XXXX 1 cp C 0.000
|
||||
C382 7.086375071 2.690903373 13.374767076 XXXX 1 cp C 0.000
|
||||
C383 6.759948789 2.308800565 14.710047455 XXXX 1 cp C 0.000
|
||||
C384 7.317832717 3.019713530 15.813105160 XXXX 1 cp C 0.000
|
||||
C385 5.208675598 1.214965613 16.277550509 XXXX 1 cp C 0.000
|
||||
C386 5.997297974 1.656221173 17.380608213 XXXX 1 cp C 0.000
|
||||
C387 5.569318998 1.392800086 18.715888592 XXXX 1 cp C 0.000
|
||||
C388 6.318532700 1.898082730 19.818946296 XXXX 1 cp C 0.000
|
||||
C389 3.757127882 0.828099478 20.283391646 XXXX 1 cp C 0.000
|
||||
C390 4.643139790 1.005904491 21.386449350 XXXX 1 cp C 0.000
|
||||
C391 4.154953135 0.886612984 22.721729729 XXXX 1 cp C 0.000
|
||||
C392 5.023118634 1.137452350 23.824787433 XXXX 1 cp C 0.000
|
||||
C393 2.256911271 0.905599763 24.289232782 XXXX 1 cp C 0.000
|
||||
C394 3.154719307 0.802777331 25.392290487 XXXX 1 cp C 0.000
|
||||
C395 2.653486367 0.839139591 26.727570866 XXXX 1 cp C 0.000
|
||||
C396 3.556734319 0.811303280 27.830628570 XXXX 1 cp C 0.000
|
||||
C397 0.852954563 1.439979535 28.295073919 XXXX 1 cp C 0.000
|
||||
C398 1.675825759 1.066462844 29.398131624 XXXX 1 cp C 0.000
|
||||
C399 1.209968268 1.254966086 30.733412002 XXXX 1 cp C 0.000
|
||||
C400 2.061040178 0.951143231 31.836469707 XXXX 1 cp C 0.000
|
||||
C401 -0.319112651 2.379614901 32.300915056 XXXX 1 cp C 0.000
|
||||
C402 0.349328026 1.771487625 33.403972760 XXXX 1 cp C 0.000
|
||||
C403 -0.036149736 2.093921445 34.739253139 XXXX 1 cp C 0.000
|
||||
C404 0.680528117 1.543462929 35.842310844 XXXX 1 cp C 0.000
|
||||
C405 -1.146062526 3.633732152 36.306756193 XXXX 1 cp C 0.000
|
||||
C406 -0.696627246 2.849742579 37.409813897 XXXX 1 cp C 0.000
|
||||
C407 -0.964486105 3.274958178 38.745094276 XXXX 1 cp C 0.000
|
||||
C408 -0.451437152 2.531041183 39.848151980 XXXX 1 cp C 0.000
|
||||
C409 -1.548007363 5.081176978 40.312597329 XXXX 1 cp C 0.000
|
||||
C410 -1.360995287 4.197062616 41.415655034 XXXX 1 cp C 0.000
|
||||
C411 -1.485358670 4.683981934 42.750935413 XXXX 1 cp C 0.000
|
||||
C412 -1.225501839 3.818472749 43.853993117 XXXX 1 cp C 0.000
|
||||
C413 -1.486117180 6.582118610 44.318438466 XXXX 1 cp C 0.000
|
||||
C414 -1.579594657 5.683289547 45.421496171 XXXX 1 cp C 0.000
|
||||
C415 -1.548448408 6.184873623 46.756776550 XXXX 1 cp C 0.000
|
||||
C416 -1.566887233 5.281384978 47.859834254 XXXX 1 cp C 0.000
|
||||
C417 -0.966370893 7.991558205 48.324279603 XXXX 1 cp C 0.000
|
||||
C418 -1.331307508 7.164846049 49.427337307 XXXX 1 cp C 0.000
|
||||
C419 -1.147660519 7.632639227 50.762617686 XXXX 1 cp C 0.000
|
||||
C420 -1.442613713 6.778452868 51.865675391 XXXX 1 cp C 0.000
|
||||
C421 -0.038978723 9.173336501 52.330120740 XXXX 1 cp C 0.000
|
||||
C422 7.923487776 6.879631605 5.130862128 XXXX 1 cp C 0.000
|
||||
C423 7.610150611 7.727246815 6.233919833 XXXX 1 cp C 0.000
|
||||
C424 7.803860378 7.263530091 7.569200212 XXXX 1 cp C 0.000
|
||||
C425 8.080073128 5.385597736 9.136703265 XXXX 1 cp C 0.000
|
||||
C426 8.042120737 6.288477206 10.239760969 XXXX 1 cp C 0.000
|
||||
C427 8.084095329 5.787683029 11.575041348 XXXX 1 cp C 0.000
|
||||
C428 7.971222457 6.684282961 12.678099053 XXXX 1 cp C 0.000
|
||||
C429 7.770370378 3.915652028 13.142544402 XXXX 1 cp C 0.000
|
||||
C430 8.011469160 4.786572863 14.245602106 XXXX 1 cp C 0.000
|
||||
C431 7.897653612 4.297080580 15.580882485 XXXX 1 cp C 0.000
|
||||
C432 8.065522714 5.185028600 16.683940189 XXXX 1 cp C 0.000
|
||||
C433 7.024298438 2.611798955 17.148385539 XXXX 1 cp C 0.000
|
||||
C434 7.521156984 3.366625629 18.251443243 XXXX 1 cp C 0.000
|
||||
C435 7.262546475 2.935722764 19.586723622 XXXX 1 cp C 0.000
|
||||
C436 7.694940515 3.729238433 20.689781326 XXXX 1 cp C 0.000
|
||||
C437 5.913931773 1.599997569 21.154226675 XXXX 1 cp C 0.000
|
||||
C438 6.618550940 2.165809862 22.257284380 XXXX 1 cp C 0.000
|
||||
C439 6.240128603 1.835123895 23.592564759 XXXX 1 cp C 0.000
|
||||
C440 6.895276047 2.457549433 24.695622463 XXXX 1 cp C 0.000
|
||||
C441 4.546537632 0.977993195 25.160067812 XXXX 1 cp C 0.000
|
||||
C442 5.390847510 1.300130670 26.263125517 XXXX 1 cp C 0.000
|
||||
C443 4.929170930 1.101607601 27.598405895 XXXX 1 cp C 0.000
|
||||
C444 5.743781094 1.492813433 28.701463600 XXXX 1 cp C 0.000
|
||||
C445 3.054213469 0.805874722 29.165908949 XXXX 1 cp C 0.000
|
||||
C446 3.956649290 0.853217207 30.268966653 XXXX 1 cp C 0.000
|
||||
C447 3.456318848 0.806035406 31.604247032 XXXX 1 cp C 0.000
|
||||
C448 4.351696115 0.928228995 32.707304737 XXXX 1 cp C 0.000
|
||||
C449 1.581125632 1.100269697 33.171750086 XXXX 1 cp C 0.000
|
||||
C450 2.454507359 0.868243660 34.274807790 XXXX 1 cp C 0.000
|
||||
C451 1.963857602 0.976961137 35.610088169 XXXX 1 cp C 0.000
|
||||
C452 2.853503826 0.818337941 36.713145873 XXXX 1 cp C 0.000
|
||||
C453 0.269582140 1.832738021 37.177591222 XXXX 1 cp C 0.000
|
||||
C454 1.029536513 1.343758395 38.280648927 XXXX 1 cp C 0.000
|
||||
C455 0.595966783 1.597872471 39.615929306 XXXX 1 cp C 0.000
|
||||
C456 1.393937470 1.173756323 40.718987010 XXXX 1 cp C 0.000
|
||||
C457 -0.753715020 2.932519407 41.183432359 XXXX 1 cp C 0.000
|
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C458 -0.180603584 2.233824191 42.286490064 XXXX 1 cp C 0.000
|
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C459 -0.515208174 2.608786113 43.621770442 XXXX 1 cp C 0.000
|
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C460 0.113998817 1.960148860 44.724828147 XXXX 1 cp C 0.000
|
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C461 -1.389909970 4.293369201 45.189273496 XXXX 1 cp C 0.000
|
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C462 -1.059007045 3.452456021 46.292331200 XXXX 1 cp C 0.000
|
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C463 -1.262321934 3.912042497 47.627611579 XXXX 1 cp C 0.000
|
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C464 -0.862663338 3.101545903 48.730669284 XXXX 1 cp C 0.000
|
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C465 -1.577542939 5.783822167 49.195114633 XXXX 1 cp C 0.000
|
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C466 -1.520815484 4.881927651 50.298172337 XXXX 1 cp C 0.000
|
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C467 -1.573199388 5.381740217 51.633452716 XXXX 1 cp C 0.000
|
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C468 7.652735444 7.636155930 10.007538295 XXXX 1 cp C 0.000
|
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C469 7.471159023 7.994929905 12.445876378 XXXX 1 cp C 0.000
|
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C470 8.054680281 6.188711104 14.013379432 XXXX 1 cp C 0.000
|
||||
C471 7.867668205 7.072825466 15.116437136 XXXX 1 cp C 0.000
|
||||
C472 7.992031588 6.585906148 16.451717515 XXXX 1 cp C 0.000
|
||||
C473 7.732174757 7.451415333 17.554775219 XXXX 1 cp C 0.000
|
||||
C474 7.992790098 4.687769472 18.019220568 XXXX 1 cp C 0.000
|
||||
C475 8.086267575 5.586598535 19.122278273 XXXX 1 cp C 0.000
|
||||
C476 8.055121326 5.085014459 20.457558652 XXXX 1 cp C 0.000
|
||||
C477 8.073560151 5.988503105 21.560616356 XXXX 1 cp C 0.000
|
||||
C478 7.473043811 3.278329877 22.025061705 XXXX 1 cp C 0.000
|
||||
C479 7.837980426 4.105042033 23.128119409 XXXX 1 cp C 0.000
|
||||
C480 7.654333437 3.637248855 24.463399788 XXXX 1 cp C 0.000
|
||||
C481 7.949286631 4.491435214 25.566457493 XXXX 1 cp C 0.000
|
||||
C482 6.545651641 2.096551581 26.030902842 XXXX 1 cp C 0.000
|
||||
C483 7.146792601 2.771282097 27.133960546 XXXX 1 cp C 0.000
|
||||
C484 6.828386135 2.382471094 28.469240925 XXXX 1 cp C 0.000
|
||||
C485 7.371359671 3.104836280 29.572298629 XXXX 1 cp C 0.000
|
||||
C486 5.300204540 1.256600574 30.036743979 XXXX 1 cp C 0.000
|
||||
C487 6.079476472 1.714166939 31.139801683 XXXX 1 cp C 0.000
|
||||
C488 5.657070265 1.441899295 32.475082062 XXXX 1 cp C 0.000
|
||||
C489 6.395610049 1.962659038 33.578139766 XXXX 1 cp C 0.000
|
||||
C490 3.857019236 0.839620532 34.042585115 XXXX 1 cp C 0.000
|
||||
C491 4.739140381 1.035819433 35.145642820 XXXX 1 cp C 0.000
|
||||
C492 4.253541090 0.906397631 36.480923199 XXXX 1 cp C 0.000
|
||||
C493 5.116300301 1.175243807 37.583980903 XXXX 1 cp C 0.000
|
||||
C494 2.355515007 0.885893915 38.048426252 XXXX 1 cp C 0.000
|
||||
C495 3.255267830 0.801771509 39.151483957 XXXX 1 cp C 0.000
|
||||
C496 2.753386897 0.827698375 40.486764335 XXXX 1 cp C 0.000
|
||||
C497 3.657018466 0.818659032 41.589822040 XXXX 1 cp C 0.000
|
||||
C498 0.940745044 1.390950474 42.054267389 XXXX 1 cp C 0.000
|
||||
C499 1.771208700 1.034633426 43.157325093 XXXX 1 cp C 0.000
|
||||
C500 1.301530456 1.213404289 44.492605472 XXXX 1 cp C 0.000
|
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C501 2.158738830 0.927352673 45.595663177 XXXX 1 cp C 0.000
|
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C502 -0.250616448 2.305999091 46.060108526 XXXX 1 cp C 0.000
|
||||
C503 0.430330891 1.711909499 47.163166230 XXXX 1 cp C 0.000
|
||||
C504 0.038228722 2.026254155 48.498446609 XXXX 1 cp C 0.000
|
||||
C505 0.766203071 1.490824356 49.601504313 XXXX 1 cp C 0.000
|
||||
C506 -1.103477693 3.542641267 50.065949662 XXXX 1 cp C 0.000
|
||||
C507 -0.637829759 2.768171305 51.169007367 XXXX 1 cp C 0.000
|
||||
C508 -0.914476725 3.187722409 52.504287746 XXXX 1 cp C 0.000
|
||||
C509 7.896582888 6.976518881 18.890055598 XXXX 1 cp C 0.000
|
||||
C510 7.565679963 7.817432061 19.993113302 XXXX 1 cp C 0.000
|
||||
C511 7.768994852 7.357845585 21.328393681 XXXX 1 cp C 0.000
|
||||
C512 8.084215857 5.486065915 22.895896735 XXXX 1 cp C 0.000
|
||||
C513 8.027488402 6.387960431 23.998954439 XXXX 1 cp C 0.000
|
||||
C514 8.079872306 5.888147866 25.334234818 XXXX 1 cp C 0.000
|
||||
C515 7.948371222 6.782205575 26.437292522 XXXX 1 cp C 0.000
|
||||
C516 7.805160514 4.009995357 26.901737872 XXXX 1 cp C 0.000
|
||||
C517 8.028088699 4.885743464 28.004795576 XXXX 1 cp C 0.000
|
||||
C518 7.924481057 4.393989328 29.340075955 XXXX 1 cp C 0.000
|
||||
C519 8.073841181 5.285237484 30.443133659 XXXX 1 cp C 0.000
|
||||
C520 7.086375071 2.690903373 30.907579008 XXXX 1 cp C 0.000
|
||||
C521 7.567422862 3.455903206 32.010636713 XXXX 1 cp C 0.000
|
||||
C522 7.317832717 3.019713530 33.345917092 XXXX 1 cp C 0.000
|
||||
C523 7.733625077 3.822052882 34.448974796 XXXX 1 cp C 0.000
|
||||
C524 5.997297974 1.656221173 34.913420145 XXXX 1 cp C 0.000
|
||||
C525 6.689993630 2.236569732 36.016477849 XXXX 1 cp C 0.000
|
||||
C526 6.318532700 1.898082730 37.351758228 XXXX 1 cp C 0.000
|
||||
C527 6.960589571 2.534003084 38.454815933 XXXX 1 cp C 0.000
|
||||
C528 4.643139790 1.005904491 38.919261282 XXXX 1 cp C 0.000
|
||||
C529 5.480565274 1.345537058 40.022318986 XXXX 1 cp C 0.000
|
||||
C530 5.023118634 1.137452350 41.357599365 XXXX 1 cp C 0.000
|
||||
C531 5.829413951 1.545520462 42.460657069 XXXX 1 cp C 0.000
|
||||
C532 3.154719307 0.802777331 42.925102419 XXXX 1 cp C 0.000
|
||||
C533 4.055974921 0.868883618 44.028160123 XXXX 1 cp C 0.000
|
||||
C534 3.556734319 0.811303280 45.363440502 XXXX 1 cp C 0.000
|
||||
C535 4.449375722 0.952097627 46.466498206 XXXX 1 cp C 0.000
|
||||
C536 1.675825759 1.066462844 46.930943555 XXXX 1 cp C 0.000
|
||||
C537 2.553845478 0.852656636 48.034001260 XXXX 1 cp C 0.000
|
||||
C538 2.061040178 0.951143231 49.369281639 XXXX 1 cp C 0.000
|
||||
C539 2.953793820 0.811062340 50.472339343 XXXX 1 cp C 0.000
|
||||
C540 0.349328026 1.771487625 50.936784692 XXXX 1 cp C 0.000
|
||||
C541 1.119290537 1.298423724 52.039842397 XXXX 1 cp C 0.000
|
||||
C542 7.610150611 7.727246815 23.766731765 XXXX 1 cp C 0.000
|
||||
C543 8.042120737 6.288477206 27.772572901 XXXX 1 cp C 0.000
|
||||
C544 7.836756241 7.168509675 28.875630606 XXXX 1 cp C 0.000
|
||||
C545 7.971222457 6.684282961 30.210910985 XXXX 1 cp C 0.000
|
||||
C546 7.693416029 7.544198835 31.313968689 XXXX 1 cp C 0.000
|
||||
C547 8.011469160 4.786572863 31.778414038 XXXX 1 cp C 0.000
|
||||
C548 8.086227393 5.687152081 32.881471742 XXXX 1 cp C 0.000
|
||||
C549 8.065522714 5.185028600 34.216752121 XXXX 1 cp C 0.000
|
||||
C550 8.065161598 6.088705308 35.319809826 XXXX 1 cp C 0.000
|
||||
C551 7.521156984 3.366625629 35.784255175 XXXX 1 cp C 0.000
|
||||
C552 7.868815907 4.200750916 36.887312879 XXXX 1 cp C 0.000
|
||||
C553 7.694940515 3.729238433 38.222593258 XXXX 1 cp C 0.000
|
||||
C554 7.972059597 4.589376060 39.325650962 XXXX 1 cp C 0.000
|
||||
C555 6.618550940 2.165809862 39.790096312 XXXX 1 cp C 0.000
|
||||
C556 7.205524876 2.852900337 40.893154016 XXXX 1 cp C 0.000
|
||||
C557 6.895276047 2.457549433 42.228434395 XXXX 1 cp C 0.000
|
||||
C558 7.423104168 3.191054168 43.331492099 XXXX 1 cp C 0.000
|
||||
C559 5.390847510 1.300130670 43.795937448 XXXX 1 cp C 0.000
|
||||
C560 6.160431695 1.773809785 44.898995153 XXXX 1 cp C 0.000
|
||||
C561 5.743781094 1.492813433 46.234275532 XXXX 1 cp C 0.000
|
||||
C562 6.471327287 2.028824868 47.337333236 XXXX 1 cp C 0.000
|
||||
C563 3.956649290 0.853217207 47.801778585 XXXX 1 cp C 0.000
|
||||
C564 4.834497852 1.067725073 48.904836290 XXXX 1 cp C 0.000
|
||||
C565 4.351696115 0.928228995 50.240116668 XXXX 1 cp C 0.000
|
||||
C566 5.208675598 1.214965613 51.343174373 XXXX 1 cp C 0.000
|
||||
C567 2.454507359 0.868243660 51.807619722 XXXX 1 cp C 0.000
|
||||
C568 7.867668205 7.072825466 32.649249068 XXXX 1 cp C 0.000
|
||||
C569 7.519342748 7.906672634 33.752306772 XXXX 1 cp C 0.000
|
||||
C570 7.732174757 7.451415333 35.087587151 XXXX 1 cp C 0.000
|
||||
C571 8.086267575 5.586598535 36.655090205 XXXX 1 cp C 0.000
|
||||
C572 8.010789610 6.487117718 37.758147909 XXXX 1 cp C 0.000
|
||||
C573 8.073560151 5.988503105 39.093428288 XXXX 1 cp C 0.000
|
||||
C574 7.923487776 6.879631605 40.196485992 XXXX 1 cp C 0.000
|
||||
C575 7.837980426 4.105042033 40.660931341 XXXX 1 cp C 0.000
|
||||
C576 8.042641521 4.985238351 41.763989046 XXXX 1 cp C 0.000
|
||||
C577 7.949286631 4.491435214 43.099269425 XXXX 1 cp C 0.000
|
||||
C578 8.080073128 5.385597736 44.202327129 XXXX 1 cp C 0.000
|
||||
C579 7.146792601 2.771282097 44.666772478 XXXX 1 cp C 0.000
|
||||
C580 7.611821419 3.546123965 45.769830182 XXXX 1 cp C 0.000
|
||||
C581 7.371359671 3.104836280 47.105110561 XXXX 1 cp C 0.000
|
||||
C582 7.770370378 3.915652028 48.208168266 XXXX 1 cp C 0.000
|
||||
C583 6.079476472 1.714166939 48.672613615 XXXX 1 cp C 0.000
|
||||
C584 6.759948789 2.308800565 49.775671319 XXXX 1 cp C 0.000
|
||||
C585 6.395610049 1.962659038 51.110951698 XXXX 1 cp C 0.000
|
||||
C586 7.024298438 2.611798955 52.214009402 XXXX 1 cp C 0.000
|
||||
C587 7.565679963 7.817432061 37.525925234 XXXX 1 cp C 0.000
|
||||
C588 8.027488402 6.387960431 41.531766371 XXXX 1 cp C 0.000
|
||||
C589 7.803860378 7.263530091 42.634824075 XXXX 1 cp C 0.000
|
||||
C590 7.948371222 6.782205575 43.970104454 XXXX 1 cp C 0.000
|
||||
C591 7.652735444 7.636155930 45.073162159 XXXX 1 cp C 0.000
|
||||
C592 8.028088699 4.885743464 45.537607508 XXXX 1 cp C 0.000
|
||||
C593 8.084095329 5.787683029 46.640665212 XXXX 1 cp C 0.000
|
||||
C594 8.073841181 5.285237484 47.975945591 XXXX 1 cp C 0.000
|
||||
C595 8.054680281 6.188711104 49.079003295 XXXX 1 cp C 0.000
|
||||
C596 7.567422862 3.455903206 49.543448645 XXXX 1 cp C 0.000
|
||||
C597 7.897653612 4.297080580 50.646506349 XXXX 1 cp C 0.000
|
||||
C598 7.733625077 3.822052882 51.981786728 XXXX 1 cp C 0.000
|
||||
C599 7.836756241 7.168509675 46.408442538 XXXX 1 cp C 0.000
|
||||
C600 7.471159023 7.994929905 47.511500242 XXXX 1 cp C 0.000
|
||||
C601 7.693416029 7.544198835 48.846780621 XXXX 1 cp C 0.000
|
||||
C602 8.086227393 5.687152081 50.414283674 XXXX 1 cp C 0.000
|
||||
C603 7.992031588 6.585906148 51.517341379 XXXX 1 cp C 0.000
|
||||
C604 7.519342748 7.906672634 51.285118704 XXXX 1 cp C 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,632 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule Chiralnanotube_9_5_
|
||||
|
||||
XXXX_1:C1 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5
|
||||
XXXX_1:C2 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5
|
||||
XXXX_1:C3 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5
|
||||
XXXX_1:C4 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5
|
||||
XXXX_1:C5 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5
|
||||
XXXX_1:C6 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5
|
||||
XXXX_1:C7 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5
|
||||
XXXX_1:C8 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5
|
||||
XXXX_1:C9 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5
|
||||
XXXX_1:C10 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5
|
||||
XXXX_1:C11 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5
|
||||
XXXX_1:C12 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5
|
||||
XXXX_1:C13 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5
|
||||
XXXX_1:C14 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5
|
||||
XXXX_1:C15 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5
|
||||
XXXX_1:C16 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5
|
||||
XXXX_1:C17 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C16/1.5 C18/1.5 C32/1.5
|
||||
XXXX_1:C18 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C17/1.5 C9/1.5 C19/1.5
|
||||
XXXX_1:C19 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C18/1.5 C34/1.5 C36/1.5
|
||||
XXXX_1:C20 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C9/1.5 C10/1.5 C21/1.5
|
||||
XXXX_1:C21 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C22/1.5 C36/1.5
|
||||
XXXX_1:C22 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C11/1.5 C21/1.5 C23/1.5
|
||||
XXXX_1:C23 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C38/1.5 C40/1.5
|
||||
XXXX_1:C24 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C40/1.5 C469/1.5
|
||||
XXXX_1:C25 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C26/1.5 C471/1.5
|
||||
XXXX_1:C26 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C42/1.5 C44/1.5
|
||||
XXXX_1:C27 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C52/1.5 C421%00-1#1/1.5
|
||||
XXXX_1:C28 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C13/1.5 C29/1.5 C368%00-1#1/1.5
|
||||
XXXX_1:C29 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C28/1.5 C30/1.5 C52/1.5
|
||||
XXXX_1:C30 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C29/1.5 C31/1.5
|
||||
XXXX_1:C31 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C30/1.5 C54/1.5 C56/1.5
|
||||
XXXX_1:C32 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C17/1.5 C33/1.5
|
||||
XXXX_1:C33 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C32/1.5 C34/1.5 C56/1.5
|
||||
XXXX_1:C34 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C19/1.5 C33/1.5 C35/1.5
|
||||
XXXX_1:C35 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C34/1.5 C58/1.5 C60/1.5
|
||||
XXXX_1:C36 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C21/1.5 C19/1.5 C37/1.5
|
||||
XXXX_1:C37 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C36/1.5 C38/1.5 C60/1.5
|
||||
XXXX_1:C38 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C23/1.5 C37/1.5 C39/1.5
|
||||
XXXX_1:C39 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C38/1.5 C62/1.5 C64/1.5
|
||||
XXXX_1:C40 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C23/1.5 C41/1.5
|
||||
XXXX_1:C41 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C40/1.5 C42/1.5 C64/1.5
|
||||
XXXX_1:C42 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C26/1.5 C43/1.5
|
||||
XXXX_1:C43 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C42/1.5 C66/1.5 C68/1.5
|
||||
XXXX_1:C44 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C26/1.5 C45/1.5 C473/1.5
|
||||
XXXX_1:C45 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C46/1.5 C68/1.5
|
||||
XXXX_1:C46 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C47/1.5 C510/1.5
|
||||
XXXX_1:C47 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C70/1.5 C72/1.5
|
||||
XXXX_1:C48 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C511/1.5 C542/1.5
|
||||
XXXX_1:C49 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C76/1.5 C542/1.5
|
||||
XXXX_1:C50 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C27/1.5 C51/1.5 C420%00-1#1/1.5
|
||||
XXXX_1:C51 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C81/1.5 C83/1.5
|
||||
XXXX_1:C52 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C29/1.5 C27/1.5 C53/1.5
|
||||
XXXX_1:C53 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C52/1.5 C54/1.5 C83/1.5
|
||||
XXXX_1:C54 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C31/1.5 C53/1.5 C55/1.5
|
||||
XXXX_1:C55 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C54/1.5 C85/1.5 C87/1.5
|
||||
XXXX_1:C56 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C33/1.5 C31/1.5 C57/1.5
|
||||
XXXX_1:C57 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C56/1.5 C58/1.5 C87/1.5
|
||||
XXXX_1:C58 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C57/1.5 C35/1.5 C59/1.5
|
||||
XXXX_1:C59 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C58/1.5 C89/1.5 C91/1.5
|
||||
XXXX_1:C60 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C37/1.5 C35/1.5 C61/1.5
|
||||
XXXX_1:C61 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C60/1.5 C62/1.5 C91/1.5
|
||||
XXXX_1:C62 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C39/1.5 C61/1.5 C63/1.5
|
||||
XXXX_1:C63 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C62/1.5 C93/1.5 C95/1.5
|
||||
XXXX_1:C64 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C39/1.5 C65/1.5
|
||||
XXXX_1:C65 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C64/1.5 C66/1.5 C95/1.5
|
||||
XXXX_1:C66 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C43/1.5 C65/1.5 C67/1.5
|
||||
XXXX_1:C67 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C66/1.5 C97/1.5 C99/1.5
|
||||
XXXX_1:C68 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C43/1.5 C69/1.5
|
||||
XXXX_1:C69 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C68/1.5 C70/1.5 C99/1.5
|
||||
XXXX_1:C70 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C47/1.5 C69/1.5 C71/1.5
|
||||
XXXX_1:C71 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C70/1.5 C101/1.5 C103/1.5
|
||||
XXXX_1:C72 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C47/1.5 C73/1.5
|
||||
XXXX_1:C73 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C74/1.5 C103/1.5
|
||||
XXXX_1:C74 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C49/1.5 C75/1.5
|
||||
XXXX_1:C75 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C105/1.5 C107/1.5
|
||||
XXXX_1:C76 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C49/1.5 C77/1.5 C515/1.5
|
||||
XXXX_1:C77 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C78/1.5 C107/1.5
|
||||
XXXX_1:C78 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C79/1.5 C544/1.5
|
||||
XXXX_1:C79 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C109/1.5 C111/1.5
|
||||
XXXX_1:C80 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C467%00-1#1/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C81 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80/1.5 C51/1.5 C82/1.5
|
||||
XXXX_1:C82 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C118/1.5 C120/1.5
|
||||
XXXX_1:C83 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C53/1.5 C51/1.5 C84/1.5
|
||||
XXXX_1:C84 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C83/1.5 C85/1.5 C120/1.5
|
||||
XXXX_1:C85 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C84/1.5 C86/1.5
|
||||
XXXX_1:C86 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C85/1.5 C122/1.5 C124/1.5
|
||||
XXXX_1:C87 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C57/1.5 C88/1.5
|
||||
XXXX_1:C88 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C87/1.5 C89/1.5 C124/1.5
|
||||
XXXX_1:C89 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C59/1.5 C88/1.5 C90/1.5
|
||||
XXXX_1:C90 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C89/1.5 C126/1.5 C128/1.5
|
||||
XXXX_1:C91 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C61/1.5 C59/1.5 C92/1.5
|
||||
XXXX_1:C92 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C91/1.5 C93/1.5 C128/1.5
|
||||
XXXX_1:C93 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C63/1.5 C92/1.5 C94/1.5
|
||||
XXXX_1:C94 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C93/1.5 C130/1.5 C132/1.5
|
||||
XXXX_1:C95 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C65/1.5 C63/1.5 C96/1.5
|
||||
XXXX_1:C96 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C95/1.5 C97/1.5 C132/1.5
|
||||
XXXX_1:C97 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C96/1.5 C67/1.5 C98/1.5
|
||||
XXXX_1:C98 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C97/1.5 C134/1.5 C136/1.5
|
||||
XXXX_1:C99 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C67/1.5 C69/1.5 C100/1.5
|
||||
XXXX_1:C100 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C99/1.5 C101/1.5 C136/1.5
|
||||
XXXX_1:C101 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C71/1.5 C100/1.5 C102/1.5
|
||||
XXXX_1:C102 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C101/1.5 C138/1.5 C140/1.5
|
||||
XXXX_1:C103 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C71/1.5 C104/1.5
|
||||
XXXX_1:C104 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C103/1.5 C105/1.5 C140/1.5
|
||||
XXXX_1:C105 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C75/1.5 C104/1.5 C106/1.5
|
||||
XXXX_1:C106 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C105/1.5 C142/1.5 C144/1.5
|
||||
XXXX_1:C107 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C75/1.5 C108/1.5
|
||||
XXXX_1:C108 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C107/1.5 C109/1.5 C144/1.5
|
||||
XXXX_1:C109 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C108/1.5 C110/1.5
|
||||
XXXX_1:C110 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C109/1.5 C146/1.5 C148/1.5
|
||||
XXXX_1:C111 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C112/1.5 C546/1.5
|
||||
XXXX_1:C112 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C111/1.5 C113/1.5 C148/1.5
|
||||
XXXX_1:C113 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C114/1.5 C569/1.5
|
||||
XXXX_1:C114 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C150/1.5 C152/1.5
|
||||
XXXX_1:C115 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C570/1.5 C587/1.5
|
||||
XXXX_1:C116 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C156/1.5 C587/1.5
|
||||
XXXX_1:C117 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C161/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C118 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C82/1.5 C117/1.5 C119/1.5
|
||||
XXXX_1:C119 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C163/1.5 C165/1.5
|
||||
XXXX_1:C120 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C84/1.5 C82/1.5 C121/1.5
|
||||
XXXX_1:C121 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C120/1.5 C122/1.5 C165/1.5
|
||||
XXXX_1:C122 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C86/1.5 C121/1.5 C123/1.5
|
||||
XXXX_1:C123 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C122/1.5 C167/1.5 C169/1.5
|
||||
XXXX_1:C124 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C88/1.5 C86/1.5 C125/1.5
|
||||
XXXX_1:C125 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C124/1.5 C126/1.5 C169/1.5
|
||||
XXXX_1:C126 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C90/1.5 C125/1.5 C127/1.5
|
||||
XXXX_1:C127 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C126/1.5 C171/1.5 C173/1.5
|
||||
XXXX_1:C128 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C92/1.5 C90/1.5 C129/1.5
|
||||
XXXX_1:C129 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C128/1.5 C130/1.5 C173/1.5
|
||||
XXXX_1:C130 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C129/1.5 C131/1.5
|
||||
XXXX_1:C131 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C130/1.5 C175/1.5 C177/1.5
|
||||
XXXX_1:C132 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C96/1.5 C133/1.5
|
||||
XXXX_1:C133 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C132/1.5 C134/1.5 C177/1.5
|
||||
XXXX_1:C134 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C98/1.5 C133/1.5 C135/1.5
|
||||
XXXX_1:C135 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C134/1.5 C179/1.5 C181/1.5
|
||||
XXXX_1:C136 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C100/1.5 C98/1.5 C137/1.5
|
||||
XXXX_1:C137 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C136/1.5 C138/1.5 C181/1.5
|
||||
XXXX_1:C138 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C102/1.5 C137/1.5 C139/1.5
|
||||
XXXX_1:C139 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C138/1.5 C183/1.5 C185/1.5
|
||||
XXXX_1:C140 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C104/1.5 C102/1.5 C141/1.5
|
||||
XXXX_1:C141 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C140/1.5 C142/1.5 C185/1.5
|
||||
XXXX_1:C142 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C106/1.5 C143/1.5
|
||||
XXXX_1:C143 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C142/1.5 C187/1.5 C189/1.5
|
||||
XXXX_1:C144 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C106/1.5 C108/1.5 C145/1.5
|
||||
XXXX_1:C145 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C144/1.5 C146/1.5 C189/1.5
|
||||
XXXX_1:C146 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C110/1.5 C145/1.5 C147/1.5
|
||||
XXXX_1:C147 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C146/1.5 C191/1.5 C193/1.5
|
||||
XXXX_1:C148 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C110/1.5 C149/1.5
|
||||
XXXX_1:C149 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C148/1.5 C150/1.5 C193/1.5
|
||||
XXXX_1:C150 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C114/1.5 C149/1.5 C151/1.5
|
||||
XXXX_1:C151 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C150/1.5 C195/1.5 C197/1.5
|
||||
XXXX_1:C152 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C115/1.5 C114/1.5 C153/1.5
|
||||
XXXX_1:C153 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C154/1.5 C197/1.5
|
||||
XXXX_1:C154 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C153/1.5 C155/1.5
|
||||
XXXX_1:C155 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C199/1.5 C201/1.5
|
||||
XXXX_1:C156 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C157/1.5 C574/1.5
|
||||
XXXX_1:C157 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C158/1.5 C201/1.5
|
||||
XXXX_1:C158 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C159/1.5 C589/1.5
|
||||
XXXX_1:C159 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C203/1.5 C205/1.5
|
||||
XXXX_1:C160 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C213/1.5 C567%00-1#1/1.5
|
||||
XXXX_1:C161 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C117/1.5 C162/1.5 C541%00-1#1/1.5
|
||||
XXXX_1:C162 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C161/1.5 C163/1.5 C213/1.5
|
||||
XXXX_1:C163 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C162/1.5 C119/1.5 C164/1.5
|
||||
XXXX_1:C164 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C163/1.5 C215/1.5 C217/1.5
|
||||
XXXX_1:C165 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C121/1.5 C119/1.5 C166/1.5
|
||||
XXXX_1:C166 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C165/1.5 C167/1.5 C217/1.5
|
||||
XXXX_1:C167 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C166/1.5 C168/1.5
|
||||
XXXX_1:C168 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C167/1.5 C219/1.5 C221/1.5
|
||||
XXXX_1:C169 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C125/1.5 C170/1.5
|
||||
XXXX_1:C170 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C169/1.5 C171/1.5 C221/1.5
|
||||
XXXX_1:C171 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C127/1.5 C170/1.5 C172/1.5
|
||||
XXXX_1:C172 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C171/1.5 C223/1.5 C225/1.5
|
||||
XXXX_1:C173 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C129/1.5 C127/1.5 C174/1.5
|
||||
XXXX_1:C174 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C173/1.5 C175/1.5 C225/1.5
|
||||
XXXX_1:C175 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C131/1.5 C174/1.5 C176/1.5
|
||||
XXXX_1:C176 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C175/1.5 C227/1.5 C229/1.5
|
||||
XXXX_1:C177 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C133/1.5 C131/1.5 C178/1.5
|
||||
XXXX_1:C178 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C177/1.5 C179/1.5 C229/1.5
|
||||
XXXX_1:C179 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C178/1.5 C135/1.5 C180/1.5
|
||||
XXXX_1:C180 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C179/1.5 C231/1.5 C233/1.5
|
||||
XXXX_1:C181 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C137/1.5 C135/1.5 C182/1.5
|
||||
XXXX_1:C182 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C181/1.5 C183/1.5 C233/1.5
|
||||
XXXX_1:C183 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C139/1.5 C182/1.5 C184/1.5
|
||||
XXXX_1:C184 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C183/1.5 C235/1.5 C237/1.5
|
||||
XXXX_1:C185 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C139/1.5 C186/1.5
|
||||
XXXX_1:C186 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C185/1.5 C187/1.5 C237/1.5
|
||||
XXXX_1:C187 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C143/1.5 C186/1.5 C188/1.5
|
||||
XXXX_1:C188 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C187/1.5 C239/1.5 C241/1.5
|
||||
XXXX_1:C189 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C145/1.5 C143/1.5 C190/1.5
|
||||
XXXX_1:C190 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C189/1.5 C191/1.5 C241/1.5
|
||||
XXXX_1:C191 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C147/1.5 C190/1.5 C192/1.5
|
||||
XXXX_1:C192 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C191/1.5 C243/1.5 C245/1.5
|
||||
XXXX_1:C193 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C149/1.5 C147/1.5 C194/1.5
|
||||
XXXX_1:C194 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C193/1.5 C195/1.5 C245/1.5
|
||||
XXXX_1:C195 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C151/1.5 C196/1.5
|
||||
XXXX_1:C196 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C195/1.5 C247/1.5 C249/1.5
|
||||
XXXX_1:C197 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C153/1.5 C151/1.5 C198/1.5
|
||||
XXXX_1:C198 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C197/1.5 C199/1.5 C249/1.5
|
||||
XXXX_1:C199 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C155/1.5 C198/1.5 C200/1.5
|
||||
XXXX_1:C200 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C199/1.5 C251/1.5 C253/1.5
|
||||
XXXX_1:C201 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C155/1.5 C202/1.5
|
||||
XXXX_1:C202 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C201/1.5 C203/1.5 C253/1.5
|
||||
XXXX_1:C203 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C202/1.5 C204/1.5
|
||||
XXXX_1:C204 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C203/1.5 C255/1.5 C257/1.5
|
||||
XXXX_1:C205 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C206/1.5 C591/1.5
|
||||
XXXX_1:C206 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C207/1.5 C257/1.5
|
||||
XXXX_1:C207 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C206/1.5 C208/1.5 C600/1.5
|
||||
XXXX_1:C208 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C207/1.5 C259/1.5 C261/1.5
|
||||
XXXX_1:C209 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C601/1.5 C604/1.5
|
||||
XXXX_1:C210 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1%001#1/1.5 C263/1.5 C604/1.5
|
||||
XXXX_1:C211 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C212/1.5 C566%00-1#1/1.5
|
||||
XXXX_1:C212 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C264/1.5 C266/1.5
|
||||
XXXX_1:C213 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C162/1.5 C214/1.5
|
||||
XXXX_1:C214 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C213/1.5 C215/1.5 C266/1.5
|
||||
XXXX_1:C215 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C164/1.5 C214/1.5 C216/1.5
|
||||
XXXX_1:C216 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C215/1.5 C268/1.5 C270/1.5
|
||||
XXXX_1:C217 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C166/1.5 C164/1.5 C218/1.5
|
||||
XXXX_1:C218 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C217/1.5 C219/1.5 C270/1.5
|
||||
XXXX_1:C219 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C168/1.5 C218/1.5 C220/1.5
|
||||
XXXX_1:C220 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C219/1.5 C272/1.5 C274/1.5
|
||||
XXXX_1:C221 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C170/1.5 C168/1.5 C222/1.5
|
||||
XXXX_1:C222 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C221/1.5 C223/1.5 C274/1.5
|
||||
XXXX_1:C223 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C222/1.5 C172/1.5 C224/1.5
|
||||
XXXX_1:C224 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C223/1.5 C276/1.5 C278/1.5
|
||||
XXXX_1:C225 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C174/1.5 C172/1.5 C226/1.5
|
||||
XXXX_1:C226 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C225/1.5 C227/1.5 C278/1.5
|
||||
XXXX_1:C227 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C226/1.5 C228/1.5
|
||||
XXXX_1:C228 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C227/1.5 C280/1.5 C282/1.5
|
||||
XXXX_1:C229 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C178/1.5 C230/1.5
|
||||
XXXX_1:C230 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C229/1.5 C231/1.5 C282/1.5
|
||||
XXXX_1:C231 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C180/1.5 C230/1.5 C232/1.5
|
||||
XXXX_1:C232 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C231/1.5 C284/1.5 C286/1.5
|
||||
XXXX_1:C233 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C182/1.5 C180/1.5 C234/1.5
|
||||
XXXX_1:C234 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C233/1.5 C235/1.5 C286/1.5
|
||||
XXXX_1:C235 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C184/1.5 C234/1.5 C236/1.5
|
||||
XXXX_1:C236 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C235/1.5 C288/1.5 C290/1.5
|
||||
XXXX_1:C237 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C186/1.5 C184/1.5 C238/1.5
|
||||
XXXX_1:C238 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C237/1.5 C239/1.5 C290/1.5
|
||||
XXXX_1:C239 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C238/1.5 C188/1.5 C240/1.5
|
||||
XXXX_1:C240 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C239/1.5 C292/1.5 C294/1.5
|
||||
XXXX_1:C241 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C188/1.5 C190/1.5 C242/1.5
|
||||
XXXX_1:C242 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C241/1.5 C243/1.5 C294/1.5
|
||||
XXXX_1:C243 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C192/1.5 C242/1.5 C244/1.5
|
||||
XXXX_1:C244 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C243/1.5 C296/1.5 C298/1.5
|
||||
XXXX_1:C245 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C192/1.5 C246/1.5
|
||||
XXXX_1:C246 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C245/1.5 C247/1.5 C298/1.5
|
||||
XXXX_1:C247 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C196/1.5 C246/1.5 C248/1.5
|
||||
XXXX_1:C248 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C247/1.5 C300/1.5 C302/1.5
|
||||
XXXX_1:C249 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C198/1.5 C196/1.5 C250/1.5
|
||||
XXXX_1:C250 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C249/1.5 C251/1.5 C302/1.5
|
||||
XXXX_1:C251 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C200/1.5 C250/1.5 C252/1.5
|
||||
XXXX_1:C252 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C251/1.5 C304/1.5 C306/1.5
|
||||
XXXX_1:C253 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C202/1.5 C200/1.5 C254/1.5
|
||||
XXXX_1:C254 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C253/1.5 C255/1.5 C306/1.5
|
||||
XXXX_1:C255 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C204/1.5 C256/1.5
|
||||
XXXX_1:C256 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C255/1.5 C308/1.5 C310/1.5
|
||||
XXXX_1:C257 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C204/1.5 C206/1.5 C258/1.5
|
||||
XXXX_1:C258 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C257/1.5 C259/1.5 C310/1.5
|
||||
XXXX_1:C259 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C208/1.5 C258/1.5 C260/1.5
|
||||
XXXX_1:C260 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C259/1.5 C312/1.5 C314/1.5
|
||||
XXXX_1:C261 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C208/1.5 C262/1.5
|
||||
XXXX_1:C262 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C263/1.5 C314/1.5
|
||||
XXXX_1:C263 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C210/1.5 C262/1.5 C3%001#1/1.5
|
||||
XXXX_1:C264 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C212/1.5 C265/1.5 C586%00-1#1/1.5
|
||||
XXXX_1:C265 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C264/1.5 C317/1.5 C319/1.5
|
||||
XXXX_1:C266 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C214/1.5 C212/1.5 C267/1.5
|
||||
XXXX_1:C267 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C266/1.5 C268/1.5 C319/1.5
|
||||
XXXX_1:C268 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C267/1.5 C216/1.5 C269/1.5
|
||||
XXXX_1:C269 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C268/1.5 C321/1.5 C323/1.5
|
||||
XXXX_1:C270 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C218/1.5 C216/1.5 C271/1.5
|
||||
XXXX_1:C271 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C270/1.5 C272/1.5 C323/1.5
|
||||
XXXX_1:C272 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C271/1.5 C273/1.5
|
||||
XXXX_1:C273 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C272/1.5 C325/1.5 C327/1.5
|
||||
XXXX_1:C274 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C222/1.5 C275/1.5
|
||||
XXXX_1:C275 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C274/1.5 C276/1.5 C327/1.5
|
||||
XXXX_1:C276 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C224/1.5 C275/1.5 C277/1.5
|
||||
XXXX_1:C277 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C276/1.5 C329/1.5 C331/1.5
|
||||
XXXX_1:C278 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C226/1.5 C224/1.5 C279/1.5
|
||||
XXXX_1:C279 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C278/1.5 C280/1.5 C331/1.5
|
||||
XXXX_1:C280 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C228/1.5 C279/1.5 C281/1.5
|
||||
XXXX_1:C281 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C280/1.5 C333/1.5 C335/1.5
|
||||
XXXX_1:C282 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C230/1.5 C228/1.5 C283/1.5
|
||||
XXXX_1:C283 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C282/1.5 C284/1.5 C335/1.5
|
||||
XXXX_1:C284 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C232/1.5 C283/1.5 C285/1.5
|
||||
XXXX_1:C285 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C284/1.5 C337/1.5 C339/1.5
|
||||
XXXX_1:C286 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C234/1.5 C232/1.5 C287/1.5
|
||||
XXXX_1:C287 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C286/1.5 C288/1.5 C339/1.5
|
||||
XXXX_1:C288 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C287/1.5 C289/1.5
|
||||
XXXX_1:C289 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C288/1.5 C341/1.5 C343/1.5
|
||||
XXXX_1:C290 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C238/1.5 C291/1.5
|
||||
XXXX_1:C291 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C290/1.5 C292/1.5 C343/1.5
|
||||
XXXX_1:C292 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C240/1.5 C291/1.5 C293/1.5
|
||||
XXXX_1:C293 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C292/1.5 C345/1.5 C347/1.5
|
||||
XXXX_1:C294 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C242/1.5 C240/1.5 C295/1.5
|
||||
XXXX_1:C295 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C294/1.5 C296/1.5 C347/1.5
|
||||
XXXX_1:C296 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C244/1.5 C295/1.5 C297/1.5
|
||||
XXXX_1:C297 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C296/1.5 C349/1.5 C351/1.5
|
||||
XXXX_1:C298 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C246/1.5 C244/1.5 C299/1.5
|
||||
XXXX_1:C299 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C298/1.5 C300/1.5 C351/1.5
|
||||
XXXX_1:C300 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C248/1.5 C301/1.5
|
||||
XXXX_1:C301 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C300/1.5 C353/1.5 C355/1.5
|
||||
XXXX_1:C302 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C248/1.5 C250/1.5 C303/1.5
|
||||
XXXX_1:C303 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C302/1.5 C304/1.5 C355/1.5
|
||||
XXXX_1:C304 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C252/1.5 C303/1.5 C305/1.5
|
||||
XXXX_1:C305 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C304/1.5 C357/1.5 C359/1.5
|
||||
XXXX_1:C306 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C252/1.5 C307/1.5
|
||||
XXXX_1:C307 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C306/1.5 C308/1.5 C359/1.5
|
||||
XXXX_1:C308 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C256/1.5 C307/1.5 C309/1.5
|
||||
XXXX_1:C309 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C308/1.5 C361/1.5 C363/1.5
|
||||
XXXX_1:C310 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C258/1.5 C256/1.5 C311/1.5
|
||||
XXXX_1:C311 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C310/1.5 C312/1.5 C363/1.5
|
||||
XXXX_1:C312 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C260/1.5 C311/1.5 C313/1.5
|
||||
XXXX_1:C313 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C312/1.5 C365/1.5 C367/1.5
|
||||
XXXX_1:C314 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C262/1.5 C260/1.5 C315/1.5
|
||||
XXXX_1:C315 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12%001#1/1.5 C314/1.5 C367/1.5
|
||||
XXXX_1:C316 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C369/1.5 C598%00-1#1/1.5
|
||||
XXXX_1:C317 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C316/1.5 C318/1.5
|
||||
XXXX_1:C318 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C371/1.5 C373/1.5
|
||||
XXXX_1:C319 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C267/1.5 C320/1.5
|
||||
XXXX_1:C320 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C319/1.5 C321/1.5 C373/1.5
|
||||
XXXX_1:C321 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C269/1.5 C320/1.5 C322/1.5
|
||||
XXXX_1:C322 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C321/1.5 C375/1.5 C377/1.5
|
||||
XXXX_1:C323 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C271/1.5 C269/1.5 C324/1.5
|
||||
XXXX_1:C324 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C323/1.5 C325/1.5 C377/1.5
|
||||
XXXX_1:C325 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C273/1.5 C324/1.5 C326/1.5
|
||||
XXXX_1:C326 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C325/1.5 C379/1.5 C381/1.5
|
||||
XXXX_1:C327 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C275/1.5 C273/1.5 C328/1.5
|
||||
XXXX_1:C328 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C327/1.5 C329/1.5 C381/1.5
|
||||
XXXX_1:C329 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C328/1.5 C277/1.5 C330/1.5
|
||||
XXXX_1:C330 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C329/1.5 C383/1.5 C385/1.5
|
||||
XXXX_1:C331 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C279/1.5 C277/1.5 C332/1.5
|
||||
XXXX_1:C332 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C331/1.5 C333/1.5 C385/1.5
|
||||
XXXX_1:C333 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C332/1.5 C334/1.5
|
||||
XXXX_1:C334 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C333/1.5 C387/1.5 C389/1.5
|
||||
XXXX_1:C335 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C283/1.5 C336/1.5
|
||||
XXXX_1:C336 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C335/1.5 C337/1.5 C389/1.5
|
||||
XXXX_1:C337 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C285/1.5 C336/1.5 C338/1.5
|
||||
XXXX_1:C338 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C337/1.5 C391/1.5 C393/1.5
|
||||
XXXX_1:C339 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C287/1.5 C285/1.5 C340/1.5
|
||||
XXXX_1:C340 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C339/1.5 C341/1.5 C393/1.5
|
||||
XXXX_1:C341 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C289/1.5 C340/1.5 C342/1.5
|
||||
XXXX_1:C342 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C341/1.5 C395/1.5 C397/1.5
|
||||
XXXX_1:C343 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C291/1.5 C289/1.5 C344/1.5
|
||||
XXXX_1:C344 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C343/1.5 C345/1.5 C397/1.5
|
||||
XXXX_1:C345 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C344/1.5 C293/1.5 C346/1.5
|
||||
XXXX_1:C346 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C345/1.5 C399/1.5 C401/1.5
|
||||
XXXX_1:C347 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C295/1.5 C293/1.5 C348/1.5
|
||||
XXXX_1:C348 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C347/1.5 C349/1.5 C401/1.5
|
||||
XXXX_1:C349 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C297/1.5 C348/1.5 C350/1.5
|
||||
XXXX_1:C350 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C349/1.5 C403/1.5 C405/1.5
|
||||
XXXX_1:C351 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C297/1.5 C352/1.5
|
||||
XXXX_1:C352 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C351/1.5 C353/1.5 C405/1.5
|
||||
XXXX_1:C353 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C301/1.5 C352/1.5 C354/1.5
|
||||
XXXX_1:C354 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C353/1.5 C407/1.5 C409/1.5
|
||||
XXXX_1:C355 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C303/1.5 C301/1.5 C356/1.5
|
||||
XXXX_1:C356 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C355/1.5 C357/1.5 C409/1.5
|
||||
XXXX_1:C357 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C305/1.5 C356/1.5 C358/1.5
|
||||
XXXX_1:C358 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C357/1.5 C411/1.5 C413/1.5
|
||||
XXXX_1:C359 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C307/1.5 C305/1.5 C360/1.5
|
||||
XXXX_1:C360 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C359/1.5 C361/1.5 C413/1.5
|
||||
XXXX_1:C361 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C309/1.5 C362/1.5
|
||||
XXXX_1:C362 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C361/1.5 C415/1.5 C417/1.5
|
||||
XXXX_1:C363 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C311/1.5 C309/1.5 C364/1.5
|
||||
XXXX_1:C364 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C363/1.5 C365/1.5 C417/1.5
|
||||
XXXX_1:C365 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C313/1.5 C364/1.5 C366/1.5
|
||||
XXXX_1:C366 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C365/1.5 C419/1.5 C421/1.5
|
||||
XXXX_1:C367 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C315/1.5 C313/1.5 C368/1.5
|
||||
XXXX_1:C368 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C367/1.5 C28%001#1/1.5 C421/1.5
|
||||
XXXX_1:C369 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C316/1.5 C370/1.5 C603%00-1#1/1.5
|
||||
XXXX_1:C370 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C369/1.5 C371/1.5
|
||||
XXXX_1:C371 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C318/1.5 C370/1.5 C372/1.5
|
||||
XXXX_1:C372 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C371/1.5 C422/1.5
|
||||
XXXX_1:C373 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C320/1.5 C318/1.5 C374/1.5
|
||||
XXXX_1:C374 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C373/1.5 C375/1.5 C422/1.5
|
||||
XXXX_1:C375 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C374/1.5 C322/1.5 C376/1.5
|
||||
XXXX_1:C376 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C375/1.5 C424/1.5 C425/1.5
|
||||
XXXX_1:C377 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C324/1.5 C322/1.5 C378/1.5
|
||||
XXXX_1:C378 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C377/1.5 C379/1.5 C425/1.5
|
||||
XXXX_1:C379 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C378/1.5 C380/1.5
|
||||
XXXX_1:C380 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C379/1.5 C427/1.5 C429/1.5
|
||||
XXXX_1:C381 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C328/1.5 C382/1.5
|
||||
XXXX_1:C382 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C381/1.5 C383/1.5 C429/1.5
|
||||
XXXX_1:C383 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C330/1.5 C382/1.5 C384/1.5
|
||||
XXXX_1:C384 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C383/1.5 C431/1.5 C433/1.5
|
||||
XXXX_1:C385 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C332/1.5 C330/1.5 C386/1.5
|
||||
XXXX_1:C386 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C385/1.5 C387/1.5 C433/1.5
|
||||
XXXX_1:C387 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C334/1.5 C386/1.5 C388/1.5
|
||||
XXXX_1:C388 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C387/1.5 C435/1.5 C437/1.5
|
||||
XXXX_1:C389 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C336/1.5 C334/1.5 C390/1.5
|
||||
XXXX_1:C390 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C389/1.5 C391/1.5 C437/1.5
|
||||
XXXX_1:C391 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C390/1.5 C338/1.5 C392/1.5
|
||||
XXXX_1:C392 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C391/1.5 C439/1.5 C441/1.5
|
||||
XXXX_1:C393 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C340/1.5 C338/1.5 C394/1.5
|
||||
XXXX_1:C394 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C393/1.5 C395/1.5 C441/1.5
|
||||
XXXX_1:C395 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C394/1.5 C396/1.5
|
||||
XXXX_1:C396 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C395/1.5 C443/1.5 C445/1.5
|
||||
XXXX_1:C397 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C344/1.5 C398/1.5
|
||||
XXXX_1:C398 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C397/1.5 C399/1.5 C445/1.5
|
||||
XXXX_1:C399 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C346/1.5 C398/1.5 C400/1.5
|
||||
XXXX_1:C400 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C399/1.5 C447/1.5 C449/1.5
|
||||
XXXX_1:C401 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C348/1.5 C346/1.5 C402/1.5
|
||||
XXXX_1:C402 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C401/1.5 C403/1.5 C449/1.5
|
||||
XXXX_1:C403 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C350/1.5 C402/1.5 C404/1.5
|
||||
XXXX_1:C404 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C403/1.5 C451/1.5 C453/1.5
|
||||
XXXX_1:C405 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C352/1.5 C350/1.5 C406/1.5
|
||||
XXXX_1:C406 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C405/1.5 C407/1.5 C453/1.5
|
||||
XXXX_1:C407 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C406/1.5 C354/1.5 C408/1.5
|
||||
XXXX_1:C408 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C407/1.5 C455/1.5 C457/1.5
|
||||
XXXX_1:C409 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C354/1.5 C356/1.5 C410/1.5
|
||||
XXXX_1:C410 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C409/1.5 C411/1.5 C457/1.5
|
||||
XXXX_1:C411 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C358/1.5 C410/1.5 C412/1.5
|
||||
XXXX_1:C412 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C411/1.5 C459/1.5 C461/1.5
|
||||
XXXX_1:C413 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C358/1.5 C414/1.5
|
||||
XXXX_1:C414 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C413/1.5 C415/1.5 C461/1.5
|
||||
XXXX_1:C415 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C362/1.5 C414/1.5 C416/1.5
|
||||
XXXX_1:C416 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C415/1.5 C463/1.5 C465/1.5
|
||||
XXXX_1:C417 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C364/1.5 C362/1.5 C418/1.5
|
||||
XXXX_1:C418 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C417/1.5 C419/1.5 C465/1.5
|
||||
XXXX_1:C419 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C366/1.5 C418/1.5 C420/1.5
|
||||
XXXX_1:C420 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C419/1.5 C50%001#1/1.5 C467/1.5
|
||||
XXXX_1:C421 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C368/1.5 C366/1.5 C27%001#1/1.5
|
||||
XXXX_1:C422 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C372/1.5 C374/1.5 C423/1.5
|
||||
XXXX_1:C423 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C422/1.5 C424/1.5
|
||||
XXXX_1:C424 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C10/1.5 C376/1.5 C423/1.5
|
||||
XXXX_1:C425 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C378/1.5 C376/1.5 C426/1.5
|
||||
XXXX_1:C426 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C425/1.5 C427/1.5 C468/1.5
|
||||
XXXX_1:C427 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C380/1.5 C426/1.5 C428/1.5
|
||||
XXXX_1:C428 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C427/1.5 C469/1.5 C470/1.5
|
||||
XXXX_1:C429 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C382/1.5 C380/1.5 C430/1.5
|
||||
XXXX_1:C430 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C429/1.5 C431/1.5 C470/1.5
|
||||
XXXX_1:C431 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C384/1.5 C430/1.5 C432/1.5
|
||||
XXXX_1:C432 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C431/1.5 C472/1.5 C474/1.5
|
||||
XXXX_1:C433 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C386/1.5 C384/1.5 C434/1.5
|
||||
XXXX_1:C434 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C433/1.5 C435/1.5 C474/1.5
|
||||
XXXX_1:C435 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C434/1.5 C436/1.5
|
||||
XXXX_1:C436 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C435/1.5 C476/1.5 C478/1.5
|
||||
XXXX_1:C437 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C390/1.5 C438/1.5
|
||||
XXXX_1:C438 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C437/1.5 C439/1.5 C478/1.5
|
||||
XXXX_1:C439 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C392/1.5 C438/1.5 C440/1.5
|
||||
XXXX_1:C440 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C439/1.5 C480/1.5 C482/1.5
|
||||
XXXX_1:C441 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C394/1.5 C392/1.5 C442/1.5
|
||||
XXXX_1:C442 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C441/1.5 C443/1.5 C482/1.5
|
||||
XXXX_1:C443 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C396/1.5 C442/1.5 C444/1.5
|
||||
XXXX_1:C444 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C443/1.5 C484/1.5 C486/1.5
|
||||
XXXX_1:C445 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C398/1.5 C396/1.5 C446/1.5
|
||||
XXXX_1:C446 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C445/1.5 C447/1.5 C486/1.5
|
||||
XXXX_1:C447 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C400/1.5 C446/1.5 C448/1.5
|
||||
XXXX_1:C448 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C447/1.5 C488/1.5 C490/1.5
|
||||
XXXX_1:C449 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C402/1.5 C400/1.5 C450/1.5
|
||||
XXXX_1:C450 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C449/1.5 C451/1.5 C490/1.5
|
||||
XXXX_1:C451 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C450/1.5 C452/1.5
|
||||
XXXX_1:C452 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C451/1.5 C492/1.5 C494/1.5
|
||||
XXXX_1:C453 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C406/1.5 C454/1.5
|
||||
XXXX_1:C454 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C453/1.5 C455/1.5 C494/1.5
|
||||
XXXX_1:C455 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C408/1.5 C454/1.5 C456/1.5
|
||||
XXXX_1:C456 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C455/1.5 C496/1.5 C498/1.5
|
||||
XXXX_1:C457 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C410/1.5 C408/1.5 C458/1.5
|
||||
XXXX_1:C458 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C457/1.5 C459/1.5 C498/1.5
|
||||
XXXX_1:C459 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C412/1.5 C458/1.5 C460/1.5
|
||||
XXXX_1:C460 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C459/1.5 C500/1.5 C502/1.5
|
||||
XXXX_1:C461 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C414/1.5 C412/1.5 C462/1.5
|
||||
XXXX_1:C462 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C461/1.5 C463/1.5 C502/1.5
|
||||
XXXX_1:C463 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C416/1.5 C464/1.5
|
||||
XXXX_1:C464 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C463/1.5 C504/1.5 C506/1.5
|
||||
XXXX_1:C465 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C416/1.5 C418/1.5 C466/1.5
|
||||
XXXX_1:C466 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C465/1.5 C467/1.5 C506/1.5
|
||||
XXXX_1:C467 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C420/1.5 C80%001#1/1.5 C466/1.5
|
||||
XXXX_1:C468 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C426/1.5 C10/1.5 C11/1.5
|
||||
XXXX_1:C469 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C24/1.5 C11/1.5
|
||||
XXXX_1:C470 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C430/1.5 C471/1.5
|
||||
XXXX_1:C471 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C470/1.5 C472/1.5
|
||||
XXXX_1:C472 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C432/1.5 C471/1.5 C473/1.5
|
||||
XXXX_1:C473 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C472/1.5 C509/1.5
|
||||
XXXX_1:C474 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C434/1.5 C432/1.5 C475/1.5
|
||||
XXXX_1:C475 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C474/1.5 C476/1.5 C509/1.5
|
||||
XXXX_1:C476 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C436/1.5 C475/1.5 C477/1.5
|
||||
XXXX_1:C477 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C476/1.5 C511/1.5 C512/1.5
|
||||
XXXX_1:C478 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C438/1.5 C436/1.5 C479/1.5
|
||||
XXXX_1:C479 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C478/1.5 C480/1.5 C512/1.5
|
||||
XXXX_1:C480 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C440/1.5 C479/1.5 C481/1.5
|
||||
XXXX_1:C481 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C480/1.5 C514/1.5 C516/1.5
|
||||
XXXX_1:C482 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C442/1.5 C440/1.5 C483/1.5
|
||||
XXXX_1:C483 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C482/1.5 C484/1.5 C516/1.5
|
||||
XXXX_1:C484 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C483/1.5 C485/1.5
|
||||
XXXX_1:C485 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C484/1.5 C518/1.5 C520/1.5
|
||||
XXXX_1:C486 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C446/1.5 C487/1.5
|
||||
XXXX_1:C487 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C486/1.5 C488/1.5 C520/1.5
|
||||
XXXX_1:C488 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C448/1.5 C487/1.5 C489/1.5
|
||||
XXXX_1:C489 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C488/1.5 C522/1.5 C524/1.5
|
||||
XXXX_1:C490 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C450/1.5 C448/1.5 C491/1.5
|
||||
XXXX_1:C491 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C490/1.5 C492/1.5 C524/1.5
|
||||
XXXX_1:C492 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C452/1.5 C491/1.5 C493/1.5
|
||||
XXXX_1:C493 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C492/1.5 C526/1.5 C528/1.5
|
||||
XXXX_1:C494 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C454/1.5 C452/1.5 C495/1.5
|
||||
XXXX_1:C495 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C494/1.5 C496/1.5 C528/1.5
|
||||
XXXX_1:C496 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C495/1.5 C456/1.5 C497/1.5
|
||||
XXXX_1:C497 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C496/1.5 C530/1.5 C532/1.5
|
||||
XXXX_1:C498 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C458/1.5 C456/1.5 C499/1.5
|
||||
XXXX_1:C499 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C498/1.5 C500/1.5 C532/1.5
|
||||
XXXX_1:C500 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C460/1.5 C499/1.5 C501/1.5
|
||||
XXXX_1:C501 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C500/1.5 C534/1.5 C536/1.5
|
||||
XXXX_1:C502 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C460/1.5 C503/1.5
|
||||
XXXX_1:C503 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C502/1.5 C504/1.5 C536/1.5
|
||||
XXXX_1:C504 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C464/1.5 C503/1.5 C505/1.5
|
||||
XXXX_1:C505 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C504/1.5 C538/1.5 C540/1.5
|
||||
XXXX_1:C506 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C466/1.5 C464/1.5 C507/1.5
|
||||
XXXX_1:C507 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C506/1.5 C508/1.5 C540/1.5
|
||||
XXXX_1:C508 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80%001#1/1.5 C507/1.5 C117%001#1/1.5
|
||||
XXXX_1:C509 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C475/1.5 C473/1.5 C510/1.5
|
||||
XXXX_1:C510 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C509/1.5 C511/1.5
|
||||
XXXX_1:C511 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C477/1.5 C510/1.5
|
||||
XXXX_1:C512 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C477/1.5 C479/1.5 C513/1.5
|
||||
XXXX_1:C513 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C512/1.5 C514/1.5 C542/1.5
|
||||
XXXX_1:C514 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C481/1.5 C513/1.5 C515/1.5
|
||||
XXXX_1:C515 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C514/1.5 C543/1.5
|
||||
XXXX_1:C516 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C483/1.5 C481/1.5 C517/1.5
|
||||
XXXX_1:C517 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C516/1.5 C518/1.5 C543/1.5
|
||||
XXXX_1:C518 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C485/1.5 C517/1.5 C519/1.5
|
||||
XXXX_1:C519 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C518/1.5 C545/1.5 C547/1.5
|
||||
XXXX_1:C520 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C487/1.5 C485/1.5 C521/1.5
|
||||
XXXX_1:C521 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C520/1.5 C522/1.5 C547/1.5
|
||||
XXXX_1:C522 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C521/1.5 C489/1.5 C523/1.5
|
||||
XXXX_1:C523 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C522/1.5 C549/1.5 C551/1.5
|
||||
XXXX_1:C524 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C491/1.5 C489/1.5 C525/1.5
|
||||
XXXX_1:C525 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C524/1.5 C526/1.5 C551/1.5
|
||||
XXXX_1:C526 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C525/1.5 C527/1.5
|
||||
XXXX_1:C527 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C526/1.5 C553/1.5 C555/1.5
|
||||
XXXX_1:C528 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C495/1.5 C529/1.5
|
||||
XXXX_1:C529 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C528/1.5 C530/1.5 C555/1.5
|
||||
XXXX_1:C530 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C497/1.5 C529/1.5 C531/1.5
|
||||
XXXX_1:C531 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C530/1.5 C557/1.5 C559/1.5
|
||||
XXXX_1:C532 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C499/1.5 C497/1.5 C533/1.5
|
||||
XXXX_1:C533 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C532/1.5 C534/1.5 C559/1.5
|
||||
XXXX_1:C534 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C501/1.5 C533/1.5 C535/1.5
|
||||
XXXX_1:C535 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C534/1.5 C561/1.5 C563/1.5
|
||||
XXXX_1:C536 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C503/1.5 C501/1.5 C537/1.5
|
||||
XXXX_1:C537 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C536/1.5 C538/1.5 C563/1.5
|
||||
XXXX_1:C538 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C537/1.5 C505/1.5 C539/1.5
|
||||
XXXX_1:C539 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C538/1.5 C565/1.5 C567/1.5
|
||||
XXXX_1:C540 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C505/1.5 C507/1.5 C541/1.5
|
||||
XXXX_1:C541 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C540/1.5 C161%001#1/1.5 C567/1.5
|
||||
XXXX_1:C542 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C513/1.5 C48/1.5 C49/1.5
|
||||
XXXX_1:C543 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C517/1.5 C515/1.5 C544/1.5
|
||||
XXXX_1:C544 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C543/1.5 C545/1.5
|
||||
XXXX_1:C545 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C544/1.5 C546/1.5
|
||||
XXXX_1:C546 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C545/1.5 C111/1.5 C568/1.5
|
||||
XXXX_1:C547 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C521/1.5 C548/1.5
|
||||
XXXX_1:C548 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C547/1.5 C549/1.5 C568/1.5
|
||||
XXXX_1:C549 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C523/1.5 C548/1.5 C550/1.5
|
||||
XXXX_1:C550 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C549/1.5 C570/1.5 C571/1.5
|
||||
XXXX_1:C551 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C525/1.5 C523/1.5 C552/1.5
|
||||
XXXX_1:C552 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C551/1.5 C553/1.5 C571/1.5
|
||||
XXXX_1:C553 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C527/1.5 C552/1.5 C554/1.5
|
||||
XXXX_1:C554 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C553/1.5 C573/1.5 C575/1.5
|
||||
XXXX_1:C555 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C529/1.5 C527/1.5 C556/1.5
|
||||
XXXX_1:C556 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C555/1.5 C557/1.5 C575/1.5
|
||||
XXXX_1:C557 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C556/1.5 C531/1.5 C558/1.5
|
||||
XXXX_1:C558 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C557/1.5 C577/1.5 C579/1.5
|
||||
XXXX_1:C559 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C533/1.5 C531/1.5 C560/1.5
|
||||
XXXX_1:C560 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C559/1.5 C561/1.5 C579/1.5
|
||||
XXXX_1:C561 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C560/1.5 C562/1.5
|
||||
XXXX_1:C562 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5
|
||||
XXXX_1:C563 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5
|
||||
XXXX_1:C564 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5
|
||||
XXXX_1:C565 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5
|
||||
XXXX_1:C566 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5
|
||||
XXXX_1:C567 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5
|
||||
XXXX_1:C568 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5
|
||||
XXXX_1:C569 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5
|
||||
XXXX_1:C570 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5
|
||||
XXXX_1:C571 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5
|
||||
XXXX_1:C572 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5
|
||||
XXXX_1:C573 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5
|
||||
XXXX_1:C574 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5
|
||||
XXXX_1:C575 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5
|
||||
XXXX_1:C576 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5
|
||||
XXXX_1:C577 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5
|
||||
XXXX_1:C578 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5
|
||||
XXXX_1:C579 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5
|
||||
XXXX_1:C580 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5
|
||||
XXXX_1:C581 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5
|
||||
XXXX_1:C582 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5
|
||||
XXXX_1:C583 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5
|
||||
XXXX_1:C584 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5
|
||||
XXXX_1:C585 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5
|
||||
XXXX_1:C586 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5
|
||||
XXXX_1:C587 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5
|
||||
XXXX_1:C588 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5
|
||||
XXXX_1:C589 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5
|
||||
XXXX_1:C590 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5
|
||||
XXXX_1:C591 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5
|
||||
XXXX_1:C592 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5
|
||||
XXXX_1:C593 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5
|
||||
XXXX_1:C594 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5
|
||||
XXXX_1:C595 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5
|
||||
XXXX_1:C596 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5
|
||||
XXXX_1:C597 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5
|
||||
XXXX_1:C598 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5
|
||||
XXXX_1:C599 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5
|
||||
XXXX_1:C600 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5
|
||||
XXXX_1:C601 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5
|
||||
XXXX_1:C602 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5
|
||||
XXXX_1:C603 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5
|
||||
XXXX_1:C604 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,611 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Thu Mar 06 14:59:32 2014
|
||||
PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1)
|
||||
C1 7.315741288 8.253422122 1.125020992 XXXX 1 c3a C 0.000
|
||||
C2 6.757289366 8.963888991 2.228078696 XXXX 1 c3a C 0.000
|
||||
C3 5.205142462 10.056483794 0.660575642 XXXX 1 c3a C 0.000
|
||||
C4 5.653718355 9.829908548 1.995856021 XXXX 1 c3a C 0.000
|
||||
C5 4.830847159 10.203425238 3.098913726 XXXX 1 c3a C 0.000
|
||||
C6 7.084020926 8.582047190 3.563359075 XXXX 1 c3a C 0.000
|
||||
C7 6.468444196 9.243633927 4.666416779 XXXX 1 c3a C 0.000
|
||||
C8 6.825785569 8.890273182 6.001697158 XXXX 1 c3a C 0.000
|
||||
C9 6.157344892 9.498400457 7.104754862 XXXX 1 c3a C 0.000
|
||||
C10 7.421149643 8.082165673 8.672257916 XXXX 1 c3a C 0.000
|
||||
C11 7.203300164 8.420145504 11.110595999 XXXX 1 c3a C 0.000
|
||||
C12 3.853186551 10.430748491 0.428352968 XXXX 1 c3a C 0.000
|
||||
C13 2.949938599 10.458584802 1.531410672 XXXX 1 c3a C 0.000
|
||||
C14 3.452459449 10.464013360 2.866691051 XXXX 1 c3a C 0.000
|
||||
C15 2.550023628 10.416670875 3.969748755 XXXX 1 c3a C 0.000
|
||||
C16 5.296704650 10.014921997 4.434194105 XXXX 1 c3a C 0.000
|
||||
C17 4.445632740 10.318744852 5.537251809 XXXX 1 c3a C 0.000
|
||||
C18 4.925547286 10.169618385 6.872532188 XXXX 1 c3a C 0.000
|
||||
C19 4.052165559 10.401644422 7.975589892 XXXX 1 c3a C 0.000
|
||||
C20 6.542822654 9.175966637 8.440035241 XXXX 1 c3a C 0.000
|
||||
C21 5.826144802 9.726425153 9.543092946 XXXX 1 c3a C 0.000
|
||||
C22 6.237090778 9.437150062 10.878373325 XXXX 1 c3a C 0.000
|
||||
C23 5.477136406 9.926129688 11.981431029 XXXX 1 c3a C 0.000
|
||||
C24 6.958110070 8.738846899 13.548934082 XXXX 1 c3a C 0.000
|
||||
C25 7.260387938 8.337368675 14.884214461 XXXX 1 c3a C 0.000
|
||||
C26 6.687276502 9.036063891 15.987272166 XXXX 1 c3a C 0.000
|
||||
C27 -0.640119683 8.498605985 0.834742648 XXXX 1 c3a C 0.000
|
||||
C28 1.577501988 10.168280482 1.299187998 XXXX 1 c3a C 0.000
|
||||
C29 0.762891824 9.777074650 2.402245702 XXXX 1 c3a C 0.000
|
||||
C30 1.206468378 10.013287508 3.737526081 XXXX 1 c3a C 0.000
|
||||
C31 0.427196446 9.555721143 4.840583785 XXXX 1 c3a C 0.000
|
||||
C32 3.050354070 10.463852676 5.305029134 XXXX 1 c3a C 0.000
|
||||
C33 2.154976803 10.341659087 6.408086839 XXXX 1 c3a C 0.000
|
||||
C34 2.649653682 10.430267551 7.743367218 XXXX 1 c3a C 0.000
|
||||
C35 1.767532537 10.234068649 8.846424922 XXXX 1 c3a C 0.000
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C454 1.029536513 1.343758395 38.280648927 XXXX 1 c3a C 0.000
|
||||
C455 0.595966783 1.597872471 39.615929306 XXXX 1 c3a C 0.000
|
||||
C456 1.393937470 1.173756323 40.718987010 XXXX 1 c3a C 0.000
|
||||
C457 -0.753715020 2.932519407 41.183432359 XXXX 1 c3a C 0.000
|
||||
C458 -0.180603584 2.233824191 42.286490064 XXXX 1 c3a C 0.000
|
||||
C459 -0.515208174 2.608786113 43.621770442 XXXX 1 c3a C 0.000
|
||||
C460 0.113998817 1.960148860 44.724828147 XXXX 1 c3a C 0.000
|
||||
C461 -1.389909970 4.293369201 45.189273496 XXXX 1 c3a C 0.000
|
||||
C462 -1.059007045 3.452456021 46.292331200 XXXX 1 c3a C 0.000
|
||||
C463 -1.262321934 3.912042497 47.627611579 XXXX 1 c3a C 0.000
|
||||
C464 -0.862663338 3.101545903 48.730669284 XXXX 1 c3a C 0.000
|
||||
C465 -1.577542939 5.783822167 49.195114633 XXXX 1 c3a C 0.000
|
||||
C466 -1.520815484 4.881927651 50.298172337 XXXX 1 c3a C 0.000
|
||||
C467 -1.573199388 5.381740217 51.633452716 XXXX 1 c3a C 0.000
|
||||
C468 7.652735444 7.636155930 10.007538295 XXXX 1 c3a C 0.000
|
||||
C469 7.471159023 7.994929905 12.445876378 XXXX 1 c3a C 0.000
|
||||
C470 8.054680281 6.188711104 14.013379432 XXXX 1 c3a C 0.000
|
||||
C471 7.867668205 7.072825466 15.116437136 XXXX 1 c3a C 0.000
|
||||
C472 7.992031588 6.585906148 16.451717515 XXXX 1 c3a C 0.000
|
||||
C473 7.732174757 7.451415333 17.554775219 XXXX 1 c3a C 0.000
|
||||
C474 7.992790098 4.687769472 18.019220568 XXXX 1 c3a C 0.000
|
||||
C475 8.086267575 5.586598535 19.122278273 XXXX 1 c3a C 0.000
|
||||
C476 8.055121326 5.085014459 20.457558652 XXXX 1 c3a C 0.000
|
||||
C477 8.073560151 5.988503105 21.560616356 XXXX 1 c3a C 0.000
|
||||
C478 7.473043811 3.278329877 22.025061705 XXXX 1 c3a C 0.000
|
||||
C479 7.837980426 4.105042033 23.128119409 XXXX 1 c3a C 0.000
|
||||
C480 7.654333437 3.637248855 24.463399788 XXXX 1 c3a C 0.000
|
||||
C481 7.949286631 4.491435214 25.566457493 XXXX 1 c3a C 0.000
|
||||
C482 6.545651641 2.096551581 26.030902842 XXXX 1 c3a C 0.000
|
||||
C483 7.146792601 2.771282097 27.133960546 XXXX 1 c3a C 0.000
|
||||
C484 6.828386135 2.382471094 28.469240925 XXXX 1 c3a C 0.000
|
||||
C485 7.371359671 3.104836280 29.572298629 XXXX 1 c3a C 0.000
|
||||
C486 5.300204540 1.256600574 30.036743979 XXXX 1 c3a C 0.000
|
||||
C487 6.079476472 1.714166939 31.139801683 XXXX 1 c3a C 0.000
|
||||
C488 5.657070265 1.441899295 32.475082062 XXXX 1 c3a C 0.000
|
||||
C489 6.395610049 1.962659038 33.578139766 XXXX 1 c3a C 0.000
|
||||
C490 3.857019236 0.839620532 34.042585115 XXXX 1 c3a C 0.000
|
||||
C491 4.739140381 1.035819433 35.145642820 XXXX 1 c3a C 0.000
|
||||
C492 4.253541090 0.906397631 36.480923199 XXXX 1 c3a C 0.000
|
||||
C493 5.116300301 1.175243807 37.583980903 XXXX 1 c3a C 0.000
|
||||
C494 2.355515007 0.885893915 38.048426252 XXXX 1 c3a C 0.000
|
||||
C495 3.255267830 0.801771509 39.151483957 XXXX 1 c3a C 0.000
|
||||
C496 2.753386897 0.827698375 40.486764335 XXXX 1 c3a C 0.000
|
||||
C497 3.657018466 0.818659032 41.589822040 XXXX 1 c3a C 0.000
|
||||
C498 0.940745044 1.390950474 42.054267389 XXXX 1 c3a C 0.000
|
||||
C499 1.771208700 1.034633426 43.157325093 XXXX 1 c3a C 0.000
|
||||
C500 1.301530456 1.213404289 44.492605472 XXXX 1 c3a C 0.000
|
||||
C501 2.158738830 0.927352673 45.595663177 XXXX 1 c3a C 0.000
|
||||
C502 -0.250616448 2.305999091 46.060108526 XXXX 1 c3a C 0.000
|
||||
C503 0.430330891 1.711909499 47.163166230 XXXX 1 c3a C 0.000
|
||||
C504 0.038228722 2.026254155 48.498446609 XXXX 1 c3a C 0.000
|
||||
C505 0.766203071 1.490824356 49.601504313 XXXX 1 c3a C 0.000
|
||||
C506 -1.103477693 3.542641267 50.065949662 XXXX 1 c3a C 0.000
|
||||
C507 -0.637829759 2.768171305 51.169007367 XXXX 1 c3a C 0.000
|
||||
C508 -0.914476725 3.187722409 52.504287746 XXXX 1 c3a C 0.000
|
||||
C509 7.896582888 6.976518881 18.890055598 XXXX 1 c3a C 0.000
|
||||
C510 7.565679963 7.817432061 19.993113302 XXXX 1 c3a C 0.000
|
||||
C511 7.768994852 7.357845585 21.328393681 XXXX 1 c3a C 0.000
|
||||
C512 8.084215857 5.486065915 22.895896735 XXXX 1 c3a C 0.000
|
||||
C513 8.027488402 6.387960431 23.998954439 XXXX 1 c3a C 0.000
|
||||
C514 8.079872306 5.888147866 25.334234818 XXXX 1 c3a C 0.000
|
||||
C515 7.948371222 6.782205575 26.437292522 XXXX 1 c3a C 0.000
|
||||
C516 7.805160514 4.009995357 26.901737872 XXXX 1 c3a C 0.000
|
||||
C517 8.028088699 4.885743464 28.004795576 XXXX 1 c3a C 0.000
|
||||
C518 7.924481057 4.393989328 29.340075955 XXXX 1 c3a C 0.000
|
||||
C519 8.073841181 5.285237484 30.443133659 XXXX 1 c3a C 0.000
|
||||
C520 7.086375071 2.690903373 30.907579008 XXXX 1 c3a C 0.000
|
||||
C521 7.567422862 3.455903206 32.010636713 XXXX 1 c3a C 0.000
|
||||
C522 7.317832717 3.019713530 33.345917092 XXXX 1 c3a C 0.000
|
||||
C523 7.733625077 3.822052882 34.448974796 XXXX 1 c3a C 0.000
|
||||
C524 5.997297974 1.656221173 34.913420145 XXXX 1 c3a C 0.000
|
||||
C525 6.689993630 2.236569732 36.016477849 XXXX 1 c3a C 0.000
|
||||
C526 6.318532700 1.898082730 37.351758228 XXXX 1 c3a C 0.000
|
||||
C527 6.960589571 2.534003084 38.454815933 XXXX 1 c3a C 0.000
|
||||
C528 4.643139790 1.005904491 38.919261282 XXXX 1 c3a C 0.000
|
||||
C529 5.480565274 1.345537058 40.022318986 XXXX 1 c3a C 0.000
|
||||
C530 5.023118634 1.137452350 41.357599365 XXXX 1 c3a C 0.000
|
||||
C531 5.829413951 1.545520462 42.460657069 XXXX 1 c3a C 0.000
|
||||
C532 3.154719307 0.802777331 42.925102419 XXXX 1 c3a C 0.000
|
||||
C533 4.055974921 0.868883618 44.028160123 XXXX 1 c3a C 0.000
|
||||
C534 3.556734319 0.811303280 45.363440502 XXXX 1 c3a C 0.000
|
||||
C535 4.449375722 0.952097627 46.466498206 XXXX 1 c3a C 0.000
|
||||
C536 1.675825759 1.066462844 46.930943555 XXXX 1 c3a C 0.000
|
||||
C537 2.553845478 0.852656636 48.034001260 XXXX 1 c3a C 0.000
|
||||
C538 2.061040178 0.951143231 49.369281639 XXXX 1 c3a C 0.000
|
||||
C539 2.953793820 0.811062340 50.472339343 XXXX 1 c3a C 0.000
|
||||
C540 0.349328026 1.771487625 50.936784692 XXXX 1 c3a C 0.000
|
||||
C541 1.119290537 1.298423724 52.039842397 XXXX 1 c3a C 0.000
|
||||
C542 7.610150611 7.727246815 23.766731765 XXXX 1 c3a C 0.000
|
||||
C543 8.042120737 6.288477206 27.772572901 XXXX 1 c3a C 0.000
|
||||
C544 7.836756241 7.168509675 28.875630606 XXXX 1 c3a C 0.000
|
||||
C545 7.971222457 6.684282961 30.210910985 XXXX 1 c3a C 0.000
|
||||
C546 7.693416029 7.544198835 31.313968689 XXXX 1 c3a C 0.000
|
||||
C547 8.011469160 4.786572863 31.778414038 XXXX 1 c3a C 0.000
|
||||
C548 8.086227393 5.687152081 32.881471742 XXXX 1 c3a C 0.000
|
||||
C549 8.065522714 5.185028600 34.216752121 XXXX 1 c3a C 0.000
|
||||
C550 8.065161598 6.088705308 35.319809826 XXXX 1 c3a C 0.000
|
||||
C551 7.521156984 3.366625629 35.784255175 XXXX 1 c3a C 0.000
|
||||
C552 7.868815907 4.200750916 36.887312879 XXXX 1 c3a C 0.000
|
||||
C553 7.694940515 3.729238433 38.222593258 XXXX 1 c3a C 0.000
|
||||
C554 7.972059597 4.589376060 39.325650962 XXXX 1 c3a C 0.000
|
||||
C555 6.618550940 2.165809862 39.790096312 XXXX 1 c3a C 0.000
|
||||
C556 7.205524876 2.852900337 40.893154016 XXXX 1 c3a C 0.000
|
||||
C557 6.895276047 2.457549433 42.228434395 XXXX 1 c3a C 0.000
|
||||
C558 7.423104168 3.191054168 43.331492099 XXXX 1 c3a C 0.000
|
||||
C559 5.390847510 1.300130670 43.795937448 XXXX 1 c3a C 0.000
|
||||
C560 6.160431695 1.773809785 44.898995153 XXXX 1 c3a C 0.000
|
||||
C561 5.743781094 1.492813433 46.234275532 XXXX 1 c3a C 0.000
|
||||
C562 6.471327287 2.028824868 47.337333236 XXXX 1 c3a C 0.000
|
||||
C563 3.956649290 0.853217207 47.801778585 XXXX 1 c3a C 0.000
|
||||
C564 4.834497852 1.067725073 48.904836290 XXXX 1 c3a C 0.000
|
||||
C565 4.351696115 0.928228995 50.240116668 XXXX 1 c3a C 0.000
|
||||
C566 5.208675598 1.214965613 51.343174373 XXXX 1 c3a C 0.000
|
||||
C567 2.454507359 0.868243660 51.807619722 XXXX 1 c3a C 0.000
|
||||
C568 7.867668205 7.072825466 32.649249068 XXXX 1 c3a C 0.000
|
||||
C569 7.519342748 7.906672634 33.752306772 XXXX 1 c3a C 0.000
|
||||
C570 7.732174757 7.451415333 35.087587151 XXXX 1 c3a C 0.000
|
||||
C571 8.086267575 5.586598535 36.655090205 XXXX 1 c3a C 0.000
|
||||
C572 8.010789610 6.487117718 37.758147909 XXXX 1 c3a C 0.000
|
||||
C573 8.073560151 5.988503105 39.093428288 XXXX 1 c3a C 0.000
|
||||
C574 7.923487776 6.879631605 40.196485992 XXXX 1 c3a C 0.000
|
||||
C575 7.837980426 4.105042033 40.660931341 XXXX 1 c3a C 0.000
|
||||
C576 8.042641521 4.985238351 41.763989046 XXXX 1 c3a C 0.000
|
||||
C577 7.949286631 4.491435214 43.099269425 XXXX 1 c3a C 0.000
|
||||
C578 8.080073128 5.385597736 44.202327129 XXXX 1 c3a C 0.000
|
||||
C579 7.146792601 2.771282097 44.666772478 XXXX 1 c3a C 0.000
|
||||
C580 7.611821419 3.546123965 45.769830182 XXXX 1 c3a C 0.000
|
||||
C581 7.371359671 3.104836280 47.105110561 XXXX 1 c3a C 0.000
|
||||
C582 7.770370378 3.915652028 48.208168266 XXXX 1 c3a C 0.000
|
||||
C583 6.079476472 1.714166939 48.672613615 XXXX 1 c3a C 0.000
|
||||
C584 6.759948789 2.308800565 49.775671319 XXXX 1 c3a C 0.000
|
||||
C585 6.395610049 1.962659038 51.110951698 XXXX 1 c3a C 0.000
|
||||
C586 7.024298438 2.611798955 52.214009402 XXXX 1 c3a C 0.000
|
||||
C587 7.565679963 7.817432061 37.525925234 XXXX 1 c3a C 0.000
|
||||
C588 8.027488402 6.387960431 41.531766371 XXXX 1 c3a C 0.000
|
||||
C589 7.803860378 7.263530091 42.634824075 XXXX 1 c3a C 0.000
|
||||
C590 7.948371222 6.782205575 43.970104454 XXXX 1 c3a C 0.000
|
||||
C591 7.652735444 7.636155930 45.073162159 XXXX 1 c3a C 0.000
|
||||
C592 8.028088699 4.885743464 45.537607508 XXXX 1 c3a C 0.000
|
||||
C593 8.084095329 5.787683029 46.640665212 XXXX 1 c3a C 0.000
|
||||
C594 8.073841181 5.285237484 47.975945591 XXXX 1 c3a C 0.000
|
||||
C595 8.054680281 6.188711104 49.079003295 XXXX 1 c3a C 0.000
|
||||
C596 7.567422862 3.455903206 49.543448645 XXXX 1 c3a C 0.000
|
||||
C597 7.897653612 4.297080580 50.646506349 XXXX 1 c3a C 0.000
|
||||
C598 7.733625077 3.822052882 51.981786728 XXXX 1 c3a C 0.000
|
||||
C599 7.836756241 7.168509675 46.408442538 XXXX 1 c3a C 0.000
|
||||
C600 7.471159023 7.994929905 47.511500242 XXXX 1 c3a C 0.000
|
||||
C601 7.693416029 7.544198835 48.846780621 XXXX 1 c3a C 0.000
|
||||
C602 8.086227393 5.687152081 50.414283674 XXXX 1 c3a C 0.000
|
||||
C603 7.992031588 6.585906148 51.517341379 XXXX 1 c3a C 0.000
|
||||
C604 7.519342748 7.906672634 51.285118704 XXXX 1 c3a C 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,632 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule Chiralnanotube_9_5_
|
||||
|
||||
XXXX_1:C1 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5
|
||||
XXXX_1:C2 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5
|
||||
XXXX_1:C3 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5
|
||||
XXXX_1:C4 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5
|
||||
XXXX_1:C5 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5
|
||||
XXXX_1:C6 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5
|
||||
XXXX_1:C7 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5
|
||||
XXXX_1:C8 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5
|
||||
XXXX_1:C9 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5
|
||||
XXXX_1:C10 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5
|
||||
XXXX_1:C11 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5
|
||||
XXXX_1:C12 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5
|
||||
XXXX_1:C13 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5
|
||||
XXXX_1:C14 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5
|
||||
XXXX_1:C15 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5
|
||||
XXXX_1:C16 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5
|
||||
XXXX_1:C17 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C16/1.5 C18/1.5 C32/1.5
|
||||
XXXX_1:C18 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C17/1.5 C9/1.5 C19/1.5
|
||||
XXXX_1:C19 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C18/1.5 C34/1.5 C36/1.5
|
||||
XXXX_1:C20 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C9/1.5 C10/1.5 C21/1.5
|
||||
XXXX_1:C21 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C22/1.5 C36/1.5
|
||||
XXXX_1:C22 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C11/1.5 C21/1.5 C23/1.5
|
||||
XXXX_1:C23 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C38/1.5 C40/1.5
|
||||
XXXX_1:C24 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C40/1.5 C469/1.5
|
||||
XXXX_1:C25 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C26/1.5 C471/1.5
|
||||
XXXX_1:C26 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C42/1.5 C44/1.5
|
||||
XXXX_1:C27 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C52/1.5 C421%00-1#1/1.5
|
||||
XXXX_1:C28 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C13/1.5 C29/1.5 C368%00-1#1/1.5
|
||||
XXXX_1:C29 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C28/1.5 C30/1.5 C52/1.5
|
||||
XXXX_1:C30 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C29/1.5 C31/1.5
|
||||
XXXX_1:C31 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C30/1.5 C54/1.5 C56/1.5
|
||||
XXXX_1:C32 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C17/1.5 C33/1.5
|
||||
XXXX_1:C33 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C32/1.5 C34/1.5 C56/1.5
|
||||
XXXX_1:C34 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C19/1.5 C33/1.5 C35/1.5
|
||||
XXXX_1:C35 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C34/1.5 C58/1.5 C60/1.5
|
||||
XXXX_1:C36 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C21/1.5 C19/1.5 C37/1.5
|
||||
XXXX_1:C37 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C36/1.5 C38/1.5 C60/1.5
|
||||
XXXX_1:C38 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C23/1.5 C37/1.5 C39/1.5
|
||||
XXXX_1:C39 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C38/1.5 C62/1.5 C64/1.5
|
||||
XXXX_1:C40 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C23/1.5 C41/1.5
|
||||
XXXX_1:C41 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C40/1.5 C42/1.5 C64/1.5
|
||||
XXXX_1:C42 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C26/1.5 C43/1.5
|
||||
XXXX_1:C43 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C42/1.5 C66/1.5 C68/1.5
|
||||
XXXX_1:C44 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C26/1.5 C45/1.5 C473/1.5
|
||||
XXXX_1:C45 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C46/1.5 C68/1.5
|
||||
XXXX_1:C46 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C47/1.5 C510/1.5
|
||||
XXXX_1:C47 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C70/1.5 C72/1.5
|
||||
XXXX_1:C48 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C511/1.5 C542/1.5
|
||||
XXXX_1:C49 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C76/1.5 C542/1.5
|
||||
XXXX_1:C50 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C27/1.5 C51/1.5 C420%00-1#1/1.5
|
||||
XXXX_1:C51 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C81/1.5 C83/1.5
|
||||
XXXX_1:C52 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C29/1.5 C27/1.5 C53/1.5
|
||||
XXXX_1:C53 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C52/1.5 C54/1.5 C83/1.5
|
||||
XXXX_1:C54 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C31/1.5 C53/1.5 C55/1.5
|
||||
XXXX_1:C55 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C54/1.5 C85/1.5 C87/1.5
|
||||
XXXX_1:C56 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C33/1.5 C31/1.5 C57/1.5
|
||||
XXXX_1:C57 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C56/1.5 C58/1.5 C87/1.5
|
||||
XXXX_1:C58 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C57/1.5 C35/1.5 C59/1.5
|
||||
XXXX_1:C59 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C58/1.5 C89/1.5 C91/1.5
|
||||
XXXX_1:C60 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C37/1.5 C35/1.5 C61/1.5
|
||||
XXXX_1:C61 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C60/1.5 C62/1.5 C91/1.5
|
||||
XXXX_1:C62 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C39/1.5 C61/1.5 C63/1.5
|
||||
XXXX_1:C63 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C62/1.5 C93/1.5 C95/1.5
|
||||
XXXX_1:C64 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C39/1.5 C65/1.5
|
||||
XXXX_1:C65 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C64/1.5 C66/1.5 C95/1.5
|
||||
XXXX_1:C66 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C43/1.5 C65/1.5 C67/1.5
|
||||
XXXX_1:C67 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C66/1.5 C97/1.5 C99/1.5
|
||||
XXXX_1:C68 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C43/1.5 C69/1.5
|
||||
XXXX_1:C69 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C68/1.5 C70/1.5 C99/1.5
|
||||
XXXX_1:C70 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C47/1.5 C69/1.5 C71/1.5
|
||||
XXXX_1:C71 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C70/1.5 C101/1.5 C103/1.5
|
||||
XXXX_1:C72 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C47/1.5 C73/1.5
|
||||
XXXX_1:C73 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C74/1.5 C103/1.5
|
||||
XXXX_1:C74 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C49/1.5 C75/1.5
|
||||
XXXX_1:C75 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C105/1.5 C107/1.5
|
||||
XXXX_1:C76 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C49/1.5 C77/1.5 C515/1.5
|
||||
XXXX_1:C77 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C78/1.5 C107/1.5
|
||||
XXXX_1:C78 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C79/1.5 C544/1.5
|
||||
XXXX_1:C79 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C109/1.5 C111/1.5
|
||||
XXXX_1:C80 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C467%00-1#1/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C81 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80/1.5 C51/1.5 C82/1.5
|
||||
XXXX_1:C82 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C118/1.5 C120/1.5
|
||||
XXXX_1:C83 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C53/1.5 C51/1.5 C84/1.5
|
||||
XXXX_1:C84 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C83/1.5 C85/1.5 C120/1.5
|
||||
XXXX_1:C85 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C84/1.5 C86/1.5
|
||||
XXXX_1:C86 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C85/1.5 C122/1.5 C124/1.5
|
||||
XXXX_1:C87 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C57/1.5 C88/1.5
|
||||
XXXX_1:C88 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C87/1.5 C89/1.5 C124/1.5
|
||||
XXXX_1:C89 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C59/1.5 C88/1.5 C90/1.5
|
||||
XXXX_1:C90 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C89/1.5 C126/1.5 C128/1.5
|
||||
XXXX_1:C91 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C61/1.5 C59/1.5 C92/1.5
|
||||
XXXX_1:C92 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C91/1.5 C93/1.5 C128/1.5
|
||||
XXXX_1:C93 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C63/1.5 C92/1.5 C94/1.5
|
||||
XXXX_1:C94 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C93/1.5 C130/1.5 C132/1.5
|
||||
XXXX_1:C95 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C65/1.5 C63/1.5 C96/1.5
|
||||
XXXX_1:C96 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C95/1.5 C97/1.5 C132/1.5
|
||||
XXXX_1:C97 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C96/1.5 C67/1.5 C98/1.5
|
||||
XXXX_1:C98 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C97/1.5 C134/1.5 C136/1.5
|
||||
XXXX_1:C99 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C67/1.5 C69/1.5 C100/1.5
|
||||
XXXX_1:C100 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C99/1.5 C101/1.5 C136/1.5
|
||||
XXXX_1:C101 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C71/1.5 C100/1.5 C102/1.5
|
||||
XXXX_1:C102 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C101/1.5 C138/1.5 C140/1.5
|
||||
XXXX_1:C103 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C71/1.5 C104/1.5
|
||||
XXXX_1:C104 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C103/1.5 C105/1.5 C140/1.5
|
||||
XXXX_1:C105 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C75/1.5 C104/1.5 C106/1.5
|
||||
XXXX_1:C106 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C105/1.5 C142/1.5 C144/1.5
|
||||
XXXX_1:C107 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C75/1.5 C108/1.5
|
||||
XXXX_1:C108 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C107/1.5 C109/1.5 C144/1.5
|
||||
XXXX_1:C109 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C108/1.5 C110/1.5
|
||||
XXXX_1:C110 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C109/1.5 C146/1.5 C148/1.5
|
||||
XXXX_1:C111 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C112/1.5 C546/1.5
|
||||
XXXX_1:C112 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C111/1.5 C113/1.5 C148/1.5
|
||||
XXXX_1:C113 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C114/1.5 C569/1.5
|
||||
XXXX_1:C114 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C150/1.5 C152/1.5
|
||||
XXXX_1:C115 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C570/1.5 C587/1.5
|
||||
XXXX_1:C116 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C156/1.5 C587/1.5
|
||||
XXXX_1:C117 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C161/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C118 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C82/1.5 C117/1.5 C119/1.5
|
||||
XXXX_1:C119 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C163/1.5 C165/1.5
|
||||
XXXX_1:C120 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C84/1.5 C82/1.5 C121/1.5
|
||||
XXXX_1:C121 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C120/1.5 C122/1.5 C165/1.5
|
||||
XXXX_1:C122 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C86/1.5 C121/1.5 C123/1.5
|
||||
XXXX_1:C123 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C122/1.5 C167/1.5 C169/1.5
|
||||
XXXX_1:C124 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C88/1.5 C86/1.5 C125/1.5
|
||||
XXXX_1:C125 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C124/1.5 C126/1.5 C169/1.5
|
||||
XXXX_1:C126 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C90/1.5 C125/1.5 C127/1.5
|
||||
XXXX_1:C127 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C126/1.5 C171/1.5 C173/1.5
|
||||
XXXX_1:C128 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C92/1.5 C90/1.5 C129/1.5
|
||||
XXXX_1:C129 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C128/1.5 C130/1.5 C173/1.5
|
||||
XXXX_1:C130 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C129/1.5 C131/1.5
|
||||
XXXX_1:C131 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C130/1.5 C175/1.5 C177/1.5
|
||||
XXXX_1:C132 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C96/1.5 C133/1.5
|
||||
XXXX_1:C133 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C132/1.5 C134/1.5 C177/1.5
|
||||
XXXX_1:C134 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C98/1.5 C133/1.5 C135/1.5
|
||||
XXXX_1:C135 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C134/1.5 C179/1.5 C181/1.5
|
||||
XXXX_1:C136 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C100/1.5 C98/1.5 C137/1.5
|
||||
XXXX_1:C137 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C136/1.5 C138/1.5 C181/1.5
|
||||
XXXX_1:C138 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C102/1.5 C137/1.5 C139/1.5
|
||||
XXXX_1:C139 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C138/1.5 C183/1.5 C185/1.5
|
||||
XXXX_1:C140 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C104/1.5 C102/1.5 C141/1.5
|
||||
XXXX_1:C141 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C140/1.5 C142/1.5 C185/1.5
|
||||
XXXX_1:C142 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C106/1.5 C143/1.5
|
||||
XXXX_1:C143 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C142/1.5 C187/1.5 C189/1.5
|
||||
XXXX_1:C144 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C106/1.5 C108/1.5 C145/1.5
|
||||
XXXX_1:C145 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C144/1.5 C146/1.5 C189/1.5
|
||||
XXXX_1:C146 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C110/1.5 C145/1.5 C147/1.5
|
||||
XXXX_1:C147 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C146/1.5 C191/1.5 C193/1.5
|
||||
XXXX_1:C148 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C110/1.5 C149/1.5
|
||||
XXXX_1:C149 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C148/1.5 C150/1.5 C193/1.5
|
||||
XXXX_1:C150 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C114/1.5 C149/1.5 C151/1.5
|
||||
XXXX_1:C151 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C150/1.5 C195/1.5 C197/1.5
|
||||
XXXX_1:C152 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C115/1.5 C114/1.5 C153/1.5
|
||||
XXXX_1:C153 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C154/1.5 C197/1.5
|
||||
XXXX_1:C154 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C153/1.5 C155/1.5
|
||||
XXXX_1:C155 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C199/1.5 C201/1.5
|
||||
XXXX_1:C156 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C157/1.5 C574/1.5
|
||||
XXXX_1:C157 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C158/1.5 C201/1.5
|
||||
XXXX_1:C158 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C159/1.5 C589/1.5
|
||||
XXXX_1:C159 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C203/1.5 C205/1.5
|
||||
XXXX_1:C160 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C213/1.5 C567%00-1#1/1.5
|
||||
XXXX_1:C161 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C117/1.5 C162/1.5 C541%00-1#1/1.5
|
||||
XXXX_1:C162 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C161/1.5 C163/1.5 C213/1.5
|
||||
XXXX_1:C163 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C162/1.5 C119/1.5 C164/1.5
|
||||
XXXX_1:C164 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C163/1.5 C215/1.5 C217/1.5
|
||||
XXXX_1:C165 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C121/1.5 C119/1.5 C166/1.5
|
||||
XXXX_1:C166 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C165/1.5 C167/1.5 C217/1.5
|
||||
XXXX_1:C167 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C166/1.5 C168/1.5
|
||||
XXXX_1:C168 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C167/1.5 C219/1.5 C221/1.5
|
||||
XXXX_1:C169 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C125/1.5 C170/1.5
|
||||
XXXX_1:C170 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C169/1.5 C171/1.5 C221/1.5
|
||||
XXXX_1:C171 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C127/1.5 C170/1.5 C172/1.5
|
||||
XXXX_1:C172 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C171/1.5 C223/1.5 C225/1.5
|
||||
XXXX_1:C173 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C129/1.5 C127/1.5 C174/1.5
|
||||
XXXX_1:C174 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C173/1.5 C175/1.5 C225/1.5
|
||||
XXXX_1:C175 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C131/1.5 C174/1.5 C176/1.5
|
||||
XXXX_1:C176 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C175/1.5 C227/1.5 C229/1.5
|
||||
XXXX_1:C177 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C133/1.5 C131/1.5 C178/1.5
|
||||
XXXX_1:C178 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C177/1.5 C179/1.5 C229/1.5
|
||||
XXXX_1:C179 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C178/1.5 C135/1.5 C180/1.5
|
||||
XXXX_1:C180 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C179/1.5 C231/1.5 C233/1.5
|
||||
XXXX_1:C181 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C137/1.5 C135/1.5 C182/1.5
|
||||
XXXX_1:C182 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C181/1.5 C183/1.5 C233/1.5
|
||||
XXXX_1:C183 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C139/1.5 C182/1.5 C184/1.5
|
||||
XXXX_1:C184 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C183/1.5 C235/1.5 C237/1.5
|
||||
XXXX_1:C185 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C139/1.5 C186/1.5
|
||||
XXXX_1:C186 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C185/1.5 C187/1.5 C237/1.5
|
||||
XXXX_1:C187 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C143/1.5 C186/1.5 C188/1.5
|
||||
XXXX_1:C188 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C187/1.5 C239/1.5 C241/1.5
|
||||
XXXX_1:C189 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C145/1.5 C143/1.5 C190/1.5
|
||||
XXXX_1:C190 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C189/1.5 C191/1.5 C241/1.5
|
||||
XXXX_1:C191 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C147/1.5 C190/1.5 C192/1.5
|
||||
XXXX_1:C192 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C191/1.5 C243/1.5 C245/1.5
|
||||
XXXX_1:C193 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C149/1.5 C147/1.5 C194/1.5
|
||||
XXXX_1:C194 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C193/1.5 C195/1.5 C245/1.5
|
||||
XXXX_1:C195 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C151/1.5 C196/1.5
|
||||
XXXX_1:C196 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C195/1.5 C247/1.5 C249/1.5
|
||||
XXXX_1:C197 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C153/1.5 C151/1.5 C198/1.5
|
||||
XXXX_1:C198 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C197/1.5 C199/1.5 C249/1.5
|
||||
XXXX_1:C199 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C155/1.5 C198/1.5 C200/1.5
|
||||
XXXX_1:C200 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C199/1.5 C251/1.5 C253/1.5
|
||||
XXXX_1:C201 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C155/1.5 C202/1.5
|
||||
XXXX_1:C202 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C201/1.5 C203/1.5 C253/1.5
|
||||
XXXX_1:C203 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C202/1.5 C204/1.5
|
||||
XXXX_1:C204 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C203/1.5 C255/1.5 C257/1.5
|
||||
XXXX_1:C205 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C206/1.5 C591/1.5
|
||||
XXXX_1:C206 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C207/1.5 C257/1.5
|
||||
XXXX_1:C207 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C206/1.5 C208/1.5 C600/1.5
|
||||
XXXX_1:C208 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C207/1.5 C259/1.5 C261/1.5
|
||||
XXXX_1:C209 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C601/1.5 C604/1.5
|
||||
XXXX_1:C210 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1%001#1/1.5 C263/1.5 C604/1.5
|
||||
XXXX_1:C211 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C212/1.5 C566%00-1#1/1.5
|
||||
XXXX_1:C212 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C264/1.5 C266/1.5
|
||||
XXXX_1:C213 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C162/1.5 C214/1.5
|
||||
XXXX_1:C214 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C213/1.5 C215/1.5 C266/1.5
|
||||
XXXX_1:C215 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C164/1.5 C214/1.5 C216/1.5
|
||||
XXXX_1:C216 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C215/1.5 C268/1.5 C270/1.5
|
||||
XXXX_1:C217 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C166/1.5 C164/1.5 C218/1.5
|
||||
XXXX_1:C218 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C217/1.5 C219/1.5 C270/1.5
|
||||
XXXX_1:C219 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C168/1.5 C218/1.5 C220/1.5
|
||||
XXXX_1:C220 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C219/1.5 C272/1.5 C274/1.5
|
||||
XXXX_1:C221 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C170/1.5 C168/1.5 C222/1.5
|
||||
XXXX_1:C222 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C221/1.5 C223/1.5 C274/1.5
|
||||
XXXX_1:C223 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C222/1.5 C172/1.5 C224/1.5
|
||||
XXXX_1:C224 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C223/1.5 C276/1.5 C278/1.5
|
||||
XXXX_1:C225 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C174/1.5 C172/1.5 C226/1.5
|
||||
XXXX_1:C226 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C225/1.5 C227/1.5 C278/1.5
|
||||
XXXX_1:C227 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C226/1.5 C228/1.5
|
||||
XXXX_1:C228 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C227/1.5 C280/1.5 C282/1.5
|
||||
XXXX_1:C229 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C178/1.5 C230/1.5
|
||||
XXXX_1:C230 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C229/1.5 C231/1.5 C282/1.5
|
||||
XXXX_1:C231 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C180/1.5 C230/1.5 C232/1.5
|
||||
XXXX_1:C232 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C231/1.5 C284/1.5 C286/1.5
|
||||
XXXX_1:C233 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C182/1.5 C180/1.5 C234/1.5
|
||||
XXXX_1:C234 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C233/1.5 C235/1.5 C286/1.5
|
||||
XXXX_1:C235 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C184/1.5 C234/1.5 C236/1.5
|
||||
XXXX_1:C236 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C235/1.5 C288/1.5 C290/1.5
|
||||
XXXX_1:C237 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C186/1.5 C184/1.5 C238/1.5
|
||||
XXXX_1:C238 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C237/1.5 C239/1.5 C290/1.5
|
||||
XXXX_1:C239 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C238/1.5 C188/1.5 C240/1.5
|
||||
XXXX_1:C240 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C239/1.5 C292/1.5 C294/1.5
|
||||
XXXX_1:C241 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C188/1.5 C190/1.5 C242/1.5
|
||||
XXXX_1:C242 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C241/1.5 C243/1.5 C294/1.5
|
||||
XXXX_1:C243 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C192/1.5 C242/1.5 C244/1.5
|
||||
XXXX_1:C244 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C243/1.5 C296/1.5 C298/1.5
|
||||
XXXX_1:C245 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C192/1.5 C246/1.5
|
||||
XXXX_1:C246 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C245/1.5 C247/1.5 C298/1.5
|
||||
XXXX_1:C247 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C196/1.5 C246/1.5 C248/1.5
|
||||
XXXX_1:C248 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C247/1.5 C300/1.5 C302/1.5
|
||||
XXXX_1:C249 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C198/1.5 C196/1.5 C250/1.5
|
||||
XXXX_1:C250 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C249/1.5 C251/1.5 C302/1.5
|
||||
XXXX_1:C251 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C200/1.5 C250/1.5 C252/1.5
|
||||
XXXX_1:C252 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C251/1.5 C304/1.5 C306/1.5
|
||||
XXXX_1:C253 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C202/1.5 C200/1.5 C254/1.5
|
||||
XXXX_1:C254 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C253/1.5 C255/1.5 C306/1.5
|
||||
XXXX_1:C255 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C204/1.5 C256/1.5
|
||||
XXXX_1:C256 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C255/1.5 C308/1.5 C310/1.5
|
||||
XXXX_1:C257 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C204/1.5 C206/1.5 C258/1.5
|
||||
XXXX_1:C258 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C257/1.5 C259/1.5 C310/1.5
|
||||
XXXX_1:C259 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C208/1.5 C258/1.5 C260/1.5
|
||||
XXXX_1:C260 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C259/1.5 C312/1.5 C314/1.5
|
||||
XXXX_1:C261 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C208/1.5 C262/1.5
|
||||
XXXX_1:C262 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C263/1.5 C314/1.5
|
||||
XXXX_1:C263 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C210/1.5 C262/1.5 C3%001#1/1.5
|
||||
XXXX_1:C264 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C212/1.5 C265/1.5 C586%00-1#1/1.5
|
||||
XXXX_1:C265 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C264/1.5 C317/1.5 C319/1.5
|
||||
XXXX_1:C266 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C214/1.5 C212/1.5 C267/1.5
|
||||
XXXX_1:C267 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C266/1.5 C268/1.5 C319/1.5
|
||||
XXXX_1:C268 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C267/1.5 C216/1.5 C269/1.5
|
||||
XXXX_1:C269 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C268/1.5 C321/1.5 C323/1.5
|
||||
XXXX_1:C270 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C218/1.5 C216/1.5 C271/1.5
|
||||
XXXX_1:C271 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C270/1.5 C272/1.5 C323/1.5
|
||||
XXXX_1:C272 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C271/1.5 C273/1.5
|
||||
XXXX_1:C273 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C272/1.5 C325/1.5 C327/1.5
|
||||
XXXX_1:C274 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C222/1.5 C275/1.5
|
||||
XXXX_1:C275 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C274/1.5 C276/1.5 C327/1.5
|
||||
XXXX_1:C276 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C224/1.5 C275/1.5 C277/1.5
|
||||
XXXX_1:C277 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C276/1.5 C329/1.5 C331/1.5
|
||||
XXXX_1:C278 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C226/1.5 C224/1.5 C279/1.5
|
||||
XXXX_1:C279 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C278/1.5 C280/1.5 C331/1.5
|
||||
XXXX_1:C280 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C228/1.5 C279/1.5 C281/1.5
|
||||
XXXX_1:C281 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C280/1.5 C333/1.5 C335/1.5
|
||||
XXXX_1:C282 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C230/1.5 C228/1.5 C283/1.5
|
||||
XXXX_1:C283 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C282/1.5 C284/1.5 C335/1.5
|
||||
XXXX_1:C284 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C232/1.5 C283/1.5 C285/1.5
|
||||
XXXX_1:C285 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C284/1.5 C337/1.5 C339/1.5
|
||||
XXXX_1:C286 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C234/1.5 C232/1.5 C287/1.5
|
||||
XXXX_1:C287 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C286/1.5 C288/1.5 C339/1.5
|
||||
XXXX_1:C288 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C287/1.5 C289/1.5
|
||||
XXXX_1:C289 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C288/1.5 C341/1.5 C343/1.5
|
||||
XXXX_1:C290 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C238/1.5 C291/1.5
|
||||
XXXX_1:C291 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C290/1.5 C292/1.5 C343/1.5
|
||||
XXXX_1:C292 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C240/1.5 C291/1.5 C293/1.5
|
||||
XXXX_1:C293 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C292/1.5 C345/1.5 C347/1.5
|
||||
XXXX_1:C294 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C242/1.5 C240/1.5 C295/1.5
|
||||
XXXX_1:C295 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C294/1.5 C296/1.5 C347/1.5
|
||||
XXXX_1:C296 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C244/1.5 C295/1.5 C297/1.5
|
||||
XXXX_1:C297 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C296/1.5 C349/1.5 C351/1.5
|
||||
XXXX_1:C298 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C246/1.5 C244/1.5 C299/1.5
|
||||
XXXX_1:C299 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C298/1.5 C300/1.5 C351/1.5
|
||||
XXXX_1:C300 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C248/1.5 C301/1.5
|
||||
XXXX_1:C301 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C300/1.5 C353/1.5 C355/1.5
|
||||
XXXX_1:C302 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C248/1.5 C250/1.5 C303/1.5
|
||||
XXXX_1:C303 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C302/1.5 C304/1.5 C355/1.5
|
||||
XXXX_1:C304 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C252/1.5 C303/1.5 C305/1.5
|
||||
XXXX_1:C305 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C304/1.5 C357/1.5 C359/1.5
|
||||
XXXX_1:C306 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C252/1.5 C307/1.5
|
||||
XXXX_1:C307 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C306/1.5 C308/1.5 C359/1.5
|
||||
XXXX_1:C308 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C256/1.5 C307/1.5 C309/1.5
|
||||
XXXX_1:C309 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C308/1.5 C361/1.5 C363/1.5
|
||||
XXXX_1:C310 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C258/1.5 C256/1.5 C311/1.5
|
||||
XXXX_1:C311 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C310/1.5 C312/1.5 C363/1.5
|
||||
XXXX_1:C312 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C260/1.5 C311/1.5 C313/1.5
|
||||
XXXX_1:C313 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C312/1.5 C365/1.5 C367/1.5
|
||||
XXXX_1:C314 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C262/1.5 C260/1.5 C315/1.5
|
||||
XXXX_1:C315 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12%001#1/1.5 C314/1.5 C367/1.5
|
||||
XXXX_1:C316 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C369/1.5 C598%00-1#1/1.5
|
||||
XXXX_1:C317 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C316/1.5 C318/1.5
|
||||
XXXX_1:C318 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C371/1.5 C373/1.5
|
||||
XXXX_1:C319 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C267/1.5 C320/1.5
|
||||
XXXX_1:C320 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C319/1.5 C321/1.5 C373/1.5
|
||||
XXXX_1:C321 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C269/1.5 C320/1.5 C322/1.5
|
||||
XXXX_1:C322 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C321/1.5 C375/1.5 C377/1.5
|
||||
XXXX_1:C323 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C271/1.5 C269/1.5 C324/1.5
|
||||
XXXX_1:C324 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C323/1.5 C325/1.5 C377/1.5
|
||||
XXXX_1:C325 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C273/1.5 C324/1.5 C326/1.5
|
||||
XXXX_1:C326 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C325/1.5 C379/1.5 C381/1.5
|
||||
XXXX_1:C327 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C275/1.5 C273/1.5 C328/1.5
|
||||
XXXX_1:C328 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C327/1.5 C329/1.5 C381/1.5
|
||||
XXXX_1:C329 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C328/1.5 C277/1.5 C330/1.5
|
||||
XXXX_1:C330 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C329/1.5 C383/1.5 C385/1.5
|
||||
XXXX_1:C331 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C279/1.5 C277/1.5 C332/1.5
|
||||
XXXX_1:C332 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C331/1.5 C333/1.5 C385/1.5
|
||||
XXXX_1:C333 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C332/1.5 C334/1.5
|
||||
XXXX_1:C334 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C333/1.5 C387/1.5 C389/1.5
|
||||
XXXX_1:C335 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C283/1.5 C336/1.5
|
||||
XXXX_1:C336 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C335/1.5 C337/1.5 C389/1.5
|
||||
XXXX_1:C337 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C285/1.5 C336/1.5 C338/1.5
|
||||
XXXX_1:C338 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C337/1.5 C391/1.5 C393/1.5
|
||||
XXXX_1:C339 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C287/1.5 C285/1.5 C340/1.5
|
||||
XXXX_1:C340 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C339/1.5 C341/1.5 C393/1.5
|
||||
XXXX_1:C341 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C289/1.5 C340/1.5 C342/1.5
|
||||
XXXX_1:C342 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C341/1.5 C395/1.5 C397/1.5
|
||||
XXXX_1:C343 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C291/1.5 C289/1.5 C344/1.5
|
||||
XXXX_1:C344 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C343/1.5 C345/1.5 C397/1.5
|
||||
XXXX_1:C345 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C344/1.5 C293/1.5 C346/1.5
|
||||
XXXX_1:C346 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C345/1.5 C399/1.5 C401/1.5
|
||||
XXXX_1:C347 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C295/1.5 C293/1.5 C348/1.5
|
||||
XXXX_1:C348 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C347/1.5 C349/1.5 C401/1.5
|
||||
XXXX_1:C349 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C297/1.5 C348/1.5 C350/1.5
|
||||
XXXX_1:C350 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C349/1.5 C403/1.5 C405/1.5
|
||||
XXXX_1:C351 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C297/1.5 C352/1.5
|
||||
XXXX_1:C352 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C351/1.5 C353/1.5 C405/1.5
|
||||
XXXX_1:C353 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C301/1.5 C352/1.5 C354/1.5
|
||||
XXXX_1:C354 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C353/1.5 C407/1.5 C409/1.5
|
||||
XXXX_1:C355 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C303/1.5 C301/1.5 C356/1.5
|
||||
XXXX_1:C356 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C355/1.5 C357/1.5 C409/1.5
|
||||
XXXX_1:C357 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C305/1.5 C356/1.5 C358/1.5
|
||||
XXXX_1:C358 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C357/1.5 C411/1.5 C413/1.5
|
||||
XXXX_1:C359 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C307/1.5 C305/1.5 C360/1.5
|
||||
XXXX_1:C360 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C359/1.5 C361/1.5 C413/1.5
|
||||
XXXX_1:C361 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C309/1.5 C362/1.5
|
||||
XXXX_1:C362 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C361/1.5 C415/1.5 C417/1.5
|
||||
XXXX_1:C363 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C311/1.5 C309/1.5 C364/1.5
|
||||
XXXX_1:C364 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C363/1.5 C365/1.5 C417/1.5
|
||||
XXXX_1:C365 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C313/1.5 C364/1.5 C366/1.5
|
||||
XXXX_1:C366 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C365/1.5 C419/1.5 C421/1.5
|
||||
XXXX_1:C367 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C315/1.5 C313/1.5 C368/1.5
|
||||
XXXX_1:C368 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C367/1.5 C28%001#1/1.5 C421/1.5
|
||||
XXXX_1:C369 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C316/1.5 C370/1.5 C603%00-1#1/1.5
|
||||
XXXX_1:C370 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C369/1.5 C371/1.5
|
||||
XXXX_1:C371 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C318/1.5 C370/1.5 C372/1.5
|
||||
XXXX_1:C372 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C371/1.5 C422/1.5
|
||||
XXXX_1:C373 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C320/1.5 C318/1.5 C374/1.5
|
||||
XXXX_1:C374 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C373/1.5 C375/1.5 C422/1.5
|
||||
XXXX_1:C375 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C374/1.5 C322/1.5 C376/1.5
|
||||
XXXX_1:C376 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C375/1.5 C424/1.5 C425/1.5
|
||||
XXXX_1:C377 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C324/1.5 C322/1.5 C378/1.5
|
||||
XXXX_1:C378 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C377/1.5 C379/1.5 C425/1.5
|
||||
XXXX_1:C379 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C378/1.5 C380/1.5
|
||||
XXXX_1:C380 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C379/1.5 C427/1.5 C429/1.5
|
||||
XXXX_1:C381 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C328/1.5 C382/1.5
|
||||
XXXX_1:C382 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C381/1.5 C383/1.5 C429/1.5
|
||||
XXXX_1:C383 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C330/1.5 C382/1.5 C384/1.5
|
||||
XXXX_1:C384 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C383/1.5 C431/1.5 C433/1.5
|
||||
XXXX_1:C385 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C332/1.5 C330/1.5 C386/1.5
|
||||
XXXX_1:C386 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C385/1.5 C387/1.5 C433/1.5
|
||||
XXXX_1:C387 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C334/1.5 C386/1.5 C388/1.5
|
||||
XXXX_1:C388 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C387/1.5 C435/1.5 C437/1.5
|
||||
XXXX_1:C389 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C336/1.5 C334/1.5 C390/1.5
|
||||
XXXX_1:C390 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C389/1.5 C391/1.5 C437/1.5
|
||||
XXXX_1:C391 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C390/1.5 C338/1.5 C392/1.5
|
||||
XXXX_1:C392 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C391/1.5 C439/1.5 C441/1.5
|
||||
XXXX_1:C393 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C340/1.5 C338/1.5 C394/1.5
|
||||
XXXX_1:C394 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C393/1.5 C395/1.5 C441/1.5
|
||||
XXXX_1:C395 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C394/1.5 C396/1.5
|
||||
XXXX_1:C396 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C395/1.5 C443/1.5 C445/1.5
|
||||
XXXX_1:C397 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C344/1.5 C398/1.5
|
||||
XXXX_1:C398 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C397/1.5 C399/1.5 C445/1.5
|
||||
XXXX_1:C399 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C346/1.5 C398/1.5 C400/1.5
|
||||
XXXX_1:C400 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C399/1.5 C447/1.5 C449/1.5
|
||||
XXXX_1:C401 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C348/1.5 C346/1.5 C402/1.5
|
||||
XXXX_1:C402 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C401/1.5 C403/1.5 C449/1.5
|
||||
XXXX_1:C403 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C350/1.5 C402/1.5 C404/1.5
|
||||
XXXX_1:C404 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C403/1.5 C451/1.5 C453/1.5
|
||||
XXXX_1:C405 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C352/1.5 C350/1.5 C406/1.5
|
||||
XXXX_1:C406 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C405/1.5 C407/1.5 C453/1.5
|
||||
XXXX_1:C407 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C406/1.5 C354/1.5 C408/1.5
|
||||
XXXX_1:C408 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C407/1.5 C455/1.5 C457/1.5
|
||||
XXXX_1:C409 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C354/1.5 C356/1.5 C410/1.5
|
||||
XXXX_1:C410 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C409/1.5 C411/1.5 C457/1.5
|
||||
XXXX_1:C411 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C358/1.5 C410/1.5 C412/1.5
|
||||
XXXX_1:C412 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C411/1.5 C459/1.5 C461/1.5
|
||||
XXXX_1:C413 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C358/1.5 C414/1.5
|
||||
XXXX_1:C414 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C413/1.5 C415/1.5 C461/1.5
|
||||
XXXX_1:C415 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C362/1.5 C414/1.5 C416/1.5
|
||||
XXXX_1:C416 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C415/1.5 C463/1.5 C465/1.5
|
||||
XXXX_1:C417 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C364/1.5 C362/1.5 C418/1.5
|
||||
XXXX_1:C418 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C417/1.5 C419/1.5 C465/1.5
|
||||
XXXX_1:C419 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C366/1.5 C418/1.5 C420/1.5
|
||||
XXXX_1:C420 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C419/1.5 C50%001#1/1.5 C467/1.5
|
||||
XXXX_1:C421 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C368/1.5 C366/1.5 C27%001#1/1.5
|
||||
XXXX_1:C422 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C372/1.5 C374/1.5 C423/1.5
|
||||
XXXX_1:C423 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C422/1.5 C424/1.5
|
||||
XXXX_1:C424 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C10/1.5 C376/1.5 C423/1.5
|
||||
XXXX_1:C425 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C378/1.5 C376/1.5 C426/1.5
|
||||
XXXX_1:C426 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C425/1.5 C427/1.5 C468/1.5
|
||||
XXXX_1:C427 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C380/1.5 C426/1.5 C428/1.5
|
||||
XXXX_1:C428 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C427/1.5 C469/1.5 C470/1.5
|
||||
XXXX_1:C429 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C382/1.5 C380/1.5 C430/1.5
|
||||
XXXX_1:C430 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C429/1.5 C431/1.5 C470/1.5
|
||||
XXXX_1:C431 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C384/1.5 C430/1.5 C432/1.5
|
||||
XXXX_1:C432 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C431/1.5 C472/1.5 C474/1.5
|
||||
XXXX_1:C433 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C386/1.5 C384/1.5 C434/1.5
|
||||
XXXX_1:C434 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C433/1.5 C435/1.5 C474/1.5
|
||||
XXXX_1:C435 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C434/1.5 C436/1.5
|
||||
XXXX_1:C436 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C435/1.5 C476/1.5 C478/1.5
|
||||
XXXX_1:C437 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C390/1.5 C438/1.5
|
||||
XXXX_1:C438 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C437/1.5 C439/1.5 C478/1.5
|
||||
XXXX_1:C439 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C392/1.5 C438/1.5 C440/1.5
|
||||
XXXX_1:C440 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C439/1.5 C480/1.5 C482/1.5
|
||||
XXXX_1:C441 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C394/1.5 C392/1.5 C442/1.5
|
||||
XXXX_1:C442 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C441/1.5 C443/1.5 C482/1.5
|
||||
XXXX_1:C443 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C396/1.5 C442/1.5 C444/1.5
|
||||
XXXX_1:C444 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C443/1.5 C484/1.5 C486/1.5
|
||||
XXXX_1:C445 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C398/1.5 C396/1.5 C446/1.5
|
||||
XXXX_1:C446 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C445/1.5 C447/1.5 C486/1.5
|
||||
XXXX_1:C447 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C400/1.5 C446/1.5 C448/1.5
|
||||
XXXX_1:C448 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C447/1.5 C488/1.5 C490/1.5
|
||||
XXXX_1:C449 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C402/1.5 C400/1.5 C450/1.5
|
||||
XXXX_1:C450 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C449/1.5 C451/1.5 C490/1.5
|
||||
XXXX_1:C451 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C450/1.5 C452/1.5
|
||||
XXXX_1:C452 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C451/1.5 C492/1.5 C494/1.5
|
||||
XXXX_1:C453 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C406/1.5 C454/1.5
|
||||
XXXX_1:C454 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C453/1.5 C455/1.5 C494/1.5
|
||||
XXXX_1:C455 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C408/1.5 C454/1.5 C456/1.5
|
||||
XXXX_1:C456 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C455/1.5 C496/1.5 C498/1.5
|
||||
XXXX_1:C457 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C410/1.5 C408/1.5 C458/1.5
|
||||
XXXX_1:C458 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C457/1.5 C459/1.5 C498/1.5
|
||||
XXXX_1:C459 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C412/1.5 C458/1.5 C460/1.5
|
||||
XXXX_1:C460 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C459/1.5 C500/1.5 C502/1.5
|
||||
XXXX_1:C461 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C414/1.5 C412/1.5 C462/1.5
|
||||
XXXX_1:C462 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C461/1.5 C463/1.5 C502/1.5
|
||||
XXXX_1:C463 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C416/1.5 C464/1.5
|
||||
XXXX_1:C464 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C463/1.5 C504/1.5 C506/1.5
|
||||
XXXX_1:C465 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C416/1.5 C418/1.5 C466/1.5
|
||||
XXXX_1:C466 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C465/1.5 C467/1.5 C506/1.5
|
||||
XXXX_1:C467 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C420/1.5 C80%001#1/1.5 C466/1.5
|
||||
XXXX_1:C468 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C426/1.5 C10/1.5 C11/1.5
|
||||
XXXX_1:C469 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C24/1.5 C11/1.5
|
||||
XXXX_1:C470 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C430/1.5 C471/1.5
|
||||
XXXX_1:C471 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C470/1.5 C472/1.5
|
||||
XXXX_1:C472 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C432/1.5 C471/1.5 C473/1.5
|
||||
XXXX_1:C473 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C472/1.5 C509/1.5
|
||||
XXXX_1:C474 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C434/1.5 C432/1.5 C475/1.5
|
||||
XXXX_1:C475 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C474/1.5 C476/1.5 C509/1.5
|
||||
XXXX_1:C476 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C436/1.5 C475/1.5 C477/1.5
|
||||
XXXX_1:C477 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C476/1.5 C511/1.5 C512/1.5
|
||||
XXXX_1:C478 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C438/1.5 C436/1.5 C479/1.5
|
||||
XXXX_1:C479 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C478/1.5 C480/1.5 C512/1.5
|
||||
XXXX_1:C480 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C440/1.5 C479/1.5 C481/1.5
|
||||
XXXX_1:C481 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C480/1.5 C514/1.5 C516/1.5
|
||||
XXXX_1:C482 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C442/1.5 C440/1.5 C483/1.5
|
||||
XXXX_1:C483 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C482/1.5 C484/1.5 C516/1.5
|
||||
XXXX_1:C484 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C483/1.5 C485/1.5
|
||||
XXXX_1:C485 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C484/1.5 C518/1.5 C520/1.5
|
||||
XXXX_1:C486 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C446/1.5 C487/1.5
|
||||
XXXX_1:C487 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C486/1.5 C488/1.5 C520/1.5
|
||||
XXXX_1:C488 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C448/1.5 C487/1.5 C489/1.5
|
||||
XXXX_1:C489 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C488/1.5 C522/1.5 C524/1.5
|
||||
XXXX_1:C490 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C450/1.5 C448/1.5 C491/1.5
|
||||
XXXX_1:C491 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C490/1.5 C492/1.5 C524/1.5
|
||||
XXXX_1:C492 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C452/1.5 C491/1.5 C493/1.5
|
||||
XXXX_1:C493 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C492/1.5 C526/1.5 C528/1.5
|
||||
XXXX_1:C494 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C454/1.5 C452/1.5 C495/1.5
|
||||
XXXX_1:C495 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C494/1.5 C496/1.5 C528/1.5
|
||||
XXXX_1:C496 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C495/1.5 C456/1.5 C497/1.5
|
||||
XXXX_1:C497 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C496/1.5 C530/1.5 C532/1.5
|
||||
XXXX_1:C498 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C458/1.5 C456/1.5 C499/1.5
|
||||
XXXX_1:C499 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C498/1.5 C500/1.5 C532/1.5
|
||||
XXXX_1:C500 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C460/1.5 C499/1.5 C501/1.5
|
||||
XXXX_1:C501 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C500/1.5 C534/1.5 C536/1.5
|
||||
XXXX_1:C502 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C460/1.5 C503/1.5
|
||||
XXXX_1:C503 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C502/1.5 C504/1.5 C536/1.5
|
||||
XXXX_1:C504 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C464/1.5 C503/1.5 C505/1.5
|
||||
XXXX_1:C505 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C504/1.5 C538/1.5 C540/1.5
|
||||
XXXX_1:C506 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C466/1.5 C464/1.5 C507/1.5
|
||||
XXXX_1:C507 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C506/1.5 C508/1.5 C540/1.5
|
||||
XXXX_1:C508 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80%001#1/1.5 C507/1.5 C117%001#1/1.5
|
||||
XXXX_1:C509 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C475/1.5 C473/1.5 C510/1.5
|
||||
XXXX_1:C510 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C509/1.5 C511/1.5
|
||||
XXXX_1:C511 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C477/1.5 C510/1.5
|
||||
XXXX_1:C512 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C477/1.5 C479/1.5 C513/1.5
|
||||
XXXX_1:C513 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C512/1.5 C514/1.5 C542/1.5
|
||||
XXXX_1:C514 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C481/1.5 C513/1.5 C515/1.5
|
||||
XXXX_1:C515 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C514/1.5 C543/1.5
|
||||
XXXX_1:C516 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C483/1.5 C481/1.5 C517/1.5
|
||||
XXXX_1:C517 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C516/1.5 C518/1.5 C543/1.5
|
||||
XXXX_1:C518 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C485/1.5 C517/1.5 C519/1.5
|
||||
XXXX_1:C519 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C518/1.5 C545/1.5 C547/1.5
|
||||
XXXX_1:C520 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C487/1.5 C485/1.5 C521/1.5
|
||||
XXXX_1:C521 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C520/1.5 C522/1.5 C547/1.5
|
||||
XXXX_1:C522 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C521/1.5 C489/1.5 C523/1.5
|
||||
XXXX_1:C523 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C522/1.5 C549/1.5 C551/1.5
|
||||
XXXX_1:C524 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C491/1.5 C489/1.5 C525/1.5
|
||||
XXXX_1:C525 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C524/1.5 C526/1.5 C551/1.5
|
||||
XXXX_1:C526 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C525/1.5 C527/1.5
|
||||
XXXX_1:C527 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C526/1.5 C553/1.5 C555/1.5
|
||||
XXXX_1:C528 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C495/1.5 C529/1.5
|
||||
XXXX_1:C529 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C528/1.5 C530/1.5 C555/1.5
|
||||
XXXX_1:C530 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C497/1.5 C529/1.5 C531/1.5
|
||||
XXXX_1:C531 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C530/1.5 C557/1.5 C559/1.5
|
||||
XXXX_1:C532 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C499/1.5 C497/1.5 C533/1.5
|
||||
XXXX_1:C533 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C532/1.5 C534/1.5 C559/1.5
|
||||
XXXX_1:C534 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C501/1.5 C533/1.5 C535/1.5
|
||||
XXXX_1:C535 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C534/1.5 C561/1.5 C563/1.5
|
||||
XXXX_1:C536 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C503/1.5 C501/1.5 C537/1.5
|
||||
XXXX_1:C537 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C536/1.5 C538/1.5 C563/1.5
|
||||
XXXX_1:C538 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C537/1.5 C505/1.5 C539/1.5
|
||||
XXXX_1:C539 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C538/1.5 C565/1.5 C567/1.5
|
||||
XXXX_1:C540 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C505/1.5 C507/1.5 C541/1.5
|
||||
XXXX_1:C541 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C540/1.5 C161%001#1/1.5 C567/1.5
|
||||
XXXX_1:C542 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C513/1.5 C48/1.5 C49/1.5
|
||||
XXXX_1:C543 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C517/1.5 C515/1.5 C544/1.5
|
||||
XXXX_1:C544 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C543/1.5 C545/1.5
|
||||
XXXX_1:C545 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C544/1.5 C546/1.5
|
||||
XXXX_1:C546 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C545/1.5 C111/1.5 C568/1.5
|
||||
XXXX_1:C547 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C521/1.5 C548/1.5
|
||||
XXXX_1:C548 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C547/1.5 C549/1.5 C568/1.5
|
||||
XXXX_1:C549 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C523/1.5 C548/1.5 C550/1.5
|
||||
XXXX_1:C550 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C549/1.5 C570/1.5 C571/1.5
|
||||
XXXX_1:C551 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C525/1.5 C523/1.5 C552/1.5
|
||||
XXXX_1:C552 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C551/1.5 C553/1.5 C571/1.5
|
||||
XXXX_1:C553 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C527/1.5 C552/1.5 C554/1.5
|
||||
XXXX_1:C554 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C553/1.5 C573/1.5 C575/1.5
|
||||
XXXX_1:C555 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C529/1.5 C527/1.5 C556/1.5
|
||||
XXXX_1:C556 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C555/1.5 C557/1.5 C575/1.5
|
||||
XXXX_1:C557 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C556/1.5 C531/1.5 C558/1.5
|
||||
XXXX_1:C558 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C557/1.5 C577/1.5 C579/1.5
|
||||
XXXX_1:C559 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C533/1.5 C531/1.5 C560/1.5
|
||||
XXXX_1:C560 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C559/1.5 C561/1.5 C579/1.5
|
||||
XXXX_1:C561 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C560/1.5 C562/1.5
|
||||
XXXX_1:C562 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5
|
||||
XXXX_1:C563 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5
|
||||
XXXX_1:C564 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5
|
||||
XXXX_1:C565 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5
|
||||
XXXX_1:C566 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5
|
||||
XXXX_1:C567 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5
|
||||
XXXX_1:C568 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5
|
||||
XXXX_1:C569 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5
|
||||
XXXX_1:C570 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5
|
||||
XXXX_1:C571 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5
|
||||
XXXX_1:C572 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5
|
||||
XXXX_1:C573 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5
|
||||
XXXX_1:C574 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5
|
||||
XXXX_1:C575 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5
|
||||
XXXX_1:C576 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5
|
||||
XXXX_1:C577 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5
|
||||
XXXX_1:C578 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5
|
||||
XXXX_1:C579 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5
|
||||
XXXX_1:C580 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5
|
||||
XXXX_1:C581 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5
|
||||
XXXX_1:C582 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5
|
||||
XXXX_1:C583 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5
|
||||
XXXX_1:C584 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5
|
||||
XXXX_1:C585 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5
|
||||
XXXX_1:C586 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5
|
||||
XXXX_1:C587 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5
|
||||
XXXX_1:C588 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5
|
||||
XXXX_1:C589 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5
|
||||
XXXX_1:C590 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5
|
||||
XXXX_1:C591 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5
|
||||
XXXX_1:C592 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5
|
||||
XXXX_1:C593 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5
|
||||
XXXX_1:C594 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5
|
||||
XXXX_1:C595 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5
|
||||
XXXX_1:C596 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5
|
||||
XXXX_1:C597 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5
|
||||
XXXX_1:C598 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5
|
||||
XXXX_1:C599 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5
|
||||
XXXX_1:C600 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5
|
||||
XXXX_1:C601 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5
|
||||
XXXX_1:C602 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5
|
||||
XXXX_1:C603 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5
|
||||
XXXX_1:C604 C c3a ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,611 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Thu Mar 06 14:59:32 2014
|
||||
PBC 13.0133 13.0133 52.5984 90.0000 90.0000 120.0000 (P1)
|
||||
C1 7.315741288 8.253422122 1.125020992 XXXX 1 cp C 0.000
|
||||
C2 6.757289366 8.963888991 2.228078696 XXXX 1 cp C 0.000
|
||||
C3 5.205142462 10.056483794 0.660575642 XXXX 1 cp C 0.000
|
||||
C4 5.653718355 9.829908548 1.995856021 XXXX 1 cp C 0.000
|
||||
C5 4.830847159 10.203425238 3.098913726 XXXX 1 cp C 0.000
|
||||
C6 7.084020926 8.582047190 3.563359075 XXXX 1 cp C 0.000
|
||||
C7 6.468444196 9.243633927 4.666416779 XXXX 1 cp C 0.000
|
||||
C8 6.825785569 8.890273182 6.001697158 XXXX 1 cp C 0.000
|
||||
C9 6.157344892 9.498400457 7.104754862 XXXX 1 cp C 0.000
|
||||
C10 7.421149643 8.082165673 8.672257916 XXXX 1 cp C 0.000
|
||||
C11 7.203300164 8.420145504 11.110595999 XXXX 1 cp C 0.000
|
||||
C12 3.853186551 10.430748491 0.428352968 XXXX 1 cp C 0.000
|
||||
C13 2.949938599 10.458584802 1.531410672 XXXX 1 cp C 0.000
|
||||
C14 3.452459449 10.464013360 2.866691051 XXXX 1 cp C 0.000
|
||||
C15 2.550023628 10.416670875 3.969748755 XXXX 1 cp C 0.000
|
||||
C16 5.296704650 10.014921997 4.434194105 XXXX 1 cp C 0.000
|
||||
C17 4.445632740 10.318744852 5.537251809 XXXX 1 cp C 0.000
|
||||
C18 4.925547286 10.169618385 6.872532188 XXXX 1 cp C 0.000
|
||||
C19 4.052165559 10.401644422 7.975589892 XXXX 1 cp C 0.000
|
||||
C20 6.542822654 9.175966637 8.440035241 XXXX 1 cp C 0.000
|
||||
C21 5.826144802 9.726425153 9.543092946 XXXX 1 cp C 0.000
|
||||
C22 6.237090778 9.437150062 10.878373325 XXXX 1 cp C 0.000
|
||||
C23 5.477136406 9.926129688 11.981431029 XXXX 1 cp C 0.000
|
||||
C24 6.958110070 8.738846899 13.548934082 XXXX 1 cp C 0.000
|
||||
C25 7.260387938 8.337368675 14.884214461 XXXX 1 cp C 0.000
|
||||
C26 6.687276502 9.036063891 15.987272166 XXXX 1 cp C 0.000
|
||||
C27 -0.640119683 8.498605985 0.834742648 XXXX 1 cp C 0.000
|
||||
C28 1.577501988 10.168280482 1.299187998 XXXX 1 cp C 0.000
|
||||
C29 0.762891824 9.777074650 2.402245702 XXXX 1 cp C 0.000
|
||||
C30 1.206468378 10.013287508 3.737526081 XXXX 1 cp C 0.000
|
||||
C31 0.427196446 9.555721143 4.840583785 XXXX 1 cp C 0.000
|
||||
C32 3.050354070 10.463852676 5.305029134 XXXX 1 cp C 0.000
|
||||
C33 2.154976803 10.341659087 6.408086839 XXXX 1 cp C 0.000
|
||||
C34 2.649653682 10.430267551 7.743367218 XXXX 1 cp C 0.000
|
||||
C35 1.767532537 10.234068649 8.846424922 XXXX 1 cp C 0.000
|
||||
C36 4.542815316 10.292926945 9.310870271 XXXX 1 cp C 0.000
|
||||
C37 3.653169092 10.451550141 10.413927975 XXXX 1 cp C 0.000
|
||||
C38 4.151157911 10.383994167 11.749208354 XXXX 1 cp C 0.000
|
||||
C39 3.251405088 10.468116573 12.852266059 XXXX 1 cp C 0.000
|
||||
C40 5.910706135 9.672015611 13.316711408 XXXX 1 cp C 0.000
|
||||
C41 5.112735449 10.096131759 14.419769112 XXXX 1 cp C 0.000
|
||||
C42 5.565927874 9.878937609 15.755049491 XXXX 1 cp C 0.000
|
||||
C43 4.735464219 10.235254657 16.858107195 XXXX 1 cp C 0.000
|
||||
C44 7.021881092 8.661101970 17.322552545 XXXX 1 cp C 0.000
|
||||
C45 6.392674101 9.309739222 18.425610249 XXXX 1 cp C 0.000
|
||||
C46 6.757289366 8.963888991 19.760890628 XXXX 1 cp C 0.000
|
||||
C47 6.076342027 9.557978583 20.863948332 XXXX 1 cp C 0.000
|
||||
C48 7.369336256 8.168342179 22.431451386 XXXX 1 cp C 0.000
|
||||
C49 7.144502677 8.501716778 24.869789469 XXXX 1 cp C 0.000
|
||||
C50 -1.298487596 7.259892725 0.602519974 XXXX 1 cp C 0.000
|
||||
C51 -1.521415781 6.384144618 1.705577678 XXXX 1 cp C 0.000
|
||||
C52 -0.321713217 8.887416988 2.170023027 XXXX 1 cp C 0.000
|
||||
C53 -0.864686753 8.165051802 3.273080732 XXXX 1 cp C 0.000
|
||||
C54 -0.579702153 8.578984709 4.608361111 XXXX 1 cp C 0.000
|
||||
C55 -1.060749944 7.813984876 5.711418815 XXXX 1 cp C 0.000
|
||||
C56 0.849602653 9.827988788 6.175864164 XXXX 1 cp C 0.000
|
||||
C57 0.111062869 9.307229044 7.278921868 XXXX 1 cp C 0.000
|
||||
C58 0.509374944 9.613666909 8.614202247 XXXX 1 cp C 0.000
|
||||
C59 -0.183320712 9.033318350 9.717259952 XXXX 1 cp C 0.000
|
||||
C60 2.253131828 10.363490451 10.181705301 XXXX 1 cp C 0.000
|
||||
C61 1.390372617 10.094644275 11.284763005 XXXX 1 cp C 0.000
|
||||
C62 1.863533128 10.263983591 12.620043384 XXXX 1 cp C 0.000
|
||||
C63 1.026107644 9.924351024 13.723101088 XXXX 1 cp C 0.000
|
||||
C64 3.753286021 10.442189707 14.187546438 XXXX 1 cp C 0.000
|
||||
C65 2.849654452 10.451229051 15.290604142 XXXX 1 cp C 0.000
|
||||
C66 3.351953611 10.467110751 16.625884521 XXXX 1 cp C 0.000
|
||||
C67 2.450697997 10.401004464 17.728942225 XXXX 1 cp C 0.000
|
||||
C68 5.205142462 10.056483794 18.193387574 XXXX 1 cp C 0.000
|
||||
C69 4.347934088 10.342535409 19.296445279 XXXX 1 cp C 0.000
|
||||
C70 4.830847159 10.203425238 20.631725658 XXXX 1 cp C 0.000
|
||||
C71 3.952827440 10.417231446 21.734783362 XXXX 1 cp C 0.000
|
||||
C72 6.468444196 9.243633927 22.199228711 XXXX 1 cp C 0.000
|
||||
C73 5.740469847 9.779063726 23.302286415 XXXX 1 cp C 0.000
|
||||
C74 6.157344892 9.498400457 24.637566794 XXXX 1 cp C 0.000
|
||||
C75 5.387382381 9.971464358 25.740624499 XXXX 1 cp C 0.000
|
||||
C76 7.421149643 8.082165673 26.205069848 XXXX 1 cp C 0.000
|
||||
C77 6.892735463 8.815248326 27.308127552 XXXX 1 cp C 0.000
|
||||
C78 7.203300164 8.420145504 28.643407931 XXXX 1 cp C 0.000
|
||||
C79 6.615777283 9.106766641 29.746465635 XXXX 1 cp C 0.000
|
||||
C80 -1.441698304 4.487682507 0.138074625 XXXX 1 cp C 0.000
|
||||
C81 -1.535447819 4.981410876 1.473355003 XXXX 1 cp C 0.000
|
||||
C82 -1.330083323 4.101378407 2.576412708 XXXX 1 cp C 0.000
|
||||
C83 -1.417808139 6.875898754 3.040858057 XXXX 1 cp C 0.000
|
||||
C84 -1.567168263 5.984650598 4.143915761 XXXX 1 cp C 0.000
|
||||
C85 -1.504796242 6.483315220 5.479196140 XXXX 1 cp C 0.000
|
||||
C86 -1.579554475 5.582736001 6.582253845 XXXX 1 cp C 0.000
|
||||
C87 -0.811159799 8.250174552 7.046699194 XXXX 1 cp C 0.000
|
||||
C88 -1.226952159 7.447835200 8.149756898 XXXX 1 cp C 0.000
|
||||
C89 -1.014484066 7.903262454 9.485037277 XXXX 1 cp C 0.000
|
||||
C90 -1.362142989 7.069137166 10.588094981 XXXX 1 cp C 0.000
|
||||
C91 0.188140218 9.371805352 11.052540331 XXXX 1 cp C 0.000
|
||||
C92 -0.453916653 8.735884998 12.155598035 XXXX 1 cp C 0.000
|
||||
C93 -0.111878022 9.104078220 13.490878414 XXXX 1 cp C 0.000
|
||||
C94 -0.698851958 8.416987745 14.593936118 XXXX 1 cp C 0.000
|
||||
C95 1.483554284 10.132435732 15.058381467 XXXX 1 cp C 0.000
|
||||
C96 0.677258967 9.724367620 16.161439172 XXXX 1 cp C 0.000
|
||||
C97 1.115825408 9.969757412 17.496719551 XXXX 1 cp C 0.000
|
||||
C98 0.346241223 9.496078297 18.599777255 XXXX 1 cp C 0.000
|
||||
C99 2.949938599 10.458584802 19.064222604 XXXX 1 cp C 0.000
|
||||
C100 2.057297196 10.317790455 20.167280308 XXXX 1 cp C 0.000
|
||||
C101 2.550023628 10.416670875 21.502560687 XXXX 1 cp C 0.000
|
||||
C102 1.672175066 10.202163009 22.605618392 XXXX 1 cp C 0.000
|
||||
C103 4.445632740 10.318744852 23.070063741 XXXX 1 cp C 0.000
|
||||
C104 3.552879098 10.458825742 24.173121445 XXXX 1 cp C 0.000
|
||||
C105 4.052165559 10.401644422 25.508401824 XXXX 1 cp C 0.000
|
||||
C106 3.150857400 10.467030392 26.611459528 XXXX 1 cp C 0.000
|
||||
C107 5.826144802 9.726425153 27.075904878 XXXX 1 cp C 0.000
|
||||
C108 5.019523608 10.133848731 28.178962582 XXXX 1 cp C 0.000
|
||||
C109 5.477136406 9.926129688 29.514242961 XXXX 1 cp C 0.000
|
||||
C110 4.639439750 10.265092864 30.617300665 XXXX 1 cp C 0.000
|
||||
C111 6.958110070 8.738846899 31.081746014 XXXX 1 cp C 0.000
|
||||
C112 6.315545167 9.374253909 32.184803719 XXXX 1 cp C 0.000
|
||||
C113 6.687276502 9.036063891 33.520084098 XXXX 1 cp C 0.000
|
||||
C114 5.994117244 9.615858652 34.623141802 XXXX 1 cp C 0.000
|
||||
C115 7.315741288 8.253422122 36.190644855 XXXX 1 cp C 0.000
|
||||
C116 7.084020926 8.582047190 38.628982939 XXXX 1 cp C 0.000
|
||||
C117 -0.386062545 2.454639756 1.008909654 XXXX 1 cp C 0.000
|
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C118 -0.696627246 2.849742579 2.344190033 XXXX 1 cp C 0.000
|
||||
C119 -0.109104364 2.163121441 3.447247738 XXXX 1 cp C 0.000
|
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C120 -1.464549539 4.585605121 3.911693087 XXXX 1 cp C 0.000
|
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C121 -1.186743111 3.725689247 5.014750791 XXXX 1 cp C 0.000
|
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C122 -1.360995287 4.197062616 6.350031170 XXXX 1 cp C 0.000
|
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C123 -1.012669830 3.363215449 7.453088874 XXXX 1 cp C 0.000
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C124 -1.558849796 6.084859482 7.917534224 XXXX 1 cp C 0.000
|
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C125 -1.558488680 5.181182774 9.020591928 XXXX 1 cp C 0.000
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C126 -1.579594657 5.683289547 10.355872307 XXXX 1 cp C 0.000
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C127 -1.504116692 4.782770364 11.458930011 XXXX 1 cp C 0.000
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C128 -1.188267597 7.540649649 11.923375360 XXXX 1 cp C 0.000
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C129 -1.465386679 6.680512022 13.026433065 XXXX 1 cp C 0.000
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C130 -1.331307508 7.164846049 14.361713444 XXXX 1 cp C 0.000
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C131 -1.535968603 6.284649731 15.464771148 XXXX 1 cp C 0.000
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C132 -0.388603129 8.812338649 15.929216497 XXXX 1 cp C 0.000
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C133 -0.916431250 8.078833914 17.032274201 XXXX 1 cp C 0.000
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C134 -0.640119683 8.498605985 18.367554580 XXXX 1 cp C 0.000
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C135 -1.105148501 7.723764117 19.470612285 XXXX 1 cp C 0.000
|
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C136 0.762891824 9.777074650 19.935057634 XXXX 1 cp C 0.000
|
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C137 0.035345631 9.241063214 21.038115338 XXXX 1 cp C 0.000
|
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C138 0.427196446 9.555721143 22.373395717 XXXX 1 cp C 0.000
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C139 -0.253275871 8.961087518 23.476453421 XXXX 1 cp C 0.000
|
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C140 2.154976803 10.341659087 23.940898771 XXXX 1 cp C 0.000
|
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C141 1.297997320 10.054922470 25.043956475 XXXX 1 cp C 0.000
|
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C142 1.767532537 10.234068649 26.379236854 XXXX 1 cp C 0.000
|
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C143 0.937353920 9.877087996 27.482294558 XXXX 1 cp C 0.000
|
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C144 3.653169092 10.451550141 27.946739907 XXXX 1 cp C 0.000
|
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C145 2.749545036 10.441788605 29.049797612 XXXX 1 cp C 0.000
|
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C146 3.251405088 10.468116573 30.385077991 XXXX 1 cp C 0.000
|
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C147 2.351719783 10.383275098 31.488135695 XXXX 1 cp C 0.000
|
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C148 5.112735449 10.096131759 31.952581044 XXXX 1 cp C 0.000
|
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C149 4.249761647 10.364288319 33.055638748 XXXX 1 cp C 0.000
|
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C150 4.735464219 10.235254657 34.390919127 XXXX 1 cp C 0.000
|
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C151 3.853186551 10.430748491 35.493976832 XXXX 1 cp C 0.000
|
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C152 6.392674101 9.309739222 35.958422181 XXXX 1 cp C 0.000
|
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C153 5.653718355 9.829908548 37.061479885 XXXX 1 cp C 0.000
|
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C154 6.076342027 9.557978583 38.396760264 XXXX 1 cp C 0.000
|
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C155 5.296704650 10.014921997 39.499817968 XXXX 1 cp C 0.000
|
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C156 7.369336256 8.168342179 39.964263318 XXXX 1 cp C 0.000
|
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C157 6.825785569 8.890273182 41.067321022 XXXX 1 cp C 0.000
|
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C158 7.144502677 8.501716778 42.402601401 XXXX 1 cp C 0.000
|
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C159 6.542822654 9.175966637 43.505659105 XXXX 1 cp C 0.000
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C160 3.355815518 0.802857691 0.312241631 XXXX 1 cp C 0.000
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C161 0.680528117 1.543462929 0.776686980 XXXX 1 cp C 0.000
|
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C162 1.487149310 1.136039351 1.879744684 XXXX 1 cp C 0.000
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C163 1.029536513 1.343758395 3.215025063 XXXX 1 cp C 0.000
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C164 1.867233168 1.004795218 4.318082767 XXXX 1 cp C 0.000
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C165 -0.451437152 2.531041183 4.782528116 XXXX 1 cp C 0.000
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C166 0.191127751 1.895634174 5.885585821 XXXX 1 cp C 0.000
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C167 -0.180603584 2.233824191 7.220866200 XXXX 1 cp C 0.000
|
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C168 0.512555674 1.654029430 8.323923904 XXXX 1 cp C 0.000
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C169 -1.225501839 3.818472749 8.788369253 XXXX 1 cp C 0.000
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C170 -0.809068370 3.016465961 9.891426958 XXXX 1 cp C 0.000
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C171 -1.059007045 3.452456021 11.226707336 XXXX 1 cp C 0.000
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C172 -0.577348008 2.687840893 12.329765041 XXXX 1 cp C 0.000
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C173 -1.566887233 5.281384978 12.794210390 XXXX 1 cp C 0.000
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C174 -1.416814858 4.390256477 13.897268094 XXXX 1 cp C 0.000
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C175 -1.520815484 4.881927651 15.232548473 XXXX 1 cp C 0.000
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C176 -1.297187460 4.006357991 16.335606178 XXXX 1 cp C 0.000
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C177 -1.442613713 6.778452868 16.800051527 XXXX 1 cp C 0.000
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C178 -1.573400210 5.884290347 17.903109231 XXXX 1 cp C 0.000
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C179 -1.521415781 6.384144618 19.238389610 XXXX 1 cp C 0.000
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C180 -1.577422411 5.482205053 20.341447314 XXXX 1 cp C 0.000
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C181 -0.864686753 8.165051802 20.805892664 XXXX 1 cp C 0.000
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C182 -1.263697460 7.354236054 21.908950368 XXXX 1 cp C 0.000
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C183 -1.060749944 7.813984876 23.244230747 XXXX 1 cp C 0.000
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C184 -1.390980694 6.972807502 24.347288451 XXXX 1 cp C 0.000
|
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C185 0.111062869 9.307229044 24.811733800 XXXX 1 cp C 0.000
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C186 -0.517625520 8.658089127 25.914791505 XXXX 1 cp C 0.000
|
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C187 -0.183320712 9.033318350 27.250071884 XXXX 1 cp C 0.000
|
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C188 -0.755873557 8.334165318 28.353129588 XXXX 1 cp C 0.000
|
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C189 1.390372617 10.094644275 28.817574937 XXXX 1 cp C 0.000
|
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C190 0.592741145 9.669890513 29.920632641 XXXX 1 cp C 0.000
|
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C191 1.026107644 9.924351024 31.255913020 XXXX 1 cp C 0.000
|
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C192 0.266544315 9.434764187 32.358970725 XXXX 1 cp C 0.000
|
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C193 2.849654452 10.451229051 32.823416074 XXXX 1 cp C 0.000
|
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C194 1.960135286 10.291894887 33.926473778 XXXX 1 cp C 0.000
|
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C195 2.450697997 10.401004464 35.261754157 XXXX 1 cp C 0.000
|
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C196 1.577501988 10.168280482 36.364811861 XXXX 1 cp C 0.000
|
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C197 4.347934088 10.342535409 36.829257211 XXXX 1 cp C 0.000
|
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C198 3.452459449 10.464013360 37.932314915 XXXX 1 cp C 0.000
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C199 3.952827440 10.417231446 39.267595294 XXXX 1 cp C 0.000
|
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C200 3.050354070 10.463852676 40.370652998 XXXX 1 cp C 0.000
|
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C201 5.740469847 9.779063726 40.835098347 XXXX 1 cp C 0.000
|
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C202 4.925547286 10.169618385 41.938156052 XXXX 1 cp C 0.000
|
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C203 5.387382381 9.971464358 43.273436431 XXXX 1 cp C 0.000
|
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C204 4.542815316 10.292926945 44.376494135 XXXX 1 cp C 0.000
|
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C205 6.892735463 8.815248326 44.840939484 XXXX 1 cp C 0.000
|
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C206 6.237090778 9.437150062 45.943997188 XXXX 1 cp C 0.000
|
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C207 6.615777283 9.106766641 47.279277567 XXXX 1 cp C 0.000
|
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C208 5.910706135 9.672015611 48.382335272 XXXX 1 cp C 0.000
|
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C209 7.260387938 8.337368675 49.949838325 XXXX 1 cp C 0.000
|
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C210 7.021881092 8.661101970 52.388176408 XXXX 1 cp C 0.000
|
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C211 4.739140381 1.035819433 0.080018956 XXXX 1 cp C 0.000
|
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C212 5.569318998 1.392800086 1.183076660 XXXX 1 cp C 0.000
|
||||
C213 2.853503826 0.818337941 1.647522009 XXXX 1 cp C 0.000
|
||||
C214 3.757127882 0.828099478 2.750579714 XXXX 1 cp C 0.000
|
||||
C215 3.255267830 0.801771509 4.085860093 XXXX 1 cp C 0.000
|
||||
C216 4.154953135 0.886612984 5.188917797 XXXX 1 cp C 0.000
|
||||
C217 1.393937470 1.173756323 5.653363146 XXXX 1 cp C 0.000
|
||||
C218 2.256911271 0.905599763 6.756420851 XXXX 1 cp C 0.000
|
||||
C219 1.771208700 1.034633426 8.091701229 XXXX 1 cp C 0.000
|
||||
C220 2.653486367 0.839139591 9.194758934 XXXX 1 cp C 0.000
|
||||
C221 0.113998817 1.960148860 9.659204283 XXXX 1 cp C 0.000
|
||||
C222 0.852954563 1.439979535 10.762261987 XXXX 1 cp C 0.000
|
||||
C223 0.430330891 1.711909499 12.097542366 XXXX 1 cp C 0.000
|
||||
C224 1.209968268 1.254966086 13.200600071 XXXX 1 cp C 0.000
|
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C225 -0.862663338 3.101545903 13.665045420 XXXX 1 cp C 0.000
|
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C226 -0.319112651 2.379614901 14.768103124 XXXX 1 cp C 0.000
|
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C227 -0.637829759 2.768171305 16.103383503 XXXX 1 cp C 0.000
|
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C228 -0.036149736 2.093921445 17.206441207 XXXX 1 cp C 0.000
|
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C229 -1.441698304 4.487682507 17.670886556 XXXX 1 cp C 0.000
|
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C230 -1.146062526 3.633732152 18.773944261 XXXX 1 cp C 0.000
|
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C231 -1.330083323 4.101378407 20.109224640 XXXX 1 cp C 0.000
|
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C232 -0.964486105 3.274958178 21.212282344 XXXX 1 cp C 0.000
|
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C233 -1.567168263 5.984650598 21.676727693 XXXX 1 cp C 0.000
|
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C234 -1.548007363 5.081176978 22.779785398 XXXX 1 cp C 0.000
|
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C235 -1.579554475 5.582736001 24.115065776 XXXX 1 cp C 0.000
|
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C236 -1.485358670 4.683981934 25.218123481 XXXX 1 cp C 0.000
|
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C237 -1.226952159 7.447835200 25.682568830 XXXX 1 cp C 0.000
|
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C238 -1.486117180 6.582118610 26.785626534 XXXX 1 cp C 0.000
|
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C239 -1.362142989 7.069137166 28.120906913 XXXX 1 cp C 0.000
|
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C240 -1.548448408 6.184873623 29.223964618 XXXX 1 cp C 0.000
|
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C241 -0.453916653 8.735884998 29.688409967 XXXX 1 cp C 0.000
|
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C242 -0.966370893 7.991558205 30.791467671 XXXX 1 cp C 0.000
|
||||
C243 -0.698851958 8.416987745 32.126748050 XXXX 1 cp C 0.000
|
||||
C244 -1.147660519 7.632639227 33.229805754 XXXX 1 cp C 0.000
|
||||
C245 0.677258967 9.724367620 33.694251104 XXXX 1 cp C 0.000
|
||||
C246 -0.038978723 9.173336501 34.797308808 XXXX 1 cp C 0.000
|
||||
C247 0.346241223 9.496078297 36.132589187 XXXX 1 cp C 0.000
|
||||
C248 -0.321713217 8.887416988 37.235646891 XXXX 1 cp C 0.000
|
||||
C249 2.057297196 10.317790455 37.700092240 XXXX 1 cp C 0.000
|
||||
C250 1.206468378 10.013287508 38.803149945 XXXX 1 cp C 0.000
|
||||
C251 1.672175066 10.202163009 40.138430324 XXXX 1 cp C 0.000
|
||||
C252 0.849602653 9.827988788 41.241488028 XXXX 1 cp C 0.000
|
||||
C253 3.552879098 10.458825742 41.705933377 XXXX 1 cp C 0.000
|
||||
C254 2.649653682 10.430267551 42.808991081 XXXX 1 cp C 0.000
|
||||
C255 3.150857400 10.467030392 44.144271460 XXXX 1 cp C 0.000
|
||||
C256 2.253131828 10.363490451 45.247329165 XXXX 1 cp C 0.000
|
||||
C257 5.019523608 10.133848731 45.711774514 XXXX 1 cp C 0.000
|
||||
C258 4.151157911 10.383994167 46.814832218 XXXX 1 cp C 0.000
|
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C259 4.639439750 10.265092864 48.150112597 XXXX 1 cp C 0.000
|
||||
C260 3.753286021 10.442189707 49.253170301 XXXX 1 cp C 0.000
|
||||
C261 6.315545167 9.374253909 49.717615651 XXXX 1 cp C 0.000
|
||||
C262 5.565927874 9.878937609 50.820673355 XXXX 1 cp C 0.000
|
||||
C263 5.994117244 9.615858652 52.155953734 XXXX 1 cp C 0.000
|
||||
C264 6.689993630 2.236569732 0.950853986 XXXX 1 cp C 0.000
|
||||
C265 7.262546475 2.935722764 2.053911690 XXXX 1 cp C 0.000
|
||||
C266 5.116300301 1.175243807 2.518357039 XXXX 1 cp C 0.000
|
||||
C267 5.913931773 1.599997569 3.621414743 XXXX 1 cp C 0.000
|
||||
C268 5.480565274 1.345537058 4.956695122 XXXX 1 cp C 0.000
|
||||
C269 6.240128603 1.835123895 6.059752827 XXXX 1 cp C 0.000
|
||||
C270 3.657018466 0.818659032 6.524198176 XXXX 1 cp C 0.000
|
||||
C271 4.546537632 0.977993195 7.627255880 XXXX 1 cp C 0.000
|
||||
C272 4.055974921 0.868883618 8.962536259 XXXX 1 cp C 0.000
|
||||
C273 4.929170930 1.101607601 10.065593964 XXXX 1 cp C 0.000
|
||||
C274 2.158738830 0.927352673 10.530039313 XXXX 1 cp C 0.000
|
||||
C275 3.054213469 0.805874722 11.633097017 XXXX 1 cp C 0.000
|
||||
C276 2.553845478 0.852656636 12.968377396 XXXX 1 cp C 0.000
|
||||
C277 3.456318848 0.806035406 14.071435100 XXXX 1 cp C 0.000
|
||||
C278 0.766203071 1.490824356 14.535880449 XXXX 1 cp C 0.000
|
||||
C279 1.581125632 1.100269697 15.638938154 XXXX 1 cp C 0.000
|
||||
C280 1.119290537 1.298423724 16.974218533 XXXX 1 cp C 0.000
|
||||
C281 1.963857602 0.976961137 18.077276237 XXXX 1 cp C 0.000
|
||||
C282 -0.386062545 2.454639756 18.541721586 XXXX 1 cp C 0.000
|
||||
C283 0.269582140 1.832738021 19.644779291 XXXX 1 cp C 0.000
|
||||
C284 -0.109104364 2.163121441 20.980059669 XXXX 1 cp C 0.000
|
||||
C285 0.595966783 1.597872471 22.083117374 XXXX 1 cp C 0.000
|
||||
C286 -1.186743111 3.725689247 22.547562723 XXXX 1 cp C 0.000
|
||||
C287 -0.753715020 2.932519407 23.650620427 XXXX 1 cp C 0.000
|
||||
C288 -1.012669830 3.363215449 24.985900806 XXXX 1 cp C 0.000
|
||||
C289 -0.515208174 2.608786113 26.088958511 XXXX 1 cp C 0.000
|
||||
C290 -1.558488680 5.181182774 26.553403860 XXXX 1 cp C 0.000
|
||||
C291 -1.389909970 4.293369201 27.656461564 XXXX 1 cp C 0.000
|
||||
C292 -1.504116692 4.782770364 28.991741943 XXXX 1 cp C 0.000
|
||||
C293 -1.262321934 3.912042497 30.094799647 XXXX 1 cp C 0.000
|
||||
C294 -1.465386679 6.680512022 30.559244997 XXXX 1 cp C 0.000
|
||||
C295 -1.577542939 5.783822167 31.662302701 XXXX 1 cp C 0.000
|
||||
C296 -1.535968603 6.284649731 32.997583080 XXXX 1 cp C 0.000
|
||||
C297 -1.573199388 5.381740217 34.100640784 XXXX 1 cp C 0.000
|
||||
C298 -0.916431250 8.078833914 34.565086133 XXXX 1 cp C 0.000
|
||||
C299 -1.298487596 7.259892725 35.668143838 XXXX 1 cp C 0.000
|
||||
C300 -1.105148501 7.723764117 37.003424217 XXXX 1 cp C 0.000
|
||||
C301 -1.417808139 6.875898754 38.106481921 XXXX 1 cp C 0.000
|
||||
C302 0.035345631 9.241063214 38.570927270 XXXX 1 cp C 0.000
|
||||
C303 -0.579702153 8.578984709 39.673984974 XXXX 1 cp C 0.000
|
||||
C304 -0.253275871 8.961087518 41.009265353 XXXX 1 cp C 0.000
|
||||
C305 -0.811159799 8.250174552 42.112323058 XXXX 1 cp C 0.000
|
||||
C306 1.297997320 10.054922470 42.576768407 XXXX 1 cp C 0.000
|
||||
C307 0.509374944 9.613666909 43.679826111 XXXX 1 cp C 0.000
|
||||
C308 0.937353920 9.877087996 45.015106490 XXXX 1 cp C 0.000
|
||||
C309 0.188140218 9.371805352 46.118164194 XXXX 1 cp C 0.000
|
||||
C310 2.749545036 10.441788605 46.582609544 XXXX 1 cp C 0.000
|
||||
C311 1.863533128 10.263983591 47.685667248 XXXX 1 cp C 0.000
|
||||
C312 2.351719783 10.383275098 49.020947627 XXXX 1 cp C 0.000
|
||||
C313 1.483554284 10.132435732 50.124005331 XXXX 1 cp C 0.000
|
||||
C314 4.249761647 10.364288319 50.588450680 XXXX 1 cp C 0.000
|
||||
C315 3.351953611 10.467110751 51.691508385 XXXX 1 cp C 0.000
|
||||
C316 7.992790098 4.687769472 0.486408636 XXXX 1 cp C 0.000
|
||||
C317 7.868815907 4.200750916 1.821689015 XXXX 1 cp C 0.000
|
||||
C318 8.055121326 5.085014459 2.924746720 XXXX 1 cp C 0.000
|
||||
C319 6.960589571 2.534003084 3.389192069 XXXX 1 cp C 0.000
|
||||
C320 7.473043811 3.278329877 4.492249773 XXXX 1 cp C 0.000
|
||||
C321 7.205524876 2.852900337 5.827530152 XXXX 1 cp C 0.000
|
||||
C322 7.654333437 3.637248855 6.930587856 XXXX 1 cp C 0.000
|
||||
C323 5.829413951 1.545520462 7.395033206 XXXX 1 cp C 0.000
|
||||
C324 6.545651641 2.096551581 8.498090910 XXXX 1 cp C 0.000
|
||||
C325 6.160431695 1.773809785 9.833371289 XXXX 1 cp C 0.000
|
||||
C326 6.828386135 2.382471094 10.936428993 XXXX 1 cp C 0.000
|
||||
C327 4.449375722 0.952097627 11.400874342 XXXX 1 cp C 0.000
|
||||
C328 5.300204540 1.256600574 12.503932047 XXXX 1 cp C 0.000
|
||||
C329 4.834497852 1.067725073 13.839212426 XXXX 1 cp C 0.000
|
||||
C330 5.657070265 1.441899295 14.942270130 XXXX 1 cp C 0.000
|
||||
C331 2.953793820 0.811062340 15.406715479 XXXX 1 cp C 0.000
|
||||
C332 3.857019236 0.839620532 16.509773184 XXXX 1 cp C 0.000
|
||||
C333 3.355815518 0.802857691 17.845053562 XXXX 1 cp C 0.000
|
||||
C334 4.253541090 0.906397631 18.948111267 XXXX 1 cp C 0.000
|
||||
C335 1.487149310 1.136039351 19.412556616 XXXX 1 cp C 0.000
|
||||
C336 2.355515007 0.885893915 20.515614320 XXXX 1 cp C 0.000
|
||||
C337 1.867233168 1.004795218 21.850894699 XXXX 1 cp C 0.000
|
||||
C338 2.753386897 0.827698375 22.953952404 XXXX 1 cp C 0.000
|
||||
C339 0.191127751 1.895634174 23.418397753 XXXX 1 cp C 0.000
|
||||
C340 0.940745044 1.390950474 24.521455457 XXXX 1 cp C 0.000
|
||||
C341 0.512555674 1.654029430 25.856735836 XXXX 1 cp C 0.000
|
||||
C342 1.301530456 1.213404289 26.959793540 XXXX 1 cp C 0.000
|
||||
C343 -0.809068370 3.016465961 27.424238889 XXXX 1 cp C 0.000
|
||||
C344 -0.250616448 2.305999091 28.527296594 XXXX 1 cp C 0.000
|
||||
C345 -0.577348008 2.687840893 29.862576973 XXXX 1 cp C 0.000
|
||||
C346 0.038228722 2.026254155 30.965634677 XXXX 1 cp C 0.000
|
||||
C347 -1.416814858 4.390256477 31.430080026 XXXX 1 cp C 0.000
|
||||
C348 -1.103477693 3.542641267 32.533137731 XXXX 1 cp C 0.000
|
||||
C349 -1.297187460 4.006357991 33.868418109 XXXX 1 cp C 0.000
|
||||
C350 -0.914476725 3.187722409 34.971475814 XXXX 1 cp C 0.000
|
||||
C351 -1.573400210 5.884290347 35.435921163 XXXX 1 cp C 0.000
|
||||
C352 -1.535447819 4.981410876 36.538978867 XXXX 1 cp C 0.000
|
||||
C353 -1.577422411 5.482205053 37.874259246 XXXX 1 cp C 0.000
|
||||
C354 -1.464549539 4.585605121 38.977316951 XXXX 1 cp C 0.000
|
||||
C355 -1.263697460 7.354236054 39.441762300 XXXX 1 cp C 0.000
|
||||
C356 -1.504796242 6.483315220 40.544820004 XXXX 1 cp C 0.000
|
||||
C357 -1.390980694 6.972807502 41.880100383 XXXX 1 cp C 0.000
|
||||
C358 -1.558849796 6.084859482 42.983158087 XXXX 1 cp C 0.000
|
||||
C359 -0.517625520 8.658089127 43.447603437 XXXX 1 cp C 0.000
|
||||
C360 -1.014484066 7.903262454 44.550661141 XXXX 1 cp C 0.000
|
||||
C361 -0.755873557 8.334165318 45.885941520 XXXX 1 cp C 0.000
|
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C362 -1.188267597 7.540649649 46.988999224 XXXX 1 cp C 0.000
|
||||
C363 0.592741145 9.669890513 47.453444573 XXXX 1 cp C 0.000
|
||||
C364 -0.111878022 9.104078220 48.556502278 XXXX 1 cp C 0.000
|
||||
C365 0.266544315 9.434764187 49.891782657 XXXX 1 cp C 0.000
|
||||
C366 -0.388603129 8.812338649 50.994840361 XXXX 1 cp C 0.000
|
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C367 1.960135286 10.291894887 51.459285710 XXXX 1 cp C 0.000
|
||||
C368 1.115825408 9.969757412 52.562343414 XXXX 1 cp C 0.000
|
||||
C369 8.065161598 6.088705308 0.254185962 XXXX 1 cp C 0.000
|
||||
C370 7.896582888 6.976518881 1.357243666 XXXX 1 cp C 0.000
|
||||
C371 8.010789610 6.487117718 2.692524045 XXXX 1 cp C 0.000
|
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C372 7.768994852 7.357845585 3.795581749 XXXX 1 cp C 0.000
|
||||
C373 7.972059597 4.589376060 4.260027099 XXXX 1 cp C 0.000
|
||||
C374 8.084215857 5.486065915 5.363084803 XXXX 1 cp C 0.000
|
||||
C375 8.042641521 4.985238351 6.698365182 XXXX 1 cp C 0.000
|
||||
C376 8.079872306 5.888147866 7.801422886 XXXX 1 cp C 0.000
|
||||
C377 7.423104168 3.191054168 8.265868235 XXXX 1 cp C 0.000
|
||||
C378 7.805160514 4.009995357 9.368925940 XXXX 1 cp C 0.000
|
||||
C379 7.611821419 3.546123965 10.704206319 XXXX 1 cp C 0.000
|
||||
C380 7.924481057 4.393989328 11.807264023 XXXX 1 cp C 0.000
|
||||
C381 6.471327287 2.028824868 12.271709372 XXXX 1 cp C 0.000
|
||||
C382 7.086375071 2.690903373 13.374767076 XXXX 1 cp C 0.000
|
||||
C383 6.759948789 2.308800565 14.710047455 XXXX 1 cp C 0.000
|
||||
C384 7.317832717 3.019713530 15.813105160 XXXX 1 cp C 0.000
|
||||
C385 5.208675598 1.214965613 16.277550509 XXXX 1 cp C 0.000
|
||||
C386 5.997297974 1.656221173 17.380608213 XXXX 1 cp C 0.000
|
||||
C387 5.569318998 1.392800086 18.715888592 XXXX 1 cp C 0.000
|
||||
C388 6.318532700 1.898082730 19.818946296 XXXX 1 cp C 0.000
|
||||
C389 3.757127882 0.828099478 20.283391646 XXXX 1 cp C 0.000
|
||||
C390 4.643139790 1.005904491 21.386449350 XXXX 1 cp C 0.000
|
||||
C391 4.154953135 0.886612984 22.721729729 XXXX 1 cp C 0.000
|
||||
C392 5.023118634 1.137452350 23.824787433 XXXX 1 cp C 0.000
|
||||
C393 2.256911271 0.905599763 24.289232782 XXXX 1 cp C 0.000
|
||||
C394 3.154719307 0.802777331 25.392290487 XXXX 1 cp C 0.000
|
||||
C395 2.653486367 0.839139591 26.727570866 XXXX 1 cp C 0.000
|
||||
C396 3.556734319 0.811303280 27.830628570 XXXX 1 cp C 0.000
|
||||
C397 0.852954563 1.439979535 28.295073919 XXXX 1 cp C 0.000
|
||||
C398 1.675825759 1.066462844 29.398131624 XXXX 1 cp C 0.000
|
||||
C399 1.209968268 1.254966086 30.733412002 XXXX 1 cp C 0.000
|
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C400 2.061040178 0.951143231 31.836469707 XXXX 1 cp C 0.000
|
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C401 -0.319112651 2.379614901 32.300915056 XXXX 1 cp C 0.000
|
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C402 0.349328026 1.771487625 33.403972760 XXXX 1 cp C 0.000
|
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C403 -0.036149736 2.093921445 34.739253139 XXXX 1 cp C 0.000
|
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C404 0.680528117 1.543462929 35.842310844 XXXX 1 cp C 0.000
|
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C405 -1.146062526 3.633732152 36.306756193 XXXX 1 cp C 0.000
|
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C406 -0.696627246 2.849742579 37.409813897 XXXX 1 cp C 0.000
|
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C407 -0.964486105 3.274958178 38.745094276 XXXX 1 cp C 0.000
|
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C408 -0.451437152 2.531041183 39.848151980 XXXX 1 cp C 0.000
|
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C409 -1.548007363 5.081176978 40.312597329 XXXX 1 cp C 0.000
|
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C410 -1.360995287 4.197062616 41.415655034 XXXX 1 cp C 0.000
|
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C411 -1.485358670 4.683981934 42.750935413 XXXX 1 cp C 0.000
|
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C412 -1.225501839 3.818472749 43.853993117 XXXX 1 cp C 0.000
|
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C413 -1.486117180 6.582118610 44.318438466 XXXX 1 cp C 0.000
|
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C414 -1.579594657 5.683289547 45.421496171 XXXX 1 cp C 0.000
|
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C415 -1.548448408 6.184873623 46.756776550 XXXX 1 cp C 0.000
|
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C416 -1.566887233 5.281384978 47.859834254 XXXX 1 cp C 0.000
|
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C417 -0.966370893 7.991558205 48.324279603 XXXX 1 cp C 0.000
|
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C418 -1.331307508 7.164846049 49.427337307 XXXX 1 cp C 0.000
|
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C419 -1.147660519 7.632639227 50.762617686 XXXX 1 cp C 0.000
|
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C420 -1.442613713 6.778452868 51.865675391 XXXX 1 cp C 0.000
|
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C421 -0.038978723 9.173336501 52.330120740 XXXX 1 cp C 0.000
|
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C422 7.923487776 6.879631605 5.130862128 XXXX 1 cp C 0.000
|
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C423 7.610150611 7.727246815 6.233919833 XXXX 1 cp C 0.000
|
||||
C424 7.803860378 7.263530091 7.569200212 XXXX 1 cp C 0.000
|
||||
C425 8.080073128 5.385597736 9.136703265 XXXX 1 cp C 0.000
|
||||
C426 8.042120737 6.288477206 10.239760969 XXXX 1 cp C 0.000
|
||||
C427 8.084095329 5.787683029 11.575041348 XXXX 1 cp C 0.000
|
||||
C428 7.971222457 6.684282961 12.678099053 XXXX 1 cp C 0.000
|
||||
C429 7.770370378 3.915652028 13.142544402 XXXX 1 cp C 0.000
|
||||
C430 8.011469160 4.786572863 14.245602106 XXXX 1 cp C 0.000
|
||||
C431 7.897653612 4.297080580 15.580882485 XXXX 1 cp C 0.000
|
||||
C432 8.065522714 5.185028600 16.683940189 XXXX 1 cp C 0.000
|
||||
C433 7.024298438 2.611798955 17.148385539 XXXX 1 cp C 0.000
|
||||
C434 7.521156984 3.366625629 18.251443243 XXXX 1 cp C 0.000
|
||||
C435 7.262546475 2.935722764 19.586723622 XXXX 1 cp C 0.000
|
||||
C436 7.694940515 3.729238433 20.689781326 XXXX 1 cp C 0.000
|
||||
C437 5.913931773 1.599997569 21.154226675 XXXX 1 cp C 0.000
|
||||
C438 6.618550940 2.165809862 22.257284380 XXXX 1 cp C 0.000
|
||||
C439 6.240128603 1.835123895 23.592564759 XXXX 1 cp C 0.000
|
||||
C440 6.895276047 2.457549433 24.695622463 XXXX 1 cp C 0.000
|
||||
C441 4.546537632 0.977993195 25.160067812 XXXX 1 cp C 0.000
|
||||
C442 5.390847510 1.300130670 26.263125517 XXXX 1 cp C 0.000
|
||||
C443 4.929170930 1.101607601 27.598405895 XXXX 1 cp C 0.000
|
||||
C444 5.743781094 1.492813433 28.701463600 XXXX 1 cp C 0.000
|
||||
C445 3.054213469 0.805874722 29.165908949 XXXX 1 cp C 0.000
|
||||
C446 3.956649290 0.853217207 30.268966653 XXXX 1 cp C 0.000
|
||||
C447 3.456318848 0.806035406 31.604247032 XXXX 1 cp C 0.000
|
||||
C448 4.351696115 0.928228995 32.707304737 XXXX 1 cp C 0.000
|
||||
C449 1.581125632 1.100269697 33.171750086 XXXX 1 cp C 0.000
|
||||
C450 2.454507359 0.868243660 34.274807790 XXXX 1 cp C 0.000
|
||||
C451 1.963857602 0.976961137 35.610088169 XXXX 1 cp C 0.000
|
||||
C452 2.853503826 0.818337941 36.713145873 XXXX 1 cp C 0.000
|
||||
C453 0.269582140 1.832738021 37.177591222 XXXX 1 cp C 0.000
|
||||
C454 1.029536513 1.343758395 38.280648927 XXXX 1 cp C 0.000
|
||||
C455 0.595966783 1.597872471 39.615929306 XXXX 1 cp C 0.000
|
||||
C456 1.393937470 1.173756323 40.718987010 XXXX 1 cp C 0.000
|
||||
C457 -0.753715020 2.932519407 41.183432359 XXXX 1 cp C 0.000
|
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C458 -0.180603584 2.233824191 42.286490064 XXXX 1 cp C 0.000
|
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C459 -0.515208174 2.608786113 43.621770442 XXXX 1 cp C 0.000
|
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C460 0.113998817 1.960148860 44.724828147 XXXX 1 cp C 0.000
|
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C461 -1.389909970 4.293369201 45.189273496 XXXX 1 cp C 0.000
|
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C462 -1.059007045 3.452456021 46.292331200 XXXX 1 cp C 0.000
|
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C463 -1.262321934 3.912042497 47.627611579 XXXX 1 cp C 0.000
|
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C464 -0.862663338 3.101545903 48.730669284 XXXX 1 cp C 0.000
|
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C465 -1.577542939 5.783822167 49.195114633 XXXX 1 cp C 0.000
|
||||
C466 -1.520815484 4.881927651 50.298172337 XXXX 1 cp C 0.000
|
||||
C467 -1.573199388 5.381740217 51.633452716 XXXX 1 cp C 0.000
|
||||
C468 7.652735444 7.636155930 10.007538295 XXXX 1 cp C 0.000
|
||||
C469 7.471159023 7.994929905 12.445876378 XXXX 1 cp C 0.000
|
||||
C470 8.054680281 6.188711104 14.013379432 XXXX 1 cp C 0.000
|
||||
C471 7.867668205 7.072825466 15.116437136 XXXX 1 cp C 0.000
|
||||
C472 7.992031588 6.585906148 16.451717515 XXXX 1 cp C 0.000
|
||||
C473 7.732174757 7.451415333 17.554775219 XXXX 1 cp C 0.000
|
||||
C474 7.992790098 4.687769472 18.019220568 XXXX 1 cp C 0.000
|
||||
C475 8.086267575 5.586598535 19.122278273 XXXX 1 cp C 0.000
|
||||
C476 8.055121326 5.085014459 20.457558652 XXXX 1 cp C 0.000
|
||||
C477 8.073560151 5.988503105 21.560616356 XXXX 1 cp C 0.000
|
||||
C478 7.473043811 3.278329877 22.025061705 XXXX 1 cp C 0.000
|
||||
C479 7.837980426 4.105042033 23.128119409 XXXX 1 cp C 0.000
|
||||
C480 7.654333437 3.637248855 24.463399788 XXXX 1 cp C 0.000
|
||||
C481 7.949286631 4.491435214 25.566457493 XXXX 1 cp C 0.000
|
||||
C482 6.545651641 2.096551581 26.030902842 XXXX 1 cp C 0.000
|
||||
C483 7.146792601 2.771282097 27.133960546 XXXX 1 cp C 0.000
|
||||
C484 6.828386135 2.382471094 28.469240925 XXXX 1 cp C 0.000
|
||||
C485 7.371359671 3.104836280 29.572298629 XXXX 1 cp C 0.000
|
||||
C486 5.300204540 1.256600574 30.036743979 XXXX 1 cp C 0.000
|
||||
C487 6.079476472 1.714166939 31.139801683 XXXX 1 cp C 0.000
|
||||
C488 5.657070265 1.441899295 32.475082062 XXXX 1 cp C 0.000
|
||||
C489 6.395610049 1.962659038 33.578139766 XXXX 1 cp C 0.000
|
||||
C490 3.857019236 0.839620532 34.042585115 XXXX 1 cp C 0.000
|
||||
C491 4.739140381 1.035819433 35.145642820 XXXX 1 cp C 0.000
|
||||
C492 4.253541090 0.906397631 36.480923199 XXXX 1 cp C 0.000
|
||||
C493 5.116300301 1.175243807 37.583980903 XXXX 1 cp C 0.000
|
||||
C494 2.355515007 0.885893915 38.048426252 XXXX 1 cp C 0.000
|
||||
C495 3.255267830 0.801771509 39.151483957 XXXX 1 cp C 0.000
|
||||
C496 2.753386897 0.827698375 40.486764335 XXXX 1 cp C 0.000
|
||||
C497 3.657018466 0.818659032 41.589822040 XXXX 1 cp C 0.000
|
||||
C498 0.940745044 1.390950474 42.054267389 XXXX 1 cp C 0.000
|
||||
C499 1.771208700 1.034633426 43.157325093 XXXX 1 cp C 0.000
|
||||
C500 1.301530456 1.213404289 44.492605472 XXXX 1 cp C 0.000
|
||||
C501 2.158738830 0.927352673 45.595663177 XXXX 1 cp C 0.000
|
||||
C502 -0.250616448 2.305999091 46.060108526 XXXX 1 cp C 0.000
|
||||
C503 0.430330891 1.711909499 47.163166230 XXXX 1 cp C 0.000
|
||||
C504 0.038228722 2.026254155 48.498446609 XXXX 1 cp C 0.000
|
||||
C505 0.766203071 1.490824356 49.601504313 XXXX 1 cp C 0.000
|
||||
C506 -1.103477693 3.542641267 50.065949662 XXXX 1 cp C 0.000
|
||||
C507 -0.637829759 2.768171305 51.169007367 XXXX 1 cp C 0.000
|
||||
C508 -0.914476725 3.187722409 52.504287746 XXXX 1 cp C 0.000
|
||||
C509 7.896582888 6.976518881 18.890055598 XXXX 1 cp C 0.000
|
||||
C510 7.565679963 7.817432061 19.993113302 XXXX 1 cp C 0.000
|
||||
C511 7.768994852 7.357845585 21.328393681 XXXX 1 cp C 0.000
|
||||
C512 8.084215857 5.486065915 22.895896735 XXXX 1 cp C 0.000
|
||||
C513 8.027488402 6.387960431 23.998954439 XXXX 1 cp C 0.000
|
||||
C514 8.079872306 5.888147866 25.334234818 XXXX 1 cp C 0.000
|
||||
C515 7.948371222 6.782205575 26.437292522 XXXX 1 cp C 0.000
|
||||
C516 7.805160514 4.009995357 26.901737872 XXXX 1 cp C 0.000
|
||||
C517 8.028088699 4.885743464 28.004795576 XXXX 1 cp C 0.000
|
||||
C518 7.924481057 4.393989328 29.340075955 XXXX 1 cp C 0.000
|
||||
C519 8.073841181 5.285237484 30.443133659 XXXX 1 cp C 0.000
|
||||
C520 7.086375071 2.690903373 30.907579008 XXXX 1 cp C 0.000
|
||||
C521 7.567422862 3.455903206 32.010636713 XXXX 1 cp C 0.000
|
||||
C522 7.317832717 3.019713530 33.345917092 XXXX 1 cp C 0.000
|
||||
C523 7.733625077 3.822052882 34.448974796 XXXX 1 cp C 0.000
|
||||
C524 5.997297974 1.656221173 34.913420145 XXXX 1 cp C 0.000
|
||||
C525 6.689993630 2.236569732 36.016477849 XXXX 1 cp C 0.000
|
||||
C526 6.318532700 1.898082730 37.351758228 XXXX 1 cp C 0.000
|
||||
C527 6.960589571 2.534003084 38.454815933 XXXX 1 cp C 0.000
|
||||
C528 4.643139790 1.005904491 38.919261282 XXXX 1 cp C 0.000
|
||||
C529 5.480565274 1.345537058 40.022318986 XXXX 1 cp C 0.000
|
||||
C530 5.023118634 1.137452350 41.357599365 XXXX 1 cp C 0.000
|
||||
C531 5.829413951 1.545520462 42.460657069 XXXX 1 cp C 0.000
|
||||
C532 3.154719307 0.802777331 42.925102419 XXXX 1 cp C 0.000
|
||||
C533 4.055974921 0.868883618 44.028160123 XXXX 1 cp C 0.000
|
||||
C534 3.556734319 0.811303280 45.363440502 XXXX 1 cp C 0.000
|
||||
C535 4.449375722 0.952097627 46.466498206 XXXX 1 cp C 0.000
|
||||
C536 1.675825759 1.066462844 46.930943555 XXXX 1 cp C 0.000
|
||||
C537 2.553845478 0.852656636 48.034001260 XXXX 1 cp C 0.000
|
||||
C538 2.061040178 0.951143231 49.369281639 XXXX 1 cp C 0.000
|
||||
C539 2.953793820 0.811062340 50.472339343 XXXX 1 cp C 0.000
|
||||
C540 0.349328026 1.771487625 50.936784692 XXXX 1 cp C 0.000
|
||||
C541 1.119290537 1.298423724 52.039842397 XXXX 1 cp C 0.000
|
||||
C542 7.610150611 7.727246815 23.766731765 XXXX 1 cp C 0.000
|
||||
C543 8.042120737 6.288477206 27.772572901 XXXX 1 cp C 0.000
|
||||
C544 7.836756241 7.168509675 28.875630606 XXXX 1 cp C 0.000
|
||||
C545 7.971222457 6.684282961 30.210910985 XXXX 1 cp C 0.000
|
||||
C546 7.693416029 7.544198835 31.313968689 XXXX 1 cp C 0.000
|
||||
C547 8.011469160 4.786572863 31.778414038 XXXX 1 cp C 0.000
|
||||
C548 8.086227393 5.687152081 32.881471742 XXXX 1 cp C 0.000
|
||||
C549 8.065522714 5.185028600 34.216752121 XXXX 1 cp C 0.000
|
||||
C550 8.065161598 6.088705308 35.319809826 XXXX 1 cp C 0.000
|
||||
C551 7.521156984 3.366625629 35.784255175 XXXX 1 cp C 0.000
|
||||
C552 7.868815907 4.200750916 36.887312879 XXXX 1 cp C 0.000
|
||||
C553 7.694940515 3.729238433 38.222593258 XXXX 1 cp C 0.000
|
||||
C554 7.972059597 4.589376060 39.325650962 XXXX 1 cp C 0.000
|
||||
C555 6.618550940 2.165809862 39.790096312 XXXX 1 cp C 0.000
|
||||
C556 7.205524876 2.852900337 40.893154016 XXXX 1 cp C 0.000
|
||||
C557 6.895276047 2.457549433 42.228434395 XXXX 1 cp C 0.000
|
||||
C558 7.423104168 3.191054168 43.331492099 XXXX 1 cp C 0.000
|
||||
C559 5.390847510 1.300130670 43.795937448 XXXX 1 cp C 0.000
|
||||
C560 6.160431695 1.773809785 44.898995153 XXXX 1 cp C 0.000
|
||||
C561 5.743781094 1.492813433 46.234275532 XXXX 1 cp C 0.000
|
||||
C562 6.471327287 2.028824868 47.337333236 XXXX 1 cp C 0.000
|
||||
C563 3.956649290 0.853217207 47.801778585 XXXX 1 cp C 0.000
|
||||
C564 4.834497852 1.067725073 48.904836290 XXXX 1 cp C 0.000
|
||||
C565 4.351696115 0.928228995 50.240116668 XXXX 1 cp C 0.000
|
||||
C566 5.208675598 1.214965613 51.343174373 XXXX 1 cp C 0.000
|
||||
C567 2.454507359 0.868243660 51.807619722 XXXX 1 cp C 0.000
|
||||
C568 7.867668205 7.072825466 32.649249068 XXXX 1 cp C 0.000
|
||||
C569 7.519342748 7.906672634 33.752306772 XXXX 1 cp C 0.000
|
||||
C570 7.732174757 7.451415333 35.087587151 XXXX 1 cp C 0.000
|
||||
C571 8.086267575 5.586598535 36.655090205 XXXX 1 cp C 0.000
|
||||
C572 8.010789610 6.487117718 37.758147909 XXXX 1 cp C 0.000
|
||||
C573 8.073560151 5.988503105 39.093428288 XXXX 1 cp C 0.000
|
||||
C574 7.923487776 6.879631605 40.196485992 XXXX 1 cp C 0.000
|
||||
C575 7.837980426 4.105042033 40.660931341 XXXX 1 cp C 0.000
|
||||
C576 8.042641521 4.985238351 41.763989046 XXXX 1 cp C 0.000
|
||||
C577 7.949286631 4.491435214 43.099269425 XXXX 1 cp C 0.000
|
||||
C578 8.080073128 5.385597736 44.202327129 XXXX 1 cp C 0.000
|
||||
C579 7.146792601 2.771282097 44.666772478 XXXX 1 cp C 0.000
|
||||
C580 7.611821419 3.546123965 45.769830182 XXXX 1 cp C 0.000
|
||||
C581 7.371359671 3.104836280 47.105110561 XXXX 1 cp C 0.000
|
||||
C582 7.770370378 3.915652028 48.208168266 XXXX 1 cp C 0.000
|
||||
C583 6.079476472 1.714166939 48.672613615 XXXX 1 cp C 0.000
|
||||
C584 6.759948789 2.308800565 49.775671319 XXXX 1 cp C 0.000
|
||||
C585 6.395610049 1.962659038 51.110951698 XXXX 1 cp C 0.000
|
||||
C586 7.024298438 2.611798955 52.214009402 XXXX 1 cp C 0.000
|
||||
C587 7.565679963 7.817432061 37.525925234 XXXX 1 cp C 0.000
|
||||
C588 8.027488402 6.387960431 41.531766371 XXXX 1 cp C 0.000
|
||||
C589 7.803860378 7.263530091 42.634824075 XXXX 1 cp C 0.000
|
||||
C590 7.948371222 6.782205575 43.970104454 XXXX 1 cp C 0.000
|
||||
C591 7.652735444 7.636155930 45.073162159 XXXX 1 cp C 0.000
|
||||
C592 8.028088699 4.885743464 45.537607508 XXXX 1 cp C 0.000
|
||||
C593 8.084095329 5.787683029 46.640665212 XXXX 1 cp C 0.000
|
||||
C594 8.073841181 5.285237484 47.975945591 XXXX 1 cp C 0.000
|
||||
C595 8.054680281 6.188711104 49.079003295 XXXX 1 cp C 0.000
|
||||
C596 7.567422862 3.455903206 49.543448645 XXXX 1 cp C 0.000
|
||||
C597 7.897653612 4.297080580 50.646506349 XXXX 1 cp C 0.000
|
||||
C598 7.733625077 3.822052882 51.981786728 XXXX 1 cp C 0.000
|
||||
C599 7.836756241 7.168509675 46.408442538 XXXX 1 cp C 0.000
|
||||
C600 7.471159023 7.994929905 47.511500242 XXXX 1 cp C 0.000
|
||||
C601 7.693416029 7.544198835 48.846780621 XXXX 1 cp C 0.000
|
||||
C602 8.086227393 5.687152081 50.414283674 XXXX 1 cp C 0.000
|
||||
C603 7.992031588 6.585906148 51.517341379 XXXX 1 cp C 0.000
|
||||
C604 7.519342748 7.906672634 51.285118704 XXXX 1 cp C 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,632 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Thu Mar 06 14:59:32 2014 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule Chiralnanotube_9_5_
|
||||
|
||||
XXXX_1:C1 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C210%00-1#1/1.5 C370/1.5
|
||||
XXXX_1:C2 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C4/1.5 C6/1.5
|
||||
XXXX_1:C3 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C12/1.5 C263%00-1#1/1.5
|
||||
XXXX_1:C4 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C3/1.5 C5/1.5
|
||||
XXXX_1:C5 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C4/1.5 C14/1.5 C16/1.5
|
||||
XXXX_1:C6 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C2/1.5 C7/1.5 C372/1.5
|
||||
XXXX_1:C7 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C8/1.5 C16/1.5
|
||||
XXXX_1:C8 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C9/1.5 C423/1.5
|
||||
XXXX_1:C9 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C18/1.5 C20/1.5
|
||||
XXXX_1:C10 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C424/1.5 C468/1.5
|
||||
XXXX_1:C11 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C468/1.5 C469/1.5
|
||||
XXXX_1:C12 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C3/1.5 C13/1.5 C315%00-1#1/1.5
|
||||
XXXX_1:C13 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12/1.5 C14/1.5 C28/1.5
|
||||
XXXX_1:C14 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C5/1.5 C13/1.5 C15/1.5
|
||||
XXXX_1:C15 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C14/1.5 C30/1.5 C32/1.5
|
||||
XXXX_1:C16 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C7/1.5 C5/1.5 C17/1.5
|
||||
XXXX_1:C17 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C16/1.5 C18/1.5 C32/1.5
|
||||
XXXX_1:C18 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C17/1.5 C9/1.5 C19/1.5
|
||||
XXXX_1:C19 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C18/1.5 C34/1.5 C36/1.5
|
||||
XXXX_1:C20 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C9/1.5 C10/1.5 C21/1.5
|
||||
XXXX_1:C21 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C20/1.5 C22/1.5 C36/1.5
|
||||
XXXX_1:C22 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C11/1.5 C21/1.5 C23/1.5
|
||||
XXXX_1:C23 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C22/1.5 C38/1.5 C40/1.5
|
||||
XXXX_1:C24 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C40/1.5 C469/1.5
|
||||
XXXX_1:C25 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C26/1.5 C471/1.5
|
||||
XXXX_1:C26 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C42/1.5 C44/1.5
|
||||
XXXX_1:C27 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C52/1.5 C421%00-1#1/1.5
|
||||
XXXX_1:C28 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C13/1.5 C29/1.5 C368%00-1#1/1.5
|
||||
XXXX_1:C29 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C28/1.5 C30/1.5 C52/1.5
|
||||
XXXX_1:C30 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C29/1.5 C31/1.5
|
||||
XXXX_1:C31 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C30/1.5 C54/1.5 C56/1.5
|
||||
XXXX_1:C32 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C15/1.5 C17/1.5 C33/1.5
|
||||
XXXX_1:C33 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C32/1.5 C34/1.5 C56/1.5
|
||||
XXXX_1:C34 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C19/1.5 C33/1.5 C35/1.5
|
||||
XXXX_1:C35 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C34/1.5 C58/1.5 C60/1.5
|
||||
XXXX_1:C36 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C21/1.5 C19/1.5 C37/1.5
|
||||
XXXX_1:C37 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C36/1.5 C38/1.5 C60/1.5
|
||||
XXXX_1:C38 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C23/1.5 C37/1.5 C39/1.5
|
||||
XXXX_1:C39 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C38/1.5 C62/1.5 C64/1.5
|
||||
XXXX_1:C40 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C24/1.5 C23/1.5 C41/1.5
|
||||
XXXX_1:C41 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C40/1.5 C42/1.5 C64/1.5
|
||||
XXXX_1:C42 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C26/1.5 C43/1.5
|
||||
XXXX_1:C43 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C42/1.5 C66/1.5 C68/1.5
|
||||
XXXX_1:C44 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C26/1.5 C45/1.5 C473/1.5
|
||||
XXXX_1:C45 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C46/1.5 C68/1.5
|
||||
XXXX_1:C46 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C47/1.5 C510/1.5
|
||||
XXXX_1:C47 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C70/1.5 C72/1.5
|
||||
XXXX_1:C48 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C511/1.5 C542/1.5
|
||||
XXXX_1:C49 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C76/1.5 C542/1.5
|
||||
XXXX_1:C50 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C27/1.5 C51/1.5 C420%00-1#1/1.5
|
||||
XXXX_1:C51 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C50/1.5 C81/1.5 C83/1.5
|
||||
XXXX_1:C52 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C29/1.5 C27/1.5 C53/1.5
|
||||
XXXX_1:C53 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C52/1.5 C54/1.5 C83/1.5
|
||||
XXXX_1:C54 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C31/1.5 C53/1.5 C55/1.5
|
||||
XXXX_1:C55 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C54/1.5 C85/1.5 C87/1.5
|
||||
XXXX_1:C56 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C33/1.5 C31/1.5 C57/1.5
|
||||
XXXX_1:C57 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C56/1.5 C58/1.5 C87/1.5
|
||||
XXXX_1:C58 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C57/1.5 C35/1.5 C59/1.5
|
||||
XXXX_1:C59 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C58/1.5 C89/1.5 C91/1.5
|
||||
XXXX_1:C60 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C37/1.5 C35/1.5 C61/1.5
|
||||
XXXX_1:C61 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C60/1.5 C62/1.5 C91/1.5
|
||||
XXXX_1:C62 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C39/1.5 C61/1.5 C63/1.5
|
||||
XXXX_1:C63 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C62/1.5 C93/1.5 C95/1.5
|
||||
XXXX_1:C64 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C41/1.5 C39/1.5 C65/1.5
|
||||
XXXX_1:C65 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C64/1.5 C66/1.5 C95/1.5
|
||||
XXXX_1:C66 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C43/1.5 C65/1.5 C67/1.5
|
||||
XXXX_1:C67 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C66/1.5 C97/1.5 C99/1.5
|
||||
XXXX_1:C68 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C45/1.5 C43/1.5 C69/1.5
|
||||
XXXX_1:C69 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C68/1.5 C70/1.5 C99/1.5
|
||||
XXXX_1:C70 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C47/1.5 C69/1.5 C71/1.5
|
||||
XXXX_1:C71 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C70/1.5 C101/1.5 C103/1.5
|
||||
XXXX_1:C72 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C47/1.5 C73/1.5
|
||||
XXXX_1:C73 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C72/1.5 C74/1.5 C103/1.5
|
||||
XXXX_1:C74 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C49/1.5 C75/1.5
|
||||
XXXX_1:C75 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C74/1.5 C105/1.5 C107/1.5
|
||||
XXXX_1:C76 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C49/1.5 C77/1.5 C515/1.5
|
||||
XXXX_1:C77 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C78/1.5 C107/1.5
|
||||
XXXX_1:C78 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C79/1.5 C544/1.5
|
||||
XXXX_1:C79 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C109/1.5 C111/1.5
|
||||
XXXX_1:C80 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C467%00-1#1/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C81 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80/1.5 C51/1.5 C82/1.5
|
||||
XXXX_1:C82 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C81/1.5 C118/1.5 C120/1.5
|
||||
XXXX_1:C83 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C53/1.5 C51/1.5 C84/1.5
|
||||
XXXX_1:C84 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C83/1.5 C85/1.5 C120/1.5
|
||||
XXXX_1:C85 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C84/1.5 C86/1.5
|
||||
XXXX_1:C86 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C85/1.5 C122/1.5 C124/1.5
|
||||
XXXX_1:C87 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C55/1.5 C57/1.5 C88/1.5
|
||||
XXXX_1:C88 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C87/1.5 C89/1.5 C124/1.5
|
||||
XXXX_1:C89 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C59/1.5 C88/1.5 C90/1.5
|
||||
XXXX_1:C90 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C89/1.5 C126/1.5 C128/1.5
|
||||
XXXX_1:C91 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C61/1.5 C59/1.5 C92/1.5
|
||||
XXXX_1:C92 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C91/1.5 C93/1.5 C128/1.5
|
||||
XXXX_1:C93 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C63/1.5 C92/1.5 C94/1.5
|
||||
XXXX_1:C94 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C93/1.5 C130/1.5 C132/1.5
|
||||
XXXX_1:C95 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C65/1.5 C63/1.5 C96/1.5
|
||||
XXXX_1:C96 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C95/1.5 C97/1.5 C132/1.5
|
||||
XXXX_1:C97 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C96/1.5 C67/1.5 C98/1.5
|
||||
XXXX_1:C98 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C97/1.5 C134/1.5 C136/1.5
|
||||
XXXX_1:C99 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C67/1.5 C69/1.5 C100/1.5
|
||||
XXXX_1:C100 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C99/1.5 C101/1.5 C136/1.5
|
||||
XXXX_1:C101 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C71/1.5 C100/1.5 C102/1.5
|
||||
XXXX_1:C102 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C101/1.5 C138/1.5 C140/1.5
|
||||
XXXX_1:C103 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C73/1.5 C71/1.5 C104/1.5
|
||||
XXXX_1:C104 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C103/1.5 C105/1.5 C140/1.5
|
||||
XXXX_1:C105 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C75/1.5 C104/1.5 C106/1.5
|
||||
XXXX_1:C106 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C105/1.5 C142/1.5 C144/1.5
|
||||
XXXX_1:C107 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C77/1.5 C75/1.5 C108/1.5
|
||||
XXXX_1:C108 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C107/1.5 C109/1.5 C144/1.5
|
||||
XXXX_1:C109 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C108/1.5 C110/1.5
|
||||
XXXX_1:C110 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C109/1.5 C146/1.5 C148/1.5
|
||||
XXXX_1:C111 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C79/1.5 C112/1.5 C546/1.5
|
||||
XXXX_1:C112 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C111/1.5 C113/1.5 C148/1.5
|
||||
XXXX_1:C113 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C114/1.5 C569/1.5
|
||||
XXXX_1:C114 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C150/1.5 C152/1.5
|
||||
XXXX_1:C115 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C570/1.5 C587/1.5
|
||||
XXXX_1:C116 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C156/1.5 C587/1.5
|
||||
XXXX_1:C117 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C161/1.5 C508%00-1#1/1.5
|
||||
XXXX_1:C118 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C82/1.5 C117/1.5 C119/1.5
|
||||
XXXX_1:C119 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C118/1.5 C163/1.5 C165/1.5
|
||||
XXXX_1:C120 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C84/1.5 C82/1.5 C121/1.5
|
||||
XXXX_1:C121 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C120/1.5 C122/1.5 C165/1.5
|
||||
XXXX_1:C122 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C86/1.5 C121/1.5 C123/1.5
|
||||
XXXX_1:C123 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C122/1.5 C167/1.5 C169/1.5
|
||||
XXXX_1:C124 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C88/1.5 C86/1.5 C125/1.5
|
||||
XXXX_1:C125 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C124/1.5 C126/1.5 C169/1.5
|
||||
XXXX_1:C126 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C90/1.5 C125/1.5 C127/1.5
|
||||
XXXX_1:C127 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C126/1.5 C171/1.5 C173/1.5
|
||||
XXXX_1:C128 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C92/1.5 C90/1.5 C129/1.5
|
||||
XXXX_1:C129 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C128/1.5 C130/1.5 C173/1.5
|
||||
XXXX_1:C130 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C129/1.5 C131/1.5
|
||||
XXXX_1:C131 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C130/1.5 C175/1.5 C177/1.5
|
||||
XXXX_1:C132 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C94/1.5 C96/1.5 C133/1.5
|
||||
XXXX_1:C133 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C132/1.5 C134/1.5 C177/1.5
|
||||
XXXX_1:C134 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C98/1.5 C133/1.5 C135/1.5
|
||||
XXXX_1:C135 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C134/1.5 C179/1.5 C181/1.5
|
||||
XXXX_1:C136 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C100/1.5 C98/1.5 C137/1.5
|
||||
XXXX_1:C137 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C136/1.5 C138/1.5 C181/1.5
|
||||
XXXX_1:C138 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C102/1.5 C137/1.5 C139/1.5
|
||||
XXXX_1:C139 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C138/1.5 C183/1.5 C185/1.5
|
||||
XXXX_1:C140 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C104/1.5 C102/1.5 C141/1.5
|
||||
XXXX_1:C141 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C140/1.5 C142/1.5 C185/1.5
|
||||
XXXX_1:C142 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C106/1.5 C143/1.5
|
||||
XXXX_1:C143 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C142/1.5 C187/1.5 C189/1.5
|
||||
XXXX_1:C144 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C106/1.5 C108/1.5 C145/1.5
|
||||
XXXX_1:C145 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C144/1.5 C146/1.5 C189/1.5
|
||||
XXXX_1:C146 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C110/1.5 C145/1.5 C147/1.5
|
||||
XXXX_1:C147 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C146/1.5 C191/1.5 C193/1.5
|
||||
XXXX_1:C148 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C112/1.5 C110/1.5 C149/1.5
|
||||
XXXX_1:C149 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C148/1.5 C150/1.5 C193/1.5
|
||||
XXXX_1:C150 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C114/1.5 C149/1.5 C151/1.5
|
||||
XXXX_1:C151 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C150/1.5 C195/1.5 C197/1.5
|
||||
XXXX_1:C152 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C115/1.5 C114/1.5 C153/1.5
|
||||
XXXX_1:C153 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C152/1.5 C154/1.5 C197/1.5
|
||||
XXXX_1:C154 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C153/1.5 C155/1.5
|
||||
XXXX_1:C155 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C154/1.5 C199/1.5 C201/1.5
|
||||
XXXX_1:C156 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C157/1.5 C574/1.5
|
||||
XXXX_1:C157 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C158/1.5 C201/1.5
|
||||
XXXX_1:C158 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C159/1.5 C589/1.5
|
||||
XXXX_1:C159 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C203/1.5 C205/1.5
|
||||
XXXX_1:C160 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C213/1.5 C567%00-1#1/1.5
|
||||
XXXX_1:C161 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C117/1.5 C162/1.5 C541%00-1#1/1.5
|
||||
XXXX_1:C162 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C161/1.5 C163/1.5 C213/1.5
|
||||
XXXX_1:C163 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C162/1.5 C119/1.5 C164/1.5
|
||||
XXXX_1:C164 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C163/1.5 C215/1.5 C217/1.5
|
||||
XXXX_1:C165 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C121/1.5 C119/1.5 C166/1.5
|
||||
XXXX_1:C166 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C165/1.5 C167/1.5 C217/1.5
|
||||
XXXX_1:C167 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C166/1.5 C168/1.5
|
||||
XXXX_1:C168 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C167/1.5 C219/1.5 C221/1.5
|
||||
XXXX_1:C169 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C123/1.5 C125/1.5 C170/1.5
|
||||
XXXX_1:C170 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C169/1.5 C171/1.5 C221/1.5
|
||||
XXXX_1:C171 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C127/1.5 C170/1.5 C172/1.5
|
||||
XXXX_1:C172 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C171/1.5 C223/1.5 C225/1.5
|
||||
XXXX_1:C173 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C129/1.5 C127/1.5 C174/1.5
|
||||
XXXX_1:C174 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C173/1.5 C175/1.5 C225/1.5
|
||||
XXXX_1:C175 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C131/1.5 C174/1.5 C176/1.5
|
||||
XXXX_1:C176 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C175/1.5 C227/1.5 C229/1.5
|
||||
XXXX_1:C177 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C133/1.5 C131/1.5 C178/1.5
|
||||
XXXX_1:C178 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C177/1.5 C179/1.5 C229/1.5
|
||||
XXXX_1:C179 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C178/1.5 C135/1.5 C180/1.5
|
||||
XXXX_1:C180 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C179/1.5 C231/1.5 C233/1.5
|
||||
XXXX_1:C181 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C137/1.5 C135/1.5 C182/1.5
|
||||
XXXX_1:C182 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C181/1.5 C183/1.5 C233/1.5
|
||||
XXXX_1:C183 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C139/1.5 C182/1.5 C184/1.5
|
||||
XXXX_1:C184 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C183/1.5 C235/1.5 C237/1.5
|
||||
XXXX_1:C185 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C141/1.5 C139/1.5 C186/1.5
|
||||
XXXX_1:C186 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C185/1.5 C187/1.5 C237/1.5
|
||||
XXXX_1:C187 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C143/1.5 C186/1.5 C188/1.5
|
||||
XXXX_1:C188 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C187/1.5 C239/1.5 C241/1.5
|
||||
XXXX_1:C189 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C145/1.5 C143/1.5 C190/1.5
|
||||
XXXX_1:C190 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C189/1.5 C191/1.5 C241/1.5
|
||||
XXXX_1:C191 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C147/1.5 C190/1.5 C192/1.5
|
||||
XXXX_1:C192 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C191/1.5 C243/1.5 C245/1.5
|
||||
XXXX_1:C193 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C149/1.5 C147/1.5 C194/1.5
|
||||
XXXX_1:C194 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C193/1.5 C195/1.5 C245/1.5
|
||||
XXXX_1:C195 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C151/1.5 C196/1.5
|
||||
XXXX_1:C196 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C195/1.5 C247/1.5 C249/1.5
|
||||
XXXX_1:C197 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C153/1.5 C151/1.5 C198/1.5
|
||||
XXXX_1:C198 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C197/1.5 C199/1.5 C249/1.5
|
||||
XXXX_1:C199 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C155/1.5 C198/1.5 C200/1.5
|
||||
XXXX_1:C200 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C199/1.5 C251/1.5 C253/1.5
|
||||
XXXX_1:C201 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C157/1.5 C155/1.5 C202/1.5
|
||||
XXXX_1:C202 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C201/1.5 C203/1.5 C253/1.5
|
||||
XXXX_1:C203 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C202/1.5 C204/1.5
|
||||
XXXX_1:C204 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C203/1.5 C255/1.5 C257/1.5
|
||||
XXXX_1:C205 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C159/1.5 C206/1.5 C591/1.5
|
||||
XXXX_1:C206 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C207/1.5 C257/1.5
|
||||
XXXX_1:C207 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C206/1.5 C208/1.5 C600/1.5
|
||||
XXXX_1:C208 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C207/1.5 C259/1.5 C261/1.5
|
||||
XXXX_1:C209 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C601/1.5 C604/1.5
|
||||
XXXX_1:C210 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1%001#1/1.5 C263/1.5 C604/1.5
|
||||
XXXX_1:C211 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C212/1.5 C566%00-1#1/1.5
|
||||
XXXX_1:C212 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C211/1.5 C264/1.5 C266/1.5
|
||||
XXXX_1:C213 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160/1.5 C162/1.5 C214/1.5
|
||||
XXXX_1:C214 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C213/1.5 C215/1.5 C266/1.5
|
||||
XXXX_1:C215 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C164/1.5 C214/1.5 C216/1.5
|
||||
XXXX_1:C216 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C215/1.5 C268/1.5 C270/1.5
|
||||
XXXX_1:C217 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C166/1.5 C164/1.5 C218/1.5
|
||||
XXXX_1:C218 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C217/1.5 C219/1.5 C270/1.5
|
||||
XXXX_1:C219 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C168/1.5 C218/1.5 C220/1.5
|
||||
XXXX_1:C220 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C219/1.5 C272/1.5 C274/1.5
|
||||
XXXX_1:C221 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C170/1.5 C168/1.5 C222/1.5
|
||||
XXXX_1:C222 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C221/1.5 C223/1.5 C274/1.5
|
||||
XXXX_1:C223 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C222/1.5 C172/1.5 C224/1.5
|
||||
XXXX_1:C224 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C223/1.5 C276/1.5 C278/1.5
|
||||
XXXX_1:C225 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C174/1.5 C172/1.5 C226/1.5
|
||||
XXXX_1:C226 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C225/1.5 C227/1.5 C278/1.5
|
||||
XXXX_1:C227 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C226/1.5 C228/1.5
|
||||
XXXX_1:C228 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C227/1.5 C280/1.5 C282/1.5
|
||||
XXXX_1:C229 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C176/1.5 C178/1.5 C230/1.5
|
||||
XXXX_1:C230 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C229/1.5 C231/1.5 C282/1.5
|
||||
XXXX_1:C231 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C180/1.5 C230/1.5 C232/1.5
|
||||
XXXX_1:C232 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C231/1.5 C284/1.5 C286/1.5
|
||||
XXXX_1:C233 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C182/1.5 C180/1.5 C234/1.5
|
||||
XXXX_1:C234 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C233/1.5 C235/1.5 C286/1.5
|
||||
XXXX_1:C235 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C184/1.5 C234/1.5 C236/1.5
|
||||
XXXX_1:C236 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C235/1.5 C288/1.5 C290/1.5
|
||||
XXXX_1:C237 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C186/1.5 C184/1.5 C238/1.5
|
||||
XXXX_1:C238 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C237/1.5 C239/1.5 C290/1.5
|
||||
XXXX_1:C239 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C238/1.5 C188/1.5 C240/1.5
|
||||
XXXX_1:C240 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C239/1.5 C292/1.5 C294/1.5
|
||||
XXXX_1:C241 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C188/1.5 C190/1.5 C242/1.5
|
||||
XXXX_1:C242 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C241/1.5 C243/1.5 C294/1.5
|
||||
XXXX_1:C243 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C192/1.5 C242/1.5 C244/1.5
|
||||
XXXX_1:C244 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C243/1.5 C296/1.5 C298/1.5
|
||||
XXXX_1:C245 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C194/1.5 C192/1.5 C246/1.5
|
||||
XXXX_1:C246 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C245/1.5 C247/1.5 C298/1.5
|
||||
XXXX_1:C247 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C196/1.5 C246/1.5 C248/1.5
|
||||
XXXX_1:C248 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C247/1.5 C300/1.5 C302/1.5
|
||||
XXXX_1:C249 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C198/1.5 C196/1.5 C250/1.5
|
||||
XXXX_1:C250 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C249/1.5 C251/1.5 C302/1.5
|
||||
XXXX_1:C251 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C200/1.5 C250/1.5 C252/1.5
|
||||
XXXX_1:C252 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C251/1.5 C304/1.5 C306/1.5
|
||||
XXXX_1:C253 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C202/1.5 C200/1.5 C254/1.5
|
||||
XXXX_1:C254 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C253/1.5 C255/1.5 C306/1.5
|
||||
XXXX_1:C255 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C204/1.5 C256/1.5
|
||||
XXXX_1:C256 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C255/1.5 C308/1.5 C310/1.5
|
||||
XXXX_1:C257 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C204/1.5 C206/1.5 C258/1.5
|
||||
XXXX_1:C258 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C257/1.5 C259/1.5 C310/1.5
|
||||
XXXX_1:C259 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C208/1.5 C258/1.5 C260/1.5
|
||||
XXXX_1:C260 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C259/1.5 C312/1.5 C314/1.5
|
||||
XXXX_1:C261 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C208/1.5 C262/1.5
|
||||
XXXX_1:C262 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C261/1.5 C263/1.5 C314/1.5
|
||||
XXXX_1:C263 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C210/1.5 C262/1.5 C3%001#1/1.5
|
||||
XXXX_1:C264 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C212/1.5 C265/1.5 C586%00-1#1/1.5
|
||||
XXXX_1:C265 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C264/1.5 C317/1.5 C319/1.5
|
||||
XXXX_1:C266 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C214/1.5 C212/1.5 C267/1.5
|
||||
XXXX_1:C267 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C266/1.5 C268/1.5 C319/1.5
|
||||
XXXX_1:C268 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C267/1.5 C216/1.5 C269/1.5
|
||||
XXXX_1:C269 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C268/1.5 C321/1.5 C323/1.5
|
||||
XXXX_1:C270 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C218/1.5 C216/1.5 C271/1.5
|
||||
XXXX_1:C271 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C270/1.5 C272/1.5 C323/1.5
|
||||
XXXX_1:C272 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C271/1.5 C273/1.5
|
||||
XXXX_1:C273 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C272/1.5 C325/1.5 C327/1.5
|
||||
XXXX_1:C274 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C220/1.5 C222/1.5 C275/1.5
|
||||
XXXX_1:C275 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C274/1.5 C276/1.5 C327/1.5
|
||||
XXXX_1:C276 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C224/1.5 C275/1.5 C277/1.5
|
||||
XXXX_1:C277 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C276/1.5 C329/1.5 C331/1.5
|
||||
XXXX_1:C278 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C226/1.5 C224/1.5 C279/1.5
|
||||
XXXX_1:C279 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C278/1.5 C280/1.5 C331/1.5
|
||||
XXXX_1:C280 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C228/1.5 C279/1.5 C281/1.5
|
||||
XXXX_1:C281 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C280/1.5 C333/1.5 C335/1.5
|
||||
XXXX_1:C282 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C230/1.5 C228/1.5 C283/1.5
|
||||
XXXX_1:C283 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C282/1.5 C284/1.5 C335/1.5
|
||||
XXXX_1:C284 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C232/1.5 C283/1.5 C285/1.5
|
||||
XXXX_1:C285 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C284/1.5 C337/1.5 C339/1.5
|
||||
XXXX_1:C286 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C234/1.5 C232/1.5 C287/1.5
|
||||
XXXX_1:C287 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C286/1.5 C288/1.5 C339/1.5
|
||||
XXXX_1:C288 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C287/1.5 C289/1.5
|
||||
XXXX_1:C289 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C288/1.5 C341/1.5 C343/1.5
|
||||
XXXX_1:C290 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C236/1.5 C238/1.5 C291/1.5
|
||||
XXXX_1:C291 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C290/1.5 C292/1.5 C343/1.5
|
||||
XXXX_1:C292 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C240/1.5 C291/1.5 C293/1.5
|
||||
XXXX_1:C293 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C292/1.5 C345/1.5 C347/1.5
|
||||
XXXX_1:C294 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C242/1.5 C240/1.5 C295/1.5
|
||||
XXXX_1:C295 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C294/1.5 C296/1.5 C347/1.5
|
||||
XXXX_1:C296 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C244/1.5 C295/1.5 C297/1.5
|
||||
XXXX_1:C297 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C296/1.5 C349/1.5 C351/1.5
|
||||
XXXX_1:C298 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C246/1.5 C244/1.5 C299/1.5
|
||||
XXXX_1:C299 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C298/1.5 C300/1.5 C351/1.5
|
||||
XXXX_1:C300 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C248/1.5 C301/1.5
|
||||
XXXX_1:C301 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C300/1.5 C353/1.5 C355/1.5
|
||||
XXXX_1:C302 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C248/1.5 C250/1.5 C303/1.5
|
||||
XXXX_1:C303 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C302/1.5 C304/1.5 C355/1.5
|
||||
XXXX_1:C304 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C252/1.5 C303/1.5 C305/1.5
|
||||
XXXX_1:C305 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C304/1.5 C357/1.5 C359/1.5
|
||||
XXXX_1:C306 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C254/1.5 C252/1.5 C307/1.5
|
||||
XXXX_1:C307 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C306/1.5 C308/1.5 C359/1.5
|
||||
XXXX_1:C308 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C256/1.5 C307/1.5 C309/1.5
|
||||
XXXX_1:C309 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C308/1.5 C361/1.5 C363/1.5
|
||||
XXXX_1:C310 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C258/1.5 C256/1.5 C311/1.5
|
||||
XXXX_1:C311 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C310/1.5 C312/1.5 C363/1.5
|
||||
XXXX_1:C312 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C260/1.5 C311/1.5 C313/1.5
|
||||
XXXX_1:C313 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C312/1.5 C365/1.5 C367/1.5
|
||||
XXXX_1:C314 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C262/1.5 C260/1.5 C315/1.5
|
||||
XXXX_1:C315 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C12%001#1/1.5 C314/1.5 C367/1.5
|
||||
XXXX_1:C316 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C369/1.5 C598%00-1#1/1.5
|
||||
XXXX_1:C317 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C316/1.5 C318/1.5
|
||||
XXXX_1:C318 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C317/1.5 C371/1.5 C373/1.5
|
||||
XXXX_1:C319 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C265/1.5 C267/1.5 C320/1.5
|
||||
XXXX_1:C320 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C319/1.5 C321/1.5 C373/1.5
|
||||
XXXX_1:C321 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C269/1.5 C320/1.5 C322/1.5
|
||||
XXXX_1:C322 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C321/1.5 C375/1.5 C377/1.5
|
||||
XXXX_1:C323 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C271/1.5 C269/1.5 C324/1.5
|
||||
XXXX_1:C324 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C323/1.5 C325/1.5 C377/1.5
|
||||
XXXX_1:C325 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C273/1.5 C324/1.5 C326/1.5
|
||||
XXXX_1:C326 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C325/1.5 C379/1.5 C381/1.5
|
||||
XXXX_1:C327 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C275/1.5 C273/1.5 C328/1.5
|
||||
XXXX_1:C328 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C327/1.5 C329/1.5 C381/1.5
|
||||
XXXX_1:C329 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C328/1.5 C277/1.5 C330/1.5
|
||||
XXXX_1:C330 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C329/1.5 C383/1.5 C385/1.5
|
||||
XXXX_1:C331 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C279/1.5 C277/1.5 C332/1.5
|
||||
XXXX_1:C332 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C331/1.5 C333/1.5 C385/1.5
|
||||
XXXX_1:C333 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C332/1.5 C334/1.5
|
||||
XXXX_1:C334 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C333/1.5 C387/1.5 C389/1.5
|
||||
XXXX_1:C335 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C281/1.5 C283/1.5 C336/1.5
|
||||
XXXX_1:C336 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C335/1.5 C337/1.5 C389/1.5
|
||||
XXXX_1:C337 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C285/1.5 C336/1.5 C338/1.5
|
||||
XXXX_1:C338 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C337/1.5 C391/1.5 C393/1.5
|
||||
XXXX_1:C339 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C287/1.5 C285/1.5 C340/1.5
|
||||
XXXX_1:C340 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C339/1.5 C341/1.5 C393/1.5
|
||||
XXXX_1:C341 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C289/1.5 C340/1.5 C342/1.5
|
||||
XXXX_1:C342 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C341/1.5 C395/1.5 C397/1.5
|
||||
XXXX_1:C343 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C291/1.5 C289/1.5 C344/1.5
|
||||
XXXX_1:C344 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C343/1.5 C345/1.5 C397/1.5
|
||||
XXXX_1:C345 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C344/1.5 C293/1.5 C346/1.5
|
||||
XXXX_1:C346 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C345/1.5 C399/1.5 C401/1.5
|
||||
XXXX_1:C347 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C295/1.5 C293/1.5 C348/1.5
|
||||
XXXX_1:C348 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C347/1.5 C349/1.5 C401/1.5
|
||||
XXXX_1:C349 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C297/1.5 C348/1.5 C350/1.5
|
||||
XXXX_1:C350 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C349/1.5 C403/1.5 C405/1.5
|
||||
XXXX_1:C351 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C299/1.5 C297/1.5 C352/1.5
|
||||
XXXX_1:C352 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C351/1.5 C353/1.5 C405/1.5
|
||||
XXXX_1:C353 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C301/1.5 C352/1.5 C354/1.5
|
||||
XXXX_1:C354 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C353/1.5 C407/1.5 C409/1.5
|
||||
XXXX_1:C355 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C303/1.5 C301/1.5 C356/1.5
|
||||
XXXX_1:C356 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C355/1.5 C357/1.5 C409/1.5
|
||||
XXXX_1:C357 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C305/1.5 C356/1.5 C358/1.5
|
||||
XXXX_1:C358 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C357/1.5 C411/1.5 C413/1.5
|
||||
XXXX_1:C359 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C307/1.5 C305/1.5 C360/1.5
|
||||
XXXX_1:C360 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C359/1.5 C361/1.5 C413/1.5
|
||||
XXXX_1:C361 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C309/1.5 C362/1.5
|
||||
XXXX_1:C362 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C361/1.5 C415/1.5 C417/1.5
|
||||
XXXX_1:C363 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C311/1.5 C309/1.5 C364/1.5
|
||||
XXXX_1:C364 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C363/1.5 C365/1.5 C417/1.5
|
||||
XXXX_1:C365 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C313/1.5 C364/1.5 C366/1.5
|
||||
XXXX_1:C366 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C365/1.5 C419/1.5 C421/1.5
|
||||
XXXX_1:C367 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C315/1.5 C313/1.5 C368/1.5
|
||||
XXXX_1:C368 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C367/1.5 C28%001#1/1.5 C421/1.5
|
||||
XXXX_1:C369 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C316/1.5 C370/1.5 C603%00-1#1/1.5
|
||||
XXXX_1:C370 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C1/1.5 C369/1.5 C371/1.5
|
||||
XXXX_1:C371 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C318/1.5 C370/1.5 C372/1.5
|
||||
XXXX_1:C372 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C6/1.5 C371/1.5 C422/1.5
|
||||
XXXX_1:C373 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C320/1.5 C318/1.5 C374/1.5
|
||||
XXXX_1:C374 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C373/1.5 C375/1.5 C422/1.5
|
||||
XXXX_1:C375 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C374/1.5 C322/1.5 C376/1.5
|
||||
XXXX_1:C376 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C375/1.5 C424/1.5 C425/1.5
|
||||
XXXX_1:C377 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C324/1.5 C322/1.5 C378/1.5
|
||||
XXXX_1:C378 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C377/1.5 C379/1.5 C425/1.5
|
||||
XXXX_1:C379 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C378/1.5 C380/1.5
|
||||
XXXX_1:C380 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C379/1.5 C427/1.5 C429/1.5
|
||||
XXXX_1:C381 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C326/1.5 C328/1.5 C382/1.5
|
||||
XXXX_1:C382 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C381/1.5 C383/1.5 C429/1.5
|
||||
XXXX_1:C383 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C330/1.5 C382/1.5 C384/1.5
|
||||
XXXX_1:C384 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C383/1.5 C431/1.5 C433/1.5
|
||||
XXXX_1:C385 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C332/1.5 C330/1.5 C386/1.5
|
||||
XXXX_1:C386 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C385/1.5 C387/1.5 C433/1.5
|
||||
XXXX_1:C387 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C334/1.5 C386/1.5 C388/1.5
|
||||
XXXX_1:C388 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C387/1.5 C435/1.5 C437/1.5
|
||||
XXXX_1:C389 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C336/1.5 C334/1.5 C390/1.5
|
||||
XXXX_1:C390 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C389/1.5 C391/1.5 C437/1.5
|
||||
XXXX_1:C391 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C390/1.5 C338/1.5 C392/1.5
|
||||
XXXX_1:C392 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C391/1.5 C439/1.5 C441/1.5
|
||||
XXXX_1:C393 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C340/1.5 C338/1.5 C394/1.5
|
||||
XXXX_1:C394 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C393/1.5 C395/1.5 C441/1.5
|
||||
XXXX_1:C395 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C394/1.5 C396/1.5
|
||||
XXXX_1:C396 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C395/1.5 C443/1.5 C445/1.5
|
||||
XXXX_1:C397 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C342/1.5 C344/1.5 C398/1.5
|
||||
XXXX_1:C398 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C397/1.5 C399/1.5 C445/1.5
|
||||
XXXX_1:C399 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C346/1.5 C398/1.5 C400/1.5
|
||||
XXXX_1:C400 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C399/1.5 C447/1.5 C449/1.5
|
||||
XXXX_1:C401 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C348/1.5 C346/1.5 C402/1.5
|
||||
XXXX_1:C402 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C401/1.5 C403/1.5 C449/1.5
|
||||
XXXX_1:C403 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C350/1.5 C402/1.5 C404/1.5
|
||||
XXXX_1:C404 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C403/1.5 C451/1.5 C453/1.5
|
||||
XXXX_1:C405 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C352/1.5 C350/1.5 C406/1.5
|
||||
XXXX_1:C406 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C405/1.5 C407/1.5 C453/1.5
|
||||
XXXX_1:C407 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C406/1.5 C354/1.5 C408/1.5
|
||||
XXXX_1:C408 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C407/1.5 C455/1.5 C457/1.5
|
||||
XXXX_1:C409 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C354/1.5 C356/1.5 C410/1.5
|
||||
XXXX_1:C410 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C409/1.5 C411/1.5 C457/1.5
|
||||
XXXX_1:C411 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C358/1.5 C410/1.5 C412/1.5
|
||||
XXXX_1:C412 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C411/1.5 C459/1.5 C461/1.5
|
||||
XXXX_1:C413 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C360/1.5 C358/1.5 C414/1.5
|
||||
XXXX_1:C414 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C413/1.5 C415/1.5 C461/1.5
|
||||
XXXX_1:C415 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C362/1.5 C414/1.5 C416/1.5
|
||||
XXXX_1:C416 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C415/1.5 C463/1.5 C465/1.5
|
||||
XXXX_1:C417 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C364/1.5 C362/1.5 C418/1.5
|
||||
XXXX_1:C418 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C417/1.5 C419/1.5 C465/1.5
|
||||
XXXX_1:C419 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C366/1.5 C418/1.5 C420/1.5
|
||||
XXXX_1:C420 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C419/1.5 C50%001#1/1.5 C467/1.5
|
||||
XXXX_1:C421 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C368/1.5 C366/1.5 C27%001#1/1.5
|
||||
XXXX_1:C422 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C372/1.5 C374/1.5 C423/1.5
|
||||
XXXX_1:C423 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C8/1.5 C422/1.5 C424/1.5
|
||||
XXXX_1:C424 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C10/1.5 C376/1.5 C423/1.5
|
||||
XXXX_1:C425 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C378/1.5 C376/1.5 C426/1.5
|
||||
XXXX_1:C426 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C425/1.5 C427/1.5 C468/1.5
|
||||
XXXX_1:C427 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C380/1.5 C426/1.5 C428/1.5
|
||||
XXXX_1:C428 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C427/1.5 C469/1.5 C470/1.5
|
||||
XXXX_1:C429 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C382/1.5 C380/1.5 C430/1.5
|
||||
XXXX_1:C430 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C429/1.5 C431/1.5 C470/1.5
|
||||
XXXX_1:C431 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C384/1.5 C430/1.5 C432/1.5
|
||||
XXXX_1:C432 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C431/1.5 C472/1.5 C474/1.5
|
||||
XXXX_1:C433 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C386/1.5 C384/1.5 C434/1.5
|
||||
XXXX_1:C434 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C433/1.5 C435/1.5 C474/1.5
|
||||
XXXX_1:C435 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C434/1.5 C436/1.5
|
||||
XXXX_1:C436 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C435/1.5 C476/1.5 C478/1.5
|
||||
XXXX_1:C437 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C388/1.5 C390/1.5 C438/1.5
|
||||
XXXX_1:C438 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C437/1.5 C439/1.5 C478/1.5
|
||||
XXXX_1:C439 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C392/1.5 C438/1.5 C440/1.5
|
||||
XXXX_1:C440 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C439/1.5 C480/1.5 C482/1.5
|
||||
XXXX_1:C441 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C394/1.5 C392/1.5 C442/1.5
|
||||
XXXX_1:C442 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C441/1.5 C443/1.5 C482/1.5
|
||||
XXXX_1:C443 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C396/1.5 C442/1.5 C444/1.5
|
||||
XXXX_1:C444 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C443/1.5 C484/1.5 C486/1.5
|
||||
XXXX_1:C445 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C398/1.5 C396/1.5 C446/1.5
|
||||
XXXX_1:C446 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C445/1.5 C447/1.5 C486/1.5
|
||||
XXXX_1:C447 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C400/1.5 C446/1.5 C448/1.5
|
||||
XXXX_1:C448 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C447/1.5 C488/1.5 C490/1.5
|
||||
XXXX_1:C449 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C402/1.5 C400/1.5 C450/1.5
|
||||
XXXX_1:C450 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C449/1.5 C451/1.5 C490/1.5
|
||||
XXXX_1:C451 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C450/1.5 C452/1.5
|
||||
XXXX_1:C452 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C451/1.5 C492/1.5 C494/1.5
|
||||
XXXX_1:C453 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C404/1.5 C406/1.5 C454/1.5
|
||||
XXXX_1:C454 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C453/1.5 C455/1.5 C494/1.5
|
||||
XXXX_1:C455 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C408/1.5 C454/1.5 C456/1.5
|
||||
XXXX_1:C456 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C455/1.5 C496/1.5 C498/1.5
|
||||
XXXX_1:C457 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C410/1.5 C408/1.5 C458/1.5
|
||||
XXXX_1:C458 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C457/1.5 C459/1.5 C498/1.5
|
||||
XXXX_1:C459 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C412/1.5 C458/1.5 C460/1.5
|
||||
XXXX_1:C460 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C459/1.5 C500/1.5 C502/1.5
|
||||
XXXX_1:C461 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C414/1.5 C412/1.5 C462/1.5
|
||||
XXXX_1:C462 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C461/1.5 C463/1.5 C502/1.5
|
||||
XXXX_1:C463 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C416/1.5 C464/1.5
|
||||
XXXX_1:C464 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C463/1.5 C504/1.5 C506/1.5
|
||||
XXXX_1:C465 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C416/1.5 C418/1.5 C466/1.5
|
||||
XXXX_1:C466 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C465/1.5 C467/1.5 C506/1.5
|
||||
XXXX_1:C467 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C420/1.5 C80%001#1/1.5 C466/1.5
|
||||
XXXX_1:C468 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C426/1.5 C10/1.5 C11/1.5
|
||||
XXXX_1:C469 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C24/1.5 C11/1.5
|
||||
XXXX_1:C470 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C428/1.5 C430/1.5 C471/1.5
|
||||
XXXX_1:C471 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C25/1.5 C470/1.5 C472/1.5
|
||||
XXXX_1:C472 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C432/1.5 C471/1.5 C473/1.5
|
||||
XXXX_1:C473 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C44/1.5 C472/1.5 C509/1.5
|
||||
XXXX_1:C474 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C434/1.5 C432/1.5 C475/1.5
|
||||
XXXX_1:C475 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C474/1.5 C476/1.5 C509/1.5
|
||||
XXXX_1:C476 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C436/1.5 C475/1.5 C477/1.5
|
||||
XXXX_1:C477 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C476/1.5 C511/1.5 C512/1.5
|
||||
XXXX_1:C478 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C438/1.5 C436/1.5 C479/1.5
|
||||
XXXX_1:C479 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C478/1.5 C480/1.5 C512/1.5
|
||||
XXXX_1:C480 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C440/1.5 C479/1.5 C481/1.5
|
||||
XXXX_1:C481 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C480/1.5 C514/1.5 C516/1.5
|
||||
XXXX_1:C482 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C442/1.5 C440/1.5 C483/1.5
|
||||
XXXX_1:C483 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C482/1.5 C484/1.5 C516/1.5
|
||||
XXXX_1:C484 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C483/1.5 C485/1.5
|
||||
XXXX_1:C485 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C484/1.5 C518/1.5 C520/1.5
|
||||
XXXX_1:C486 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C444/1.5 C446/1.5 C487/1.5
|
||||
XXXX_1:C487 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C486/1.5 C488/1.5 C520/1.5
|
||||
XXXX_1:C488 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C448/1.5 C487/1.5 C489/1.5
|
||||
XXXX_1:C489 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C488/1.5 C522/1.5 C524/1.5
|
||||
XXXX_1:C490 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C450/1.5 C448/1.5 C491/1.5
|
||||
XXXX_1:C491 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C490/1.5 C492/1.5 C524/1.5
|
||||
XXXX_1:C492 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C452/1.5 C491/1.5 C493/1.5
|
||||
XXXX_1:C493 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C492/1.5 C526/1.5 C528/1.5
|
||||
XXXX_1:C494 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C454/1.5 C452/1.5 C495/1.5
|
||||
XXXX_1:C495 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C494/1.5 C496/1.5 C528/1.5
|
||||
XXXX_1:C496 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C495/1.5 C456/1.5 C497/1.5
|
||||
XXXX_1:C497 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C496/1.5 C530/1.5 C532/1.5
|
||||
XXXX_1:C498 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C458/1.5 C456/1.5 C499/1.5
|
||||
XXXX_1:C499 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C498/1.5 C500/1.5 C532/1.5
|
||||
XXXX_1:C500 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C460/1.5 C499/1.5 C501/1.5
|
||||
XXXX_1:C501 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C500/1.5 C534/1.5 C536/1.5
|
||||
XXXX_1:C502 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C462/1.5 C460/1.5 C503/1.5
|
||||
XXXX_1:C503 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C502/1.5 C504/1.5 C536/1.5
|
||||
XXXX_1:C504 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C464/1.5 C503/1.5 C505/1.5
|
||||
XXXX_1:C505 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C504/1.5 C538/1.5 C540/1.5
|
||||
XXXX_1:C506 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C466/1.5 C464/1.5 C507/1.5
|
||||
XXXX_1:C507 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C506/1.5 C508/1.5 C540/1.5
|
||||
XXXX_1:C508 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C80%001#1/1.5 C507/1.5 C117%001#1/1.5
|
||||
XXXX_1:C509 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C475/1.5 C473/1.5 C510/1.5
|
||||
XXXX_1:C510 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C46/1.5 C509/1.5 C511/1.5
|
||||
XXXX_1:C511 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C48/1.5 C477/1.5 C510/1.5
|
||||
XXXX_1:C512 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C477/1.5 C479/1.5 C513/1.5
|
||||
XXXX_1:C513 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C512/1.5 C514/1.5 C542/1.5
|
||||
XXXX_1:C514 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C481/1.5 C513/1.5 C515/1.5
|
||||
XXXX_1:C515 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C76/1.5 C514/1.5 C543/1.5
|
||||
XXXX_1:C516 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C483/1.5 C481/1.5 C517/1.5
|
||||
XXXX_1:C517 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C516/1.5 C518/1.5 C543/1.5
|
||||
XXXX_1:C518 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C485/1.5 C517/1.5 C519/1.5
|
||||
XXXX_1:C519 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C518/1.5 C545/1.5 C547/1.5
|
||||
XXXX_1:C520 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C487/1.5 C485/1.5 C521/1.5
|
||||
XXXX_1:C521 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C520/1.5 C522/1.5 C547/1.5
|
||||
XXXX_1:C522 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C521/1.5 C489/1.5 C523/1.5
|
||||
XXXX_1:C523 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C522/1.5 C549/1.5 C551/1.5
|
||||
XXXX_1:C524 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C491/1.5 C489/1.5 C525/1.5
|
||||
XXXX_1:C525 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C524/1.5 C526/1.5 C551/1.5
|
||||
XXXX_1:C526 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C525/1.5 C527/1.5
|
||||
XXXX_1:C527 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C526/1.5 C553/1.5 C555/1.5
|
||||
XXXX_1:C528 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C493/1.5 C495/1.5 C529/1.5
|
||||
XXXX_1:C529 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C528/1.5 C530/1.5 C555/1.5
|
||||
XXXX_1:C530 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C497/1.5 C529/1.5 C531/1.5
|
||||
XXXX_1:C531 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C530/1.5 C557/1.5 C559/1.5
|
||||
XXXX_1:C532 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C499/1.5 C497/1.5 C533/1.5
|
||||
XXXX_1:C533 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C532/1.5 C534/1.5 C559/1.5
|
||||
XXXX_1:C534 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C501/1.5 C533/1.5 C535/1.5
|
||||
XXXX_1:C535 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C534/1.5 C561/1.5 C563/1.5
|
||||
XXXX_1:C536 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C503/1.5 C501/1.5 C537/1.5
|
||||
XXXX_1:C537 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C536/1.5 C538/1.5 C563/1.5
|
||||
XXXX_1:C538 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C537/1.5 C505/1.5 C539/1.5
|
||||
XXXX_1:C539 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C538/1.5 C565/1.5 C567/1.5
|
||||
XXXX_1:C540 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C505/1.5 C507/1.5 C541/1.5
|
||||
XXXX_1:C541 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C540/1.5 C161%001#1/1.5 C567/1.5
|
||||
XXXX_1:C542 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C513/1.5 C48/1.5 C49/1.5
|
||||
XXXX_1:C543 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C517/1.5 C515/1.5 C544/1.5
|
||||
XXXX_1:C544 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C78/1.5 C543/1.5 C545/1.5
|
||||
XXXX_1:C545 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C544/1.5 C546/1.5
|
||||
XXXX_1:C546 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C545/1.5 C111/1.5 C568/1.5
|
||||
XXXX_1:C547 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C519/1.5 C521/1.5 C548/1.5
|
||||
XXXX_1:C548 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C547/1.5 C549/1.5 C568/1.5
|
||||
XXXX_1:C549 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C523/1.5 C548/1.5 C550/1.5
|
||||
XXXX_1:C550 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C549/1.5 C570/1.5 C571/1.5
|
||||
XXXX_1:C551 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C525/1.5 C523/1.5 C552/1.5
|
||||
XXXX_1:C552 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C551/1.5 C553/1.5 C571/1.5
|
||||
XXXX_1:C553 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C527/1.5 C552/1.5 C554/1.5
|
||||
XXXX_1:C554 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C553/1.5 C573/1.5 C575/1.5
|
||||
XXXX_1:C555 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C529/1.5 C527/1.5 C556/1.5
|
||||
XXXX_1:C556 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C555/1.5 C557/1.5 C575/1.5
|
||||
XXXX_1:C557 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C556/1.5 C531/1.5 C558/1.5
|
||||
XXXX_1:C558 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C557/1.5 C577/1.5 C579/1.5
|
||||
XXXX_1:C559 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C533/1.5 C531/1.5 C560/1.5
|
||||
XXXX_1:C560 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C559/1.5 C561/1.5 C579/1.5
|
||||
XXXX_1:C561 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C560/1.5 C562/1.5
|
||||
XXXX_1:C562 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C561/1.5 C581/1.5 C583/1.5
|
||||
XXXX_1:C563 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C535/1.5 C537/1.5 C564/1.5
|
||||
XXXX_1:C564 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C563/1.5 C565/1.5 C583/1.5
|
||||
XXXX_1:C565 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C539/1.5 C564/1.5 C566/1.5
|
||||
XXXX_1:C566 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C565/1.5 C211%001#1/1.5 C585/1.5
|
||||
XXXX_1:C567 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C160%001#1/1.5 C541/1.5 C539/1.5
|
||||
XXXX_1:C568 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C548/1.5 C546/1.5 C569/1.5
|
||||
XXXX_1:C569 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C113/1.5 C568/1.5 C570/1.5
|
||||
XXXX_1:C570 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C569/1.5 C550/1.5 C115/1.5
|
||||
XXXX_1:C571 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C552/1.5 C550/1.5 C572/1.5
|
||||
XXXX_1:C572 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C571/1.5 C573/1.5 C587/1.5
|
||||
XXXX_1:C573 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C572/1.5 C574/1.5
|
||||
XXXX_1:C574 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C156/1.5 C573/1.5 C588/1.5
|
||||
XXXX_1:C575 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C554/1.5 C556/1.5 C576/1.5
|
||||
XXXX_1:C576 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C575/1.5 C577/1.5 C588/1.5
|
||||
XXXX_1:C577 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C558/1.5 C576/1.5 C578/1.5
|
||||
XXXX_1:C578 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C577/1.5 C590/1.5 C592/1.5
|
||||
XXXX_1:C579 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C560/1.5 C558/1.5 C580/1.5
|
||||
XXXX_1:C580 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C579/1.5 C581/1.5 C592/1.5
|
||||
XXXX_1:C581 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C562/1.5 C580/1.5 C582/1.5
|
||||
XXXX_1:C582 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C581/1.5 C594/1.5 C596/1.5
|
||||
XXXX_1:C583 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C564/1.5 C562/1.5 C584/1.5
|
||||
XXXX_1:C584 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C583/1.5 C585/1.5 C596/1.5
|
||||
XXXX_1:C585 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C584/1.5 C566/1.5 C586/1.5
|
||||
XXXX_1:C586 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C585/1.5 C264%001#1/1.5 C598/1.5
|
||||
XXXX_1:C587 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C116/1.5 C572/1.5 C115/1.5
|
||||
XXXX_1:C588 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C576/1.5 C574/1.5 C589/1.5
|
||||
XXXX_1:C589 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C158/1.5 C588/1.5 C590/1.5
|
||||
XXXX_1:C590 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C589/1.5 C578/1.5 C591/1.5
|
||||
XXXX_1:C591 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C205/1.5 C590/1.5 C599/1.5
|
||||
XXXX_1:C592 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C580/1.5 C578/1.5 C593/1.5
|
||||
XXXX_1:C593 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C592/1.5 C594/1.5 C599/1.5
|
||||
XXXX_1:C594 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C593/1.5 C595/1.5
|
||||
XXXX_1:C595 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C594/1.5 C601/1.5 C602/1.5
|
||||
XXXX_1:C596 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C582/1.5 C584/1.5 C597/1.5
|
||||
XXXX_1:C597 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C596/1.5 C598/1.5 C602/1.5
|
||||
XXXX_1:C598 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C586/1.5 C316%001#1/1.5 C597/1.5
|
||||
XXXX_1:C599 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C593/1.5 C591/1.5 C600/1.5
|
||||
XXXX_1:C600 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C599/1.5 C207/1.5 C601/1.5
|
||||
XXXX_1:C601 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C595/1.5 C600/1.5 C209/1.5
|
||||
XXXX_1:C602 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C597/1.5 C595/1.5 C603/1.5
|
||||
XXXX_1:C603 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C369%001#1/1.5 C602/1.5 C604/1.5
|
||||
XXXX_1:C604 C cp ? 0 0 0.0000 0 1 8 1.0000 0.0000 C209/1.5 C210/1.5 C603/1.5
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,649 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=OFF
|
||||
input file for discover
|
||||
!DATE Mon Jul 14 13:41:23 1997
|
||||
N 17.047000885 14.098999977 3.625000000 THRN 1 n4 N -0.500
|
||||
HN3 16.238992691 14.681707382 3.886676073 THRN 1 hn H 0.360
|
||||
HN1 17.917675018 14.581335068 3.889913321 THRN 1 hn H 0.360
|
||||
HN2 17.039421082 13.939416885 2.607465982 THRN 1 hn H 0.360
|
||||
CA 16.966999054 12.784000397 4.337999821 THRN 1 ca C 0.320
|
||||
HA 16.972635269 11.928232193 3.662923098 THRN 1 h H 0.100
|
||||
C 15.685000420 12.755000114 5.132999897 THRN 1 c' C 0.380
|
||||
O 15.267999649 13.824999809 5.593999863 THRN 1 o' O -0.380
|
||||
CB 18.170000076 12.703000069 5.336999893 THRN 1 c1 C -0.070
|
||||
HB 18.120826721 13.621001244 5.922624588 THRN 1 h H 0.100
|
||||
OG1 19.333999634 12.829000473 4.462999821 THRN 1 oh O -0.380
|
||||
HG1 19.691650391 13.794054985 4.503693104 THRN 1 ho H 0.350
|
||||
CG2 18.149999619 11.545999527 6.303999901 THRN 1 c3 C -0.300
|
||||
HG21 19.007284164 11.616475105 6.973474979 THRN 1 h H 0.100
|
||||
HG22 17.230155945 11.575787544 6.888035774 THRN 1 h H 0.100
|
||||
HG23 18.198083878 10.608263016 5.750428200 THRN 1 h H 0.100
|
||||
N 15.114999771 11.555000305 5.264999866 THR 2 n N -0.500
|
||||
HN 15.528337479 10.717791557 4.830105782 THR 2 hn H 0.280
|
||||
CA 13.855999947 11.468999863 6.065999985 THR 2 ca C 0.120
|
||||
HA 13.508913994 12.491562843 6.214313030 THR 2 h H 0.100
|
||||
C 14.163999557 10.784999847 7.379000187 THR 2 c' C 0.380
|
||||
O 14.993000031 9.862000465 7.442999840 THR 2 o' O -0.380
|
||||
CB 12.732000351 10.711000443 5.261000156 THR 2 c1 C -0.070
|
||||
HB 11.753349304 10.621357918 5.732493877 THR 2 h H 0.100
|
||||
OG1 13.307999611 9.439000130 4.926000118 THR 2 oh O -0.380
|
||||
HG1 12.585855484 8.833214760 4.510751247 THR 2 ho H 0.350
|
||||
CG2 12.484000206 11.442000389 3.894999981 THR 2 c3 C -0.300
|
||||
HG21 11.803796768 10.849267006 3.283370495 THR 2 h H 0.100
|
||||
HG22 12.044157028 12.421771049 4.081242085 THR 2 h H 0.100
|
||||
HG23 13.431519508 11.563512802 3.370076180 THR 2 h H 0.100
|
||||
N 13.487999916 11.241000175 8.416999817 CYS 3 n N -0.500
|
||||
HN 12.810626030 12.002311707 8.267102242 CYS 3 hn H 0.280
|
||||
CA 13.659999847 10.706999779 9.786999702 CYS 3 ca C 0.120
|
||||
HA 14.238283157 9.783084869 9.778588295 CYS 3 h H 0.100
|
||||
C 12.269000053 10.430999756 10.322999954 CYS 3 c' C 0.380
|
||||
O 11.392999649 11.307999611 10.185000420 CYS 3 o' O -0.380
|
||||
CB 14.368000031 11.748000145 10.690999985 CYS 3 c2 C -0.300
|
||||
HB1 13.670405388 12.570071220 10.851186752 CYS 3 h H 0.100
|
||||
HB2 14.606354713 11.254445076 11.633172989 CYS 3 h H 0.100
|
||||
SG 15.885000229 12.425999641 10.015999794 CYS 3 s1 S 0.100
|
||||
N 12.019000053 9.272000313 10.928000450 CYS 4 n N -0.500
|
||||
HN 12.770128250 8.579818726 11.060630798 CYS 4 hn H 0.280
|
||||
CA 10.645999908 8.991000175 11.407999992 CYS 4 ca C 0.120
|
||||
HA 10.045209885 9.855814934 11.126492500 CYS 4 h H 0.100
|
||||
C 10.654000282 8.793000221 12.918999672 CYS 4 c' C 0.380
|
||||
O 11.659000397 8.295999527 13.491000175 CYS 4 o' O -0.380
|
||||
CB 10.057000160 7.751999855 10.682000160 CYS 4 c2 C -0.300
|
||||
HB1 10.731808662 6.925758839 10.905740738 CYS 4 h H 0.100
|
||||
HB2 9.122684479 7.521792412 11.194015503 CYS 4 h H 0.100
|
||||
SG 9.836999893 8.017999649 8.904000282 CYS 4 s1 S 0.100
|
||||
N 9.560999870 9.107999802 13.562999725 PRO 5 n N -0.420
|
||||
CA 9.447999954 9.034000397 15.012000084 PRO 5 ca C 0.060
|
||||
HA 10.341467857 9.534400940 15.385380745 PRO 5 h H 0.100
|
||||
CD 8.366000175 9.803999901 12.958000183 PRO 5 c2 C 0.060
|
||||
HD1 8.002507210 9.270477295 12.079748154 PRO 5 h H 0.100
|
||||
HD2 8.616027832 10.819077492 12.649448395 PRO 5 h H 0.100
|
||||
C 9.288000107 7.670000076 15.605999947 PRO 5 c' C 0.380
|
||||
O 9.489999771 7.519000053 16.819000244 PRO 5 o' O -0.380
|
||||
CB 8.229999542 9.956999779 15.345000267 PRO 5 c2 C -0.200
|
||||
HB1 7.714309216 9.644173622 16.252912521 PRO 5 h H 0.100
|
||||
HB2 8.527364731 10.997467041 15.475772858 PRO 5 h H 0.100
|
||||
CG 7.337999821 9.786000252 14.114000320 PRO 5 c2 C -0.200
|
||||
HG1 6.782078266 8.848659515 14.135046959 PRO 5 h H 0.100
|
||||
HG2 6.614880562 10.595389366 14.013560295 PRO 5 h H 0.100
|
||||
N 8.875000000 6.685999870 14.795999527 SER 6 n N -0.500
|
||||
HN 8.693690300 6.898229599 13.804543495 SER 6 hn H 0.280
|
||||
CA 8.673000336 5.314000130 15.279000282 SER 6 ca C 0.120
|
||||
HA 9.487320900 5.098019123 15.970617294 SER 6 h H 0.100
|
||||
C 8.753000259 4.375999928 14.083000183 SER 6 c' C 0.380
|
||||
O 8.725999832 4.857999802 12.923000336 SER 6 o' O -0.380
|
||||
CB 7.340000153 5.120999813 15.996000290 SER 6 c2 C -0.170
|
||||
HB1 7.303732872 4.135610104 16.460533142 SER 6 h H 0.100
|
||||
HB2 7.204785347 5.896010399 16.750438690 SER 6 h H 0.100
|
||||
OG 6.274000168 5.219999790 15.031000137 SER 6 oh O -0.380
|
||||
HG 6.086399078 6.211903572 14.826469421 SER 6 ho H 0.350
|
||||
N 8.880999565 3.075000048 14.357999802 ILE 7 n N -0.500
|
||||
HN 8.958233833 2.761164188 15.335978508 ILE 7 hn H 0.280
|
||||
CA 8.911999702 2.082999945 13.258000374 ILE 7 ca C 0.120
|
||||
HA 9.752125740 2.304961205 12.599957466 ILE 7 h H 0.100
|
||||
C 7.580999851 2.089999914 12.505999565 ILE 7 c' C 0.380
|
||||
O 7.670000076 2.030999899 11.244999886 ILE 7 o' O -0.380
|
||||
CB 9.206999779 0.676999986 13.923999786 ILE 7 c1 C -0.100
|
||||
HB 8.631069183 0.572530746 14.843504906 ILE 7 h H 0.100
|
||||
CG1 10.713999748 0.702000022 14.312000275 ILE 7 c2 C -0.200
|
||||
HG11 11.291265488 0.728613675 13.387794495 ILE 7 h H 0.100
|
||||
HG12 10.887344360 1.603095889 14.900283813 ILE 7 h H 0.100
|
||||
CG2 8.810999870 -0.476999998 12.968999863 ILE 7 c3 C -0.300
|
||||
HG21 9.032923698 -1.433422685 13.442394257 ILE 7 h H 0.100
|
||||
HG22 7.744652271 -0.418968171 12.750744820 ILE 7 h H 0.100
|
||||
HG23 9.376438141 -0.391609550 12.041049957 ILE 7 h H 0.100
|
||||
CD1 11.185000420 -0.515999973 15.142000198 ILE 7 c3 C -0.300
|
||||
HD11 11.020709038 -1.430322766 14.571805000 ILE 7 h H 0.100
|
||||
HD12 12.246717453 -0.414458960 15.366830826 ILE 7 h H 0.100
|
||||
HD13 10.619837761 -0.562440276 16.072879791 ILE 7 h H 0.100
|
||||
N 6.458000183 2.161999941 13.159000397 VAL 8 n N -0.500
|
||||
HN 6.476118088 2.187154531 14.188533783 VAL 8 hn H 0.280
|
||||
CA 5.144999981 2.209000111 12.453000069 VAL 8 ca C 0.120
|
||||
HA 5.026936531 1.265246391 11.920561790 VAL 8 h H 0.100
|
||||
C 5.114999771 3.378999949 11.461000443 VAL 8 c' C 0.380
|
||||
O 4.664000034 3.267999887 10.343000412 VAL 8 o' O -0.380
|
||||
CB 3.994999886 2.354000092 13.477999687 VAL 8 c1 C -0.100
|
||||
HB 4.418568611 3.051678419 14.200449944 VAL 8 h H 0.100
|
||||
CG1 2.716000080 2.891000032 12.869000435 VAL 8 c3 C -0.300
|
||||
HG11 1.981043458 3.059607983 13.656088829 VAL 8 h H 0.100
|
||||
HG12 2.923026085 3.831490993 12.358395576 VAL 8 h H 0.100
|
||||
HG13 2.322393417 2.168816090 12.153719902 VAL 8 h H 0.100
|
||||
CG2 3.757999897 1.031999946 14.208000183 VAL 8 c3 C -0.300
|
||||
HG21 3.374393702 0.292122275 13.505486488 VAL 8 h H 0.100
|
||||
HG22 4.697329521 0.676970363 14.631930351 VAL 8 h H 0.100
|
||||
HG23 3.033046246 1.182916164 15.007855415 VAL 8 h H 0.100
|
||||
N 5.605999947 4.546000004 11.940999985 ALA 9 n N -0.500
|
||||
HN 5.984637260 4.591287613 12.897809029 ALA 9 hn H 0.280
|
||||
CA 5.598000050 5.767000198 11.081999779 ALA 9 ca C 0.120
|
||||
HA 4.565777779 5.921326160 10.767674446 ALA 9 h H 0.100
|
||||
C 6.440999985 5.526999950 9.850000381 ALA 9 c' C 0.380
|
||||
O 6.052000046 5.933000088 8.744000435 ALA 9 o' O -0.380
|
||||
CB 6.021999836 6.977000237 11.890999794 ALA 9 c3 C -0.300
|
||||
HB1 5.950239658 7.871601582 11.272420883 ALA 9 h H 0.100
|
||||
HB2 5.369528770 7.081964016 12.757813454 ALA 9 h H 0.100
|
||||
HB3 7.051515102 6.848640919 12.225253105 ALA 9 h H 0.100
|
||||
N 7.646999836 4.908999920 10.005000114 ARG 10 n N -0.500
|
||||
HN 7.968383789 4.648912430 10.948380470 ARG 10 hn H 0.280
|
||||
CA 8.496000290 4.609000206 8.836999893 ARG 10 ca C 0.120
|
||||
HA 8.672454834 5.551135063 8.318015099 ARG 10 h H 0.100
|
||||
C 7.797999859 3.608999968 7.875999928 ARG 10 c' C 0.380
|
||||
O 7.877999783 3.778000116 6.651000023 ARG 10 o' O -0.380
|
||||
CB 9.847000122 4.019999981 9.305000305 ARG 10 c2 C -0.200
|
||||
HB1 10.292553902 4.780714035 9.946011543 ARG 10 h H 0.110
|
||||
HB2 9.592742920 3.191395044 9.965959549 ARG 10 h H 0.110
|
||||
CG 10.751999855 3.607000113 8.149000168 ARG 10 c2 C -0.200
|
||||
HG1 11.631093979 3.136696339 8.589575768 ARG 10 h H 0.130
|
||||
HG2 10.187005997 2.897431850 7.544521332 ARG 10 h H 0.130
|
||||
CD 11.225999832 4.698999882 7.243999958 ARG 10 c2 C -0.160
|
||||
HD1 11.795847893 4.300052166 6.404825211 ARG 10 h H 0.130
|
||||
HD2 10.397437096 5.319350719 6.902313709 ARG 10 h H 0.130
|
||||
NE 12.142999649 5.571000099 8.034999847 ARG 10 n N -0.560
|
||||
CZ 12.758000374 6.609000206 7.442999840 ARG 10 cr C 0.380
|
||||
NH1 12.538999557 6.932000160 6.157999992 ARG 10 n2 N -0.560
|
||||
HH11 11.887275696 6.371951103 5.590105534 ARG 10 hn H 0.280
|
||||
HH12 13.022671700 7.739827156 5.740416050 ARG 10 hn H 0.280
|
||||
NH2 13.600999832 7.322000027 8.201999664 ARG 10 n2 N -0.560
|
||||
HH21 13.756224632 7.059009075 9.185687065 ARG 10 hn H 0.280
|
||||
HH22 14.093895912 8.133021355 7.801752567 ARG 10 hn H 0.280
|
||||
N 7.185999870 2.582000017 8.444999695 SER 11 n N -0.500
|
||||
HN 7.181996822 2.472300768 9.469133377 SER 11 hn H 0.280
|
||||
CA 6.500000000 1.583999991 7.565000057 SER 11 ca C 0.120
|
||||
HA 7.232992172 1.158654571 6.879504681 SER 11 h H 0.100
|
||||
C 5.381999969 2.312999964 6.772999763 SER 11 c' C 0.380
|
||||
O 5.212999821 2.016000032 5.557000160 SER 11 o' O -0.380
|
||||
CB 5.907999992 0.462000012 8.399999619 SER 11 c2 C -0.170
|
||||
HB1 5.275885105 0.867496729 9.190001488 SER 11 h H 0.100
|
||||
HB2 5.339412212 -0.222457558 7.770455360 SER 11 h H 0.100
|
||||
OG 6.989999771 -0.272000015 9.012000084 SER 11 oh O -0.380
|
||||
HG 6.754035950 -0.477917194 9.993233681 SER 11 ho H 0.350
|
||||
N 4.647999763 3.181999922 7.446000099 ASN 12 n N -0.500
|
||||
HN 4.830713749 3.344167471 8.446608543 ASN 12 hn H 0.280
|
||||
CA 3.545000076 3.934999943 6.750999928 ASN 12 ca C 0.120
|
||||
HA 2.931945086 3.139469147 6.327450275 ASN 12 h H 0.100
|
||||
C 4.106999874 4.850999832 5.690999985 ASN 12 c' C 0.380
|
||||
O 3.536000013 5.000999928 4.617000103 ASN 12 o' O -0.380
|
||||
CB 2.663000107 4.677000046 7.748000145 ASN 12 c2 C -0.200
|
||||
HB1 3.340831280 5.294844151 8.336993217 ASN 12 h H 0.100
|
||||
HB2 2.070847750 5.373784065 7.154748440 ASN 12 h H 0.100
|
||||
CG 1.802000046 3.734999895 8.609999657 ASN 12 c' C 0.380
|
||||
OD1 1.567000031 2.612999916 8.164999962 ASN 12 o' O -0.380
|
||||
ND2 1.394000053 4.251999855 9.767000198 ASN 12 n2 N -0.560
|
||||
HD21 1.661958218 5.212530613 10.024837494 ASN 12 hn H 0.280
|
||||
HD22 0.810311615 3.691485643 10.404206276 ASN 12 hn H 0.280
|
||||
N 5.258999825 5.498000145 6.005000114 PHE 13 n N -0.500
|
||||
HN 5.665558815 5.373039246 6.943080425 PHE 13 hn H 0.280
|
||||
CA 5.928999901 6.357999802 5.054999828 PHE 13 ca C 0.120
|
||||
HA 5.242126465 7.176824093 4.840915680 PHE 13 h H 0.100
|
||||
C 6.303999901 5.578000069 3.799000025 PHE 13 c' C 0.380
|
||||
O 6.136000156 6.072000027 2.653000116 PHE 13 o' O -0.380
|
||||
CB 7.183000088 6.993999958 5.754000187 PHE 13 c2 C -0.200
|
||||
HB1 6.822110653 7.422051907 6.689217091 PHE 13 h H 0.100
|
||||
HB2 7.827757359 6.160566807 6.032885551 PHE 13 h H 0.100
|
||||
CG 7.883999825 8.005999565 4.882999897 PHE 13 cp C 0.000
|
||||
CD1 8.906000137 7.585999966 4.026999950 PHE 13 cp C -0.100
|
||||
HD1 9.200509071 6.536970615 3.996972561 PHE 13 h H 0.100
|
||||
CD2 7.532000065 9.373000145 4.982999802 PHE 13 cp C -0.100
|
||||
HD2 6.777885437 9.706417084 5.695912361 PHE 13 h H 0.100
|
||||
CE1 9.560000420 8.538999557 3.194000006 PHE 13 cp C -0.100
|
||||
HE1 10.356478691 8.246096611 2.509945869 PHE 13 h H 0.100
|
||||
CE2 8.175999641 10.281000137 4.144999981 PHE 13 cp C -0.100
|
||||
HE2 7.907211304 11.336964607 4.173122406 PHE 13 h H 0.100
|
||||
CZ 9.140999794 9.845000267 3.292000055 PHE 13 cp C -0.100
|
||||
HZ 9.614526749 10.580624580 2.641823530 PHE 13 h H 0.100
|
||||
N 6.900000095 4.389999866 3.989000082 ASN 14 n N -0.500
|
||||
HN 7.056817055 4.026083469 4.939722538 ASN 14 hn H 0.280
|
||||
CA 7.330999851 3.607000113 2.790999889 ASN 14 ca C 0.120
|
||||
HA 8.025202751 4.266238213 2.269859314 ASN 14 h H 0.100
|
||||
C 6.116000175 3.210000038 1.914999962 ASN 14 c' C 0.380
|
||||
O 6.239999771 3.144000053 0.684000015 ASN 14 o' O -0.380
|
||||
CB 8.145000458 2.404000044 3.240000010 ASN 14 c2 C -0.200
|
||||
HB1 7.607684612 1.901341796 4.044192791 ASN 14 h H 0.100
|
||||
HB2 8.238607407 1.714848042 2.400710344 ASN 14 h H 0.100
|
||||
CG 9.555000305 2.855999947 3.730000019 ASN 14 c' C 0.380
|
||||
OD1 10.012999535 3.894999981 3.322999954 ASN 14 o' O -0.380
|
||||
ND2 10.119999886 1.955999970 4.539000034 ASN 14 n2 N -0.560
|
||||
HD21 9.602790833 1.105753064 4.804471970 ASN 14 hn H 0.280
|
||||
HD22 11.072957993 2.112127066 4.897321224 ASN 14 hn H 0.280
|
||||
N 4.993000031 2.927000046 2.571000099 VAL 15 n N -0.500
|
||||
HN 4.955123901 2.932416916 3.600289106 VAL 15 hn H 0.280
|
||||
CA 3.782000065 2.598999977 1.741999984 VAL 15 ca C 0.120
|
||||
HA 4.121348858 1.813766837 1.066462040 VAL 15 h H 0.100
|
||||
C 3.296000004 3.871000051 1.003999949 VAL 15 c' C 0.380
|
||||
O 2.947000027 3.816999912 -0.188999996 VAL 15 o' O -0.380
|
||||
CB 2.697999954 1.952999949 2.608000040 VAL 15 c1 C -0.100
|
||||
HB 2.505213737 2.550559521 3.498986244 VAL 15 h H 0.100
|
||||
CG1 1.383999944 1.825999975 1.805999994 VAL 15 c3 C -0.300
|
||||
HG11 0.627347350 1.339950681 2.421900034 VAL 15 h H 0.100
|
||||
HG12 1.035640240 2.818121433 1.518877268 VAL 15 h H 0.100
|
||||
HG13 1.560454965 1.230180860 0.910475850 VAL 15 h H 0.100
|
||||
CG2 3.174000025 0.532999992 3.005000114 VAL 15 c3 C -0.300
|
||||
HG21 3.344338417 -0.058414809 2.105381727 VAL 15 h H 0.100
|
||||
HG22 4.101772785 0.605659664 3.572501659 VAL 15 h H 0.100
|
||||
HG23 2.411232710 0.051358268 3.616807222 VAL 15 h H 0.100
|
||||
N 3.321000099 4.986999989 1.720000029 CYS 16 n N -0.500
|
||||
HN 3.642014980 4.956790447 2.698231459 CYS 16 hn H 0.280
|
||||
CA 2.890000105 6.284999847 1.126000047 CYS 16 ca C 0.120
|
||||
HA 1.819724441 6.204565048 0.935894310 CYS 16 h H 0.100
|
||||
C 3.687000036 6.597000122 -0.111000001 CYS 16 c' C 0.380
|
||||
O 3.200000048 7.146999836 -1.103000045 CYS 16 o' O -0.380
|
||||
CB 3.039000034 7.368999958 2.240000010 CYS 16 c2 C -0.300
|
||||
HB1 2.427302361 7.046223164 3.082461596 CYS 16 h H 0.100
|
||||
HB2 4.076938152 7.344151497 2.571914196 CYS 16 h H 0.100
|
||||
SG 2.559000015 9.013999939 1.649000049 CYS 16 s1 S 0.100
|
||||
N 4.997000217 6.227000237 -0.100000001 ARG 17 n N -0.500
|
||||
HN 5.366806507 5.742030144 0.730028629 ARG 17 hn H 0.280
|
||||
CA 5.894999981 6.488999844 -1.213000059 ARG 17 ca C 0.120
|
||||
HA 5.606140137 7.505477905 -1.480268955 ARG 17 h H 0.100
|
||||
C 5.737999916 5.559999943 -2.408999920 ARG 17 c' C 0.380
|
||||
O 6.228000164 5.901000023 -3.506999969 ARG 17 o' O -0.380
|
||||
CB 7.369999886 6.506999969 -0.731000006 ARG 17 c2 C -0.200
|
||||
HB1 7.554117680 5.576966763 -0.193190947 ARG 17 h H 0.110
|
||||
HB2 8.006169319 6.572014809 -1.613701701 ARG 17 h H 0.110
|
||||
CG 7.717000008 7.686999798 0.206000000 ARG 17 c2 C -0.200
|
||||
HG1 6.892404079 7.845237732 0.901055515 ARG 17 h H 0.130
|
||||
HG2 8.617112160 7.442208767 0.769892812 ARG 17 h H 0.130
|
||||
CD 7.948999882 8.946999550 -0.615000010 ARG 17 c2 C -0.160
|
||||
HD1 7.120620728 9.063755989 -1.313753128 ARG 17 h H 0.130
|
||||
HD2 7.958537579 9.803778648 0.058749799 ARG 17 h H 0.130
|
||||
NE 9.211999893 8.855999947 -1.337000012 ARG 17 n N -0.560
|
||||
CZ 9.536999702 9.532999992 -2.430999994 ARG 17 cr C 0.380
|
||||
NH1 8.659000397 10.350000381 -3.032000065 ARG 17 n2 N -0.560
|
||||
HH11 7.687877178 10.401560783 -2.692646742 ARG 17 hn H 0.280
|
||||
HH12 8.956042290 10.925786018 -3.832710981 ARG 17 hn H 0.280
|
||||
NH2 10.793000221 9.491000175 -2.898999929 ARG 17 n2 N -0.560
|
||||
HH21 11.487204552 8.872345924 -2.456000090 ARG 17 hn H 0.280
|
||||
HH22 11.063426018 10.077307701 -3.701504469 ARG 17 hn H 0.280
|
||||
N 5.051000118 4.410999775 -2.203999996 LEU 18 n N -0.500
|
||||
HN 4.617259026 4.215945244 -1.290368676 LEU 18 hn H 0.280
|
||||
CA 4.933000088 3.430999994 -3.325999975 LEU 18 ca C 0.120
|
||||
HA 5.980045319 3.132587433 -3.378404140 LEU 18 h H 0.100
|
||||
C 4.396999836 4.013999939 -4.619999886 LEU 18 c' C 0.380
|
||||
O 4.987999916 3.755000114 -5.686999798 LEU 18 o' O -0.380
|
||||
CB 4.196000099 2.184000015 -2.862999916 LEU 18 c2 C -0.200
|
||||
HB1 3.339328766 2.530950308 -2.285211325 LEU 18 h H 0.100
|
||||
HB2 3.882649422 1.660040379 -3.765982628 LEU 18 h H 0.100
|
||||
CG 4.960000038 1.177999973 -1.991000056 LEU 18 c1 C -0.100
|
||||
HG 5.379372120 1.654240489 -1.104759574 LEU 18 h H 0.100
|
||||
CD1 3.907000065 0.097000003 -1.633999944 LEU 18 c3 C -0.300
|
||||
HD11 4.372385025 -0.676563323 -1.023166656 LEU 18 h H 0.100
|
||||
HD12 3.089181185 0.555318415 -1.077927470 LEU 18 h H 0.100
|
||||
HD13 3.518241882 -0.348654836 -2.549619913 LEU 18 h H 0.100
|
||||
CD2 6.129000187 0.606000006 -2.767999887 LEU 18 c3 C -0.300
|
||||
HD21 5.767732143 0.166402578 -3.697698832 LEU 18 h H 0.100
|
||||
HD22 6.839241505 1.401178122 -2.994605541 LEU 18 h H 0.100
|
||||
HD23 6.621874809 -0.161501810 -2.171245098 LEU 18 h H 0.100
|
||||
N 3.328999996 4.795000076 -4.543000221 PRO 19 n N -0.420
|
||||
CA 2.792000055 5.375999928 -5.796999931 PRO 19 ca C 0.060
|
||||
HA 2.750592709 4.562232971 -6.520994663 PRO 19 h H 0.100
|
||||
CD 2.421000004 4.940999985 -3.407999992 PRO 19 c2 C 0.060
|
||||
HD1 2.893075705 5.502179623 -2.601574659 PRO 19 h H 0.100
|
||||
HD2 2.129873276 3.967023134 -3.014662504 PRO 19 h H 0.100
|
||||
C 3.572999954 6.539999962 -6.322000027 PRO 19 c' C 0.380
|
||||
O 3.259999990 7.045000076 -7.421999931 PRO 19 o' O -0.380
|
||||
CB 1.358000040 5.765999794 -5.472000122 PRO 19 c2 C -0.200
|
||||
HB1 1.137144327 6.795158386 -5.755116940 PRO 19 h H 0.100
|
||||
HB2 0.636163235 5.061525822 -5.885241508 PRO 19 h H 0.100
|
||||
CG 1.223000050 5.693999767 -3.993000031 PRO 19 c2 C -0.200
|
||||
HG1 1.192069173 6.702612400 -3.580879211 PRO 19 h H 0.100
|
||||
HG2 0.303467065 5.167813301 -3.736705542 PRO 19 h H 0.100
|
||||
N 4.565000057 7.046999931 -5.559000015 GLY 20 n N -0.500
|
||||
HN 4.763685703 6.625352859 -4.640502453 GLY 20 hn H 0.280
|
||||
CA 5.366000175 8.190999985 -6.018000126 GLY 20 cg C 0.020
|
||||
HA1 6.411324024 7.914688587 -5.879978657 GLY 20 h H 0.100
|
||||
HA2 5.204787731 8.272821426 -7.092902660 GLY 20 h H 0.100
|
||||
C 5.006999969 9.480999947 -5.280000210 GLY 20 c' C 0.380
|
||||
O 5.534999847 10.510000229 -5.730000019 GLY 20 o' O -0.380
|
||||
N 4.181000233 9.437999725 -4.262000084 THR 21 n N -0.500
|
||||
HN 3.805485964 8.521671295 -3.978747845 THR 21 hn H 0.280
|
||||
CA 3.766999960 10.609000206 -3.513000011 THR 21 ca C 0.120
|
||||
HA 3.186850548 11.287978172 -4.137912750 THR 21 h H 0.100
|
||||
C 5.017000198 11.397000313 -3.042000055 THR 21 c' C 0.380
|
||||
O 5.947000027 10.756999969 -2.523000002 THR 21 o' O -0.380
|
||||
CB 2.992000103 10.187999725 -2.224999905 THR 21 c1 C -0.070
|
||||
HB 3.722551346 9.746408463 -1.547215223 THR 21 h H 0.100
|
||||
OG1 2.051000118 9.144000053 -2.622999907 THR 21 oh O -0.380
|
||||
HG1 1.135602355 9.567562103 -2.831667185 THR 21 ho H 0.350
|
||||
CG2 2.259999990 11.348999977 -1.550999999 THR 21 c3 C -0.300
|
||||
HG21 1.741620898 10.986124992 -0.663473487 THR 21 h H 0.100
|
||||
HG22 2.980043650 12.114913940 -1.262877345 THR 21 h H 0.100
|
||||
HG23 1.535783529 11.774766922 -2.245502472 THR 21 h H 0.100
|
||||
N 4.971000195 12.703000069 -3.176000118 PRO 22 n N -0.420
|
||||
CA 6.143000126 13.512999535 -2.696000099 PRO 22 ca C 0.060
|
||||
HA 7.038496494 13.344851494 -3.294257641 PRO 22 h H 0.100
|
||||
CD 3.963999987 13.567000389 -3.811000109 PRO 22 c2 C 0.060
|
||||
HD1 3.145355940 13.595741272 -3.091906309 PRO 22 h H 0.100
|
||||
HD2 3.722736835 13.055393219 -4.742746353 PRO 22 h H 0.100
|
||||
C 6.400000095 13.232999802 -1.225000024 PRO 22 c' C 0.380
|
||||
O 5.485000134 13.060999870 -0.381999999 PRO 22 o' O -0.380
|
||||
CB 5.703000069 14.968999863 -2.920000076 PRO 22 c2 C -0.200
|
||||
HB1 5.180837631 15.406009674 -2.068842649 PRO 22 h H 0.100
|
||||
HB2 6.486554623 15.606681824 -3.329272270 PRO 22 h H 0.100
|
||||
CG 4.676000118 14.892999649 -3.996000051 PRO 22 c2 C -0.200
|
||||
HG1 3.913127184 15.665482521 -3.899067879 PRO 22 h H 0.100
|
||||
HG2 5.117558002 14.866248131 -4.992198467 PRO 22 h H 0.100
|
||||
N 7.728000164 13.296999931 -0.921000004 GLU 23 n N -0.500
|
||||
HN 8.435604095 13.473001480 -1.648475647 GLU 23 hn H 0.280
|
||||
CA 8.114000320 13.102999687 0.500000000 GLU 23 ca C 0.120
|
||||
HA 7.816065788 12.094260216 0.785972416 GLU 23 h H 0.100
|
||||
C 7.427000046 14.072999954 1.409999967 GLU 23 c' C 0.380
|
||||
O 7.035999775 13.682000160 2.539999962 GLU 23 o' O -0.380
|
||||
CB 9.647999763 13.284999847 0.660000026 GLU 23 c2 C -0.200
|
||||
HB1 9.905550957 14.228507996 0.178793058 GLU 23 h H 0.100
|
||||
HB2 9.841214180 13.411215782 1.725287557 GLU 23 h H 0.100
|
||||
CG 10.439999580 12.093000412 0.063000001 GLU 23 c2 C -0.200
|
||||
HG1 9.979146957 11.185737610 0.453625947 GLU 23 h H 0.100
|
||||
HG2 10.252198219 12.100539207 -1.010673165 GLU 23 h H 0.100
|
||||
CD 11.940999985 12.170000076 0.391000003 GLU 23 c' C 0.380
|
||||
OE1 12.416000366 13.225000381 0.680999994 GLU 23 o' O -0.350
|
||||
OE2 12.538999557 11.069999695 0.291999996 GLU 23 oh O -0.380
|
||||
HE2 11.852339745 10.318097115 0.136945918 GLU 23 ho H 0.350
|
||||
N 7.211999893 15.333999634 0.966000021 ALA 24 n N -0.500
|
||||
HN 7.454528332 15.605654716 0.002525384 ALA 24 hn H 0.280
|
||||
CA 6.613999844 16.316999435 1.912999988 ALA 24 ca C 0.120
|
||||
HA 7.281579018 16.350204468 2.774008274 ALA 24 h H 0.100
|
||||
C 5.211999893 15.935999870 2.349999905 ALA 24 c' C 0.380
|
||||
O 4.782000065 16.166000366 3.494999886 ALA 24 o' O -0.380
|
||||
CB 6.605000019 17.694999695 1.246000051 ALA 24 c3 C -0.300
|
||||
HB1 6.237848759 18.439016342 1.952922821 ALA 24 h H 0.100
|
||||
HB2 7.617130280 17.956361771 0.937162876 ALA 24 h H 0.100
|
||||
HB3 5.953601360 17.672107697 0.372354269 ALA 24 h H 0.100
|
||||
N 4.445000172 15.317999840 1.404999971 ILE 25 n N -0.500
|
||||
HN 4.817237854 15.149471283 0.459517360 ILE 25 hn H 0.280
|
||||
CA 3.073999882 14.894000053 1.756000042 ILE 25 ca C 0.120
|
||||
HA 2.651019573 15.738821983 2.299565554 ILE 25 h H 0.100
|
||||
C 3.085000038 13.642999649 2.644999981 ILE 25 c' C 0.380
|
||||
O 2.315000057 13.522999763 3.578000069 ILE 25 o' O -0.380
|
||||
CB 2.203999996 14.637000084 0.462000012 ILE 25 c1 C -0.100
|
||||
HB 2.766484499 14.064008713 -0.275151134 ILE 25 h H 0.100
|
||||
CG1 1.815000057 16.048000336 -0.128999993 ILE 25 c2 C -0.200
|
||||
HG11 2.730222702 16.635150909 -0.204643890 ILE 25 h H 0.100
|
||||
HG12 1.443681121 15.888158798 -1.141261339 ILE 25 h H 0.100
|
||||
CG2 0.902999997 13.864000320 0.810999990 ILE 25 c3 C -0.300
|
||||
HG21 0.304098606 13.734000206 -0.090398379 ILE 25 h H 0.100
|
||||
HG22 1.159095764 12.886850357 1.220502138 ILE 25 h H 0.100
|
||||
HG23 0.331401974 14.427850723 1.548189402 ILE 25 h H 0.100
|
||||
CD1 0.755999982 16.760999680 0.757000029 ILE 25 c3 C -0.300
|
||||
HD11 1.158126354 16.905153275 1.759802103 ILE 25 h H 0.100
|
||||
HD12 0.510290921 17.729721069 0.321907312 ILE 25 h H 0.100
|
||||
HD13 -0.144283146 16.148948669 0.811632454 ILE 25 h H 0.100
|
||||
N 4.032000065 12.763999939 2.312999964 CYS 26 n N -0.500
|
||||
HN 4.636651039 12.911288261 1.492266655 CYS 26 hn H 0.280
|
||||
CA 4.179999828 11.548999786 3.187000036 CYS 26 ca C 0.120
|
||||
HA 3.168948889 11.146821976 3.251257181 CYS 26 h H 0.100
|
||||
C 4.631999969 11.944000244 4.596000195 CYS 26 c' C 0.380
|
||||
O 4.227000237 11.251999855 5.546999931 CYS 26 o' O -0.380
|
||||
CB 5.038000107 10.517999649 2.539000034 CYS 26 c2 C -0.300
|
||||
HB1 5.986673355 10.992624283 2.288298368 CYS 26 h H 0.100
|
||||
HB2 5.186637402 9.715300560 3.261275530 CYS 26 h H 0.100
|
||||
SG 4.348999977 9.793999672 1.021999955 CYS 26 s1 S 0.100
|
||||
N 5.407999992 13.012000084 4.693999767 ALA 27 n N -0.500
|
||||
HN 5.691634178 13.513016701 3.839930773 ALA 27 hn H 0.280
|
||||
CA 5.879000187 13.501999855 6.026000023 ALA 27 ca C 0.120
|
||||
HA 6.445541859 12.670074463 6.444367886 ALA 27 h H 0.100
|
||||
C 4.696000099 13.907999992 6.881999969 ALA 27 c' C 0.380
|
||||
O 4.527999878 13.421999931 8.024999619 ALA 27 o' O -0.380
|
||||
CB 6.880000114 14.614999771 5.829999924 ALA 27 c3 C -0.300
|
||||
HB1 7.267490864 14.930619240 6.798676968 ALA 27 h H 0.100
|
||||
HB2 7.702079296 14.259757042 5.208639622 ALA 27 h H 0.100
|
||||
HB3 6.394177914 15.459349632 5.340969563 ALA 27 h H 0.100
|
||||
N 3.826999903 14.802000046 6.357999802 THR 28 n N -0.500
|
||||
HN 3.955853701 15.176399231 5.407146454 THR 28 hn H 0.280
|
||||
CA 2.690999985 15.220999718 7.193999767 THR 28 ca C 0.120
|
||||
HA 3.191283464 15.484881401 8.125762939 THR 28 h H 0.100
|
||||
C 1.672000051 14.131999969 7.434000015 THR 28 c' C 0.380
|
||||
O 0.947000027 14.112000465 8.468000412 THR 28 o' O -0.380
|
||||
CB 1.985999942 16.520000458 6.613999844 THR 28 c1 C -0.070
|
||||
HB 1.055821180 16.708566666 7.150013447 THR 28 h H 0.100
|
||||
OG1 1.664000034 16.221000671 5.230000019 THR 28 oh O -0.380
|
||||
HG1 1.387834191 17.087430954 4.746335030 THR 28 ho H 0.350
|
||||
CG2 2.914000034 17.739000320 6.699999809 THR 28 c3 C -0.300
|
||||
HG21 2.420290470 18.604087830 6.257310867 THR 28 h H 0.100
|
||||
HG22 3.144372940 17.947925568 7.744690895 THR 28 h H 0.100
|
||||
HG23 3.837480545 17.532133102 6.159175873 THR 28 h H 0.100
|
||||
N 1.621000051 13.189999580 6.511000156 TYR 29 n N -0.500
|
||||
HN 2.223951578 13.259345055 5.678810120 TYR 29 hn H 0.280
|
||||
CA 0.714999974 12.045000076 6.657000065 TYR 29 ca C 0.120
|
||||
HA -0.294524491 12.413607597 6.838903904 TYR 29 h H 0.100
|
||||
C 1.125000000 11.125000000 7.815000057 TYR 29 c' C 0.380
|
||||
O 0.286000013 10.631999969 8.545000076 TYR 29 o' O -0.380
|
||||
CB 0.754999995 11.229000092 5.322000027 TYR 29 c2 C -0.200
|
||||
HB1 0.514248192 11.922528267 4.516296864 TYR 29 h H 0.100
|
||||
HB2 1.786919236 10.911371231 5.172484398 TYR 29 h H 0.100
|
||||
CG -0.202999994 10.043999672 5.354000092 TYR 29 cp C 0.000
|
||||
CD1 -1.547000051 10.336999893 5.644999981 TYR 29 cp C -0.100
|
||||
HD1 -1.844175816 11.365451813 5.850120068 TYR 29 h H 0.100
|
||||
CD2 0.193000004 8.750000000 5.099999905 TYR 29 cp C -0.100
|
||||
HD2 1.231727839 8.520407677 4.862445831 TYR 29 h H 0.100
|
||||
CE1 -2.496000051 9.329000473 5.672999859 TYR 29 cp C -0.100
|
||||
HE1 -3.542724609 9.551148415 5.880649567 TYR 29 h H 0.100
|
||||
CE2 -0.800999999 7.704999924 5.156000137 TYR 29 cp C -0.100
|
||||
HE2 -0.521442473 6.666428089 4.979036331 TYR 29 h H 0.100
|
||||
CZ -2.078999996 8.031000137 5.429999828 TYR 29 cp C 0.030
|
||||
OH -3.096999884 7.057000160 5.458000183 TYR 29 oh O -0.380
|
||||
HH -4.016462326 7.520978928 5.472573757 TYR 29 ho H 0.350
|
||||
N 2.470000029 10.984000206 7.994999886 THR 30 n N -0.500
|
||||
HN 3.124760151 11.572608948 7.460463524 THR 30 hn H 0.280
|
||||
CA 2.986000061 9.994000435 8.949999809 THR 30 ca C 0.120
|
||||
HA 2.109365702 9.410336494 9.230978012 THR 30 h H 0.100
|
||||
C 3.608999968 10.505000114 10.229999542 THR 30 c' C 0.380
|
||||
O 3.766000032 9.715000153 11.185999870 THR 30 o' O -0.380
|
||||
CB 4.076000214 9.102999687 8.225000381 THR 30 c1 C -0.070
|
||||
HB 4.516047001 8.447491646 8.976511002 THR 30 h H 0.100
|
||||
OG1 5.125000000 10.027000427 7.823999882 THR 30 oh O -0.380
|
||||
HG1 5.989885330 9.809993744 8.339540482 THR 30 ho H 0.350
|
||||
CG2 3.493000031 8.324000359 7.034999847 THR 30 c3 C -0.300
|
||||
HG21 4.283595562 7.746788025 6.555538177 THR 30 h H 0.100
|
||||
HG22 2.714145184 7.648486614 7.388787270 THR 30 h H 0.100
|
||||
HG23 3.067262888 9.023551941 6.315641403 THR 30 h H 0.100
|
||||
N 3.983999968 11.763999939 10.241000175 GLY 31 n N -0.500
|
||||
HN 3.725119591 12.370410919 9.449706078 GLY 31 hn H 0.280
|
||||
CA 4.769000053 12.336000443 11.359999657 GLY 31 cg C 0.020
|
||||
HA1 4.444449425 13.369131088 11.484130859 GLY 31 h H 0.100
|
||||
HA2 4.479221344 11.798232079 12.262736320 GLY 31 h H 0.100
|
||||
C 6.255000114 12.243000031 11.105999947 GLY 31 c' C 0.380
|
||||
O 7.037000179 12.750000000 11.954000473 GLY 31 o' O -0.380
|
||||
N 6.710000038 11.630999565 9.991999626 CYS 32 n N -0.500
|
||||
HN 6.054100990 11.116460800 9.387064934 CYS 32 hn H 0.280
|
||||
CA 8.140000343 11.694000244 9.635000229 CYS 32 ca C 0.120
|
||||
HA 8.678412437 11.410507202 10.539347649 CYS 32 h H 0.100
|
||||
C 8.500000000 13.140999794 9.206000328 CYS 32 c' C 0.380
|
||||
O 7.580999851 13.949000359 8.944000244 CYS 32 o' O -0.380
|
||||
CB 8.503999710 10.685999870 8.529999733 CYS 32 c2 C -0.300
|
||||
HB1 7.987734795 10.995699883 7.621343136 CYS 32 h H 0.100
|
||||
HB2 9.584586143 10.726516724 8.392916679 CYS 32 h H 0.100
|
||||
SG 8.048000336 8.987000465 8.880999565 CYS 32 s1 S 0.100
|
||||
N 9.793000221 13.409999847 9.173000336 ILE 33 n N -0.500
|
||||
HN 10.471553802 12.667460442 9.394585609 ILE 33 hn H 0.280
|
||||
CA 10.279999733 14.760000229 8.822999954 ILE 33 ca C 0.120
|
||||
HA 9.389740944 15.283022881 8.473735809 ILE 33 h H 0.100
|
||||
C 11.345999718 14.657999992 7.743000031 ILE 33 c' C 0.380
|
||||
O 11.970999718 13.583000183 7.552000046 ILE 33 o' O -0.380
|
||||
CB 10.789999962 15.534999847 10.085000038 ILE 33 c1 C -0.100
|
||||
HB 11.123229027 16.501873016 9.707884789 ILE 33 h H 0.100
|
||||
CG1 12.059000015 14.803000450 10.670999527 ILE 33 c2 C -0.200
|
||||
HG11 11.743847847 13.842393875 11.078448296 ILE 33 h H 0.100
|
||||
HG12 12.756343842 14.617484093 9.854057312 ILE 33 h H 0.100
|
||||
CG2 9.684000015 15.685999870 11.137999535 ILE 33 c3 C -0.300
|
||||
HG21 10.058896065 16.270494461 11.978191376 ILE 33 h H 0.100
|
||||
HG22 8.827452660 16.194667816 10.695638657 ILE 33 h H 0.100
|
||||
HG23 9.378940582 14.700247765 11.489184380 ILE 33 h H 0.100
|
||||
CD1 12.732999802 15.675999641 11.781000137 ILE 33 c3 C -0.300
|
||||
HD11 12.021772385 15.850844383 12.588270187 ILE 33 h H 0.100
|
||||
HD12 13.606328964 15.155009270 12.173381805 ILE 33 h H 0.100
|
||||
HD13 13.041068077 16.631135941 11.355658531 ILE 33 h H 0.100
|
||||
N 11.489999771 15.772999763 7.038000107 ILE 34 n N -0.500
|
||||
HN 10.853153229 16.566915512 7.196191311 ILE 34 hn H 0.280
|
||||
CA 12.552000046 15.876999855 6.035999775 ILE 34 ca C 0.120
|
||||
HA 13.043725967 14.912866592 5.906565666 ILE 34 h H 0.100
|
||||
C 13.590000153 16.916999817 6.559999943 ILE 34 c' C 0.380
|
||||
O 13.168000221 18.006000519 6.945000172 ILE 34 o' O -0.380
|
||||
CB 11.987000465 16.360000610 4.681000233 ILE 34 c1 C -0.100
|
||||
HB 11.502662659 17.321004868 4.854168892 ILE 34 h H 0.100
|
||||
CG1 10.913999557 15.338000298 4.163000107 ILE 34 c2 C -0.200
|
||||
HG11 11.380437851 14.426782608 3.788544178 ILE 34 h H 0.100
|
||||
HG12 10.170696259 15.118617058 4.929467201 ILE 34 h H 0.100
|
||||
CG2 13.130999565 16.517000198 3.628999949 ILE 34 c3 C -0.300
|
||||
HG21 12.714348793 16.881505966 2.690041304 ILE 34 h H 0.100
|
||||
HG22 13.869889259 17.228136063 3.998366594 ILE 34 h H 0.100
|
||||
HG23 13.608166695 15.551076889 3.463472128 ILE 34 h H 0.100
|
||||
CD1 10.151000023 16.024000168 2.937999964 ILE 34 c3 C -0.300
|
||||
HD11 10.865941048 16.258329391 2.149300337 ILE 34 h H 0.100
|
||||
HD12 9.395269394 15.340338707 2.551244020 ILE 34 h H 0.100
|
||||
HD13 9.670580864 16.941936493 3.276658058 ILE 34 h H 0.100
|
||||
N 14.855999947 16.493000031 6.535999775 ILE 35 n N -0.500
|
||||
HN 15.087069511 15.531770706 6.246958256 ILE 35 hn H 0.280
|
||||
CA 15.930000305 17.454000473 6.940999985 ILE 35 ca C 0.120
|
||||
HA 15.448633194 18.412040710 7.137327194 ILE 35 h H 0.100
|
||||
C 16.913000107 17.549999237 5.818999767 ILE 35 c' C 0.380
|
||||
O 17.097000122 16.659999847 4.969999790 ILE 35 o' O -0.380
|
||||
CB 16.621999741 16.995000839 8.284999847 ILE 35 c1 C -0.100
|
||||
HB 17.372821808 17.751832962 8.512095451 ILE 35 h H 0.100
|
||||
CG1 17.360000610 15.651000023 8.067000389 ILE 35 c2 C -0.200
|
||||
HG11 16.597890854 14.882443428 7.938127518 ILE 35 h H 0.100
|
||||
HG12 17.962522507 15.757192612 7.164896488 ILE 35 h H 0.100
|
||||
CG2 15.592000008 16.974000931 9.434000015 ILE 35 c3 C -0.300
|
||||
HG21 16.095645905 16.731447220 10.369737625 ILE 35 h H 0.100
|
||||
HG22 15.121275902 17.953468323 9.518616676 ILE 35 h H 0.100
|
||||
HG23 14.830537796 16.222230911 9.226348877 ILE 35 h H 0.100
|
||||
CD1 18.298000336 15.206000328 9.218999863 ILE 35 c3 C -0.300
|
||||
HD11 17.719526291 15.091951370 10.135765076 ILE 35 h H 0.100
|
||||
HD12 18.762899399 14.254055977 8.962544441 ILE 35 h H 0.100
|
||||
HD13 19.071800232 15.958778381 9.369535446 ILE 35 h H 0.100
|
||||
N 17.663999557 18.669000626 5.806000233 PRO 36 n N -0.420
|
||||
CA 18.635000229 18.861000061 4.737999916 PRO 36 ca C 0.060
|
||||
HA 18.191711426 18.625682831 3.770414352 PRO 36 h H 0.100
|
||||
CD 17.371000290 19.899999619 6.596000195 PRO 36 c2 C 0.060
|
||||
HD1 17.637220383 19.770334244 7.645006180 PRO 36 h H 0.100
|
||||
HD2 16.312007904 20.154773712 6.554459572 PRO 36 h H 0.100
|
||||
C 19.924999237 18.041999817 4.948999882 PRO 36 c' C 0.380
|
||||
O 20.593000412 17.742000580 3.944999933 PRO 36 o' O -0.380
|
||||
CB 18.944999695 20.364000320 4.782999992 PRO 36 c2 C -0.200
|
||||
HB1 20.011636734 20.533958435 4.929625034 PRO 36 h H 0.100
|
||||
HB2 18.596609116 20.857370377 3.875635624 PRO 36 h H 0.100
|
||||
CG 18.238000870 20.937000275 5.907999992 PRO 36 c2 C -0.200
|
||||
HG1 18.980670929 21.346309662 6.592840672 PRO 36 h H 0.100
|
||||
HG2 17.637973785 21.766929626 5.534794807 PRO 36 h H 0.100
|
||||
N 20.172000885 17.729999542 6.217000008 GLY 37 n N -0.500
|
||||
HN 19.520402908 17.994186401 6.969678879 GLY 37 hn H 0.280
|
||||
CA 21.451999664 16.968999863 6.513000011 GLY 37 cg C 0.020
|
||||
HA1 22.220170975 17.196077347 5.773777485 GLY 37 h H 0.100
|
||||
HA2 21.806970596 17.180898666 7.521560192 GLY 37 h H 0.100
|
||||
C 21.142999649 15.477999687 6.427000046 GLY 37 c' C 0.380
|
||||
O 20.138000488 15.022999763 5.877999783 GLY 37 o' O -0.380
|
||||
N 22.055000305 14.701000214 7.032000065 ALA 38 n N -0.500
|
||||
HN 22.826601028 15.162067413 7.534940720 ALA 38 hn H 0.280
|
||||
CA 22.018999100 13.241999626 7.019999981 ALA 38 ca C 0.120
|
||||
HA 21.118928909 12.994981766 6.457010269 ALA 38 h H 0.100
|
||||
C 21.944000244 12.628000259 8.395999908 ALA 38 c' C 0.380
|
||||
O 21.868999481 11.387000084 8.435000420 ALA 38 o' O -0.380
|
||||
CB 23.246000290 12.696999550 6.275000095 ALA 38 c3 C -0.300
|
||||
HB1 23.164216995 11.613998413 6.182674408 ALA 38 h H 0.100
|
||||
HB2 23.296331406 13.143034935 5.281710148 ALA 38 h H 0.100
|
||||
HB3 24.149721146 12.946521759 6.830985546 ALA 38 h H 0.100
|
||||
N 21.893999100 13.435000420 9.435999870 THR 39 n N -0.500
|
||||
HN 21.824220657 14.451409340 9.284524918 THR 39 hn H 0.280
|
||||
CA 21.936000824 12.911000252 10.809000015 THR 39 ca C 0.120
|
||||
HA 22.114582062 11.836632729 10.764920235 THR 39 h H 0.100
|
||||
C 20.614999771 13.190999985 11.520999908 THR 39 c' C 0.380
|
||||
O 20.357000351 14.317000389 11.947999954 THR 39 o' O -0.380
|
||||
CB 23.131000519 13.600999832 11.593000412 THR 39 c1 C -0.070
|
||||
HB 22.981323242 14.676721573 11.685302734 THR 39 h H 0.100
|
||||
OG1 24.284000397 13.401000023 10.708999634 THR 39 oh O -0.380
|
||||
HG1 24.421899796 14.240586281 10.128500938 THR 39 ho H 0.350
|
||||
CG2 23.340000153 12.935000420 12.961999893 THR 39 c3 C -0.300
|
||||
HG21 24.219049454 13.362584114 13.444229126 THR 39 h H 0.100
|
||||
HG22 22.463815689 13.106077194 13.587406158 THR 39 h H 0.100
|
||||
HG23 23.485591888 11.863260269 12.826802254 THR 39 h H 0.100
|
||||
N 19.826999664 12.109999657 11.642000198 CYS 40 n N -0.500
|
||||
HN 20.122940063 11.185415268 11.297814369 CYS 40 hn H 0.280
|
||||
CA 18.503999710 12.312000275 12.298000336 CYS 40 ca C 0.120
|
||||
HA 18.057098389 13.220839500 11.895023346 CYS 40 h H 0.100
|
||||
C 18.684000015 12.451000214 13.784000397 CYS 40 c' C 0.380
|
||||
O 19.533000946 11.718000412 14.362000465 CYS 40 o' O -0.380
|
||||
CB 17.582000732 11.116999626 11.996000290 CYS 40 c2 C -0.300
|
||||
HB1 18.086227417 10.251184464 12.425209045 CYS 40 h H 0.100
|
||||
HB2 16.700305939 11.271791458 12.617895126 CYS 40 h H 0.100
|
||||
SG 17.198999405 10.928999901 10.237000465 CYS 40 s1 S 0.100
|
||||
N 17.879999161 13.265999794 14.425999641 PRO 41 n N -0.420
|
||||
CA 17.923999786 13.420999527 15.876999855 PRO 41 ca C 0.060
|
||||
HA 18.941534042 13.662834167 16.183986664 PRO 41 h H 0.100
|
||||
CD 16.858999252 14.149999619 13.779000282 PRO 41 c2 C 0.060
|
||||
HD1 16.215919495 13.587250710 13.102345467 PRO 41 h H 0.100
|
||||
HD2 17.329374313 14.943244934 13.197958946 PRO 41 h H 0.100
|
||||
C 17.392000198 12.206000328 16.593999863 PRO 41 c' C 0.380
|
||||
O 16.652000427 11.368000031 16.033000946 PRO 41 o' O -0.380
|
||||
CB 17.076000214 14.657999992 16.145000458 PRO 41 c2 C -0.200
|
||||
HB1 16.444255829 14.584781647 17.030233383 PRO 41 h H 0.100
|
||||
HB2 17.617696762 15.599854469 16.057970047 PRO 41 h H 0.100
|
||||
CG 16.097999573 14.689000130 14.996999741 PRO 41 c2 C -0.200
|
||||
HG1 15.253420830 14.016077042 15.145191193 PRO 41 h H 0.100
|
||||
HG2 15.789084435 15.700772285 14.734343529 PRO 41 h H 0.100
|
||||
N 17.728000641 12.123999596 17.884000778 GLY 42 n N -0.500
|
||||
HN 18.268247604 12.885299683 18.319267273 GLY 42 hn H 0.280
|
||||
CA 17.333999634 10.956000328 18.690999985 GLY 42 cg C 0.020
|
||||
HA1 17.766984940 10.084270477 18.200376511 GLY 42 h H 0.100
|
||||
HA2 17.761390686 11.109748840 19.681858063 GLY 42 h H 0.100
|
||||
C 15.875000000 10.687999725 18.871000290 GLY 42 c' C 0.380
|
||||
O 15.434000015 9.550000191 19.166000366 GLY 42 o' O -0.380
|
||||
N 15.036000252 11.746999741 18.715000153 ASP 43 n N -0.500
|
||||
HN 15.424054146 12.679033279 18.510971069 ASP 43 hn H 0.280
|
||||
CA 13.564000130 11.572999954 18.836000443 ASP 43 ca C 0.120
|
||||
HA 13.474464417 10.696401596 19.477605820 ASP 43 h H 0.100
|
||||
C 12.935999870 11.227000237 17.469999313 ASP 43 c' C 0.380
|
||||
O 11.720000267 11.039999962 17.427999496 ASP 43 o' O -0.380
|
||||
CB 12.932999611 12.737000465 19.579999924 ASP 43 c2 C -0.200
|
||||
HB1 11.860553741 12.547567368 19.625556946 ASP 43 h H 0.100
|
||||
HB2 13.367670059 12.754883766 20.579420090 ASP 43 h H 0.100
|
||||
CG 13.140000343 14.093999863 18.958000183 ASP 43 c' C 0.380
|
||||
OD1 14.109000206 14.303000450 18.211999893 ASP 43 o' O -0.350
|
||||
OD2 12.267000198 14.963000298 19.264999390 ASP 43 oh O -0.380
|
||||
HD2 12.695192337 15.899699211 19.252908707 ASP 43 ho H 0.350
|
||||
N 13.725000381 11.173999786 16.424999237 TYR 44 n N -0.500
|
||||
HN 14.713005066 11.441411018 16.540052414 TYR 44 hn H 0.280
|
||||
CA 13.256999969 10.744999886 15.081000328 TYR 44 ca C 0.120
|
||||
HA 12.264418602 10.301728249 15.160951614 TYR 44 h H 0.100
|
||||
C 14.274999619 9.687000275 14.612000465 TYR 44 c' C 0.380
|
||||
O 14.930000305 9.862000465 13.567999840 TYR 44 o' O -0.380
|
||||
CB 13.199999809 11.913999557 14.071000099 TYR 44 c2 C -0.200
|
||||
HB1 14.121270180 12.493051529 14.134719849 TYR 44 h H 0.100
|
||||
HB2 13.091276169 11.516075134 13.062071800 TYR 44 h H 0.100
|
||||
CG 12.000000000 12.819000244 14.399000168 TYR 44 cp C 0.000
|
||||
CD1 12.119000435 13.852999687 15.331999779 TYR 44 cp C -0.100
|
||||
HD1 13.067806244 14.011770248 15.844503403 TYR 44 h H 0.100
|
||||
CD2 10.774999619 12.616999626 13.762000084 TYR 44 cp C -0.100
|
||||
HD2 10.673528671 11.813380241 13.032616615 TYR 44 h H 0.100
|
||||
CE1 11.045000076 14.675000191 15.609999657 TYR 44 cp C -0.100
|
||||
HE1 11.163392067 15.500525475 16.311847687 TYR 44 h H 0.100
|
||||
CE2 9.675999641 13.432999611 14.048000336 TYR 44 cp C -0.100
|
||||
HE2 8.726944923 13.273748398 13.536108017 TYR 44 h H 0.100
|
||||
CZ 9.802000046 14.456000328 14.996000290 TYR 44 cp C 0.030
|
||||
OH 8.739999771 15.265000343 15.269000053 TYR 44 oh O -0.380
|
||||
HH 9.048466682 16.247716904 15.272980690 TYR 44 ho H 0.350
|
||||
N 14.342000008 8.640000343 15.421999931 ALA 45 n N -0.500
|
||||
HN 13.638368607 8.505084991 16.162000656 ALA 45 hn H 0.280
|
||||
CA 15.444999695 7.666999817 15.246000290 ALA 45 ca C 0.120
|
||||
HA 16.332574844 8.216528893 14.932426453 ALA 45 h H 0.100
|
||||
C 15.170999527 6.532999992 14.279999733 ALA 45 c' C 0.380
|
||||
O 16.093000412 5.704999924 14.038999557 ALA 45 o' O -0.380
|
||||
CB 15.680000305 7.098999977 16.681999207 ALA 45 c3 C -0.300
|
||||
HB1 16.535034180 6.423069000 16.670495987 ALA 45 h H 0.100
|
||||
HB2 15.876356125 7.920741558 17.370683670 ALA 45 h H 0.100
|
||||
HB3 14.792826653 6.556271553 17.008296967 ALA 45 h H 0.100
|
||||
N 13.965999603 6.501999855 13.739000320 ASNC 46 n N -0.500
|
||||
HN 13.318986893 7.281283855 13.926057816 ASNC 46 hn H 0.280
|
||||
CA 13.512000084 5.394999981 12.878000259 ASNC 46 ca C 0.120
|
||||
HA 14.292015076 4.641647816 12.988171577 ASNC 46 h H 0.100
|
||||
C 13.310999870 5.853000164 11.454999924 ASNC 46 c- C 0.140
|
||||
O 13.732999802 6.928999901 11.026000023 ASNC 46 o- O -0.570
|
||||
OXT 12.703000069 4.973000050 10.746000290 ASNC 46 o- O -0.570
|
||||
CB 12.265999794 4.769000053 13.501000404 ASNC 46 c2 C -0.200
|
||||
HB1 11.471806526 5.515164375 13.476576805 ASNC 46 h H 0.100
|
||||
HB2 11.959742546 3.937092304 12.866779327 ASNC 46 h H 0.100
|
||||
CG 12.538000107 4.303999901 14.921999931 ASNC 46 c' C 0.380
|
||||
OD1 11.982000351 4.848999977 15.885999680 ASNC 46 o' O -0.380
|
||||
ND2 13.406999588 3.298000097 15.015000343 ASNC 46 n2 N -0.560
|
||||
HD21 13.826193810 2.899175167 14.162875175 ASNC 46 hn H 0.280
|
||||
HD22 13.659525871 2.919377804 15.938999176 ASNC 46 hn H 0.280
|
||||
end
|
||||
end
|
||||
|
||||
|
|
@ -0,0 +1,840 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!DATE: Mon Jul 14 13:41:24 1997 INSIGHT generated molecular data file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type cvff
|
||||
@column 3 charge_group cvff
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge cvff
|
||||
@column 7 switching_atom cvff
|
||||
@column 8 oop_flag cvff
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule CRAMBIN
|
||||
|
||||
THRN_1:N N n4 pep+ 0 0 -0.5000 1 0 8 1.0000 13.7900 CA HN1 HN2 HN3
|
||||
THRN_1:HN3 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
|
||||
THRN_1:HN1 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
|
||||
THRN_1:HN2 H hn pep+ 0 0 0.3600 0 0 8 1.0000 0.0000 N
|
||||
THRN_1:CA C ca pep+ 0 0 0.3200 0 0 8 1.0000 10.8000 C CB N HA
|
||||
THRN_1:HA H h pep+ 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THRN_1:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.1900 O/2.0 CA THR_2:N/1.5
|
||||
THRN_1:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8500 C/2.0
|
||||
THRN_1:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 13.0200 CG2 OG1 CA HB
|
||||
THRN_1:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THRN_1:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 15.0600 CB HG1
|
||||
THRN_1:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THRN_1:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 14.2300 CB HG21 HG22 HG23
|
||||
THRN_1:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THRN_1:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THRN_1:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_2:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.8100 CA THRN_1:C/1.5 HN
|
||||
THR_2:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
THR_2:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.3100 C CB N HA
|
||||
THR_2:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THR_2:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8000 O/2.0 CA CYS_3:N/1.5
|
||||
THR_2:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.9400 C/2.0
|
||||
THR_2:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.3200 CG2 OG1 CA HB
|
||||
THR_2:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_2:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 12.8100 CB HG1
|
||||
THR_2:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THR_2:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.9000 CB HG21 HG22 HG23
|
||||
THR_2:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_2:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_2:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
CYS_3:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2400 CA THR_2:C/1.5 HN
|
||||
CYS_3:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_3:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3900 C CB N HA
|
||||
CYS_3:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_3:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.4500 O/2.0 CA CYS_4:N/1.5
|
||||
CYS_3:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.5400 C/2.0
|
||||
CYS_3:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 5.9900 SG CA HB1 HB2
|
||||
CYS_3:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_3:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_3:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.0100 CB CYS_40:SG
|
||||
CYS_4:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9000 CA CYS_3:C/1.5 HN
|
||||
CYS_4:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_4:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.2400 C CB N HA
|
||||
CYS_4:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_4:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7200 O/2.0 CA PRO_5:N/1.5
|
||||
CYS_4:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3000 C/2.0
|
||||
CYS_4:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.4100 SG CA HB1 HB2
|
||||
CYS_4:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_4:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_4:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 4.7200 CB CYS_32:SG
|
||||
PRO_5:N N n pepN 0 0 -0.4200 1 1 8 1.0000 3.9600 CA CD CYS_4:C/1.5
|
||||
PRO_5:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.2500 C CB N HA
|
||||
PRO_5:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PRO_5:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 5.2000 N CG HD1 HD2
|
||||
PRO_5:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_5:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_5:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9600 O/2.0 CA SER_6:N/1.5
|
||||
PRO_5:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.4400 C/2.0
|
||||
PRO_5:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.1100 CG CA HB1 HB2
|
||||
PRO_5:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_5:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_5:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 5.2400 CD CB HG1 HG2
|
||||
PRO_5:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
PRO_5:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
SER_6:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.8300 CA PRO_5:C/1.5 HN
|
||||
SER_6:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
SER_6:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4500 C CB N HA
|
||||
SER_6:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
SER_6:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9900 O/2.0 CA ILE_7:N/1.5
|
||||
SER_6:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6100 C/2.0
|
||||
SER_6:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.0500 OG CA HB1 HB2
|
||||
SER_6:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
SER_6:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
SER_6:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 6.3900 CB HG
|
||||
SER_6:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
|
||||
ILE_7:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA SER_6:C/1.5 HN
|
||||
ILE_7:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ILE_7:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.3300 C CB N HA
|
||||
ILE_7:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ILE_7:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3200 O/2.0 CA VAL_8:N/1.5
|
||||
ILE_7:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.8500 C/2.0
|
||||
ILE_7:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.4300 CG2 CG1 CA HB
|
||||
ILE_7:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_7:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.7800 CD1 CB HG11 HG12
|
||||
ILE_7:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_7:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_7:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.7000 CB HG21 HG22 HG23
|
||||
ILE_7:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_7:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_7:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_7:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.9200 CG1 HD11 HD12 HD13
|
||||
ILE_7:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_7:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_7:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
VAL_8:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0200 CA ILE_7:C/1.5 HN
|
||||
VAL_8:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
VAL_8:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.9300 C CB N HA
|
||||
VAL_8:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
VAL_8:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.3900 O/2.0 CA ALA_9:N/1.5
|
||||
VAL_8:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.3000 C/2.0
|
||||
VAL_8:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 9.6400 CG1 CG2 CA HB
|
||||
VAL_8:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
VAL_8:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 13.8500 CB HG11 HG12 HG13
|
||||
VAL_8:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_8:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_8:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_8:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 11.9700 CB HG21 HG22 HG23
|
||||
VAL_8:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
VAL_8:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
VAL_8:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ALA_9:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA VAL_8:C/1.5 HN
|
||||
ALA_9:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ALA_9:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5600 C CB N HA
|
||||
ALA_9:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ALA_9:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1300 O/2.0 CA ARG_10:N/1.5
|
||||
ALA_9:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.3600 C/2.0
|
||||
ALA_9:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 4.8000 CA HB1 HB2 HB3
|
||||
ALA_9:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_9:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_9:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ARG_10:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7300 CA ALA_9:C/1.5 HN
|
||||
ARG_10:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ARG_10:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.3800 C CB N HA
|
||||
ARG_10:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ARG_10:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4700 O/2.0 CA SER_11:N/1.5
|
||||
ARG_10:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6700 C/2.0
|
||||
ARG_10:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 3.9500 CG CA HB1 HB2
|
||||
ARG_10:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
|
||||
ARG_10:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
|
||||
ARG_10:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.5500 CD CB HG1 HG2
|
||||
ARG_10:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
|
||||
ARG_10:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
|
||||
ARG_10:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.8900 NE CG HD1 HD2
|
||||
ARG_10:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
|
||||
ARG_10:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
|
||||
ARG_10:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 6.2000 CZ/2.0 CD
|
||||
ARG_10:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 7.5200 NH1 NH2 NE/2.0
|
||||
ARG_10:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 10.6800 CZ HH11 HH12
|
||||
ARG_10:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
|
||||
ARG_10:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
|
||||
ARG_10:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 9.4800 CZ HH21 HH22
|
||||
ARG_10:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
|
||||
ARG_10:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
|
||||
SER_11:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1900 CA ARG_10:C/1.5 HN
|
||||
SER_11:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
SER_11:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.6000 C CB N HA
|
||||
SER_11:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
SER_11:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.8400 O/2.0 CA ASN_12:N/1.5
|
||||
SER_11:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8400 C/2.0
|
||||
SER_11:CB C c2 coh 0 0 -0.1700 0 0 8 1.0000 5.9100 OG CA HB1 HB2
|
||||
SER_11:HB1 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
SER_11:HB2 H h coh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
SER_11:OG O oh coh 0 0 -0.3800 1 0 8 1.0000 8.3800 CB HG
|
||||
SER_11:HG H ho coh 0 0 0.3500 0 0 8 1.0000 0.0000 OG
|
||||
ASN_12:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.5400 CA SER_11:C/1.5 HN
|
||||
ASN_12:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ASN_12:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.5700 C CB N HA
|
||||
ASN_12:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ASN_12:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1400 O/2.0 CA PHE_13:N/1.5
|
||||
ASN_12:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5200 C/2.0
|
||||
ASN_12:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4200 CG CA HB1 HB2
|
||||
ASN_12:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASN_12:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASN_12:CG C c' coG 0 0 0.3800 1 1 8 1.0000 8.2500 OD1/2.0 ND2/1.5 CB
|
||||
ASN_12:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 12.7200 CG/2.0
|
||||
ASN_12:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 9.9200 CG/1.5 HD21 HD22
|
||||
ASN_12:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
ASN_12:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
PHE_13:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.4300 CA ASN_12:C/1.5 HN
|
||||
PHE_13:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
PHE_13:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.4900 C CB N HA
|
||||
PHE_13:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PHE_13:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4000 O/2.0 CA ASN_14:N/1.5
|
||||
PHE_13:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.0700 C/2.0
|
||||
PHE_13:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4800 CG CA HB1 HB2
|
||||
PHE_13:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PHE_13:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PHE_13:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.5700 CD1/1.5 CD2/1.5 CB
|
||||
PHE_13:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.9900 CE1/1.5 CG/1.5 HD1
|
||||
PHE_13:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
PHE_13:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 6.5200 CG/1.5 CE2/1.5 HD2
|
||||
PHE_13:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
PHE_13:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 8.2000 CZ/1.5 CD1/1.5 HE1
|
||||
PHE_13:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
|
||||
PHE_13:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 6.3400 CD2/1.5 CZ/1.5 HE2
|
||||
PHE_13:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
|
||||
PHE_13:CZ C cp arZ 0 0 -0.1000 1 1 8 1.0000 6.8400 CE2/1.5 CE1/1.5 HZ
|
||||
PHE_13:HZ H h arZ 0 0 0.1000 0 0 8 1.0000 0.0000 CZ
|
||||
ASN_14:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.6400 CA PHE_13:C/1.5 HN
|
||||
ASN_14:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ASN_14:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3100 C CB N HA
|
||||
ASN_14:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ASN_14:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9800 O/2.0 CA VAL_15:N/1.5
|
||||
ASN_14:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.2200 C/2.0
|
||||
ASN_14:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8100 CG CA HB1 HB2
|
||||
ASN_14:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASN_14:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASN_14:CG C c' coG 0 0 0.3800 1 1 8 1.0000 6.8200 OD1/2.0 ND2/1.5 CB
|
||||
ASN_14:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 9.4300 CG/2.0
|
||||
ASN_14:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 8.2100 CG/1.5 HD21 HD22
|
||||
ASN_14:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
ASN_14:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
VAL_15:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7600 CA ASN_14:C/1.5 HN
|
||||
VAL_15:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
VAL_15:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9800 C CB N HA
|
||||
VAL_15:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
VAL_15:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.8000 O/2.0 CA CYS_16:N/1.5
|
||||
VAL_15:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.8500 C/2.0
|
||||
VAL_15:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 4.7100 CG1 CG2 CA HB
|
||||
VAL_15:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
VAL_15:CG1 C c3 meG1 0 0 -0.3000 1 0 8 1.0000 6.6700 CB HG11 HG12 HG13
|
||||
VAL_15:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_15:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_15:HG13 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
VAL_15:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.2600 CB HG21 HG22 HG23
|
||||
VAL_15:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
VAL_15:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
VAL_15:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
CYS_16:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.7900 CA VAL_15:C/1.5 HN
|
||||
CYS_16:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_16:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.5400 C CB N HA
|
||||
CYS_16:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_16:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.4800 O/2.0 CA ARG_17:N/1.5
|
||||
CYS_16:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.6300 C/2.0
|
||||
CYS_16:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.5800 SG CA HB1 HB2
|
||||
CYS_16:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_16:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_16:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6600 CB CYS_26:SG
|
||||
ARG_17:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9900 CA CYS_16:C/1.5 HN
|
||||
ARG_17:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ARG_17:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.8300 C CB N HA
|
||||
ARG_17:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ARG_17:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.7900 O/2.0 CA LEU_18:N/1.5
|
||||
ARG_17:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.3900 C/2.0
|
||||
ARG_17:CB C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.1100 CG CA HB1 HB2
|
||||
ARG_17:HB1 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
|
||||
ARG_17:HB2 H h c3nc 0 0 0.1100 0 0 8 1.0000 0.0000 CB
|
||||
ARG_17:CG C c2 c3nc 0 0 -0.2000 0 0 8 1.0000 4.6900 CD CB HG1 HG2
|
||||
ARG_17:HG1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
|
||||
ARG_17:HG2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CG
|
||||
ARG_17:CD C c2 c3nc 0 0 -0.1600 1 0 8 1.0000 5.1000 NE CG HD1 HD2
|
||||
ARG_17:HD1 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
|
||||
ARG_17:HD2 H h c3nc 0 0 0.1300 0 0 8 1.0000 0.0000 CD
|
||||
ARG_17:NE N n c3nc 0 0 -0.5600 0 0 8 1.0000 4.7100 CZ/2.0 CD
|
||||
ARG_17:CZ C cr c3nc 0 0 0.3800 0 1 8 1.0000 5.2800 NH1 NH2 NE/2.0
|
||||
ARG_17:NH1 N n2 am1 0 0 -0.5600 1 1 8 1.0000 6.6700 CZ HH11 HH12
|
||||
ARG_17:HH11 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
|
||||
ARG_17:HH12 H hn am1 0 0 0.2800 0 0 8 1.0000 0.0000 NH1
|
||||
ARG_17:NH2 N n2 am2 0 0 -0.5600 1 1 8 1.0000 6.4100 CZ HH21 HH22
|
||||
ARG_17:HH21 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
|
||||
ARG_17:HH22 H hn am2 0 0 0.2800 0 0 8 1.0000 0.0000 NH2
|
||||
LEU_18:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7000 CA ARG_17:C/1.5 HN
|
||||
LEU_18:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
LEU_18:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4600 C CB N HA
|
||||
LEU_18:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
LEU_18:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1300 O/2.0 CA PRO_19:N/1.5
|
||||
LEU_18:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.5500 C/2.0
|
||||
LEU_18:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.4700 CG CA HB1 HB2
|
||||
LEU_18:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
LEU_18:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
LEU_18:CG C c1 meG 0 0 -0.1000 1 0 8 1.0000 7.4300 CD1 CD2 CB HG
|
||||
LEU_18:HG H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
LEU_18:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.7000 CG HD11 HD12 HD13
|
||||
LEU_18:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
LEU_18:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
LEU_18:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
LEU_18:CD2 C c3 meD2 0 0 -0.3000 1 0 8 1.0000 9.3900 CG HD21 HD22 HD23
|
||||
LEU_18:HD21 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
LEU_18:HD22 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
LEU_18:HD23 H h meD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
PRO_19:N N n pepN 0 0 -0.4200 1 1 8 1.0000 4.2800 CA CD LEU_18:C/1.5
|
||||
PRO_19:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 5.3800 C CB N HA
|
||||
PRO_19:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PRO_19:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 6.4500 N CG HD1 HD2
|
||||
PRO_19:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_19:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_19:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.3000 O/2.0 CA GLY_20:N/1.5
|
||||
PRO_19:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6200 C/2.0
|
||||
PRO_19:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.8700 CG CA HB1 HB2
|
||||
PRO_19:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_19:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_19:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 6.4700 CD CB HG1 HG2
|
||||
PRO_19:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
PRO_19:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLY_20:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9400 CA PRO_19:C/1.5 HN
|
||||
GLY_20:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
GLY_20:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.3900 C N HA1 HA2
|
||||
GLY_20:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_20:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_20:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.0300 O/2.0 CA THR_21:N/1.5
|
||||
GLY_20:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.3400 C/2.0
|
||||
THR_21:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.1000 CA GLY_20:C/1.5 HN
|
||||
THR_21:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
THR_21:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 3.9400 C CB N HA
|
||||
THR_21:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THR_21:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9600 O/2.0 CA PRO_22:N/1.5
|
||||
THR_21:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
|
||||
THR_21:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 4.1300 CG2 OG1 CA HB
|
||||
THR_21:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_21:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 5.4500 CB HG1
|
||||
THR_21:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THR_21:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 5.4100 CB HG21 HG22 HG23
|
||||
THR_21:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_21:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_21:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
PRO_22:N N n pepN 0 0 -0.4200 1 1 8 1.0000 5.0400 CA CD THR_21:C/1.5
|
||||
PRO_22:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 4.6900 C CB N HA
|
||||
PRO_22:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PRO_22:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 4.9000 N CG HD1 HD2
|
||||
PRO_22:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_22:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_22:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA GLU_23:N/1.5
|
||||
PRO_22:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.4700 C/2.0
|
||||
PRO_22:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.1200 CG CA HB1 HB2
|
||||
PRO_22:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_22:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_22:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.0300 CD CB HG1 HG2
|
||||
PRO_22:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
PRO_22:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLU_23:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.1600 CA PRO_22:C/1.5 HN
|
||||
GLU_23:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
GLU_23:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.3100 C CB N HA
|
||||
GLU_23:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLU_23:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1100 O/2.0 CA ALA_24:N/1.5
|
||||
GLU_23:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.1100 C/2.0
|
||||
GLU_23:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.1600 CG CA HB1 HB2
|
||||
GLU_23:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
GLU_23:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
GLU_23:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 7.4800 CD CB HG1 HG2
|
||||
GLU_23:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLU_23:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLU_23:CD C c' cooh 0 0 0.3800 1 1 8 1.0000 9.4000 OE1/2.0 OE2 CG
|
||||
GLU_23:OE1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 10.4000 CD/2.0
|
||||
GLU_23:OE2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 13.3200 CD HE2
|
||||
GLU_23:HE2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OE2
|
||||
ALA_24:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5600 CA GLU_23:C/1.5 HN
|
||||
ALA_24:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ALA_24:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4900 C CB N HA
|
||||
ALA_24:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ALA_24:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1000 O/2.0 CA ILE_25:N/1.5
|
||||
ALA_24:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.6400 C/2.0
|
||||
ALA_24:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.8000 CA HB1 HB2 HB3
|
||||
ALA_24:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_24:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_24:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_25:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3700 CA ALA_24:C/1.5 HN
|
||||
ILE_25:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ILE_25:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.4400 C CB N HA
|
||||
ILE_25:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ILE_25:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.3200 O/2.0 CA CYS_26:N/1.5
|
||||
ILE_25:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7200 C/2.0
|
||||
ILE_25:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 6.4200 CG2 CG1 CA HB
|
||||
ILE_25:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_25:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 7.5000 CD1 CB HG11 HG12
|
||||
ILE_25:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_25:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_25:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 7.6500 CB HG21 HG22 HG23
|
||||
ILE_25:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_25:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_25:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_25:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 7.8000 CG1 HD11 HD12 HD13
|
||||
ILE_25:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_25:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_25:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
CYS_26:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.9200 CA ILE_25:C/1.5 HN
|
||||
CYS_26:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_26:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.3700 C CB N HA
|
||||
CYS_26:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_26:C C c' pepC 0 0 0.3800 1 1 8 1.0000 3.9500 O/2.0 CA ALA_27:N/1.5
|
||||
CYS_26:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 4.7400 C/2.0
|
||||
CYS_26:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6300 SG CA HB1 HB2
|
||||
CYS_26:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_26:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_26:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.6100 CB CYS_16:SG
|
||||
ALA_27:N N n pepN 0 0 -0.5000 1 1 8 1.0000 3.8900 CA CYS_26:C/1.5 HN
|
||||
ALA_27:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ALA_27:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.4300 C CB N HA
|
||||
ALA_27:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ALA_27:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.2600 O/2.0 CA THR_28:N/1.5
|
||||
ALA_27:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.4400 C/2.0
|
||||
ALA_27:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 5.3600 CA HB1 HB2 HB3
|
||||
ALA_27:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_27:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_27:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_28:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.5300 CA ALA_27:C/1.5 HN
|
||||
THR_28:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
THR_28:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.0800 C CB N HA
|
||||
THR_28:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THR_28:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6200 O/2.0 CA TYR_29:N/1.5
|
||||
THR_28:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.8000 C/2.0
|
||||
THR_28:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.0300 CG2 OG1 CA HB
|
||||
THR_28:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_28:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 7.1900 CB HG1
|
||||
THR_28:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THR_28:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.3400 CB HG21 HG22 HG23
|
||||
THR_28:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_28:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_28:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
TYR_29:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.0100 CA THR_28:C/1.5 HN
|
||||
TYR_29:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
TYR_29:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.6000 C CB N HA
|
||||
TYR_29:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
TYR_29:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.9200 O/2.0 CA THR_30:N/1.5
|
||||
TYR_29:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1300 C/2.0
|
||||
TYR_29:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6600 CG CA HB1 HB2
|
||||
TYR_29:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
TYR_29:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
TYR_29:CG C cp arG 0 0 0.0000 1 1 8 1.0000 11.5600 CD1/1.5 CD2/1.5 CB
|
||||
TYR_29:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 12.8500 CE1/1.5 CG/1.5 HD1
|
||||
TYR_29:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
TYR_29:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 14.4400 CG/1.5 CE2/1.5 HD2
|
||||
TYR_29:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
TYR_29:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 16.6100 CZ/1.5 CD1/1.5 HE1
|
||||
TYR_29:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
|
||||
TYR_29:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 17.1100 CD2/1.5 CZ/1.5 HE2
|
||||
TYR_29:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
|
||||
TYR_29:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 19.9900 OH CE2/1.5 CE1/1.5
|
||||
TYR_29:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 28.9800 CZ HH
|
||||
TYR_29:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
|
||||
THR_30:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.3100 CA TYR_29:C/1.5 HN
|
||||
THR_30:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
THR_30:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.7000 C CB N HA
|
||||
THR_30:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THR_30:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.2800 O/2.0 CA GLY_31:N/1.5
|
||||
THR_30:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.7700 C/2.0
|
||||
THR_30:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 6.5500 CG2 OG1 CA HB
|
||||
THR_30:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_30:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 6.5700 CB HG1
|
||||
THR_30:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THR_30:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 7.2900 CB HG21 HG22 HG23
|
||||
THR_30:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_30:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_30:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
GLY_31:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.9900 CA THR_30:C/1.5 HN
|
||||
GLY_31:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
GLY_31:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 5.5000 C N HA1 HA2
|
||||
GLY_31:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_31:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_31:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.1900 O/2.0 CA CYS_32:N/1.5
|
||||
GLY_31:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.1200 C/2.0
|
||||
CYS_32:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.3000 CA GLY_31:C/1.5 HN
|
||||
CYS_32:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_32:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 4.8900 C CB N HA
|
||||
CYS_32:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_32:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.5000 O/2.0 CA ILE_33:N/1.5
|
||||
CYS_32:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 5.8200 C/2.0
|
||||
CYS_32:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 4.6600 SG CA HB1 HB2
|
||||
CYS_32:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_32:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_32:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 5.3300 CB CYS_4:SG
|
||||
ILE_33:N N n pepN 0 0 -0.5000 1 1 8 1.0000 6.0200 CA CYS_32:C/1.5 HN
|
||||
ILE_33:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ILE_33:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.2400 C CB N HA
|
||||
ILE_33:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ILE_33:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.1600 O/2.0 CA ILE_34:N/1.5
|
||||
ILE_33:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.1900 C/2.0
|
||||
ILE_33:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 5.4900 CG2 CG1 CA HB
|
||||
ILE_33:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_33:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 6.8500 CD1 CB HG11 HG12
|
||||
ILE_33:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_33:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_33:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 6.4500 CB HG21 HG22 HG23
|
||||
ILE_33:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_33:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_33:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_33:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 8.9400 CG1 HD11 HD12 HD13
|
||||
ILE_33:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_33:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_33:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_34:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5200 CA ILE_33:C/1.5 HN
|
||||
ILE_34:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ILE_34:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.8200 C CB N HA
|
||||
ILE_34:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ILE_34:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.9200 O/2.0 CA ILE_35:N/1.5
|
||||
ILE_34:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.2200 C/2.0
|
||||
ILE_34:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.1100 CG2 CG1 CA HB
|
||||
ILE_34:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_34:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.5900 CD1 CB HG11 HG12
|
||||
ILE_34:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_34:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_34:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.7300 CB HG21 HG22 HG23
|
||||
ILE_34:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_34:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_34:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_34:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 13.4100 CG1 HD11 HD12 HD13
|
||||
ILE_34:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_34:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_34:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_35:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.0600 CA ILE_34:C/1.5 HN
|
||||
ILE_35:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ILE_35:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 7.5200 C CB N HA
|
||||
ILE_35:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ILE_35:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6300 O/2.0 CA PRO_36:N/1.5
|
||||
ILE_35:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.9000 C/2.0
|
||||
ILE_35:CB C c1 meB 0 0 -0.1000 1 0 8 1.0000 8.0700 CG2 CG1 CA HB
|
||||
ILE_35:HB H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ILE_35:CG1 C c2 meG1 0 0 -0.2000 1 0 8 1.0000 9.4100 CD1 CB HG11 HG12
|
||||
ILE_35:HG11 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_35:HG12 H h meG1 0 0 0.1000 0 0 8 1.0000 0.0000 CG1
|
||||
ILE_35:CG2 C c3 meG2 0 0 -0.3000 1 0 8 1.0000 9.4600 CB HG21 HG22 HG23
|
||||
ILE_35:HG21 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_35:HG22 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_35:HG23 H h meG2 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
ILE_35:CD1 C c3 meD1 0 0 -0.3000 1 0 8 1.0000 9.8500 CG1 HD11 HD12 HD13
|
||||
ILE_35:HD11 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_35:HD12 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
ILE_35:HD13 H h meD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
PRO_36:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0700 CA CD ILE_35:C/1.5
|
||||
PRO_36:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.7800 C CB N HA
|
||||
PRO_36:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PRO_36:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 9.5300 N CG HD1 HD2
|
||||
PRO_36:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_36:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_36:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3100 O/2.0 CA GLY_37:N/1.5
|
||||
PRO_36:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.0900 C/2.0
|
||||
PRO_36:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 9.6700 CG CA HB1 HB2
|
||||
PRO_36:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_36:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_36:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.1500 CD CB HG1 HG2
|
||||
PRO_36:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
PRO_36:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLY_37:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.4800 CA PRO_36:C/1.5 HN
|
||||
GLY_37:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
GLY_37:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 9.2000 C N HA1 HA2
|
||||
GLY_37:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_37:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_37:C C c' pepC 0 0 0.3800 1 1 8 1.0000 10.4100 O/2.0 CA ALA_38:N/1.5
|
||||
GLY_37:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 12.0600 C/2.0
|
||||
ALA_38:N N n pepN 0 0 -0.5000 1 1 8 1.0000 9.2400 CA GLY_37:C/1.5 HN
|
||||
ALA_38:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ALA_38:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.2400 C CB N HA
|
||||
ALA_38:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ALA_38:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.6000 O/2.0 CA THR_39:N/1.5
|
||||
ALA_38:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 13.6500 C/2.0
|
||||
ALA_38:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 10.4300 CA HB1 HB2 HB3
|
||||
ALA_38:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_38:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_38:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_39:N N n pepN 0 0 -0.5000 1 1 8 1.0000 8.7000 CA ALA_38:C/1.5 HN
|
||||
THR_39:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
THR_39:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 9.4600 C CB N HA
|
||||
THR_39:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
THR_39:C C c' pepC 0 0 0.3800 1 1 8 1.0000 8.3200 O/2.0 CA CYS_40:N/1.5
|
||||
THR_39:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.8900 C/2.0
|
||||
THR_39:CB C c1 cBoh 0 0 -0.0700 0 0 8 1.0000 10.7200 CG2 OG1 CA HB
|
||||
THR_39:HB H h cBoh 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
THR_39:OG1 O oh cBoh 0 0 -0.3800 1 0 8 1.0000 11.6600 CB HG1
|
||||
THR_39:HG1 H ho cBoh 0 0 0.3500 0 0 8 1.0000 0.0000 OG1
|
||||
THR_39:CG2 C c3 meG 0 0 -0.3000 1 0 8 1.0000 11.8100 CB HG21 HG22 HG23
|
||||
THR_39:HG21 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_39:HG22 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
THR_39:HG23 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG2
|
||||
CYS_40:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.6400 CA THR_39:C/1.5 HN
|
||||
CYS_40:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
CYS_40:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 8.0500 C CB N HA
|
||||
CYS_40:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
CYS_40:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.6300 O/2.0 CA PRO_41:N/1.5
|
||||
CYS_40:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 9.6400 C/2.0
|
||||
CYS_40:CB C c2 cs 0 0 -0.3000 1 0 8 1.0000 7.8000 SG CA HB1 HB2
|
||||
CYS_40:HB1 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_40:HB2 H h cs 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
CYS_40:SG S s1 cs 0 0 0.1000 0 0 8 1.0000 7.3000 CB CYS_3:SG
|
||||
PRO_41:N N n pepN 0 0 -0.4200 1 1 8 1.0000 8.0000 CA CD CYS_40:C/1.5
|
||||
PRO_41:CA C ca pepN 0 0 0.0600 0 0 8 1.0000 8.9600 C CB N HA
|
||||
PRO_41:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
PRO_41:CD C c2 pepN 0 0 0.0600 0 0 8 1.0000 10.4900 N CG HD1 HD2
|
||||
PRO_41:HD1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_41:HD2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CD
|
||||
PRO_41:C C c' pepC 0 0 0.3800 1 1 8 1.0000 9.0600 O/2.0 CA GLY_42:N/1.5
|
||||
PRO_41:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.8200 C/2.0
|
||||
PRO_41:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 10.3900 CG CA HB1 HB2
|
||||
PRO_41:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_41:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
PRO_41:CG C c2 meG 0 0 -0.2000 1 0 8 1.0000 10.9900 CD CB HG1 HG2
|
||||
PRO_41:HG1 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
PRO_41:HG2 H h meG 0 0 0.1000 0 0 8 1.0000 0.0000 CG
|
||||
GLY_42:N N n pepN 0 0 -0.5000 1 1 8 1.0000 7.5500 CA PRO_41:C/1.5 HN
|
||||
GLY_42:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
GLY_42:CA C cg pepN 0 0 0.0200 0 0 8 1.0000 8.0000 C N HA1 HA2
|
||||
GLY_42:HA1 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_42:HA2 H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
GLY_42:C C c' pepC 0 0 0.3800 1 1 8 1.0000 7.2200 O/2.0 CA ASP_43:N/1.5
|
||||
GLY_42:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 8.4100 C/2.0
|
||||
ASP_43:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.5400 CA GLY_42:C/1.5 HN
|
||||
ASP_43:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ASP_43:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8500 C CB N HA
|
||||
ASP_43:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ASP_43:C C c' pepC 0 0 0.3800 1 1 8 1.0000 5.8700 O/2.0 CA TYR_44:N/1.5
|
||||
ASP_43:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.2900 C/2.0
|
||||
ASP_43:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 6.7200 CG CA HB1 HB2
|
||||
ASP_43:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASP_43:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASP_43:CG C c' cooh 0 0 0.3800 1 1 8 1.0000 8.5900 OD1/2.0 OD2 CB
|
||||
ASP_43:OD1 O o' cooh 0 0 -0.3500 0 0 8 1.0000 9.5900 CG/2.0
|
||||
ASP_43:OD2 O oh cooh 0 0 -0.3800 0 0 8 1.0000 11.4500 CG HD2
|
||||
ASP_43:HD2 H ho cooh 0 0 0.3500 0 0 8 1.0000 0.0000 OD2
|
||||
TYR_44:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.2200 CA ASP_43:C/1.5 HN
|
||||
TYR_44:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
TYR_44:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.5600 C CB N HA
|
||||
TYR_44:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
TYR_44:C C c' pepC 0 0 0.3800 1 1 8 1.0000 4.6100 O/2.0 CA ALA_45:N/1.5
|
||||
TYR_44:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 6.0400 C/2.0
|
||||
TYR_44:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 5.4100 CG CA HB1 HB2
|
||||
TYR_44:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
TYR_44:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
TYR_44:CG C cp arG 0 0 0.0000 1 1 8 1.0000 5.3400 CD1/1.5 CD2/1.5 CB
|
||||
TYR_44:CD1 C cp arD1 0 0 -0.1000 1 1 8 1.0000 6.5900 CE1/1.5 CG/1.5 HD1
|
||||
TYR_44:HD1 H h arD1 0 0 0.1000 0 0 8 1.0000 0.0000 CD1
|
||||
TYR_44:CD2 C cp arD2 0 0 -0.1000 1 1 8 1.0000 5.9400 CG/1.5 CE2/1.5 HD2
|
||||
TYR_44:HD2 H h arD2 0 0 0.1000 0 0 8 1.0000 0.0000 CD2
|
||||
TYR_44:CE1 C cp arE1 0 0 -0.1000 1 1 8 1.0000 5.9700 CZ/1.5 CD1/1.5 HE1
|
||||
TYR_44:HE1 H h arE1 0 0 0.1000 0 0 8 1.0000 0.0000 CE1
|
||||
TYR_44:CE2 C cp arE2 0 0 -0.1000 1 1 8 1.0000 5.1700 CD2/1.5 CZ/1.5 HE2
|
||||
TYR_44:HE2 H h arE2 0 0 0.1000 0 0 8 1.0000 0.0000 CE2
|
||||
TYR_44:CZ C cp phol 0 0 0.0300 0 1 8 1.0000 5.9600 OH CE2/1.5 CE1/1.5
|
||||
TYR_44:OH O oh phol 0 0 -0.3800 1 0 8 1.0000 8.6000 CZ HH
|
||||
TYR_44:HH H ho phol 0 0 0.3500 0 0 8 1.0000 0.0000 OH
|
||||
ALA_45:N N n pepN 0 0 -0.5000 1 1 8 1.0000 4.7600 CA TYR_44:C/1.5 HN
|
||||
ALA_45:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ALA_45:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 5.8900 C CB N HA
|
||||
ALA_45:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ALA_45:C C c' pepC 0 0 0.3800 1 1 8 1.0000 6.6700 O/2.0 CA ASNC_46:N/1.5
|
||||
ALA_45:O O o' pepC 0 0 -0.3800 0 0 8 1.0000 7.5600 C/2.0
|
||||
ALA_45:CB C c3 meB 0 0 -0.3000 1 0 8 1.0000 6.8200 CA HB1 HB2 HB3
|
||||
ALA_45:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_45:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ALA_45:HB3 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASNC_46:N N n pepN 0 0 -0.5000 1 1 8 1.0000 5.8000 CA ALA_45:C/1.5 HN
|
||||
ASNC_46:HN H hn pepN 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
ASNC_46:CA C ca pepN 0 0 0.1200 0 0 8 1.0000 6.1500 C CB N HA
|
||||
ASNC_46:HA H h pepN 0 0 0.1000 0 0 8 1.0000 0.0000 CA
|
||||
ASNC_46:C C c- pep- 0 0 0.1400 1 1 8 1.0000 6.6100 O/1.5 OXT/1.5 CA
|
||||
ASNC_46:O O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.1800 C/1.5
|
||||
ASNC_46:OXT O o- pep- 0 0 -0.5700 0 0 8 1.0000 7.8600 C/1.5
|
||||
ASNC_46:CB C c2 meB 0 0 -0.2000 1 0 8 1.0000 7.2700 CG CA HB1 HB2
|
||||
ASNC_46:HB1 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASNC_46:HB2 H h meB 0 0 0.1000 0 0 8 1.0000 0.0000 CB
|
||||
ASNC_46:CG C c' coG 0 0 0.3800 1 1 8 1.0000 7.9800 OD1/2.0 ND2/1.5 CB
|
||||
ASNC_46:OD1 O o' coG 0 0 -0.3800 0 0 8 1.0000 11.0000 CG/2.0
|
||||
ASNC_46:ND2 N n2 amD 0 0 -0.5600 1 1 8 1.0000 10.3200 CG/1.5 HD21 HD22
|
||||
ASNC_46:HD21 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
ASNC_46:HD22 H hn amD 0 0 0.2800 0 0 8 1.0000 0.0000 ND2
|
||||
|
||||
|
||||
#atomset
|
||||
|
||||
|
||||
@quartet torsion *:*_*:chi1
|
||||
N CA CB OG1
|
||||
|
||||
@quartet torsion *:*_*:chi2
|
||||
CA CB OG1 HG1
|
||||
|
||||
@quartet torsion *:*_*:ch2'
|
||||
CA CB CG2 HG21
|
||||
|
||||
@quartet torsion *:*_*:psi
|
||||
N CA C *:N
|
||||
|
||||
@quartet torsion *:*_*:omeg
|
||||
CA C *:N *:CA
|
||||
|
||||
@quartet torsion *:*_*:phi
|
||||
*:C N CA C
|
||||
|
||||
@quartet torsion *:CYS_*:chi1
|
||||
N CA CB SG
|
||||
|
||||
@quartet torsion *:*_*:chi1
|
||||
N CA CB CG
|
||||
|
||||
@quartet torsion *:SER_*:chi1
|
||||
N CA CB OG
|
||||
|
||||
@quartet torsion *:SER_*:chi2
|
||||
CA CB OG HG
|
||||
|
||||
@quartet torsion *:*_*:chi1
|
||||
N CA CB CG1
|
||||
|
||||
@quartet torsion *:ILE_*:chi2
|
||||
CA CB CG1 CD1
|
||||
|
||||
@quartet torsion *:ILE_*:chi3
|
||||
CB CG1 CD1 HD11
|
||||
|
||||
@quartet torsion *:VAL_*:chi2
|
||||
CA CB CG1 HG11
|
||||
|
||||
@quartet torsion *:ALA_*:chi1
|
||||
N CA CB HB1
|
||||
|
||||
@quartet torsion *:*_*:chi2
|
||||
CA CB CG CD
|
||||
|
||||
@quartet torsion *:ARG_*:chi3
|
||||
CB CG CD NE
|
||||
|
||||
@quartet torsion *:ARG_*:chi4
|
||||
CG CD NE CZ
|
||||
|
||||
@quartet torsion *:ARG_*:chi5
|
||||
CD NE CZ NH1
|
||||
|
||||
@quartet torsion *:*_*:chi2
|
||||
CA CB CG ND2
|
||||
|
||||
@quartet torsion *:*_*:chi3
|
||||
CB CG ND2 HD21
|
||||
|
||||
@quartet torsion *:*_*:chi2
|
||||
CA CB CG CD1
|
||||
|
||||
@quartet torsion *:LEU_18:chi3
|
||||
CB CG CD1 HD11
|
||||
|
||||
@quartet torsion *:LEU_18:ch2'
|
||||
CA CB CG CD2
|
||||
|
||||
@quartet torsion *:LEU_18:ch3'
|
||||
CB CG CD2 HD21
|
||||
|
||||
@quartet torsion *:GLU_23:chi3
|
||||
CB CG CD OE2
|
||||
|
||||
@quartet torsion *:GLU_23:chi4
|
||||
CG CD OE2 HE2
|
||||
|
||||
@quartet torsion *:TYR_*:chi3
|
||||
CE1 CZ OH HH
|
||||
|
||||
@quartet torsion *:ASP_43:chi2
|
||||
CA CB CG OD2
|
||||
|
||||
@quartet torsion *:ASP_43:chi3
|
||||
CB CG OD2 HD2
|
||||
|
||||
|
||||
@list subset CRN$TURNT1
|
||||
CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
|
||||
GLY_42:N HN CA HA1 HA2 C O
|
||||
ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
|
||||
TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
|
||||
|
||||
@list subset CRN$TURN
|
||||
CRAMBIN:PRO_41:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
|
||||
GLY_42:N HN CA HA1 HA2 C O
|
||||
ASP_43:N HN CA HA C O CB HB1 HB2 CG OD1 OD2 HD2
|
||||
TYR_44:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
|
||||
|
||||
@list subset CRN$SHEETS1
|
||||
CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
CYS_3:N HN CA HA C O CB HB1 HB2 SG
|
||||
CYS_4:N HN CA HA C O CB HB1 HB2 SG
|
||||
CYS_32:N HN CA HA C O CB HB1 HB2 SG
|
||||
ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
|
||||
@list subset CRN$SHEET
|
||||
CRAMBIN:THRN_1:N HN3 HN1 HN2 CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
THR_2:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
CYS_3:N HN CA HA C O CB HB1 HB2 SG
|
||||
CYS_4:N HN CA HA C O CB HB1 HB2 SG
|
||||
CYS_32:N HN CA HA C O CB HB1 HB2 SG
|
||||
ILE_33:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
ILE_34:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
ILE_35:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
|
||||
@list subset CRN$HELIXH2
|
||||
CRAMBIN:GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
|
||||
ALA_24:N HN CA HA C O CB HB1 HB2 HB3
|
||||
ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
CYS_26:N HN CA HA C O CB HB1 HB2 SG
|
||||
ALA_27:N HN CA HA C O CB HB1 HB2 HB3
|
||||
THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
|
||||
THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
|
||||
@list subset CRN$HELIXH1
|
||||
CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
|
||||
ALA_9:N HN CA HA C O CB HB1 HB2 HB3
|
||||
ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
|
||||
SER_11:N HN CA HA C O CB HB1 HB2 OG HG
|
||||
ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
|
||||
PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
|
||||
ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
|
||||
VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
|
||||
CYS_16:N HN CA HA C O CB HB1 HB2 SG
|
||||
ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
|
||||
LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
|
||||
PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
|
||||
|
||||
@list subset CRN$HELIX
|
||||
CRAMBIN:ILE_7:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
VAL_8:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
|
||||
ALA_9:N HN CA HA C O CB HB1 HB2 HB3
|
||||
ARG_10:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
|
||||
SER_11:N HN CA HA C O CB HB1 HB2 OG HG
|
||||
ASN_12:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
|
||||
PHE_13:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ HZ
|
||||
ASN_14:N HN CA HA C O CB HB1 HB2 CG OD1 ND2 HD21 HD22
|
||||
VAL_15:N HN CA HA C O CB HB CG1 HG11 HG12 HG13 CG2 HG21 HG22 HG23
|
||||
CYS_16:N HN CA HA C O CB HB1 HB2 SG
|
||||
ARG_17:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD HD1 HD2 NE CZ NH1 HH11 HH12 NH2 HH21 HH22
|
||||
LEU_18:N HN CA HA C O CB HB1 HB2 CG HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23
|
||||
PRO_19:N CA HA CD HD1 HD2 C O CB HB1 HB2 CG HG1 HG2
|
||||
GLU_23:N HN CA HA C O CB HB1 HB2 CG HG1 HG2 CD OE1 OE2 HE2
|
||||
ALA_24:N HN CA HA C O CB HB1 HB2 HB3
|
||||
ILE_25:N HN CA HA C O CB HB CG1 HG11 HG12 CG2 HG21 HG22 HG23 CD1 HD11 HD12 HD13
|
||||
CYS_26:N HN CA HA C O CB HB1 HB2 SG
|
||||
ALA_27:N HN CA HA C O CB HB1 HB2 HB3
|
||||
THR_28:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
TYR_29:N HN CA HA C O CB HB1 HB2 CG CD1 HD1 CD2 HD2 CE1 HE1 CE2 HE2 CZ OH HH
|
||||
THR_30:N HN CA HA C O CB HB OG1 HG1 CG2 HG21 HG22 HG23
|
||||
#end
|
||||
|
||||
|
|
@ -0,0 +1,942 @@
|
|||
#!/usr/bin/perl -w
|
||||
# Tool to validate and compare two LAMMPS data files
|
||||
# with "inexact" floating point comparisons
|
||||
# July 2013 by Axel Kohlmeyer <akohlmey@gmail.com>
|
||||
|
||||
use strict;
|
||||
use warnings;
|
||||
|
||||
my $version = 'v0.3';
|
||||
|
||||
# delta for floating point comparisons.
|
||||
my $small = 1.0e-4;
|
||||
# two hashes for storing system information
|
||||
my %data1;
|
||||
my %data2;
|
||||
|
||||
# simple checks after reading a section header
|
||||
sub section_check {
|
||||
my ($fh,$data,$section) = @_;
|
||||
$_ = <$fh>;
|
||||
# skip empty and whitespace-only lines
|
||||
die "Line following '$section' is not empty" unless (/^\s*$/);
|
||||
die "Incomplete or incorrect header" unless ($data->{natoms} > 0);
|
||||
die "Incomplete or incorrect header" unless ($data->{natomtypes} > 0);
|
||||
}
|
||||
|
||||
sub get_next {
|
||||
my ($fh) = @_;
|
||||
|
||||
while (<$fh>) {
|
||||
chomp;
|
||||
# trim off comments
|
||||
$_ =~ s/#.*$//;
|
||||
# skip empty and whitespace-only lines
|
||||
next if (/^\s*$/);
|
||||
last;
|
||||
}
|
||||
return $_;
|
||||
}
|
||||
|
||||
# fill hash with default data.
|
||||
sub data_defaults {
|
||||
my ($data) = @_;
|
||||
|
||||
$data->{natoms} = 0;
|
||||
$data->{nbonds} = 0;
|
||||
$data->{nangles} = 0;
|
||||
$data->{ndihedrals} = 0;
|
||||
$data->{nimpropers} = 0;
|
||||
|
||||
$data->{natomtypes} = 0;
|
||||
$data->{nbondtypes} = 0;
|
||||
$data->{nangletypes} = 0;
|
||||
$data->{ndihedraltypes} = 0;
|
||||
$data->{nimpropertypes} = 0;
|
||||
|
||||
$data->{xlo} = 0.5;
|
||||
$data->{xhi} = -0.5;
|
||||
$data->{ylo} = 0.5;
|
||||
$data->{yhi} = -0.5;
|
||||
$data->{zlo} = 0.5;
|
||||
$data->{zhi} = -0.5;
|
||||
$data->{xy} = 0.0;
|
||||
$data->{xz} = 0.0;
|
||||
$data->{yz} = 0.0;
|
||||
$data->{triclinic} = 0;
|
||||
}
|
||||
|
||||
# read/parse lammps data file
|
||||
sub read_data {
|
||||
my ($fh,$data) = @_;
|
||||
my $section;
|
||||
|
||||
# read header. first line is already chopped off
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+atoms\s*$/) { $data->{natoms} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+bonds\s*$/) { $data->{nbonds} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+angles\s*$/) { $data->{nangles} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+dihedrals\s*$/) { $data->{ndihedrals} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+impropers\s*$/) { $data->{nimpropers} = $1; next; }
|
||||
|
||||
if (/^\s*([0-9]+)\s+atom types\s*$/) { $data->{natomtypes} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+bond types\s*$/) { $data->{nbondtypes} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+angle types\s*$/) { $data->{nangletypes} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+dihedral types\s*$/)
|
||||
{ $data->{ndihedraltypes} = $1; next; }
|
||||
if (/^\s*([0-9]+)\s+improper types\s*$/)
|
||||
{ $data->{nimpropertypes} =$1 ; next; }
|
||||
|
||||
if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xlo xhi\s*$/) {
|
||||
$data->{xlo}=$1;
|
||||
$data->{xhi}=$2;
|
||||
next;
|
||||
}
|
||||
if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+ylo yhi\s*$/) {
|
||||
$data->{ylo}=$1;
|
||||
$data->{yhi}=$2;
|
||||
next;
|
||||
}
|
||||
if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+zlo zhi\s*$/) {
|
||||
$data->{zlo}=$1;
|
||||
$data->{zhi}=$2;
|
||||
next;
|
||||
}
|
||||
if (/^\s*([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+xy xz yz\s*$/) {
|
||||
$data->{xy}=$1;
|
||||
$data->{xz}=$2;
|
||||
$data->{yz}=$3;
|
||||
$data->{triclinic} = 1;
|
||||
next;
|
||||
}
|
||||
|
||||
# if we reach this point, the header has ended;
|
||||
last;
|
||||
}
|
||||
|
||||
$a = $data->{natoms};
|
||||
$b = $data->{natomtypes};
|
||||
die "Invalid number of atoms: $a" unless ($a > 0);
|
||||
die "Invalid number of atom types: $b" unless ($b > 0);
|
||||
|
||||
my ($i,$j,$k);
|
||||
while (1) {
|
||||
if (/^\s*(\S+|\S+ Coeffs)\s*$/) {
|
||||
if ($1 eq "Masses") {
|
||||
$data->{mass} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Masses");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Atom type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{natomtypes}));
|
||||
++$i;
|
||||
$data->{mass}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Masses section"
|
||||
if ($i > $data->{natomtypes});
|
||||
die "Too few entries in Masses section"
|
||||
if ($i < $data->{natomtypes});
|
||||
die "Multiple mass assignments to the same atom type"
|
||||
if (scalar @{$data->{mass}} != $data->{natomtypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Pair Coeffs") {
|
||||
$data->{paircoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Pair Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Atom type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{natomtypes}));
|
||||
++$i;
|
||||
$data->{paircoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Pair Coeffs section"
|
||||
if ($i > $data->{natomtypes});
|
||||
die "Too few entries in Pair Coeffs section"
|
||||
if ($i < $data->{natomtypes});
|
||||
die "Multiple pair coefficient assignments to the same atom type"
|
||||
if (scalar @{$data->{paircoeff}} != $data->{natomtypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Bond Coeffs") {
|
||||
$data->{bondcoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Bond Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Bond type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nbondtypes}));
|
||||
++$i;
|
||||
$data->{bondcoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Bond Coeffs section"
|
||||
if ($i > $data->{nbondtypes});
|
||||
die "Too few entries in Bond Coeffs section"
|
||||
if ($i < $data->{nbondtypes});
|
||||
die "Multiple bond coefficient assignments to the same bond type"
|
||||
if (scalar @{$data->{bondcoeff}} != $data->{nbondtypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Angle Coeffs") {
|
||||
$data->{anglecoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Angle Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Angle type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nangletypes}));
|
||||
++$i;
|
||||
$data->{anglecoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Angle Coeffs section"
|
||||
if ($i > $data->{nangletypes});
|
||||
die "Too few entries in Angle Coeffs section"
|
||||
if ($i < $data->{nangletypes});
|
||||
die "Multiple angle coefficient assignments to the same angle type"
|
||||
if (scalar @{$data->{anglecoeff}} != $data->{nangletypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "BondBond Coeffs") {
|
||||
$data->{bondbondcoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"BondBond Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Angle type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nangletypes}));
|
||||
++$i;
|
||||
$data->{bondbondcoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in BondBond Coeffs section"
|
||||
if ($i > $data->{nangletypes});
|
||||
die "Too few entries in BondBond Coeffs section"
|
||||
if ($i < $data->{nangletypes});
|
||||
die "Multiple angle coefficient assignments to the same angle type"
|
||||
if (scalar @{$data->{bondbondcoeff}} != $data->{nangletypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "BondAngle Coeffs") {
|
||||
$data->{bondanglecoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"BondAngle Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Angle type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nangletypes}));
|
||||
++$i;
|
||||
$data->{bondanglecoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in BondAngle Coeffs section"
|
||||
if ($i > $data->{nangletypes});
|
||||
die "Too few entries in BondAngle Coeffs section"
|
||||
if ($i < $data->{nangletypes});
|
||||
die "Multiple bondangle coefficient assignments to the same angle type"
|
||||
if (scalar @{$data->{bondanglecoeff}} != $data->{nangletypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Dihedral Coeffs") {
|
||||
$data->{dihedralcoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Dihedral Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Dihedral type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{dihedralcoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Dihedral Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in Dihedral Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{dihedralcoeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "AngleAngleTorsion Coeffs") {
|
||||
$data->{angleangletorsioncoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"AngleAngleTorsion Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "AngleAngleTorsion type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{angleangletorsioncoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in AngleAngleTorsion Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in AngleAngleTorsion Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{angleangletorsioncoeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "EndBondTorsion Coeffs") {
|
||||
$data->{endbondtorsioncoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"EndBondTorsion Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "EndBondTorsion type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{endbondtorsioncoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in EndBondTorsion Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in EndBondTorsion Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{endbondtorsioncoeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "MiddleBondTorsion Coeffs") {
|
||||
$data->{middlebondtorsioncoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"MiddleBondTorsion Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "MiddleBondTorsion type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{middlebondtorsioncoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in MiddleBondTorsion Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in MiddleBondTorsion Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{middlebondtorsioncoeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "BondBond13 Coeffs") {
|
||||
$data->{bondbond13coeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"BondBond13 Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "BondBond13 type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{bondbond13coeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in BondBond13 Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in BondBond13 Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{bondbond13coeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "AngleTorsion Coeffs") {
|
||||
$data->{angletorsioncoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"AngleTorsion Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "AngleTorsion type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedraltypes}));
|
||||
++$i;
|
||||
$data->{angletorsioncoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in AngleTorsion Coeffs section"
|
||||
if ($i > $data->{ndihedraltypes});
|
||||
die "Too few entries in AngleTorsion Coeffs section"
|
||||
if ($i < $data->{ndihedraltypes});
|
||||
die "Multiple dihedral coefficient assignments to the same dihedral type"
|
||||
if (scalar @{$data->{angletorsioncoeff}} != $data->{ndihedraltypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Improper Coeffs") {
|
||||
$data->{impropercoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Improper Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "Improper type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nimpropertypes}));
|
||||
++$i;
|
||||
$data->{impropercoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Improper Coeffs section"
|
||||
if ($i > $data->{nimpropertypes});
|
||||
die "Too few entries in Improper Coeffs section"
|
||||
if ($i < $data->{nimpropertypes});
|
||||
die "Multiple improper coefficient assignments to the same improper type"
|
||||
if (scalar @{$data->{impropercoeff}} != $data->{nimpropertypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "AngleAngle Coeffs") {
|
||||
$data->{angleanglecoeff} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"AngleAngle Coeffs");
|
||||
|
||||
while (get_next($fh)) {
|
||||
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9 ]+)\s*$/) {
|
||||
$j = $1 - 1;
|
||||
die "AngleAngle type $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nimpropertypes}));
|
||||
++$i;
|
||||
$data->{angleanglecoeff}[$j] = $2;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in AngleAngle Coeffs section"
|
||||
if ($i > $data->{nimpropertypes});
|
||||
die "Too few entries in AngleAngle Coeffs section"
|
||||
if ($i < $data->{nimpropertypes});
|
||||
die "Multiple angleangle coefficient assignments to the same angle type"
|
||||
if (scalar @{$data->{angleanglecoeff}} != $data->{nimpropertypes});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Atoms") {
|
||||
$data->{tag} = [];
|
||||
$data->{type} = [];
|
||||
$data->{molid} = [];
|
||||
$data->{charge} = [];
|
||||
$data->{posx} = [];
|
||||
$data->{posy} = [];
|
||||
$data->{posz} = [];
|
||||
$data->{imgx} = [];
|
||||
$data->{imgy} = [];
|
||||
$data->{imgz} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Atoms");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)(|\s+(-?[0-9]+)\s+(-?[0-9]+)\s+(-?[0-9]+))\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Atom id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{natoms}));
|
||||
|
||||
$j = $3 - 1;
|
||||
die "Atom type $2 is out of range"
|
||||
if (($3 < 1) || ($3 > $data->{natomtypes}));
|
||||
|
||||
++$i;
|
||||
$data->{tag}[$k] = $1;
|
||||
$data->{molid}[$k] = $2;
|
||||
$data->{type}[$k] = $3;
|
||||
$data->{charge}[$k] = $4;
|
||||
$data->{posx}[$k] = $5;
|
||||
$data->{posy}[$k] = $6;
|
||||
$data->{posz}[$k] = $7;
|
||||
$data->{imgx}[$k] = 0;
|
||||
$data->{imgy}[$k] = 0;
|
||||
$data->{imgz}[$k] = 0;
|
||||
if (! $8 eq "") {
|
||||
$data->{imgx}[$k] = $9;
|
||||
$data->{imgy}[$k] = $10;
|
||||
$data->{imgz}[$k] = $11;
|
||||
}
|
||||
next;
|
||||
# } else {
|
||||
# print "Atoms: $_\n";
|
||||
}
|
||||
|
||||
die "Too many entries in Atoms section: $i vs. $data->{natoms}"
|
||||
if ($i > $data->{natoms});
|
||||
die "Too few entries in Atoms section: $i vs. $data->{natoms}"
|
||||
if ($i < $data->{natoms});
|
||||
die "Multiple atoms assigned to the same atom ID"
|
||||
if (scalar @{$data->{tag}} != $data->{natoms});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Velocities") {
|
||||
$data->{velx} = [];
|
||||
$data->{vely} = [];
|
||||
$data->{velz} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Velocities");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s+([-+.eE0-9]+)\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Atom id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{natoms}));
|
||||
|
||||
++$i;
|
||||
$data->{velx}[$k] = $2;
|
||||
$data->{vely}[$k] = $3;
|
||||
$data->{velz}[$k] = $4;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Velocities section"
|
||||
if ($i > $data->{natoms});
|
||||
die "Too few entries in Velocities section"
|
||||
if ($i < $data->{natoms});
|
||||
die "Multiple velocities assigned to the same atom ID"
|
||||
if (scalar @{$data->{velx}} != $data->{natoms});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Bonds") {
|
||||
$data->{bondt} = [];
|
||||
$data->{bond1} = [];
|
||||
$data->{bond2} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Bonds");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Bond id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nbonds}));
|
||||
|
||||
die "Bond type $2 is out of range"
|
||||
if (($2 == 0) || ($2 > $data->{nbondtypes}));
|
||||
|
||||
die "Bond atom 1 ID $3 is out of range"
|
||||
if (($3 < 1) || ($3 > $data->{natoms}));
|
||||
die "Bond atom 2 ID $4 is out of range"
|
||||
if (($4 < 1) || ($4 > $data->{natoms}));
|
||||
|
||||
++$i;
|
||||
$data->{bondt}[$k] = $2;
|
||||
$data->{bond1}[$k] = $3;
|
||||
$data->{bond2}[$k] = $4;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Bonds section"
|
||||
if ($i > $data->{nbonds});
|
||||
die "Too few entries in Bonds section"
|
||||
if ($i < $data->{nbonds});
|
||||
die "Multiple bonds assigned to the same bond ID"
|
||||
if (scalar @{$data->{bondt}} != $data->{nbonds});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Angles") {
|
||||
$data->{anglet} = [];
|
||||
$data->{angle1} = [];
|
||||
$data->{angle2} = [];
|
||||
$data->{angle3} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Angles");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Angle id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nangles}));
|
||||
|
||||
die "Angle type $2 is out of range"
|
||||
if (($2 == 0) || ($2 > $data->{nangletypes}));
|
||||
|
||||
die "Angle atom 1 ID $3 is out of range"
|
||||
if (($3 < 1) || ($3 > $data->{natoms}));
|
||||
die "Angle atom 2 ID $4 is out of range"
|
||||
if (($4 < 1) || ($4 > $data->{natoms}));
|
||||
die "Angle atom 3 ID $5 is out of range"
|
||||
if (($5 < 1) || ($5 > $data->{natoms}));
|
||||
|
||||
++$i;
|
||||
$data->{anglet}[$k] = $2;
|
||||
$data->{angle1}[$k] = $3;
|
||||
$data->{angle2}[$k] = $4;
|
||||
$data->{angle3}[$k] = $5;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Angles section"
|
||||
if ($i > $data->{nangles});
|
||||
die "Too few entries in Angles section"
|
||||
if ($i < $data->{nangles});
|
||||
die "Multiple angles assigned to the same angle ID"
|
||||
if (scalar @{$data->{anglet}} != $data->{nangles});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Dihedrals") {
|
||||
$data->{dihedralt} = [];
|
||||
$data->{dihedral1} = [];
|
||||
$data->{dihedral2} = [];
|
||||
$data->{dihedral3} = [];
|
||||
$data->{dihedral4} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Dihedrals");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Dihedral id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{ndihedrals}));
|
||||
|
||||
die "Dihedral type $2 is out of range"
|
||||
if (($2 == 0) || ($2 > $data->{ndihedraltypes}));
|
||||
|
||||
die "Dihedral atom 1 ID $3 is out of range"
|
||||
if (($3 < 1) || ($3 > $data->{natoms}));
|
||||
die "Dihedral atom 2 ID $4 is out of range"
|
||||
if (($4 < 1) || ($4 > $data->{natoms}));
|
||||
die "Dihedral atom 3 ID $5 is out of range"
|
||||
if (($5 < 1) || ($5 > $data->{natoms}));
|
||||
die "Dihedral atom 4 ID $6 is out of range"
|
||||
if (($6 < 1) || ($6 > $data->{natoms}));
|
||||
|
||||
++$i;
|
||||
$data->{dihedralt}[$k] = $2;
|
||||
$data->{dihedral1}[$k] = $3;
|
||||
$data->{dihedral2}[$k] = $4;
|
||||
$data->{dihedral3}[$k] = $5;
|
||||
$data->{dihedral4}[$k] = $6;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Dihedrals section"
|
||||
if ($i > $data->{ndihedrals});
|
||||
die "Too few entries in Dihedrals section"
|
||||
if ($i < $data->{ndihedrals});
|
||||
die "Multiple dihedrals assigned to the same dihedral ID"
|
||||
if (scalar @{$data->{dihedralt}} != $data->{ndihedrals});
|
||||
|
||||
last;
|
||||
}
|
||||
} elsif ($1 eq "Impropers") {
|
||||
$data->{impropert} = [];
|
||||
$data->{improper1} = [];
|
||||
$data->{improper2} = [];
|
||||
$data->{improper3} = [];
|
||||
$data->{improper4} = [];
|
||||
$i = 0;
|
||||
section_check($fh,$data,"Impropers");
|
||||
|
||||
while (get_next($fh)) {
|
||||
if (/^\s*([0-9]+)\s+(-?[0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s+([0-9]+)\s*$/) {
|
||||
|
||||
$k = $1 - 1;
|
||||
die "Improper id $1 is out of range"
|
||||
if (($1 < 1) || ($1 > $data->{nimpropers}));
|
||||
|
||||
die "Improper type $2 is out of range"
|
||||
if (($2 == 0) || ($2 > $data->{nimpropertypes}));
|
||||
|
||||
die "Improper atom 1 ID $3 is out of range"
|
||||
if (($3 < 1) || ($3 > $data->{natoms}));
|
||||
die "Improper atom 2 ID $4 is out of range"
|
||||
if (($4 < 1) || ($4 > $data->{natoms}));
|
||||
die "Improper atom 3 ID $5 is out of range"
|
||||
if (($5 < 1) || ($5 > $data->{natoms}));
|
||||
die "Improper atom 4 ID $6 is out of range"
|
||||
if (($6 < 1) || ($6 > $data->{natoms}));
|
||||
|
||||
++$i;
|
||||
$data->{impropert}[$k] = $2;
|
||||
$data->{improper1}[$k] = $3;
|
||||
$data->{improper2}[$k] = $4;
|
||||
$data->{improper3}[$k] = $5;
|
||||
$data->{improper4}[$k] = $6;
|
||||
next;
|
||||
}
|
||||
|
||||
die "Too many entries in Impropers section"
|
||||
if ($i > $data->{nimpropers});
|
||||
die "Too few entries in Impropers section"
|
||||
if ($i < $data->{nimpropers});
|
||||
die "Multiple impropers assigned to the same improper ID"
|
||||
if (scalar @{$data->{impropert}} != $data->{nimpropers});
|
||||
|
||||
last;
|
||||
}
|
||||
} else {
|
||||
die "Bad data: $_";
|
||||
}
|
||||
|
||||
last unless ($_);
|
||||
} else {
|
||||
die "Bad data: $_";
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
sub floatdiff {
|
||||
my ($n1,$n2,$rel) = @_;
|
||||
|
||||
my $diff = abs($n1-$n2);
|
||||
my $avg = (abs($n1)+abs($n2))*0.5;
|
||||
return 0 if ($avg == 0.0);
|
||||
if ($rel) {
|
||||
# print "relative difference: ",$diff/$avg," vs. $small\n";
|
||||
return 0 if ($diff/$avg < $small);
|
||||
} else {
|
||||
# print "absolute difference: ",$diff," vs. $small\n";
|
||||
return 0 if ($diff < $small);
|
||||
}
|
||||
return 1;
|
||||
}
|
||||
|
||||
sub coeffcompare {
|
||||
my ($d1,$d2,$coeff,$type) = @_;
|
||||
my (@c1,@c2,$a,$b);
|
||||
my ($field,$count,$i,$j,$t) = ($coeff . 'coeff', 'n' . $type . 'types', 0,0,0);
|
||||
|
||||
if (exists $d1->{$field} && exists $d2->{$field}) {
|
||||
for ($i=0; $i < $d1->{$count}; ++$i) {
|
||||
$t = $i+1;
|
||||
@c1 = split /\s+/, ${$$d1{$field}}[$i];
|
||||
@c2 = split /\s+/, ${$$d2{$field}}[$i];
|
||||
die "Inconsistent number of $coeff coefficients for $type type $t: $#c1 vs $#c2\n"
|
||||
if ($#c1 != $#c2);
|
||||
|
||||
for ($j = 0; $j <= $#c1; ++$j) {
|
||||
$a = $c1[$j]; $b = $c2[$j];
|
||||
die "Inconsistent $coeff coefficient ", $j+1,
|
||||
" for $type type $t: $a vs. $b" if (floatdiff($a,$b,1));
|
||||
}
|
||||
}
|
||||
} else {
|
||||
die "Field $field only exists in data file 1" if (exists $d1->{$field});
|
||||
die "Field $field only exists in data file 2" if (exists $d2->{$field});
|
||||
}
|
||||
}
|
||||
|
||||
sub topocompare {
|
||||
my ($d1,$d2,$type,$count) = @_;
|
||||
my ($num,$a,$b,$field,$i,$j,$t);
|
||||
|
||||
$field = 'n' . $type . 's';
|
||||
$num = $d1->{$field};
|
||||
|
||||
for ($i=0; $i < $num; ++$i) {
|
||||
$t = $i+1;
|
||||
$field = $type . 't';
|
||||
$a = $d1->{$field}[$i]; $b = $d2->{$field}[$i];
|
||||
die "Inconsistent $type types for $type $t: $a vs. $b" if ($a != $b);
|
||||
for ($j=1; $j <= $count; ++$j) {
|
||||
$field = $type . $j;
|
||||
$a = $d1->{$field}[$i]; $b = $d2->{$field}[$i];
|
||||
die "Inconsistent $type atom $j for $type $t: $a vs. $b" if ($a != $b);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
sub syscompare {
|
||||
my ($d1,$d2) = @_;
|
||||
my ($i,$j,$t,$a,$b,@l);
|
||||
|
||||
# check atoms.
|
||||
die "Number of atoms does not match"
|
||||
if ($d1->{natoms} != $d2->{natoms});
|
||||
die "Number of atom types does not match"
|
||||
if ($d1->{natomtypes} != $d2->{natomtypes});
|
||||
|
||||
# check bonded interactions
|
||||
@l = ('bond','angle','dihedral','improper');
|
||||
foreach $i (@l) {
|
||||
$t = 'n' . $i . 's';
|
||||
$a = $d1->{$t};
|
||||
$b = $d2->{$t};
|
||||
die "Number of ",$i,"s does not match: $a vs $b" unless ($a == $b);
|
||||
|
||||
$t = 'n' . $i . 'types';
|
||||
$a = $d1->{$t};
|
||||
$b = $d2->{$t};
|
||||
die "Number of ",$i," types does not match: $a vs $b" unless ($a == $b);
|
||||
}
|
||||
|
||||
topocompare($d1,$d2,'bond',2);
|
||||
topocompare($d1,$d2,'angle',3);
|
||||
topocompare($d1,$d2,'dihedral',4);
|
||||
topocompare($d1,$d2,'improper',4);
|
||||
|
||||
coeffcompare($d1,$d2,'pair','atom');
|
||||
coeffcompare($d1,$d2,'bond','bond');
|
||||
coeffcompare($d1,$d2,'angle','angle');
|
||||
coeffcompare($d1,$d2,'bondbond','angle');
|
||||
coeffcompare($d1,$d2,'bondangle','angle');
|
||||
coeffcompare($d1,$d2,'dihedral','dihedral');
|
||||
coeffcompare($d1,$d2,'angleangletorsion','dihedral');
|
||||
coeffcompare($d1,$d2,'bondbond13','dihedral');
|
||||
coeffcompare($d1,$d2,'endbondtorsion','dihedral');
|
||||
coeffcompare($d1,$d2,'middlebondtorsion','dihedral');
|
||||
coeffcompare($d1,$d2,'improper','improper');
|
||||
coeffcompare($d1,$d2,'angleangle','improper');
|
||||
|
||||
for ($i=0; $i < $d1->{natomtypes}; ++$i) {
|
||||
$j = $i+1;
|
||||
if (exists $d1->{mass}[$i]) {
|
||||
$a = $d1->{mass}[$i];
|
||||
} else {
|
||||
die "No mass for atom type $j in data file 1";
|
||||
}
|
||||
if (exists $d2->{mass}[$i]) {
|
||||
$a = $d2->{mass}[$i];
|
||||
} else {
|
||||
die "No mass for atom type $j in data file 2";
|
||||
}
|
||||
}
|
||||
|
||||
# check box information
|
||||
die "Inconsistent box shape" if ($d1->{triclinic} != $d2->{triclinic});
|
||||
|
||||
@l = ('xlo','xhi','ylo','yhi','zlo','zhi');
|
||||
if ($d1->{triclinic}) { push @l, ('xy','xz','yz'); }
|
||||
for $i (@l) {
|
||||
$a = $d1->{$i};
|
||||
$b = $d2->{$i};
|
||||
die "Box data for $i does not match: $a $b" if (floatdiff($a,$b,0));
|
||||
}
|
||||
|
||||
for ($i=0; $i < $d1->{natoms}; ++$i) {
|
||||
$j = $i+1;
|
||||
for $t ('tag','molid','type','imgx','imgy','imgz') {
|
||||
if (exists $d1->{$t}[$i]) {
|
||||
$a = $d1->{$t}[$i];
|
||||
} else {
|
||||
$a = 0;
|
||||
}
|
||||
if (exists $d2->{$t}[$i]) {
|
||||
$b = $d2->{$t}[$i];
|
||||
} else {
|
||||
$b = 0;
|
||||
}
|
||||
die "Inconsistent data for $t, atom $j: $a vs. $b" if ($a != $b);
|
||||
}
|
||||
|
||||
for $t ('charge','posx','posy','posz') {
|
||||
if (exists $d1->{$t}[$i]) {
|
||||
$a = $d1->{$t}[$i];
|
||||
} else {
|
||||
$a = 0;
|
||||
}
|
||||
if (exists $d2->{$t}[$i]) {
|
||||
$b = $d2->{$t}[$i];
|
||||
} else {
|
||||
$b = 0;
|
||||
}
|
||||
die "Inconsistent data for $t, atom $j: $a vs. $b" if (floatdiff($a,$b,0));
|
||||
}
|
||||
}
|
||||
|
||||
}
|
||||
|
||||
########################################################################
|
||||
# main program
|
||||
|
||||
my $fp;
|
||||
|
||||
if ($#ARGV < 1) {
|
||||
die "usage $0 <file 1> <file 2>";
|
||||
}
|
||||
|
||||
print "\nLAMMPS data file validation tool. $version\n\n";
|
||||
|
||||
data_defaults(\%data1);
|
||||
data_defaults(\%data2);
|
||||
|
||||
# read in first data file
|
||||
open($fp, '<', $ARGV[0]) or die $!;
|
||||
print "opened data file 1: $ARGV[0]\n";
|
||||
$_=<$fp>;
|
||||
print;
|
||||
read_data($fp,\%data1);
|
||||
print "done reading data file 1\n\n";
|
||||
close $fp;
|
||||
|
||||
# read in second data file
|
||||
open($fp, '<', $ARGV[1]) or die $!;
|
||||
print "opened data file 2: $ARGV[1]\n";
|
||||
$_=<$fp>;
|
||||
print;
|
||||
read_data($fp,\%data2);
|
||||
print "done reading data file 2\n\n";
|
||||
close $fp;
|
||||
|
||||
# compare data sets
|
||||
syscompare(\%data1,\%data2);
|
||||
|
||||
print "File $ARGV[0] and $ARGV[1] match\n\n";
|
||||
|
||||
exit 0;
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,15 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080
|
||||
C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080
|
||||
H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027
|
||||
H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027
|
||||
H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027
|
||||
H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027
|
||||
H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027
|
||||
H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule ethane
|
||||
|
||||
XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
|
||||
XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
|
||||
XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c4 C -0.080
|
||||
C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c4 C -0.080
|
||||
H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h1 H 0.027
|
||||
H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h1 H 0.027
|
||||
H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h1 H 0.027
|
||||
H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h1 H 0.027
|
||||
H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h1 H 0.027
|
||||
H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h1 H 0.027
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule ethane
|
||||
|
||||
XXXX_1:C1 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
|
||||
XXXX_1:C2 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
|
||||
XXXX_1:H3 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H4 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H5 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H6 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H7 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H8 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
C1 4.462910000 5.148330000 -5.000410000 XXXX 1 c C -0.080
|
||||
C2 5.965490000 5.079930000 -4.999750000 XXXX 1 c C -0.080
|
||||
H3 4.099550000 6.054480000 -5.502500000 XXXX 1 h H 0.027
|
||||
H4 4.020330000 4.288350000 -5.519840000 XXXX 1 h H 0.027
|
||||
H5 4.057610000 5.156680000 -3.980190000 XXXX 1 h H 0.027
|
||||
H6 6.409980000 5.944880000 -4.490510000 XXXX 1 h H 0.027
|
||||
H7 6.329880000 4.179410000 -4.488110000 XXXX 1 h H 0.027
|
||||
H8 6.370610000 5.061380000 -6.019850000 XXXX 1 h H 0.027
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule ethane
|
||||
|
||||
XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
|
||||
XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
|
||||
XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
C1 4.462910000 5.148330000 -5.000410000 XXXX 1 CT C -0.180
|
||||
C2 5.965490000 5.079930000 -4.999750000 XXXX 1 CT C -0.180
|
||||
H3 4.099550000 6.054480000 -5.502500000 XXXX 1 HC H 0.060
|
||||
H4 4.020330000 4.288350000 -5.519840000 XXXX 1 HC H 0.060
|
||||
H5 4.057610000 5.156680000 -3.980190000 XXXX 1 HC H 0.060
|
||||
H6 6.409980000 5.944880000 -4.490510000 XXXX 1 HC H 0.060
|
||||
H7 6.329880000 4.179410000 -4.488110000 XXXX 1 HC H 0.060
|
||||
H8 6.370610000 5.061380000 -6.019850000 XXXX 1 HC H 0.060
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,36 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule ethane
|
||||
|
||||
XXXX_1:C1 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
|
||||
XXXX_1:C2 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
|
||||
XXXX_1:H3 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H4 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H5 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
|
||||
XXXX_1:H6 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H7 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
|
||||
XXXX_1:H8 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 4.600000000 5.000000000 2.500000000 HYDR 1 h H 0.000
|
||||
H2 5.400000000 5.000000000 2.500000000 HYDR 1 h H 0.000
|
||||
end
|
||||
O1 5.000000000 5.000000000 7.500000000 TIP3 2 otip O -0.834
|
||||
H2 4.000000000 5.000000000 7.500000000 TIP3 2 htip H 0.417
|
||||
H3 5.000000000 4.000000000 7.500000000 TIP3 2 htip H 0.417
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule hydrogen
|
||||
|
||||
HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
|
||||
HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
|
||||
TIP3_1:O1 O otip 2 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
|
||||
TIP3_1:H2 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
||||
TIP3_1:H3 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
O1 5.000000000 5.000000000 2.500000000 TIP3 2 o* O -0.834
|
||||
H2 4.000000000 5.000000000 2.500000000 TIP3 2 h* H 0.417
|
||||
H3 5.000000000 4.000000000 2.500000000 TIP3 2 h* H 0.417
|
||||
end
|
||||
H1 4.600000000 5.000000000 7.500000000 HYDR 1 h H 0.000
|
||||
H2 5.400000000 5.000000000 7.500000000 HYDR 1 h H 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule hydrogen
|
||||
|
||||
TIP3_1:O1 O o* 1 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
|
||||
TIP3_1:H2 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
||||
TIP3_1:H3 H h* 1 0 0 0.4170 0 0 8 1.0000 0.0000 O1
|
||||
HYDR_1:H1 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H2
|
||||
HYDR_1:H2 H h 2 0 0 0.0000 0 0 8 1.0000 0.0000 H1
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,95 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Sat Sep 28 14:53:25 2013
|
||||
PBC 9.4214 18.8428 6.8814 90.0000 90.0000 90.0000 (P1)
|
||||
O1 -1.624219154 8.097696078 1.776747746 XXXX 1 o O -0.587
|
||||
O2 1.502039588 5.454548283 5.208548215 XXXX 1 o O -0.588
|
||||
O3 5.473135150 9.582203385 1.698707871 XXXX 1 o O -0.588
|
||||
O4 1.017177018 7.836457987 1.655336849 XXXX 1 o O -0.569
|
||||
O5 2.128465751 5.133975314 1.682995589 XXXX 1 o O -0.568
|
||||
O6 -3.906651937 8.881489521 5.078345256 XXXX 1 o O -0.569
|
||||
O7 -0.505405628 6.104981557 0.520103175 XXXX 1 o O -0.593
|
||||
O8 4.368060853 4.686240017 0.509230529 XXXX 1 o O -0.598
|
||||
O9 -3.159612633 6.680696169 3.970761259 XXXX 1 o O -0.593
|
||||
O10 -0.340215093 6.181566449 3.029805285 XXXX 1 o O -0.585
|
||||
O11 4.259096511 4.745758541 3.021092421 XXXX 1 o O -0.576
|
||||
O12 -3.202135223 6.888148742 6.479770697 XXXX 1 o O -0.586
|
||||
Ca1 -2.382573017 9.453046931 0.006968682 XXXX 1 ca+ Ca 1.255
|
||||
Ca2 -2.325796023 9.576218139 3.428878127 XXXX 1 ca+ Ca 1.254
|
||||
Ca3 -0.076380180 4.079881499 1.745044087 XXXX 1 ca+ Ca 1.217
|
||||
Ca4 -5.921566269 10.257604097 5.121788234 XXXX 1 ca+ Ca 1.216
|
||||
Ca5 -1.211278300 6.053987274 5.191326594 XXXX 1 ca+ Ca 1.216
|
||||
P1 -0.385120417 7.101979887 1.743525377 XXXX 1 p P 0.480
|
||||
P2 3.460425980 4.274945926 1.740130960 XXXX 1 p P 0.481
|
||||
P3 -3.986908229 7.300465906 5.169344339 XXXX 1 p P 0.479
|
||||
O13 7.064357124 4.080776384 2.022615052 XXXX 1 o O -0.865
|
||||
H1 7.062035079 4.085255630 2.987706372 XXXX 1 ho H 0.266
|
||||
O14 6.334919154 0.061475662 5.217447746 XXXX 1 o O -0.587
|
||||
O15 3.208660412 2.704623456 1.767848215 XXXX 1 o O -0.588
|
||||
O16 -10.183835150 14.895311833 5.139407871 XXXX 1 o O -0.588
|
||||
O17 3.693522982 0.322713752 5.096036849 XXXX 1 o O -0.569
|
||||
O18 2.582234249 3.025196425 5.123695589 XXXX 1 o O -0.568
|
||||
O19 8.617351937 -0.722317782 1.637645256 XXXX 1 o O -0.569
|
||||
O20 5.216105628 2.054190182 3.960803175 XXXX 1 o O -0.593
|
||||
O21 0.342639147 3.472931722 3.949930529 XXXX 1 o O -0.598
|
||||
O22 7.870312633 1.478475570 0.530061259 XXXX 1 o O -0.593
|
||||
O23 5.050915093 1.977605290 6.470505285 XXXX 1 o O -0.585
|
||||
O24 0.451603489 3.413413198 6.461792421 XXXX 1 o O -0.576
|
||||
O25 7.912835223 1.271022997 3.039070697 XXXX 1 o O -0.586
|
||||
Ca6 -2.328126983 15.024468286 3.447668682 XXXX 1 ca+ Ca 1.255
|
||||
Ca7 -2.384903977 14.901297078 6.869578127 XXXX 1 ca+ Ca 1.254
|
||||
Ca8 4.787080180 4.079290240 5.185744087 XXXX 1 ca+ Ca 1.217
|
||||
Ca9 1.210866269 14.219911120 1.681088234 XXXX 1 ca+ Ca 1.216
|
||||
Ca10 5.921978300 2.105184465 1.750626594 XXXX 1 ca+ Ca 1.216
|
||||
P4 5.095820417 1.057191852 5.184225377 XXXX 1 p P 0.480
|
||||
P5 1.250274020 3.884225813 5.180830960 XXXX 1 p P 0.481
|
||||
P6 8.697608229 0.858705833 1.728644339 XXXX 1 p P 0.479
|
||||
O26 -2.353657124 4.078395355 5.463315052 XXXX 1 o O -0.865
|
||||
H2 -2.351335079 4.073916109 6.428406372 XXXX 1 ho H 0.266
|
||||
O27 1.624219154 8.220647401 5.104652254 XXXX 1 o O -0.587
|
||||
O28 -1.502039588 10.863795195 1.672851785 XXXX 1 o O -0.588
|
||||
O29 -5.473135150 6.736140093 5.182692129 XXXX 1 o O -0.588
|
||||
O30 -1.017177018 8.481885491 5.226063151 XXXX 1 o O -0.569
|
||||
O31 -2.128465751 11.184368164 5.198404411 XXXX 1 o O -0.568
|
||||
O32 3.906651937 7.436853957 1.803054744 XXXX 1 o O -0.569
|
||||
O33 0.505405628 10.213361921 6.361296825 XXXX 1 o O -0.593
|
||||
O34 -4.368060853 11.632103462 6.372169471 XXXX 1 o O -0.598
|
||||
O35 3.159612633 9.637647309 2.910638741 XXXX 1 o O -0.593
|
||||
O36 0.340215093 10.136777029 3.851594715 XXXX 1 o O -0.585
|
||||
O37 -4.259096511 11.572584937 3.860307579 XXXX 1 o O -0.576
|
||||
O38 3.202135223 9.430194736 0.401629303 XXXX 1 o O -0.586
|
||||
Ca11 2.382573017 6.865296547 6.874431318 XXXX 1 ca+ Ca 1.255
|
||||
Ca12 2.325796023 6.742125339 3.452521873 XXXX 1 ca+ Ca 1.254
|
||||
Ca13 0.076380180 12.238461979 5.136355913 XXXX 1 ca+ Ca 1.217
|
||||
Ca14 5.921566269 6.060739381 1.759611766 XXXX 1 ca+ Ca 1.216
|
||||
Ca15 1.211278300 10.264356204 1.690073406 XXXX 1 ca+ Ca 1.216
|
||||
P7 0.385120417 9.216363591 5.137874623 XXXX 1 p P 0.480
|
||||
P8 -3.460425980 12.043397553 5.141269040 XXXX 1 p P 0.481
|
||||
P9 3.986908229 9.017877573 1.712055661 XXXX 1 p P 0.479
|
||||
O39 -7.064357124 12.237567095 4.858784948 XXXX 1 o O -0.865
|
||||
H3 -7.062035079 12.233087848 3.893693628 XXXX 1 ho H 0.266
|
||||
O40 -6.334919154 16.256867817 1.663952254 XXXX 1 o O -0.587
|
||||
O41 -3.208660412 13.613720023 5.113551785 XXXX 1 o O -0.588
|
||||
O42 10.183835150 1.423031646 1.741992129 XXXX 1 o O -0.588
|
||||
O43 -3.693522982 15.995629726 1.785363151 XXXX 1 o O -0.569
|
||||
O44 -2.582234249 13.293147054 1.757704411 XXXX 1 o O -0.568
|
||||
O45 -8.617351937 17.040661261 5.243754744 XXXX 1 o O -0.569
|
||||
O46 -5.216105628 14.264153297 2.920596825 XXXX 1 o O -0.593
|
||||
O47 -0.342639147 12.845411756 2.931469471 XXXX 1 o O -0.598
|
||||
O48 -7.870312633 14.839867909 6.351338741 XXXX 1 o O -0.593
|
||||
O49 -5.050915093 14.340738188 0.410894715 XXXX 1 o O -0.585
|
||||
O50 -0.451603489 12.904930280 0.419607579 XXXX 1 o O -0.576
|
||||
O51 -7.912835223 15.047320482 3.842329303 XXXX 1 o O -0.586
|
||||
Ca16 2.328126983 1.293875192 3.433731318 XXXX 1 ca+ Ca 1.255
|
||||
Ca17 2.384903977 1.417046400 0.011821873 XXXX 1 ca+ Ca 1.254
|
||||
Ca18 -4.787080180 12.239053239 1.695655913 XXXX 1 ca+ Ca 1.217
|
||||
Ca19 -1.210866269 2.098432358 5.200311766 XXXX 1 ca+ Ca 1.216
|
||||
Ca20 -5.921978300 14.213159014 5.130773406 XXXX 1 ca+ Ca 1.216
|
||||
P10 -5.095820417 15.261151626 1.697174623 XXXX 1 p P 0.480
|
||||
P11 -1.250274020 12.434117665 1.700569040 XXXX 1 p P 0.481
|
||||
P12 -8.697608229 15.459637645 5.152755661 XXXX 1 p P 0.479
|
||||
O52 2.353657124 12.239948123 1.418084948 XXXX 1 o O -0.865
|
||||
H4 2.351335079 12.244427370 0.452993628 XXXX 1 ho H 0.266
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,116 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Sat Sep 28 14:53:25 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule Molecule
|
||||
|
||||
XXXX_1:O1 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O2 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O3 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O4 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O5 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O6 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O7 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O8 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O9 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O10 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O11 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O12 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:Ca1 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca2 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca3 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca4 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca5 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P1 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O4 O7 O1 O10
|
||||
XXXX_1:P2 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O8 O15 O5 O11
|
||||
XXXX_1:P3 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O12 O29 O6 O9
|
||||
XXXX_1:O13 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H1
|
||||
XXXX_1:H1 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O13
|
||||
XXXX_1:O14 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O15 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O16 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O17 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O18 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O19 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O20 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O21 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O22 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O23 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O24 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O25 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:Ca6 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca7 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca8 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca9 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca10 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P4 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O17 O20 O14 O23
|
||||
XXXX_1:P5 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O21 O2 O18 O24
|
||||
XXXX_1:P6 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O25 O42 O19 O22
|
||||
XXXX_1:O26 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H2
|
||||
XXXX_1:H2 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O26
|
||||
XXXX_1:O27 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O28 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O29 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O30 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O31 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O32 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O33 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O34 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O35 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O36 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O37 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O38 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:Ca11 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca12 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca13 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca14 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca15 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P7 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O30 O33 O27 O36
|
||||
XXXX_1:P8 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O34 O41 O31 O37
|
||||
XXXX_1:P9 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O38 O3 O32 O35
|
||||
XXXX_1:O39 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H3
|
||||
XXXX_1:H3 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O39
|
||||
XXXX_1:O40 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O41 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O42 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O43 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O44 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O45 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O46 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O47 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O48 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O49 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O50 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O51 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:Ca16 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca17 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca18 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca19 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca20 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P10 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O43 O46 O40 O49
|
||||
XXXX_1:P11 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O47 O28 O44 O50
|
||||
XXXX_1:P12 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O51 O16 O45 O48
|
||||
XXXX_1:O52 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H4
|
||||
XXXX_1:H4 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O52
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,95 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Sat Sep 28 14:53:25 2013
|
||||
PBC 9.4214 18.8428 6.8814 90.0000 90.0000 90.0000 (P1)
|
||||
O1 -1.624219154 8.097696078 1.776747746 XXXX 1 o O -0.587
|
||||
O2 1.502039588 5.454548283 5.208548215 XXXX 1 o O -0.588
|
||||
O3 5.473135150 9.582203385 1.698707871 XXXX 1 o O -0.588
|
||||
O4 1.017177018 7.836457987 1.655336849 XXXX 1 o O -0.569
|
||||
O5 2.128465751 5.133975314 1.682995589 XXXX 1 o O -0.568
|
||||
O6 -3.906651937 8.881489521 5.078345256 XXXX 1 o O -0.569
|
||||
O7 -0.505405628 6.104981557 0.520103175 XXXX 1 o O -0.593
|
||||
O8 4.368060853 4.686240017 0.509230529 XXXX 1 o O -0.598
|
||||
O9 -3.159612633 6.680696169 3.970761259 XXXX 1 o O -0.593
|
||||
O10 -0.340215093 6.181566449 3.029805285 XXXX 1 o O -0.585
|
||||
O11 4.259096511 4.745758541 3.021092421 XXXX 1 o O -0.576
|
||||
O12 -3.202135223 6.888148742 6.479770697 XXXX 1 o O -0.586
|
||||
Ca1 -2.382573017 9.453046931 0.006968682 XXXX 1 ca+ Ca 1.255
|
||||
Ca2 -2.325796023 9.576218139 3.428878127 XXXX 1 ca+ Ca 1.254
|
||||
Ca3 -0.076380180 4.079881499 1.745044087 XXXX 1 ca+ Ca 1.217
|
||||
Ca4 -5.921566269 10.257604097 5.121788234 XXXX 1 ca+ Ca 1.216
|
||||
Ca5 -1.211278300 6.053987274 5.191326594 XXXX 1 ca+ Ca 1.216
|
||||
P1 -0.385120417 7.101979887 1.743525377 XXXX 1 p P 0.480
|
||||
P2 3.460425980 4.274945926 1.740130960 XXXX 1 p P 0.481
|
||||
P3 -3.986908229 7.300465906 5.169344339 XXXX 1 p P 0.479
|
||||
O13 7.064357124 4.080776384 2.022615052 XXXX 1 o O -0.865
|
||||
H1 7.062035079 4.085255630 2.987706372 XXXX 1 ho H 0.266
|
||||
O14 6.334919154 0.061475662 5.217447746 XXXX 1 o O -0.587
|
||||
O15 3.208660412 2.704623456 1.767848215 XXXX 1 o O -0.588
|
||||
O16 -10.183835150 14.895311833 5.139407871 XXXX 1 o O -0.588
|
||||
O17 3.693522982 0.322713752 5.096036849 XXXX 1 o O -0.569
|
||||
O18 2.582234249 3.025196425 5.123695589 XXXX 1 o O -0.568
|
||||
O19 8.617351937 -0.722317782 1.637645256 XXXX 1 o O -0.569
|
||||
O20 5.216105628 2.054190182 3.960803175 XXXX 1 o O -0.593
|
||||
O21 0.342639147 3.472931722 3.949930529 XXXX 1 o O -0.598
|
||||
O22 7.870312633 1.478475570 0.530061259 XXXX 1 o O -0.593
|
||||
O23 5.050915093 1.977605290 6.470505285 XXXX 1 o O -0.585
|
||||
O24 0.451603489 3.413413198 6.461792421 XXXX 1 o O -0.576
|
||||
O25 7.912835223 1.271022997 3.039070697 XXXX 1 o O -0.586
|
||||
Ca6 -2.328126983 15.024468286 3.447668682 XXXX 1 ca+ Ca 1.255
|
||||
Ca7 -2.384903977 14.901297078 6.869578127 XXXX 1 ca+ Ca 1.254
|
||||
Ca8 4.787080180 4.079290240 5.185744087 XXXX 1 ca+ Ca 1.217
|
||||
Ca9 1.210866269 14.219911120 1.681088234 XXXX 1 ca+ Ca 1.216
|
||||
Ca10 5.921978300 2.105184465 1.750626594 XXXX 1 ca+ Ca 1.216
|
||||
P4 5.095820417 1.057191852 5.184225377 XXXX 1 p P 0.480
|
||||
P5 1.250274020 3.884225813 5.180830960 XXXX 1 p P 0.481
|
||||
P6 8.697608229 0.858705833 1.728644339 XXXX 1 p P 0.479
|
||||
O26 -2.353657124 4.078395355 5.463315052 XXXX 1 o O -0.865
|
||||
H2 -2.351335079 4.073916109 6.428406372 XXXX 1 ho H 0.266
|
||||
O27 1.624219154 8.220647401 5.104652254 XXXX 1 o O -0.587
|
||||
O28 -1.502039588 10.863795195 1.672851785 XXXX 1 o O -0.588
|
||||
O29 -5.473135150 6.736140093 5.182692129 XXXX 1 o O -0.588
|
||||
O30 -1.017177018 8.481885491 5.226063151 XXXX 1 o O -0.569
|
||||
O31 -2.128465751 11.184368164 5.198404411 XXXX 1 o O -0.568
|
||||
O32 3.906651937 7.436853957 1.803054744 XXXX 1 o O -0.569
|
||||
O33 0.505405628 10.213361921 6.361296825 XXXX 1 o O -0.593
|
||||
O34 -4.368060853 11.632103462 6.372169471 XXXX 1 o O -0.598
|
||||
O35 3.159612633 9.637647309 2.910638741 XXXX 1 o O -0.593
|
||||
O36 0.340215093 10.136777029 3.851594715 XXXX 1 o O -0.585
|
||||
O37 -4.259096511 11.572584937 3.860307579 XXXX 1 o O -0.576
|
||||
O38 3.202135223 9.430194736 0.401629303 XXXX 1 o O -0.586
|
||||
Ca11 2.382573017 6.865296547 6.874431318 XXXX 1 ca+ Ca 1.255
|
||||
Ca12 2.325796023 6.742125339 3.452521873 XXXX 1 ca+ Ca 1.254
|
||||
Ca13 0.076380180 12.238461979 5.136355913 XXXX 1 ca+ Ca 1.217
|
||||
Ca14 5.921566269 6.060739381 1.759611766 XXXX 1 ca+ Ca 1.216
|
||||
Ca15 1.211278300 10.264356204 1.690073406 XXXX 1 ca+ Ca 1.216
|
||||
P7 0.385120417 9.216363591 5.137874623 XXXX 1 p P 0.480
|
||||
P8 -3.460425980 12.043397553 5.141269040 XXXX 1 p P 0.481
|
||||
P9 3.986908229 9.017877573 1.712055661 XXXX 1 p P 0.479
|
||||
O39 -7.064357124 12.237567095 4.858784948 XXXX 1 o O -0.865
|
||||
H3 -7.062035079 12.233087848 3.893693628 XXXX 1 ho H 0.266
|
||||
O40 -6.334919154 16.256867817 1.663952254 XXXX 1 o O -0.587
|
||||
O41 -3.208660412 13.613720023 5.113551785 XXXX 1 o O -0.588
|
||||
O42 10.183835150 1.423031646 1.741992129 XXXX 1 o O -0.588
|
||||
O43 -3.693522982 15.995629726 1.785363151 XXXX 1 o O -0.569
|
||||
O44 -2.582234249 13.293147054 1.757704411 XXXX 1 o O -0.568
|
||||
O45 -8.617351937 17.040661261 5.243754744 XXXX 1 o O -0.569
|
||||
O46 -5.216105628 14.264153297 2.920596825 XXXX 1 o O -0.593
|
||||
O47 -0.342639147 12.845411756 2.931469471 XXXX 1 o O -0.598
|
||||
O48 -7.870312633 14.839867909 6.351338741 XXXX 1 o O -0.593
|
||||
O49 -5.050915093 14.340738188 0.410894715 XXXX 1 o O -0.585
|
||||
O50 -0.451603489 12.904930280 0.419607579 XXXX 1 o O -0.576
|
||||
O51 -7.912835223 15.047320482 3.842329303 XXXX 1 o O -0.586
|
||||
Ca16 2.328126983 1.293875192 3.433731318 XXXX 1 ca+ Ca 1.255
|
||||
Ca17 2.384903977 1.417046400 0.011821873 XXXX 1 ca+ Ca 1.254
|
||||
Ca18 -4.787080180 12.239053239 1.695655913 XXXX 1 ca+ Ca 1.217
|
||||
Ca19 -1.210866269 2.098432358 5.200311766 XXXX 1 ca+ Ca 1.216
|
||||
Ca20 -5.921978300 14.213159014 5.130773406 XXXX 1 ca+ Ca 1.216
|
||||
P10 -5.095820417 15.261151626 1.697174623 XXXX 1 p P 0.480
|
||||
P11 -1.250274020 12.434117665 1.700569040 XXXX 1 p P 0.481
|
||||
P12 -8.697608229 15.459637645 5.152755661 XXXX 1 p P 0.479
|
||||
O52 2.353657124 12.239948123 1.418084948 XXXX 1 o O -0.865
|
||||
H4 2.351335079 12.244427370 0.452993628 XXXX 1 ho H 0.266
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,116 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Sat Sep 28 14:53:25 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule Molecule
|
||||
|
||||
XXXX_1:O1 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O2 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O3 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O4 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O5 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O6 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O7 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O8 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O9 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O10 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P1
|
||||
XXXX_1:O11 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O12 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:Ca1 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca2 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca3 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca4 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca5 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P1 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O4 O7 O1 O10
|
||||
XXXX_1:P2 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O8 O15 O5 O11
|
||||
XXXX_1:P3 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O12 O29 O6 O9
|
||||
XXXX_1:O13 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H1
|
||||
XXXX_1:H1 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O13
|
||||
XXXX_1:O14 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O15 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P2
|
||||
XXXX_1:O16 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O17 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O18 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O19 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O20 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O21 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O22 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O23 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P4
|
||||
XXXX_1:O24 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P5
|
||||
XXXX_1:O25 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:Ca6 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca7 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca8 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca9 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca10 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P4 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O17 O20 O14 O23
|
||||
XXXX_1:P5 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O21 O2 O18 O24
|
||||
XXXX_1:P6 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O25 O42 O19 O22
|
||||
XXXX_1:O26 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H2
|
||||
XXXX_1:H2 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O26
|
||||
XXXX_1:O27 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O28 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O29 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P3
|
||||
XXXX_1:O30 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O31 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O32 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O33 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O34 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O35 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:O36 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P7
|
||||
XXXX_1:O37 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O38 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P9
|
||||
XXXX_1:Ca11 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca12 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca13 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca14 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca15 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P7 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O30 O33 O27 O36
|
||||
XXXX_1:P8 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O34 O41 O31 O37
|
||||
XXXX_1:P9 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O38 O3 O32 O35
|
||||
XXXX_1:O39 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H3
|
||||
XXXX_1:H3 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O39
|
||||
XXXX_1:O40 O o ? 0 1- -0.5867 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O41 O o ? 0 1- -0.5877 0 0 8 1.0000 0.0000 P8
|
||||
XXXX_1:O42 O o ? 0 1- -0.5880 0 0 8 1.0000 0.0000 P6
|
||||
XXXX_1:O43 O o ? 0 1- -0.5692 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O44 O o ? 0 1- -0.5678 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O45 O o ? 0 1- -0.5689 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O46 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O47 O o ? 0 1- -0.5975 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O48 O o ? 0 1- -0.5926 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:O49 O o ? 0 1- -0.5850 0 0 8 1.0000 0.0000 P10
|
||||
XXXX_1:O50 O o ? 0 1- -0.5761 0 0 8 1.0000 0.0000 P11
|
||||
XXXX_1:O51 O o ? 0 1- -0.5864 0 0 8 1.0000 0.0000 P12
|
||||
XXXX_1:Ca16 Ca ca+ ? 0 2+ 1.2549 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca17 Ca ca+ ? 0 2+ 1.2543 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca18 Ca ca+ ? 0 2+ 1.2171 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca19 Ca ca+ ? 0 2+ 1.2161 0 0 8 1.0000 0.0000
|
||||
XXXX_1:Ca20 Ca ca+ ? 0 2+ 1.2165 0 0 8 1.0000 0.0000
|
||||
XXXX_1:P10 P p ? 0 1+ 0.4795 0 0 8 1.0000 0.0000 O43 O46 O40 O49
|
||||
XXXX_1:P11 P p ? 0 1+ 0.4810 0 0 8 1.0000 0.0000 O47 O28 O44 O50
|
||||
XXXX_1:P12 P p ? 0 1+ 0.4788 0 0 8 1.0000 0.0000 O51 O16 O45 O48
|
||||
XXXX_1:O52 O o ? 0 1- -0.8653 0 0 8 1.0000 0.0000 H4
|
||||
XXXX_1:H4 H ho ? 0 0 0.2657 0 0 8 1.0000 0.0000 O52
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,9 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 4.600000000 5.000000000 5.000000000 HYDR 1 h H 0.000
|
||||
H2 5.400000000 5.000000000 5.000000000 HYDR 1 h H 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule hydrogen
|
||||
|
||||
HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
|
||||
HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,9 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:42:22 2013
|
||||
PBC 10.0000 10.0000 10.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 4.600000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000
|
||||
H2 5.400000000 5.000000000 5.000000000 HYDR 1 h1h H 0.000
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,30 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule hydrogen
|
||||
|
||||
HYDR_1:H1 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
|
||||
HYDR_1:H2 H h1h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.PyAC_bulk-clayff
|
||||
units real
|
||||
boundary p p p
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/long 15.0
|
||||
pair_modify mix geometric
|
||||
bond_style harmonic
|
||||
kspace_style pppm 1.0e-5
|
||||
|
||||
read_data PyAC_bulk-clayff.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data PyAC_bulk-clayff.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.benzene-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data benzene-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data benzene-class1.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.benzene-class2a
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data benzene-class2a.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data benzene-class2a.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.benzene-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data benzene-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data benzene-class2b.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.cnt-hexagonal-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data cnt-hexagonal-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data cnt-hexagonal-class1.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.cnt-hexagonal-class2a
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data cnt-hexagonal-class2a.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data cnt-hexagonal-class2a.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.cnt-hexagonal-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data cnt-hexagonal-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data cnt-hexagonal-class2b.data2
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
log log.crambin-class1
|
||||
units real
|
||||
boundary m m m
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data crambin-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data crambin-class1.data2
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
log log.decane-oplsaa
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style opls
|
||||
|
||||
read_data decane-oplsaa.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data decane-oplsaa.data2
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
log log.ethane-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
|
||||
read_data ethane-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data ethane-class1.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.ethane-class2a
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data ethane-class2a.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data ethane-class2a.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.ethane-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data ethane-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data ethane-class2b.data2
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
log log.ethane-oplsaa
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style opls
|
||||
|
||||
read_data ethane-oplsaa.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data ethane-oplsaa.data2
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
log log.h2-h2o-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
read_data h2-h2o-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data h2-h2o-class1.data2
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
log log.h2-h2o-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
|
||||
read_data h2-h2o-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data h2-h2o-class2b.data2
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
log log.hap_crystal-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
read_data hap_crystal-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data hap_crystal-class1.data2
|
||||
|
|
@ -0,0 +1,14 @@
|
|||
log log.hap_crystal-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data hap_crystal-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data hap_crystal-class2b.data2
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
log log.hydrogen-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
|
||||
read_data hydrogen-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data hydrogen-class1.data2
|
||||
|
|
@ -0,0 +1,12 @@
|
|||
log log.hydrogen-class2a
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
|
||||
read_data hydrogen-class2a.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data hydrogen-class2a.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.naphthalene-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data naphthalene-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data naphthalene-class1.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.naphthalene-class2a
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data naphthalene-class2a.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data naphthalene-class2a.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.naphthalene-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
|
||||
read_data naphthalene-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data naphthalene-class2b.data2
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
log log.nylon-class1
|
||||
units real
|
||||
boundary m m m
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data nylon-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data nylon-class1.data2
|
||||
|
|
@ -0,0 +1,16 @@
|
|||
log log.phen3_cff97-class1
|
||||
boundary m m m
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
dihedral_style harmonic
|
||||
improper_style cvff
|
||||
|
||||
read_data phen3_cff97-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data phen3_cff97-class1.data2
|
||||
|
|
@ -0,0 +1,15 @@
|
|||
log log.solv-poly-class2c
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/long 10.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
dihedral_style class2
|
||||
improper_style class2
|
||||
kspace_style pppm 1.0e-4
|
||||
read_data solv-poly-class2c.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data solv-poly-class2c.data2
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
log log.water-class1
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/cut/coul/cut 15.0
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
|
||||
read_data water-class1.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data water-class1.data2
|
||||
|
|
@ -0,0 +1,13 @@
|
|||
log log.water-class2b
|
||||
units real
|
||||
atom_style full
|
||||
pair_style lj/class2/coul/cut 15.0
|
||||
bond_style class2
|
||||
angle_style class2
|
||||
|
||||
read_data water-class2b.data
|
||||
|
||||
thermo_style multi
|
||||
minimize 0.0 0.0 100 1000
|
||||
|
||||
write_data water-class2b.data2
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:43:30 2013
|
||||
PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132
|
||||
C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128
|
||||
C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127
|
||||
C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117
|
||||
C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037
|
||||
C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036
|
||||
C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117
|
||||
H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131
|
||||
H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133
|
||||
H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132
|
||||
C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119
|
||||
C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127
|
||||
C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127
|
||||
C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118
|
||||
H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132
|
||||
H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131
|
||||
H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133
|
||||
H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule naphthalene
|
||||
|
||||
NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
|
||||
NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
|
||||
NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
|
||||
NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
|
||||
NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
|
||||
NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
|
||||
NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
|
||||
NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
|
||||
NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
|
||||
NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
|
||||
NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
|
||||
NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
|
||||
NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
|
||||
NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
|
||||
NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
|
||||
NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
|
||||
NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:43:30 2013
|
||||
PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h1 H 0.132
|
||||
C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 c3a C -0.128
|
||||
C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 c3a C -0.127
|
||||
C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 c3a C -0.117
|
||||
C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 c3a C -0.037
|
||||
C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 c3a C -0.036
|
||||
C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 c3a C -0.117
|
||||
H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h1 H 0.131
|
||||
H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h1 H 0.133
|
||||
H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h1 H 0.132
|
||||
C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 c3a C -0.119
|
||||
C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 c3a C -0.127
|
||||
C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 c3a C -0.127
|
||||
C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 c3a C -0.118
|
||||
H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h1 H 0.132
|
||||
H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h1 H 0.131
|
||||
H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h1 H 0.133
|
||||
H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h1 H 0.131
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule naphthalene
|
||||
|
||||
NAPH_1:H1 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
|
||||
NAPH_1:C2 C c3a 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
NAPH_1:C3 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
|
||||
NAPH_1:C4 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
|
||||
NAPH_1:C5 C c3a 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
|
||||
NAPH_1:C6 C c3a 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
|
||||
NAPH_1:C7 C c3a 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
|
||||
NAPH_1:H8 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
|
||||
NAPH_1:H9 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
|
||||
NAPH_1:H10 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
|
||||
NAPH_1:C11 C c3a 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
|
||||
NAPH_1:C12 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
|
||||
NAPH_1:C13 C c3a 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
|
||||
NAPH_1:C14 C c3a 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
|
||||
NAPH_1:H15 H h1 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
|
||||
NAPH_1:H16 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
|
||||
NAPH_1:H17 H h1 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
|
||||
NAPH_1:H18 H h1 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=ON
|
||||
Materials Studio Generated CAR File
|
||||
!DATE Tue Jul 02 12:43:30 2013
|
||||
PBC 20.0000 20.0000 20.0000 90.0000 90.0000 90.0000 (P1)
|
||||
H1 6.500000000 -9.500000000 -10.000000000 NAPH 1 h H 0.132
|
||||
C2 7.599900000 -9.500000000 -10.000000000 NAPH 1 cp C -0.128
|
||||
C3 8.288980000 -8.262840000 -10.000000000 NAPH 1 cp C -0.127
|
||||
C4 9.661860000 -8.228710000 -10.001500000 NAPH 1 cp C -0.117
|
||||
C5 10.406020000 -9.440000000 -10.006040000 NAPH 1 cp C -0.037
|
||||
C6 9.719960000 -10.680950000 -10.004000000 NAPH 1 cp C -0.036
|
||||
C7 8.297670000 -10.682850000 -10.001160000 NAPH 1 cp C -0.117
|
||||
H8 7.705780000 -7.329930000 -9.996380000 NAPH 1 h H 0.131
|
||||
H9 10.206130000 -7.272850000 -10.002830000 NAPH 1 h H 0.133
|
||||
H10 7.770540000 -11.648530000 -10.000400000 NAPH 1 h H 0.132
|
||||
C11 11.828680000 -9.441740000 -10.010130000 NAPH 1 cp C -0.119
|
||||
C12 12.527620000 -10.622850000 -10.015250000 NAPH 1 cp C -0.127
|
||||
C13 11.844840000 -11.863540000 -10.015940000 NAPH 1 cp C -0.127
|
||||
C14 10.470950000 -11.888220000 -10.009030000 NAPH 1 cp C -0.118
|
||||
H15 12.355170000 -8.475370000 -10.009670000 NAPH 1 h H 0.132
|
||||
H16 13.627550000 -10.611020000 -10.018380000 NAPH 1 h H 0.131
|
||||
H17 12.414260000 -12.804680000 -10.020060000 NAPH 1 h H 0.133
|
||||
H18 9.938140000 -12.850570000 -10.009550000 NAPH 1 h H 0.131
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!Date: Tue Jul 02 12:43:30 2013 Materials Studio Generated MDF file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type
|
||||
@column 3 charge_group
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge
|
||||
@column 7 switching_atom
|
||||
@column 8 oop_flag
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule naphthalene
|
||||
|
||||
NAPH_1:H1 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C2
|
||||
NAPH_1:C2 C cp 1 0 0 -0.1280 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
|
||||
NAPH_1:C3 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H8
|
||||
NAPH_1:C4 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H9
|
||||
NAPH_1:C5 C cp 1 0 0 -0.0370 0 0 8 1.0000 0.0000 C4/1.5 C6/1.5 C11/1.5
|
||||
NAPH_1:C6 C cp 1 0 0 -0.0360 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 C14/1.5
|
||||
NAPH_1:C7 C cp 1 0 0 -0.1170 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H10
|
||||
NAPH_1:H8 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C3
|
||||
NAPH_1:H9 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C4
|
||||
NAPH_1:H10 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C7
|
||||
NAPH_1:C11 C cp 1 0 0 -0.1190 0 0 8 1.0000 0.0000 C5/1.5 C12/1.5 H15
|
||||
NAPH_1:C12 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C11/1.5 C13/1.5 H16
|
||||
NAPH_1:C13 C cp 1 0 0 -0.1270 0 0 8 1.0000 0.0000 C12/1.5 C14/1.5 H17
|
||||
NAPH_1:C14 C cp 1 0 0 -0.1180 0 0 8 1.0000 0.0000 C6/1.5 C13/1.5 H18
|
||||
NAPH_1:H15 H h 1 0 0 0.1320 0 0 8 1.0000 0.0000 C11
|
||||
NAPH_1:H16 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C12
|
||||
NAPH_1:H17 H h 1 0 0 0.1330 0 0 8 1.0000 0.0000 C13
|
||||
NAPH_1:H18 H h 1 0 0 0.1310 0 0 8 1.0000 0.0000 C14
|
||||
|
||||
!
|
||||
#symmetry
|
||||
@periodicity 3 xyz
|
||||
@group (P1)
|
||||
|
||||
#end
|
||||
|
|
@ -0,0 +1,124 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=OFF
|
||||
input file for discover
|
||||
!DATE Mon Jul 14 17:01:24 1997
|
||||
C 1.493000031 20.593999863 -0.449999988 MOL 1 c2 C 0.220
|
||||
C1 2.328000069 19.871000290 0.623000026 MOL 1 c2 C -0.200
|
||||
C2 2.887000084 20.902999878 1.621000051 MOL 1 c2 C -0.200
|
||||
C3 3.533999920 20.169000626 2.809999943 MOL 1 c2 C -0.200
|
||||
C4 4.085000038 21.201000214 3.812999964 MOL 1 c2 C -0.200
|
||||
C5 4.731999874 20.466999054 5.001999855 MOL 1 c2 C 0.020
|
||||
N 5.270999908 21.479000092 5.985000134 MOL 1 n N -0.500
|
||||
C6 6.477000237 21.142000198 6.829999924 MOL 1 c' C 0.380
|
||||
O 7.435999870 22.232000351 7.244999886 MOL 1 o' O -0.380
|
||||
C7 6.728000164 19.687000275 7.267000198 MOL 1 c2 C -0.200
|
||||
C8 7.763999939 19.665000916 8.406999588 MOL 1 c2 C -0.200
|
||||
C9 7.464000225 18.486000061 9.350999832 MOL 1 c2 C -0.200
|
||||
C10 8.416000366 18.541000366 10.560999870 MOL 1 c2 C -0.200
|
||||
C11 8.112999916 17.364999771 11.506999969 MOL 1 c' C 0.380
|
||||
O1 6.711999893 16.809000015 11.597000122 MOL 1 o' O -0.380
|
||||
HC1 2.111000061 20.704999924 -1.401000023 MOL 1 h H 0.100
|
||||
HC2 1.195999980 21.625999451 -0.067000002 MOL 1 h H 0.100
|
||||
H11 3.191999912 19.319000244 0.125000000 MOL 1 h H 0.100
|
||||
H12 1.669999957 19.124000549 1.179000020 MOL 1 h H 0.100
|
||||
H21 3.670000076 21.548999786 1.101999998 MOL 1 h H 0.100
|
||||
H22 2.039000034 21.563999176 1.998999953 MOL 1 h H 0.100
|
||||
H31 4.388000011 19.513999939 2.434000015 MOL 1 h H 0.100
|
||||
H32 2.753999949 19.517999649 3.325999975 MOL 1 h H 0.100
|
||||
H41 4.866000175 21.853000641 3.298000097 MOL 1 h H 0.100
|
||||
H42 3.232000113 21.857000351 4.190000057 MOL 1 h H 0.100
|
||||
H51 5.585000038 19.811000824 4.625999928 MOL 1 h H 0.100
|
||||
H52 3.951999903 19.815999985 5.518000126 MOL 1 h H 0.100
|
||||
HN 4.782000065 22.469999313 6.085999966 MOL 1 hn H 0.280
|
||||
H71 7.124000072 19.086999893 6.382999897 MOL 1 h H 0.100
|
||||
H72 5.751999855 19.225000381 7.632999897 MOL 1 h H 0.100
|
||||
H81 8.809000015 19.542999268 7.967999935 MOL 1 h H 0.100
|
||||
H82 7.709000111 20.642000198 8.989999771 MOL 1 h H 0.100
|
||||
H91 7.614999771 17.503000259 8.793999672 MOL 1 h H 0.100
|
||||
H92 6.385000229 18.555000305 9.713999748 MOL 1 h H 0.100
|
||||
H101 9.494999886 18.468999863 10.199000359 MOL 1 h H 0.100
|
||||
H102 8.267000198 19.524000168 11.118000031 MOL 1 h H 0.100
|
||||
N1 9.217000008 16.766000748 12.345000267 MOL 1 n N -0.500
|
||||
C12 8.902999878 16.179000854 13.701000214 MOL 1 c2 C 0.020
|
||||
C13 9.892000198 15.039999962 14.008999825 MOL 1 c2 C -0.200
|
||||
C14 9.138999939 13.871000290 14.671999931 MOL 1 c2 C -0.200
|
||||
C15 10.074000359 12.652999878 14.779999733 MOL 1 c2 C -0.200
|
||||
C16 9.317999840 11.480999947 15.434000015 MOL 1 c2 C -0.200
|
||||
C17 10.253000259 10.262000084 15.543000221 MOL 1 c2 C 0.020
|
||||
N2 9.512000084 9.114000320 16.184000015 MOL 1 n N -0.500
|
||||
C18 10.263999939 8.095999718 17.007999420 MOL 1 c' C 0.380
|
||||
O2 11.720000267 8.319999695 17.337999344 MOL 1 o' O -0.380
|
||||
C19 9.545000076 6.831999779 17.513000488 MOL 1 c2 C -0.200
|
||||
C20 10.385999680 6.170000076 18.621000290 MOL 1 c2 C -0.200
|
||||
C21 9.451999664 5.482999802 19.634000778 MOL 1 c2 C -0.200
|
||||
C22 10.281999588 4.934999943 20.809999466 MOL 1 c2 C -0.200
|
||||
H221 10.808575630 5.755126953 21.298067093 MOL 1 h H 0.100
|
||||
H222 11.006152153 4.209916592 20.438573837 MOL 1 h H 0.100
|
||||
C23 9.347999573 4.250999928 21.825000763 MOL 1 c' C 0.380
|
||||
O3 9.854000092 3.098999977 22.659999847 MOL 1 o' O -0.380
|
||||
H1 10.260000229 16.757999420 11.965000153 MOL 1 hn H 0.280
|
||||
H121 8.998000145 16.989000320 14.496999741 MOL 1 h H 0.100
|
||||
H122 7.839000225 15.769000053 13.699999809 MOL 1 h H 0.100
|
||||
H131 10.701999664 15.418999672 14.715999603 MOL 1 h H 0.100
|
||||
H132 10.373000145 14.680000305 13.039999962 MOL 1 h H 0.100
|
||||
H141 8.796999931 14.180999756 15.713999748 MOL 1 h H 0.100
|
||||
H142 8.229999542 13.597000122 14.039999962 MOL 1 h H 0.100
|
||||
H151 10.979000092 12.923000336 15.418000221 MOL 1 h H 0.100
|
||||
H152 10.421999931 12.345999718 13.739000320 MOL 1 h H 0.100
|
||||
H161 8.970999718 11.786999702 16.475999832 MOL 1 h H 0.100
|
||||
H162 8.413000107 11.208999634 14.796999931 MOL 1 h H 0.100
|
||||
H171 11.159000397 10.532999992 16.180000305 MOL 1 h H 0.100
|
||||
H172 10.600999832 9.956000328 14.501000404 MOL 1 h H 0.100
|
||||
H2 8.413999557 9.017000198 16.048999786 MOL 1 hn H 0.280
|
||||
H191 9.411000252 6.098999977 16.649999619 MOL 1 h H 0.100
|
||||
H192 8.522999763 7.116000175 17.930999756 MOL 1 h H 0.100
|
||||
H201 11.081000328 5.394000053 18.159000397 MOL 1 h H 0.100
|
||||
H202 11.005000114 6.965000153 19.155000687 MOL 1 h H 0.100
|
||||
H211 8.904000282 4.623000145 19.124000549 MOL 1 h H 0.100
|
||||
H212 8.692000389 6.237999916 20.024999619 MOL 1 h H 0.100
|
||||
N3 7.925000191 4.731999874 21.985000610 MOL 1 n N -0.500
|
||||
C24 7.053999901 4.160999775 23.077999115 MOL 1 c2 C 0.020
|
||||
C25 6.034999847 5.223000050 23.531999588 MOL 1 c2 C -0.200
|
||||
C26 5.895999908 5.179999828 25.065000534 MOL 1 c2 C -0.200
|
||||
C27 5.052000046 6.377999783 25.538000107 MOL 1 c2 C -0.200
|
||||
C28 4.921000004 6.340000153 27.072000504 MOL 1 c2 C -0.200
|
||||
C29 4.077000141 7.538000107 27.545999527 MOL 1 c2 C 0.020
|
||||
N4 3.948999882 7.500999928 29.049999237 MOL 1 n N -0.500
|
||||
C30 2.717999935 8.065999985 29.716999054 MOL 1 c' C 0.380
|
||||
O4 1.600000024 8.638999939 28.878000259 MOL 1 o' O -0.380
|
||||
C31 2.601000071 8.059000015 31.252000809 MOL 1 c2 C -0.200
|
||||
C32 1.139000058 8.319000244 31.658000946 MOL 1 c2 C -0.200
|
||||
C33 0.828000009 7.570000172 32.967998505 MOL 1 c2 C -0.200
|
||||
C34 -0.667999983 7.721000195 33.304000854 MOL 1 c2 C -0.200
|
||||
C35 -0.978999972 6.969999790 34.611000061 MOL 1 c' C 0.450
|
||||
O5 -2.085999966 7.455999851 35.515998840 MOL 1 o- O -0.500
|
||||
H3 7.519999981 5.506000042 21.299999237 MOL 1 hn H 0.280
|
||||
H241 6.498000145 3.246999979 22.683000565 MOL 1 h H 0.100
|
||||
H242 7.703999996 3.855999947 23.962999344 MOL 1 h H 0.100
|
||||
H251 5.022999763 5.008999825 23.052999496 MOL 1 h H 0.100
|
||||
H252 6.395999908 6.256000042 23.211999893 MOL 1 h H 0.100
|
||||
H261 5.383999825 4.209000111 25.372999191 MOL 1 h H 0.100
|
||||
H262 6.929999828 5.231999874 25.541999817 MOL 1 h H 0.100
|
||||
H271 4.014999866 6.322000027 25.068000793 MOL 1 h H 0.100
|
||||
H272 5.559999943 7.348999977 25.224000931 MOL 1 h H 0.100
|
||||
H281 4.413000107 5.369999886 27.386999130 MOL 1 h H 0.100
|
||||
H282 5.958000183 6.395999908 27.544000626 MOL 1 h H 0.100
|
||||
H291 3.039999962 7.482999802 27.075000763 MOL 1 h H 0.100
|
||||
H292 4.585000038 8.508999825 27.232000351 MOL 1 h H 0.100
|
||||
H4 4.760000229 7.059000015 29.665000916 MOL 1 hn H 0.280
|
||||
H311 3.266999960 8.875000000 31.687999725 MOL 1 h H 0.100
|
||||
H312 2.931999922 7.044000149 31.653999329 MOL 1 h H 0.100
|
||||
H321 0.980000019 9.437000275 31.813999176 MOL 1 h H 0.100
|
||||
H322 0.442999989 7.947999954 30.834999084 MOL 1 h H 0.100
|
||||
H331 1.452999949 8.008000374 33.813999176 MOL 1 h H 0.100
|
||||
H332 1.078999996 6.465000153 32.842998505 MOL 1 h H 0.100
|
||||
H341 -0.919000030 8.826000214 33.431999207 MOL 1 h H 0.100
|
||||
H342 -1.294000030 7.285999775 32.457000732 MOL 1 h H 0.100
|
||||
O6 -0.179000005 5.745999813 34.987998962 MOL 1 o- O -0.500
|
||||
N5 0.250000000 19.790000916 -0.746999979 MOL 1 n4 N -0.500
|
||||
HN51 0.118000001 19.704999924 -1.845999956 MOL 1 hn H 0.360
|
||||
HN52 -0.634000003 20.298000336 -0.307000011 MOL 1 hn H 0.360
|
||||
H53 0.349999994 18.775999069 -0.307000011 MOL 1 hn H 0.360
|
||||
end
|
||||
end
|
||||
|
||||
|
|
@ -0,0 +1,142 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!DATE: Mon Jul 14 17:01:24 1997 INSIGHT generated molecular data file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type cvff
|
||||
@column 3 charge_group cvff
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge cvff
|
||||
@column 7 switching_atom cvff
|
||||
@column 8 oop_flag cvff
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule NYLON2
|
||||
|
||||
MOL_1:C C c2 MOL 0 0 0.2200 0 0 8 1.0000 0.0000 C1 HC1 HC2 N5
|
||||
MOL_1:C1 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C C2 H11 H12
|
||||
MOL_1:C2 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C1 C3 H21 H22
|
||||
MOL_1:C3 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C2 C4 H31 H32
|
||||
MOL_1:C4 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C3 C5 H41 H42
|
||||
MOL_1:C5 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C4 N H51 H52
|
||||
MOL_1:N N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C5 C6 HN
|
||||
MOL_1:C6 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N O/2.0 C7
|
||||
MOL_1:O O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C6/2.0
|
||||
MOL_1:C7 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C6 C8 H71 H72
|
||||
MOL_1:C8 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C7 C9 H81 H82
|
||||
MOL_1:C9 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C8 C10 H91 H92
|
||||
MOL_1:C10 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C9 C11 H101 H102
|
||||
MOL_1:C11 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C10 O1/2.0 N1/1.5
|
||||
MOL_1:O1 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C11/2.0
|
||||
MOL_1:HC1 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
|
||||
MOL_1:HC2 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C
|
||||
MOL_1:H11 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
|
||||
MOL_1:H12 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C1
|
||||
MOL_1:H21 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
|
||||
MOL_1:H22 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C2
|
||||
MOL_1:H31 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
|
||||
MOL_1:H32 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C3
|
||||
MOL_1:H41 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
|
||||
MOL_1:H42 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C4
|
||||
MOL_1:H51 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
|
||||
MOL_1:H52 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C5
|
||||
MOL_1:HN H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N
|
||||
MOL_1:H71 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
|
||||
MOL_1:H72 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C7
|
||||
MOL_1:H81 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
|
||||
MOL_1:H82 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C8
|
||||
MOL_1:H91 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
|
||||
MOL_1:H92 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C9
|
||||
MOL_1:H101 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
|
||||
MOL_1:H102 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C10
|
||||
MOL_1:N1 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C11/1.5 C12 H1
|
||||
MOL_1:C12 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N1 C13 H121 H122
|
||||
MOL_1:C13 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C12 C14 H131 H132
|
||||
MOL_1:C14 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C13 C15 H141 H142
|
||||
MOL_1:C15 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C14 C16 H151 H152
|
||||
MOL_1:C16 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C15 C17 H161 H162
|
||||
MOL_1:C17 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C16 N2 H171 H172
|
||||
MOL_1:N2 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C17 C18 H2
|
||||
MOL_1:C18 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N2 O2/2.0 C19
|
||||
MOL_1:O2 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C18/2.0
|
||||
MOL_1:C19 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C18 C20 H191 H192
|
||||
MOL_1:C20 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C19 C21 H201 H202
|
||||
MOL_1:C21 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C20 C22 H211 H212
|
||||
MOL_1:C22 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C21 C23 H221 H222
|
||||
MOL_1:H221 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
|
||||
MOL_1:H222 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C22
|
||||
MOL_1:C23 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 C22 O3/2.0 N3/1.5
|
||||
MOL_1:O3 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C23/2.0
|
||||
MOL_1:H1 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N1
|
||||
MOL_1:H121 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
|
||||
MOL_1:H122 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C12
|
||||
MOL_1:H131 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
|
||||
MOL_1:H132 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C13
|
||||
MOL_1:H141 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
|
||||
MOL_1:H142 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C14
|
||||
MOL_1:H151 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
|
||||
MOL_1:H152 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C15
|
||||
MOL_1:H161 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
|
||||
MOL_1:H162 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C16
|
||||
MOL_1:H171 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
|
||||
MOL_1:H172 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C17
|
||||
MOL_1:H2 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N2
|
||||
MOL_1:H191 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
|
||||
MOL_1:H192 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C19
|
||||
MOL_1:H201 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
|
||||
MOL_1:H202 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C20
|
||||
MOL_1:H211 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
|
||||
MOL_1:H212 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C21
|
||||
MOL_1:N3 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C23/1.5 C24 H3
|
||||
MOL_1:C24 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 N3 C25 H241 H242
|
||||
MOL_1:C25 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C24 C26 H251 H252
|
||||
MOL_1:C26 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C25 C27 H261 H262
|
||||
MOL_1:C27 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C26 C28 H271 H272
|
||||
MOL_1:C28 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C27 C29 H281 H282
|
||||
MOL_1:C29 C c2 MOL 0 0 0.0200 0 0 8 1.0000 0.0000 C28 N4 H291 H292
|
||||
MOL_1:N4 N n MOL 0 0 -0.5000 0 1 8 1.0000 0.0000 C29 C30 H4
|
||||
MOL_1:C30 C c' MOL 0 0 0.3800 0 1 8 1.0000 0.0000 N4 O4/2.0 C31
|
||||
MOL_1:O4 O o' MOL 0 0 -0.3800 0 0 8 1.0000 0.0000 C30/2.0
|
||||
MOL_1:C31 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C30 C32 H311 H312
|
||||
MOL_1:C32 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C31 C33 H321 H322
|
||||
MOL_1:C33 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C32 C34 H331 H332
|
||||
MOL_1:C34 C c2 MOL 0 0 -0.2000 0 0 8 1.0000 0.0000 C33 C35 H341 H342
|
||||
MOL_1:C35 C c' MOL 0 0 0.4500 0 1 8 1.0000 0.0000 C34 O5 O6/2.0
|
||||
MOL_1:O5 O o- MOL 0 1- -0.5000 0 0 8 1.0000 0.0000 C35
|
||||
MOL_1:H3 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N3
|
||||
MOL_1:H241 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
|
||||
MOL_1:H242 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C24
|
||||
MOL_1:H251 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
|
||||
MOL_1:H252 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C25
|
||||
MOL_1:H261 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
|
||||
MOL_1:H262 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C26
|
||||
MOL_1:H271 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
|
||||
MOL_1:H272 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C27
|
||||
MOL_1:H281 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
|
||||
MOL_1:H282 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C28
|
||||
MOL_1:H291 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
|
||||
MOL_1:H292 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C29
|
||||
MOL_1:H4 H hn MOL 0 0 0.2800 0 0 8 1.0000 0.0000 N4
|
||||
MOL_1:H311 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
|
||||
MOL_1:H312 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C31
|
||||
MOL_1:H321 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
|
||||
MOL_1:H322 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C32
|
||||
MOL_1:H331 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
|
||||
MOL_1:H332 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C33
|
||||
MOL_1:H341 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
|
||||
MOL_1:H342 H h MOL 0 0 0.1000 0 0 8 1.0000 0.0000 C34
|
||||
MOL_1:O6 O o- MOL 0 0 -0.5000 0 0 8 1.0000 0.0000 C35/2.0
|
||||
MOL_1:N5 N n4 MOL 0 1+ -0.5000 0 0 8 1.0000 0.0000 C HN51 HN52 H53
|
||||
MOL_1:HN51 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
|
||||
MOL_1:HN52 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
|
||||
MOL_1:H53 H hn MOL 0 0 0.3600 0 0 8 1.0000 0.0000 N5
|
||||
|
||||
|
||||
#end
|
||||
|
||||
|
|
@ -0,0 +1,29 @@
|
|||
!BIOSYM archive 3
|
||||
PBC=OFF
|
||||
input file for discover
|
||||
!DATE Tue Jul 15 15:14:54 1997
|
||||
N 0.109592088 -0.199880913 0.000000478 PHEN 1 n+ N -0.0450
|
||||
HN1 -0.124733858 -1.202872038 -0.000001981 PHEN 1 h+ H 0.2800
|
||||
HN2 -0.285811990 0.244572327 0.840843439 PHEN 1 h+ H 0.2800
|
||||
HN3 -0.285812497 0.244576558 -0.840839982 PHEN 1 h+ H 0.2800
|
||||
CA 1.560634732 -0.038402185 0.000000465 PHEN 1 c C -0.0780
|
||||
HA 1.972637177 -0.500293911 0.916701555 PHEN 1 h H 0.0530
|
||||
C 1.942531705 1.422506809 0.000000450 PHEN 1 c- C 0.2974
|
||||
OXT 3.187694550 1.672445178 0.000000438 PHEN 1 o- O -0.5337
|
||||
O 1.070737839 2.346019268 0.000000449 PHEN 1 o- O -0.5337
|
||||
CB 2.174581766 -0.718786478 -1.261021852 PHEN 1 c C -0.1060
|
||||
HB1 1.839982390 -0.182426706 -2.172762394 PHEN 1 h H 0.0530
|
||||
HB2 3.272250891 -0.569177628 -1.261509657 PHEN 1 h H 0.0530
|
||||
CG 1.889680982 -2.218492746 -1.435816169 PHEN 1 cp C 0.0000
|
||||
CD1 0.737977445 -2.629161119 -2.116767168 PHEN 1 cp C -0.1305
|
||||
HD1 0.061427273 -1.894254208 -2.533302307 PHEN 1 h H 0.1305
|
||||
CE1 0.424228579 -3.980331659 -2.214080095 PHEN 1 cp C -0.1305
|
||||
HE1 -0.483345032 -4.285143852 -2.715474367 PHEN 1 h H 0.1305
|
||||
CZ 1.268485427 -4.931880474 -1.646431088 PHEN 1 cp C -0.1305
|
||||
HZ 1.020345688 -5.980008125 -1.718327641 PHEN 1 h H 0.1305
|
||||
CE2 2.423752546 -4.531005859 -0.977356374 PHEN 1 cp C -0.1305
|
||||
HE2 3.074717045 -5.268786907 -0.531340718 PHEN 1 h H 0.1305
|
||||
CD2 2.733307123 -3.177516222 -0.869901538 PHEN 1 cp C -0.1305
|
||||
HD2 3.619415522 -2.873045444 -0.331384182 PHEN 1 h H 0.1305
|
||||
end
|
||||
end
|
||||
|
|
@ -0,0 +1,57 @@
|
|||
!BIOSYM molecular_data 4
|
||||
|
||||
!DATE: Tue Jul 15 15:14:54 1997 INSIGHT generated molecular data file
|
||||
|
||||
#topology
|
||||
|
||||
@column 1 element
|
||||
@column 2 atom_type cvff
|
||||
@column 3 charge_group cvff
|
||||
@column 4 isotope
|
||||
@column 5 formal_charge
|
||||
@column 6 charge cvff
|
||||
@column 7 switching_atom cvff
|
||||
@column 8 oop_flag cvff
|
||||
@column 9 chirality_flag
|
||||
@column 10 occupancy
|
||||
@column 11 xray_temp_factor
|
||||
@column 12 connections
|
||||
|
||||
@molecule PHE_CVFF
|
||||
|
||||
PHEN_1:N N n+ pepN 0 0 -0.04500 1 0 8 1.0000 0.0000 CA HN1 HN2 HN3
|
||||
PHEN_1:HN1 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||||
PHEN_1:HN2 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||||
PHEN_1:HN3 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||||
PHEN_1:CA C c pepN 0 0 -0.07800 0 0 8 1.0000 0.0000 N HA C CB
|
||||
PHEN_1:HA H h pepN 0 0 0.05300 0 0 8 1.0000 0.0000 CA
|
||||
PHEN_1:C C c- pepC 0 0 0.29740 1 1 8 1.0000 0.0000 CA O/1.5 OXT/1.5
|
||||
PHEN_1:OXT O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
|
||||
PHEN_1:O O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
|
||||
PHEN_1:CB C c meB 0 0 -0.10600 1 0 8 1.0000 0.0000 CA HB1 HB2 CG
|
||||
PHEN_1:HB1 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
|
||||
PHEN_1:HB2 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
|
||||
PHEN_1:CG C cp arG 0 0 0.00000 1 1 8 1.0000 0.0000 CB CD1/1.5 CD2/1.5
|
||||
PHEN_1:CD1 C cp arD1 0 0 -0.13053 1 1 8 1.0000 0.0000 CG/1.5 HD1 CE1/1.5
|
||||
PHEN_1:HD1 H h arD1 0 0 0.13053 0 0 8 1.0000 0.0000 CD1
|
||||
PHEN_1:CE1 C cp arE1 0 0 -0.13053 1 1 8 1.0000 0.0000 CD1/1.5 HE1 CZ/1.5
|
||||
PHEN_1:HE1 H h arE1 0 0 0.13053 0 0 8 1.0000 0.0000 CE1
|
||||
PHEN_1:CZ C cp arZ 0 0 -0.13053 1 1 8 1.0000 0.0000 CE1/1.5 HZ CE2/1.5
|
||||
PHEN_1:HZ H h arZ 0 0 0.13053 0 0 8 1.0000 0.0000 CZ
|
||||
PHEN_1:CE2 C cp arE2 0 0 -0.13053 1 1 8 1.0000 0.0000 CZ/1.5 HE2 CD2/1.5
|
||||
PHEN_1:HE2 H h arE2 0 0 0.13053 0 0 8 1.0000 0.0000 CE2
|
||||
PHEN_1:CD2 C cp arD2 0 0 -0.13053 1 1 8 1.0000 0.0000 CE2/1.5 HD2 CG/1.5
|
||||
PHEN_1:HD2 H h arD2 0 0 0.13053 0 0 8 1.0000 0.0000 CD2
|
||||
|
||||
|
||||
#atomset
|
||||
|
||||
|
||||
@quartet torsion *:PHEN_1:chi1
|
||||
N CA CB CG
|
||||
|
||||
@quartet torsion *:PHEN_1:chi2
|
||||
CA CB CG CD1
|
||||
|
||||
#end
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue