diff --git a/tools/ch2lmp/README b/tools/ch2lmp/README
index 25c0a7a9a002371f309aa2b95b9f70ea81c25486..1544a89ef46f5ddaaf28c8689583efcf74cebab1 100644
--- a/tools/ch2lmp/README
+++ b/tools/ch2lmp/README
@@ -8,7 +8,7 @@ lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files.
In this directory, you should find:
1) A perl script called "charmm2lammps.pl"
2) A perl script called "lammps2pdb.pl"
-3) An "example" folder containing an example of how to use these tools.
+3) Two folders containing examples of how to use these tools.
4) An "other" folder containing other potentially useful tools.
In addition, you will need to provide the following input for
@@ -24,11 +24,11 @@ To use the charmm2lammps.pl script, type: "perl charmm2lammps.pl
<forcefield> <project> [-option=value ...]" where <forcefield> is the
name of the CHARMM FF you are using, (i.e. all22_prot), and <project>
is the common name of your *.crd and *.psf files. Possible options
-are listed next. If the option requires a parameter, the syntax
-should be -option=value (e.g. -border=5).
+are listed below. If the option requires a parameter, the syntax
+must be like this: -option=value (e.g. -border=5).
-help display available options
--charmm add charmm types to LAMMPS data file
+-nohints do not add charmm types and style hints to LAMMPS data file
-water add TIP3P water [default: 1 g/cc]
-ions add (counter)ions using Na+ and Cl- [default: 0 mol/l]
-center recenter atoms
@@ -42,9 +42,8 @@ should be -option=value (e.g. -border=5).
-ax rotation around x-axis
-ay rotation around y-axis
-az rotation around z-axis
--cd correction for dihedral for carbohydrate systems
-cmap add CMAP section to data file and fix cmap command lines in
- input script" (NOTE: requires use of *.pdb file)
+ input script" (NOTE: requires use of *.pdb file)
In the "example" folder, you will find example files that were created
by following the steps below. These steps describe how to take a
@@ -52,15 +51,16 @@ biomolecule and convert it into LAMMPS input, and then create a *.pdb
trajectory from the LAMMPS output.
1) Get the pdb file you want to model. http://www.rcsb.org/pdb/ For
-this example, we will use 1ac7.pdb
+this examples, we will use either 1ac7.pdb or 1gb1.pdb
2) If there are multiple models in the pdb file, choose the one you
want and delete the others. Save the pared-down file as 1ac7_pared.pdb
3) Download the charmm FF files and choose the one you want from the
-tarball. We will use all27_na for this example.
-http://www.pharmacy.umaryland.edu/faculty/amackere/force_fields.htm
-toppar_c31b1.tar.gz
+tarball. We will use all27_na for 1AC7 and all36_prot for 1GB1. The
+required files for the example are included in their folders. You can
+download complete CHARMM force field packages from:
+http://mackerell.umaryland.edu/charmm_ff.shtml
4) Create a *.pgn file for use with psfgen (you will need to have VMD
installed, http://www.ks.uiuc.edu/Research/vmd/ ). This is the hardest
@@ -85,44 +85,50 @@ writepdb 1ac7.pdb
writepsf charmm 1ac7.psf
exit
-5) Type "vmd -e 1ac7.pgn" to build the 1ac7.psf file, and the new
+For 1GB1 the corresponding 1gb1.psf file has been created with CHARMM-GUI,
+http://www.charmm-gui.org
+
+5) Type "vmd -dispdev none -e 1ac7.pgn" to build the 1ac7.psf file, and the new
1ac7.pdb file.
6) Run charmm2lammps.pl by typing:
-"perl charmm2lammps.pl all27_na 1ac7 -charmm -border=1 -pdb_ctrl -water -ions"
+"perl charmm2lammps.pl all27_na 1ac7 -border=2.0 -pdb_ctrl -water -ions"
+or
+"perl charmm2lammps.pl all36_prot 1gb1 -border=2.0 -cmap=36 -water -ions"
-7) Run lammps by typing: "lmp < 1ac7.in"
+7) Run lammps by typing: "lmp_mpi -in 1ac7.in" or "lmp_mpi -in 1gb1.in"
8) Run lammps2pdb.pl by typing: "perl lammps2pdb.pl 1ac7"
** Additional notes:
The charmm2lammps.pl script takes the pdb and psf files for the 1ac7
-molecule and converts them into LAMMPS format. The -water option
+or 1gb1 molecules and converts them into LAMMPS format. The -water option
embeds the molecule in water on a crystal lattice. The -border option
includes a layer of water surrounding the minimum dimensions of the
molecule. The -pdb_ctrl option produces the 1ac7_ctrl.pdb file that
-can be visualized in a standard visualization package such as VMD. The
--charmm option put comments into the LAMMPS data file (everything
+can be visualized in a standard visualization package such as VMD. By
+default, comments are added into the LAMMPS data file (everything
after the # sign is a comment) for user convenience in tracking atom
-types etc. according to CHARMM nomenclature.
+types etc. according to CHARMM nomenclature. If this is not desired,
+the -nohints option can be used to turn off this function.
-The example molecule provided above (i.e., 1ac7) is a DNA fragment.
-If instead, a peptide longer than 2 amino acid residues or a protein
-is to be modeled, the '-cmap' option should be used. This will add a
-section at the end of the data file with the heading of 'CMAP' that
+The provided 1ac7 example molecule is a DNA fragment. For peptides
+longer than 2 amino acid residues or a protein is to be modeled,
+e.g. the 1gb1 binding domain of a protein, the '-cmap' option should
+be used. This will add CMAP section at the end of the data file that
will contain cmap crossterm corrections for the phi-psi dihedrals for
the amino acid residues. You will then need to also copy the
appropriate file for the cmap crossterms into your directory and be
sure that you are using the appropriate cmap crossterms that go with
the respective version of the charmm force field that is being used
-(e.g, cmap22.data or cmap36.data). This is necessary to account for
-the fact that the CHARMM group has provided updated cmap correction
+(e.g, charmm22.cmap or charmm36.cmap). This is necessary to account
+for the fact that the CHARMM group has provided updated cmap correction
terms for use with the c36 and more recent version of the charmm
-protein force field. Copies of cmap22.data and cmap36.data are
-provided in the tools/ch2lmp directory.
+protein force field. Copies of charmm22.cmap and charmm36.cmap are
+provided in the potentials directory.
-The default timestep in the LAMMPS *.in file is set to 0.5 fs, which
+The default timestep in the LAMMPS *.in file is set to 1.0 fs, which
can typically be increased to 2 fs after equilibration if the bonds
involving H are constrained via shake. Also, after equilibration, the
delay on neigh_modify can probably increased to 5 or so to improve
@@ -131,7 +137,7 @@ speed.
The -ions option allows the user to neutralize the simulation cell
with Na+ or Cl- counterions if the molecule has a net charge
Additional salt can be added by increasing the default concentration
-(e.g. -ions=0.5).
+(i.e., -ions=0.5).
** In the "other" file folder, you will find:
@@ -146,3 +152,4 @@ Additional salt can be added by increasing the default concentration
3) A 3rd party perl script called "crd2pdb.pl"
4) A 3rd party fortran code called "pdb_to_crd.f"
+
diff --git a/tools/ch2lmp/charmm2lammps.pl b/tools/ch2lmp/charmm2lammps.pl
index dbc6ba003cd042e485122aa1455b2e863e9c01aa..17b4b817aff5d8f058727e39a33eff779817a8f7 100755
--- a/tools/ch2lmp/charmm2lammps.pl
+++ b/tools/ch2lmp/charmm2lammps.pl
@@ -1,33 +1,33 @@
#!/usr/bin/perl
#
-# program: charmm2lammps.pl
-# author: Pieter J. in 't Veld,
-# pjintve@sandia.gov, veld@verizon.net
-# date: February 12-23, April 5, 2005.
-# purpose: Translation of charmm input to lammps input
+# program: charmm2lammps.pl
+# author: Pieter J. in 't Veld,
+# pjintve@sandia.gov, veld@verizon.net
+# date: February 12-23, April 5, 2005.
+# purpose: Translation of charmm input to lammps input
#
-# Notes: Copyright by author for Sandia National Laboratories
-# 20050212 Needed (in the same directory):
-# - $project.crd ; Assumed to be correct and running
-# - $project.psf ; CHARMM configs
-# - top_$forcefield.rtf ;
-# - par_$forcefield.prm ;
-# Ouput:
-# - $project.data ; LAMMPS data file
-# - $project.in ; LAMMPS input file
-# - $project_ctrl.pdb ; PDB control file
-# - $project_ctrl.psf ; PSF control file
-# 20050218 Optimized for memory usage
-# 20050221 Rotation added
-# 20050222 Water added
-# 20050223 Ions added
-# 20050405 Water bug fixed; addition of .pdb input
-# 20050407 project_ctrl.psf bug fixed; addition of -border
-# 20050519 Added interpretation of charmm xplor psfs
-# 20050603 Fixed centering issues
-# 20050630 Fixed symbol issues arising from salt addition
-# 20060818 Changed reading of pdb format to read exact columns
-# 20070109 Changed AddMass() to use $max_id correctly
+# Notes: Copyright by author for Sandia National Laboratories
+# 20050212 Needed (in the same directory):
+# - $project.crd ; Assumed to be correct and running
+# - $project.psf ; CHARMM configs
+# - top_$forcefield.rtf ;
+# - par_$forcefield.prm ;
+# Ouput:
+# - $project.data ; LAMMPS data file
+# - $project.in ; LAMMPS input file
+# - $project_ctrl.pdb ; PDB control file
+# - $project_ctrl.psf ; PSF control file
+# 20050218 Optimized for memory usage
+# 20050221 Rotation added
+# 20050222 Water added
+# 20050223 Ions added
+# 20050405 Water bug fixed; addition of .pdb input
+# 20050407 project_ctrl.psf bug fixed; addition of -border
+# 20050519 Added interpretation of charmm xplor psfs
+# 20050603 Fixed centering issues
+# 20050630 Fixed symbol issues arising from salt addition
+# 20060818 Changed reading of pdb format to read exact columns
+# 20070109 Changed AddMass() to use $max_id correctly
# 20160114 Added compatibility for parameter files that use IMPROPERS instead of IMPROPER
# Print warning when not all parameters are detected. Set correct number of atom types.
# 20160613 Fix off-by-one issue in atom type validation check
@@ -35,70 +35,71 @@
# and enable type hints in data file by default.
# Add hints also to section headers
# Add a brief minimization to example input template.
-# 20161001 Added 'CMAP crossterms' section at the end of the data file
-# 20161001 Added instructions in CMAP section to fix problem if 'ter'
-# is not designated in the .pdb file to identify last amino acid
+# 20161001 Added 'CMAP crossterms' section at the end of the data file
+# 20161001 Added instructions in CMAP section to fix problem if 'ter'
+# is not designated in the .pdb file to identify last amino acid
+# 20161005 Added tweak to embed command line in generated LAMMPS input
#
-# General Many thanks to Paul S. Crozier for checking script validity
-# against his projects.
-# Also thanks to Xiaohu Hu (hux2@ornl.gov) and Robert A. Latour
-# (latourr@clemson.edu), David Hyde-Volpe, and Tigran Abramyan,
-# Clemson University and Chris Lorenz (chris.lorenz@kcl.ac.uk),
-# King's College London for their efforts to add CMAP sections,
-# which is implemented using the option flag "-cmap".
+# General Many thanks to Paul S. Crozier for checking script validity
+# against his projects.
+# Also thanks to Xiaohu Hu (hux2@ornl.gov) and Robert A. Latour
+# (latourr@clemson.edu), David Hyde-Volpe, and Tigran Abramyan,
+# Clemson University and Chris Lorenz (chris.lorenz@kcl.ac.uk),
+# King's College London for their efforts to add CMAP sections,
+# which is implemented using the option flag "-cmap".
# Initialization
sub Test
{
- my $name = shift(@_);
+ my $name = shift(@_);
printf("Error: file %s not found\n", $name) if (!scalar(stat($name)));
return !scalar(stat($name));
}
- sub Initialize # initialization
+ sub Initialize # initialization
{
- my $k = 0;
- my @dir = ("x", "y", "z");
- my @options = ("-help", "-nohints", "-water", "-ions", "-center",
- "-quiet", "-pdb_ctrl", "-l", "-lx", "-ly", "-lz",
- "-border", "-ax", "-ay", "-az", "-cmap");
- my @remarks = ("display this message",
+ my $k = 0;
+ my @dir = ("x", "y", "z");
+ my @options = ("-help", "-nohints", "-water", "-ions", "-center",
+ "-quiet", "-pdb_ctrl", "-l", "-lx", "-ly", "-lz",
+ "-border", "-ax", "-ay", "-az", "-cmap");
+ my @remarks = ("display this message",
"do not print type and style hints in data file",
- "add TIP3P water [default: 1 g/cc]",
- "add (counter)ions using Na+ and Cl- [default: 0 mol/l]",
- "recenter atoms",
- "do not print info",
- "output project_ctrl.pdb [default: on]",
- "set x-, y-, and z-dimensions simultaneously",
- "x-dimension of simulation box",
- "y-dimension of simulation box",
- "z-dimension of simulation box",
- "add border to all sides of simulation box [default: 0 A]",
- "rotation around x-axis",
- "rotation around y-axis",
- "rotation around z-axis",
- "generate a CMAP section in data file"
- );
+ "add TIP3P water [default: 1 g/cc]",
+ "add (counter)ions using Na+ and Cl- [default: 0 mol/l]",
+ "recenter atoms",
+ "do not print info",
+ "output project_ctrl.pdb [default: on]",
+ "set x-, y-, and z-dimensions simultaneously",
+ "x-dimension of simulation box",
+ "y-dimension of simulation box",
+ "z-dimension of simulation box",
+ "add border to all sides of simulation box [default: 0 A]",
+ "rotation around x-axis",
+ "rotation around y-axis",
+ "rotation around z-axis",
+ "generate a CMAP section in data file"
+ );
my $notes;
- $program = "charmm2lammps";
- $version = "1.9.0";
- $year = "2016";
- $add = 1;
- $water_dens = 0;
- $ions = 0;
- $info = 1;
- $center = 0;
- $net_charge = 0;
- $ion_molar = 0;
- $pdb_ctrl = 1;
- $border = 0;
- $L = (0, 0, 0);
- $cmap = 0;
- @R = M_Unit();
+ $program = "charmm2lammps";
+ $version = "1.9.1";
+ $year = "2016";
+ $add = 1;
+ $water_dens = 0;
+ $ions = 0;
+ $info = 1;
+ $center = 0;
+ $net_charge = 0;
+ $ion_molar = 0;
+ $pdb_ctrl = 1;
+ $border = 0;
+ $L = (0, 0, 0);
+ $cmap = 0;
+ @R = M_Unit();
$notes = " * The average of extremes is used as the origin\n";
$notes .= " * Residues are numbered sequentially\n";
@@ -120,45 +121,48 @@
$notes .= " - project.in suggested LAMMPS input script\n";
$notes .= " - project_ctrl.pdb control file when requested\n";
+ # record full command line for later use
+ $cmdline = "$program.pl " . join(" ",@ARGV);
+
foreach (@ARGV)
{
if (substr($_, 0, 1) eq "-")
{
- my $k = 0;
- my @tmp = split("=");
- my $switch = ($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0);
- $tmp[0] = lc($tmp[0]);
- foreach (@options)
- {
- last if ($tmp[0] eq substr($_, 0 , length($tmp[0])));
- ++$k;
- }
- $help = 1 if (!$k--); # -help
- $add = 0 if (!$k--); # -nohints
- $water_dens = ($tmp[1] ne "" ? $tmp[1] : 1) if (!$k--); # -water
- $ion_molar = abs($tmp[1]) if (!$k); # -ions
- $ions = 1 if (!$k--); # ...
- $center = 1 if (!$k--); # -center
- $info = 0 if (!$k--); # -quiet
- $pdb_ctrl = $switch if (!$k--); # -pdb_ctrl
- my $flag = $k--; # -l
- $L[0] = abs($tmp[1]) if (!($flag && $k--)); # -lx
- $L[1] = abs($tmp[1]) if (!($flag && $k--)); # -ly
- $L[2] = abs($tmp[1]) if (!($flag && $k--)); # -lz
- $border = abs($tmp[1]) if (!$k--); # -border
- @R = M_Dot(M_Rotate(0, $tmp[1]), @R) if (!$k--);# -ax
- @R = M_Dot(M_Rotate(1, $tmp[1]), @R) if (!$k--);# -ay
- @R = M_Dot(M_Rotate(2, $tmp[1]), @R) if (!$k--);# -az
- $cmap = ($tmp[1] ne "" ? $tmp[1] : 22) if (!$k--); # -cmap
+ my $k = 0;
+ my @tmp = split("=");
+ my $switch = ($arg[1] eq "")||($arg[1] eq "on")||($arg[1]!=0);
+ $tmp[0] = lc($tmp[0]);
+ foreach (@options)
+ {
+ last if ($tmp[0] eq substr($_, 0 , length($tmp[0])));
+ ++$k;
+ }
+ $help = 1 if (!$k--); # -help
+ $add = 0 if (!$k--); # -nohints
+ $water_dens = ($tmp[1] ne "" ? $tmp[1] : 1) if (!$k--); # -water
+ $ion_molar = abs($tmp[1]) if (!$k); # -ions
+ $ions = 1 if (!$k--); # ...
+ $center = 1 if (!$k--); # -center
+ $info = 0 if (!$k--); # -quiet
+ $pdb_ctrl = $switch if (!$k--); # -pdb_ctrl
+ my $flag = $k--; # -l
+ $L[0] = abs($tmp[1]) if (!($flag && $k--)); # -lx
+ $L[1] = abs($tmp[1]) if (!($flag && $k--)); # -ly
+ $L[2] = abs($tmp[1]) if (!($flag && $k--)); # -lz
+ $border = abs($tmp[1]) if (!$k--); # -border
+ @R = M_Dot(M_Rotate(0, $tmp[1]), @R) if (!$k--);# -ax
+ @R = M_Dot(M_Rotate(1, $tmp[1]), @R) if (!$k--);# -ay
+ @R = M_Dot(M_Rotate(2, $tmp[1]), @R) if (!$k--);# -az
+ $cmap = ($tmp[1] ne "" ? $tmp[1] : 22) if (!$k--); # -cmap
print("Warning: ignoring unknown command line flag: $tmp[0]\n") unless $k;
}
else
{
- $forcefield = $_ if (!$k);
- $project = $_ if ($k++ == 1);
+ $forcefield = $_ if (!$k);
+ $project = $_ if ($k++ == 1);
}
}
- $water_dens = 1 if ($ions && !$water_dens);
+ $water_dens = 1 if ($ions && !$water_dens);
if (($k<2)||$help)
{
printf("\n%s v%s (c)2005-%s by Pieter J. in \'t Veld and others\n\n",
@@ -167,25 +171,25 @@
printf("Options:\n");
for (my $i=0; $i<scalar(@options); ++$i)
{
- printf(" %-10.10s %s\n", $options[$i], $remarks[$i]);
+ printf(" %-10.10s %s\n", $options[$i], $remarks[$i]);
}
printf("\nNotes:\n%s\n", $notes);
exit(-1);
}
else { printf("\n%s v%s (c)2005-%s\n\n", $program, $version, $year) if ($info); }
- my $flag = Test($Parameters = "par_$forcefield.prm");
- $flag |= Test($Topology = "top_$forcefield.rtf");
- $flag |= Test($Pdb = "$project.pdb")
- if (!scalar(stat($Crd = "$project.crd")));
- $flag |= Test($Psf = "$project.psf") if ($look eq "");
- $pdb = ($Pdb ne "") ? 1 : 0;
+ my $flag = Test($Parameters = "par_$forcefield.prm");
+ $flag |= Test($Topology = "top_$forcefield.rtf");
+ $flag |= Test($Pdb = "$project.pdb")
+ if (!scalar(stat($Crd = "$project.crd")));
+ $flag |= Test($Psf = "$project.psf") if ($look eq "");
+ $pdb = ($Pdb ne "") ? 1 : 0;
printf("Conversion aborted\n\n") if ($flag);
exit(-1) if ($flag);
printf("Info: using $Pdb instead of $Crd\n") if (!scalar(stat($Crd)));
for (my $i=0; $i<3; ++$i)
{
printf("Info: l%s not set: will use extremes\n",
- ("x", "y", "z")[$i]) if ($info&&!$L[$i]);
+ ("x", "y", "z")[$i]) if ($info&&!$L[$i]);
}
open(PARAMETERS, "<par_$forcefield.prm");
}
@@ -195,7 +199,7 @@
sub V_String
{
- my @v = @_;
+ my @v = @_;
return "{".$v[0].", ".$v[1].", ".$v[2]."}";
}
@@ -203,8 +207,8 @@
sub V_Add
{
- my @v1 = splice(@_, 0, 3);
- my @v2 = splice(@_, 0, 3);
+ my @v1 = splice(@_, 0, 3);
+ my @v2 = splice(@_, 0, 3);
return ($v1[0]+$v2[0], $v1[1]+$v2[1], $v1[2]+$v2[2]);
}
@@ -212,8 +216,8 @@
sub V_Subtr
{
- my @v1 = splice(@_, 0, 3);
- my @v2 = splice(@_, 0, 3);
+ my @v1 = splice(@_, 0, 3);
+ my @v2 = splice(@_, 0, 3);
return ($v1[0]-$v2[0], $v1[1]-$v2[1], $v1[2]-$v2[2]);
}
@@ -221,8 +225,8 @@
sub V_Dot
{
- my @v1 = splice(@_, 0, 3);
- my @v2 = splice(@_, 0, 3);
+ my @v1 = splice(@_, 0, 3);
+ my @v2 = splice(@_, 0, 3);
return $v1[0]*$v2[0]+$v1[1]*$v2[1]+$v1[2]*$v2[2];
}
@@ -230,8 +234,8 @@
sub V_Mult
{
- my @v = splice(@_, 0, 3);
- my $f = shift(@_);
+ my @v = splice(@_, 0, 3);
+ my $f = shift(@_);
return ($f*$v[0], $f*$v[1], $f*$v[2]);
}
@@ -243,8 +247,8 @@
for (my $i=0; $i<3; ++$i)
{
- $string .= ", " if ($i);
- $string .= V_String(splice(@_, 0, 3));
+ $string .= ", " if ($i);
+ $string .= V_String(splice(@_, 0, 3));
}
return "{".$string."}";
}
@@ -261,13 +265,13 @@
sub M_Dot
{
- my @v11 = splice(@_, 0, 3);
- my @v12 = splice(@_, 0, 3);
- my @v13 = splice(@_, 0, 3);
- my @m = M_Transpose(splice(@_, 0, 9));
- my @v21 = splice(@m, 0, 3);
- my @v22 = splice(@m, 0, 3);
- my @v23 = splice(@m, 0, 3);
+ my @v11 = splice(@_, 0, 3);
+ my @v12 = splice(@_, 0, 3);
+ my @v13 = splice(@_, 0, 3);
+ my @m = M_Transpose(splice(@_, 0, 9));
+ my @v21 = splice(@m, 0, 3);
+ my @v22 = splice(@m, 0, 3);
+ my @v23 = splice(@m, 0, 3);
return (
V_Dot(@v11, @v21), V_Dot(@v11, @v22), V_Dot(@v11, @v23),
@@ -281,14 +285,14 @@
sub PI { return 4*atan2(1,1); }
sub M_Rotate
- { # vmd convention
- my $n = shift(@_);
- my $alpha = shift(@_)*PI()/180;
- my $cos = cos($alpha);
- my $sin = sin($alpha);
-
- $cos = 0 if (abs($cos)<1e-16);
- $sin = 0 if (abs($sin)<1e-16);
+ { # vmd convention
+ my $n = shift(@_);
+ my $alpha = shift(@_)*PI()/180;
+ my $cos = cos($alpha);
+ my $sin = sin($alpha);
+
+ $cos = 0 if (abs($cos)<1e-16);
+ $sin = 0 if (abs($sin)<1e-16);
return (1,0,0, 0,$cos,-$sin, 0,$sin,$cos) if ($n==0); # around x-axis
return ($cos,0,$sin, 0,1,0, -$sin,0,$cos) if ($n==1); # around y-axis
return ($cos,-$sin,0, $sin,$cos,0, 0,0,1) if ($n==2); # around z-axis
@@ -298,10 +302,10 @@
sub MV_Dot
{
- my @v11 = splice(@_, 0, 3);
- my @v12 = splice(@_, 0, 3);
- my @v13 = splice(@_, 0, 3);
- my @v2 = splice(@_, 0, 3);
+ my @v11 = splice(@_, 0, 3);
+ my @v12 = splice(@_, 0, 3);
+ my @v13 = splice(@_, 0, 3);
+ my @v2 = splice(@_, 0, 3);
return (V_Dot(@v11, @v2), V_Dot(@v12, @v2), V_Dot(@v13, @v2));
}
@@ -311,55 +315,55 @@
sub PSFConnectivity
{
- my $n = PSFGoto(bonds);
+ my $n = PSFGoto(bonds);
return if (scalar(@nconnect));
printf("Info: creating connectivity\n") if ($info);
for (my $i=0; $i<$n; ++$i)
{
- my @bond = PSFGet(2);
+ my @bond = PSFGet(2);
$connect[$bond[0]][$nconnect[$bond[0]]++] = $bond[1];
$connect[$bond[1]][$nconnect[$bond[1]]++] = $bond[0];
}
}
- sub PSFDihedrals # hack to accomodate
- { # LAMMPS' way of calc
- $idihedral = 0; # LJ 1-4 interactions
+ sub PSFDihedrals # hack to accomodate
+ { # LAMMPS' way of calc
+ $idihedral = 0; # LJ 1-4 interactions
return $ndihedral if (($dihedral_flag = $ndihedral ? 1 : 0));
PSFConnectivity();
printf("Info: creating dihedrals\n") if ($info);
- my $n = scalar(@nconnect);
- my @bonded = ();
+ my $n = scalar(@nconnect);
+ my @bonded = ();
for (my $i=1; $i<=$n; ++$i)
{
- $bonded[0] = $i;
+ $bonded[0] = $i;
for (my $i=0; $i<scalar($nconnect[$bonded[0]]); ++$i)
{
- $bonded[1] = $connect[$bonded[0]][$i];
- for (my $i=0; $i<scalar($nconnect[$bonded[1]]); ++$i)
- {
- next if (($bonded[2] = $connect[$bonded[1]][$i])==$bonded[0]);
- for (my $i=0; $i<scalar($nconnect[$bonded[2]]); ++$i)
- {
- next if (($bonded[3] = $connect[$bonded[2]][$i])==$bonded[1]);
- next if ($bonded[3]<$bonded[0]);
- $dihedral[$ndihedral++] = join(" ", @bonded);
- }
- }
+ $bonded[1] = $connect[$bonded[0]][$i];
+ for (my $i=0; $i<scalar($nconnect[$bonded[1]]); ++$i)
+ {
+ next if (($bonded[2] = $connect[$bonded[1]][$i])==$bonded[0]);
+ for (my $i=0; $i<scalar($nconnect[$bonded[2]]); ++$i)
+ {
+ next if (($bonded[3] = $connect[$bonded[2]][$i])==$bonded[1]);
+ next if ($bonded[3]<$bonded[0]);
+ $dihedral[$ndihedral++] = join(" ", @bonded);
+ }
+ }
}
}
- $dihedral_flag = 1;
+ $dihedral_flag = 1;
return $ndihedral;
}
-
+
- sub CreatePSFIndex # make an index of id
- { # locations
- my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:");
- my @ids = (atoms, bonds, angles, dihedrals, impropers);
- my $k = 0;
+ sub CreatePSFIndex # make an index of id
+ { # locations
+ my @psf_ids = ("!NATOM","!NBOND:","!NTHETA:","!NPHI:","!NIMPHI:");
+ my @ids = (atoms, bonds, angles, dihedrals, impropers);
+ my $k = 0;
my %hash;
printf("Info: creating PSF index\n") if ($info);
@@ -368,20 +372,20 @@
while (<PSF>)
{
chop();
- my @tmp = split(" ");
- my $n = $hash{$tmp[1]};
- $PSFIndex{$n} = tell(PSF)." ".$tmp[0] if ($n ne "");
+ my @tmp = split(" ");
+ my $n = $hash{$tmp[1]};
+ $PSFIndex{$n} = tell(PSF)." ".$tmp[0] if ($n ne "");
}
}
- sub PSFGoto # goto $ident in <PSF>
+ sub PSFGoto # goto $ident in <PSF>
{
CreatePSFIndex() if (!scalar(%PSFIndex));
- my $id = shift(@_);
- my @n = split(" ", $PSFIndex{$id});
+ my $id = shift(@_);
+ my @n = split(" ", $PSFIndex{$id});
- @PSFBuffer = ();
+ @PSFBuffer = ();
# return PSFDihedrals() if ($id eq "dihedrals");
if (!scalar(@n))
{
@@ -398,14 +402,14 @@
{
if ($dihedral_flag)
{
- $dihedral_flag = $idihedral+1<$ndihedral ? 1 : 0;
+ $dihedral_flag = $idihedral+1<$ndihedral ? 1 : 0;
return split(" ", $dihedral[$idihedral++]);
}
if (!scalar(@PSFBuffer))
{
- my $line = <PSF>;
+ my $line = <PSF>;
chop($line);
- @PSFBuffer = split(" ", $line);
+ @PSFBuffer = split(" ", $line);
}
return splice(@PSFBuffer, 0, shift(@_));
}
@@ -413,8 +417,8 @@
sub PSFWrite
{
- my $items = shift(@_);
- my $n = $items;
+ my $items = shift(@_);
+ my $n = $items;
if ($psf_ncols>7) { printf(PSF_CTRL "\n"); $psf_ncols = 0; }
foreach(@_)
@@ -423,9 +427,9 @@
++$psf_ncols;
if ((!--$n) && ($psf_ncols>7))
{
- printf(PSF_CTRL "\n");
- $psf_ncols = 0;
- $n = $items;
+ printf(PSF_CTRL "\n");
+ $psf_ncols = 0;
+ $n = $items;
}
}
}
@@ -461,36 +465,36 @@
sub Delete
{
- my $item = shift(@_);
- my $k = 0;
+ my $item = shift(@_);
+ my $k = 0;
my @list;
foreach (@_)
{
- my @tmp = split(" ");
+ my @tmp = split(" ");
delete($tmp[$item]);
- $list[$k++] = join(" ", @tmp);
+ $list[$k++] = join(" ", @tmp);
}
return @list;
}
- sub CreateID # create id from list
+ sub CreateID # create id from list
{
- my $n = scalar(@_);
- my @list = @_;
- my $id = "";
- my $flag = $list[0] gt $list[-1];
- my $j = $n;
+ my $n = scalar(@_);
+ my @list = @_;
+ my $id = "";
+ my $flag = $list[0] gt $list[-1];
+ my $j = $n;
my $tmp;
return "" if (scalar(@list)<$n);
- $flag = $list[1] gt $list[-2]
- if ((scalar(@list)>3)&&($list[0] eq $list[-1]));
+ $flag = $list[1] gt $list[-2]
+ if ((scalar(@list)>3)&&($list[0] eq $list[-1]));
for (my $i=0; $i<$n; ++$i)
{
- $id .= ($i ? " " : "").($tmp = $list[$flag ? --$j : $i]);
- $id .= substr(" ", 0, 4-length($tmp));
+ $id .= ($i ? " " : "").($tmp = $list[$flag ? --$j : $i]);
+ $id .= substr(" ", 0, 4-length($tmp));
}
return $id;
}
@@ -498,15 +502,15 @@
sub AtomTypes
{
- my $n = PSFGoto(atoms);
+ my $n = PSFGoto(atoms);
my %list;
return () if ($n<1);
- $atom_types[0] = -1;
+ $atom_types[0] = -1;
for (my $i=0; $i<$n; ++$i)
{
- my @tmp = split(" ", <PSF>);
- $tmp[5] = $symbols{$tmp[5]}
+ my @tmp = split(" ", <PSF>);
+ $tmp[5] = $symbols{$tmp[5]}
if ((substr($tmp[5],0,1) lt '0')||(substr($tmp[5],0,1) gt '9'));
push(@atom_types, $tmp[5]);
++$list{$tmp[5]};
@@ -541,44 +545,44 @@
sub NonBond
{
- my @cols = @_;
- my $f = (scalar(@cols)>3)&&(substr($cols[3],0,1) ne "!");
- my @tmp = (-$cols[1], $cols[2],
- $f ? -$cols[4]:-$cols[1], $f ? $cols[5]:$cols[2]);
- $tmp[1] *= 2.0**(5/6); # adjust sigma
- $tmp[3] *= 2.0**(5/6); # adjust sigma 1-4
+ my @cols = @_;
+ my $f = (scalar(@cols)>3)&&(substr($cols[3],0,1) ne "!");
+ my @tmp = (-$cols[1], $cols[2],
+ $f ? -$cols[4]:-$cols[1], $f ? $cols[5]:$cols[2]);
+ $tmp[1] *= 2.0**(5/6); # adjust sigma
+ $tmp[3] *= 2.0**(5/6); # adjust sigma 1-4
return join(" ", @tmp);
}
- sub AtomParameters # non-bonded parameters
+ sub AtomParameters # non-bonded parameters
{
my @types;
my @list;
- my $k = 0;
- my $read = 0;
- my %markers = Markers();
+ my $k = 0;
+ my $read = 0;
+ my %markers = Markers();
foreach(@_) { $types{$ids{$_}} = $k++; }
seek(PARAMETERS, 0, 0);
while (<PARAMETERS>)
{
chop();
- my @cols = split(" ");
+ my @cols = split(" ");
if ($read&&(scalar(@cols)>1)&&
- (substr($cols[0],0,1) ne "!")&&($cols[1] lt "A"))
+ (substr($cols[0],0,1) ne "!")&&($cols[1] lt "A"))
{
- my $k = $types{shift(@cols)};
- $list[$k] = NonBond(@cols) if ($k ne "");
+ my $k = $types{shift(@cols)};
+ $list[$k] = NonBond(@cols) if ($k ne "");
}
if ($markers{$cols[0]} ne "") {
- $read = ($markers{$cols[0]} eq "0") ? 1 : 0; }
+ $read = ($markers{$cols[0]} eq "0") ? 1 : 0; }
}
- $list[$types{HT}] = NonBond(0, -0.046, 0.2245)
+ $list[$types{HT}] = NonBond(0, -0.046, 0.2245)
if ($water_dens&&($list[$types{HT}] eq ""));
- $list[$types{OT}] = NonBond(0, -0.152100, 1.768200)
+ $list[$types{OT}] = NonBond(0, -0.152100, 1.768200)
if ($water_dens&&($list[$types{OT}] eq ""));
- $list[$types{CLA}] = NonBond(0, -0.150, 2.27)
+ $list[$types{CLA}] = NonBond(0, -0.150, 2.27)
if ($ions&&($list[$types{CLA}] eq ""));
$list[$types{SOD}] = NonBond(0, -0.0469, 1.36375)
if ($ions&&($list[$types{SOD}] eq ""));
@@ -586,103 +590,103 @@
}
- sub BondedTypes # create bonded types
+ sub BondedTypes # create bonded types
{
- my $mode = shift(@_); # operation mode
- my $items = (2, 3, 4, 4)[$mode]; # items per entry
- my $id = (bonds, angles, dihedrals, impropers)[$mode];
- my $n = PSFGoto($id);
+ my $mode = shift(@_); # operation mode
+ my $items = (2, 3, 4, 4)[$mode]; # items per entry
+ my $id = (bonds, angles, dihedrals, impropers)[$mode];
+ my $n = PSFGoto($id);
my %list;
for (my $i=0; $i<$n; ++$i)
{
- my @tmp = ();
+ my @tmp = ();
foreach (PSFGet($items)) { push(@tmp, $ids{$atom_types[$_]}); }
++$list{CreateID(@tmp)};
}
++$list{CreateID(HT, OT)} if ($water_dens&&($mode==0));
++$list{CreateID(HT, OT, HT)} if ($water_dens&&($mode==1));
- @types = sort(keys(%list));
+ @types = sort(keys(%list));
}
- sub Parameters # parms from columns
+ sub Parameters # parms from columns
{
- my $items = shift(@_);
- my @cols = @_;
- my $parms = "";
+ my $items = shift(@_);
+ my @cols = @_;
+ my $parms = "";
for (my $i=$items; ($i<scalar(@cols))&&(substr($cols[$i],0,1)ne"!"); ++$i)
{
- $parms = $parms.($i>$items ? " " : "").$cols[$i];
+ $parms = $parms.($i>$items ? " " : "").$cols[$i];
}
return $parms;
}
- sub BondedParameters # distil parms from
- { # <PARAMETERS>
- my $mode = shift(@_); # bonded mode
+ sub BondedParameters # distil parms from
+ { # <PARAMETERS>
+ my $mode = shift(@_); # bonded mode
return if (($mode>3)||($mode<0));
- my $items = (2, 3, 4, 4)[$mode]; # items per entry
- my $name = ("bond", "angle", "dihedral", "improper")[$mode];
- my $read = 0;
- my $k = 0;
- my %markers = Markers();
+ my $items = (2, 3, 4, 4)[$mode]; # items per entry
+ my $name = ("bond", "angle", "dihedral", "improper")[$mode];
+ my $read = 0;
+ my $k = 0;
+ my %markers = Markers();
my @set;
my @tmp;
my $f;
my %list;
my %link;
- @parms = ();
+ @parms = ();
foreach(@types) { $link{$_} = $k++; }
seek(PARAMETERS, 0, 0);
while (<PARAMETERS>)
{
chomp();
- my @cols = split(" ");
+ my @cols = split(" ");
if ($read&&(scalar(@cols)>$items)&&($cols[$items] lt "A"))
{
- if (($items==4)&&(($f = ($cols[1] eq "X")&&($cols[2] eq "X"))||
- (($cols[0] eq "X")&&($cols[3] eq "X")))) # wildcards
- {
- my $id = CreateID(($cols[1-$f], $cols[2+$f]));
- for ($k=0; $k<scalar(@types); ++$k)
- {
- if (!$set[$k])
- {
- my @tmp = split(" ", $types[$k]);
- if (CreateID($tmp[1-$f], $tmp[2+$f]) eq $id)
- {
- if ($mode==2)
- {
- if ($parms[$k] eq "") {
- $parms[$k] = Parameters($items,@cols)." 1"; }
- else {
- $parms[$k] .= ":".Parameters($items,@cols)." 0"; }
- }
- else {
- $parms[$k] .= Parameters($items,@cols); }
- }
- }
- }
- }
- else # regular
- {
- for (my $i=0; $i<$items; ++$i) { $tmp[$i] = $cols[$i]; };
- $k = $link{CreateID(@tmp)};
- if ($k ne "")
- {
- $parms[$k] = "" if (!$set[$k]);
- $parms[$k] .= ($set[$k]++ ? ":" : "").Parameters($items,@cols);
- $parms[$k] .= ($set[$k]-1 ? " 0" : " 1") if ($mode==2);
- }
- }
+ if (($items==4)&&(($f = ($cols[1] eq "X")&&($cols[2] eq "X"))||
+ (($cols[0] eq "X")&&($cols[3] eq "X")))) # wildcards
+ {
+ my $id = CreateID(($cols[1-$f], $cols[2+$f]));
+ for ($k=0; $k<scalar(@types); ++$k)
+ {
+ if (!$set[$k])
+ {
+ my @tmp = split(" ", $types[$k]);
+ if (CreateID($tmp[1-$f], $tmp[2+$f]) eq $id)
+ {
+ if ($mode==2)
+ {
+ if ($parms[$k] eq "") {
+ $parms[$k] = Parameters($items,@cols)." 1"; }
+ else {
+ $parms[$k] .= ":".Parameters($items,@cols)." 0"; }
+ }
+ else {
+ $parms[$k] .= Parameters($items,@cols); }
+ }
+ }
+ }
+ }
+ else # regular
+ {
+ for (my $i=0; $i<$items; ++$i) { $tmp[$i] = $cols[$i]; };
+ $k = $link{CreateID(@tmp)};
+ if ($k ne "")
+ {
+ $parms[$k] = "" if (!$set[$k]);
+ $parms[$k] .= ($set[$k]++ ? ":" : "").Parameters($items,@cols);
+ $parms[$k] .= ($set[$k]-1 ? " 0" : " 1") if ($mode==2);
+ }
+ }
}
if ($markers{$cols[0]}) {
- $read = ($markers{$cols[0]} eq $mode+1) ? 1 : 0; }
+ $read = ($markers{$cols[0]} eq $mode+1) ? 1 : 0; }
}
if ($water_dens)
{
@@ -692,31 +696,31 @@
for (my $i=0; $i<scalar(@types); ++$i)
{
printf("Warning: %s parameter %4d for [%s] was not found\n",
- $name, $i+1, $types[$i]) if ($parms[$i] eq "");
+ $name, $i+1, $types[$i]) if ($parms[$i] eq "");
}
}
- sub SetScreeningFactor # set screening factor
+ sub SetScreeningFactor # set screening factor
{
- my $id = shift(@_);
- my $value = shift(@_);
- my $new = "";
+ my $id = shift(@_);
+ my $value = shift(@_);
+ my $new = "";
foreach (split(":", $parms[$id]))
{
- my @tmp = split(" ");
- $tmp[-1] = $value if ($tmp[-1]);
- $new .= ":" if ($new ne "");
- $new .= join(" ", @tmp);
+ my @tmp = split(" ");
+ $tmp[-1] = $value if ($tmp[-1]);
+ $new .= ":" if ($new ne "");
+ $new .= join(" ", @tmp);
}
- $parms[$id] = $new;
+ $parms[$id] = $new;
}
sub CorrectDihedralParameters
{
- my $n = PSFGoto(dihedrals);
+ my $n = PSFGoto(dihedrals);
my %hash;
my $hash_id;
my $id1;
@@ -726,33 +730,33 @@
for (my $i=0; $i<$n; ++$i)
{
- my @bonded = PSFGet(4);
- my @tmp = ();
+ my @bonded = PSFGet(4);
+ my @tmp = ();
foreach (@bonded) { push(@tmp, $ids{$atom_types[$_]}); }
- $id1 = $link{CreateID(@tmp)}-1;
- $first = $bonded[0];
- $last = $bonded[3];
+ $id1 = $link{CreateID(@tmp)}-1;
+ $first = $bonded[0];
+ $last = $bonded[3];
if ($first>$last) { my $tmp = $first; $first = $last; $last = $tmp; }
if (($id2 = $hash{$hash_id = $first." ".$last}) eq "")
{
- $hash{$hash_id} = $id1; # add id to hash
+ $hash{$hash_id} = $id1; # add id to hash
}
else
{
- SetScreeningFactor($id1, 0.5); # 6-ring: shared 1-4
- SetScreeningFactor($id2, 0.5);
+ SetScreeningFactor($id1, 0.5); # 6-ring: shared 1-4
+ SetScreeningFactor($id2, 0.5);
}
}
- $n = PSFGoto(angles);
+ $n = PSFGoto(angles);
for (my $i=0; $i<$n; ++$i)
{
- my @bonded = PSFGet(3);
- $first = $bonded[0];
- $last = $bonded[2];
+ my @bonded = PSFGet(3);
+ $first = $bonded[0];
+ $last = $bonded[2];
if ($first>$last) { my $tmp = $first; $first = $last; $last = $tmp; }
if (($id1 = $hash{$first." ".$last}) ne "")
{
- SetScreeningFactor($id1, 0); # 5-ring: no 1-4
+ SetScreeningFactor($id1, 0); # 5-ring: no 1-4
}
}
}
@@ -760,39 +764,39 @@
sub AddMass
{
- my $symbol = shift(@_);
- my $mass = shift(@_);
+ my $symbol = shift(@_);
+ my $mass = shift(@_);
return if ($symbols{$symbol} ne "");
- $ids{++$max_id} = $symbol;
- $masses{$max_id} = $mass;
- $symbols{$symbol} = $max_id;
+ $ids{++$max_id} = $symbol;
+ $masses{$max_id} = $mass;
+ $symbols{$symbol} = $max_id;
}
- sub ReadTopology # read topology links
+ sub ReadTopology # read topology links
{
- my $id = shift(@_);
- my $item = shift(@_);
- my $read = 0;
+ my $id = shift(@_);
+ my $item = shift(@_);
+ my $read = 0;
my @tmp;
open(TOPOLOGY, "<top_$forcefield.rtf");
- $max_id = 0;
+ $max_id = 0;
while (<TOPOLOGY>)
{
- chop(); # delete CR at end
- my @tmp = split(" ");
- $read = 1 if ($tmp[0] eq "MASS");
+ chop(); # delete CR at end
+ my @tmp = split(" ");
+ $read = 1 if ($tmp[0] eq "MASS");
if ($read&&($tmp[0] eq "MASS"))
{
- $symbols{$tmp[2]} = $tmp[1];
- $ids{$tmp[1]} = $tmp[2];
- $masses{$tmp[1]} = $tmp[3];
- $max_id = $tmp[1] if ($max_id<$tmp[1]);
+ $symbols{$tmp[2]} = $tmp[1];
+ $ids{$tmp[1]} = $tmp[2];
+ $masses{$tmp[1]} = $tmp[3];
+ $max_id = $tmp[1] if ($max_id<$tmp[1]);
}
- # $names{$tmp[1]} = $tmp[4] if ($read&&($tmp[0] eq "MASS"));
- last if ($read&&!scalar(@tmp)); # quit reading
+ # $names{$tmp[1]} = $tmp[4] if ($read&&($tmp[0] eq "MASS"));
+ last if ($read&&!scalar(@tmp)); # quit reading
}
AddMass(HT, 1.00800);
AddMass(OT, 15.99940);
@@ -802,10 +806,10 @@
}
- sub CrossLink # symbolic cross-links
+ sub CrossLink # symbolic cross-links
{
- my @list = @_;
- my $n = scalar(@list);
+ my @list = @_;
+ my $n = scalar(@list);
my %hash;
for (my $i=0; $i<$n; ++$i) { $hash{$list[$i]} = $i+1; }
@@ -815,35 +819,35 @@
sub CharacterizeBox
{
- my $flag = 1;
- my @x = (-$L[0]/2, $L[0]/2);
- my @y = (-$L[1]/2, $L[1]/2);
- my @z = (-$L[2]/2, $L[2]/2);
- my $n = CRDGoto(atoms);
- my $extremes = !($L[0] && $L[1] && $L[2]);
-
- @Center = (0, 0, 0);
+ my $flag = 1;
+ my @x = (-$L[0]/2, $L[0]/2);
+ my @y = (-$L[1]/2, $L[1]/2);
+ my @z = (-$L[2]/2, $L[2]/2);
+ my $n = CRDGoto(atoms);
+ my $extremes = !($L[0] && $L[1] && $L[2]);
+
+ @Center = (0, 0, 0);
return if (!$n);
for (my $i=0; $i<$n; ++$i)
{
- my @tmp = $pdb ? NextPDB2CRD() : split(" ", <CRD>);
- my @p = @tmp[-6, -5, -4];
- @p = MV_Dot(@R, @p);
- $x[0] = $p[0] if ($flag||($p[0]<$x[0]));
- $x[1] = $p[0] if ($flag||($p[0]>$x[1]));
- $y[0] = $p[1] if ($flag||($p[1]<$y[0]));
- $y[1] = $p[1] if ($flag||($p[1]>$y[1]));
- $z[0] = $p[2] if ($flag||($p[2]<$z[0]));
- $z[1] = $p[2] if ($flag||($p[2]>$z[1]));
- $flag = 0 if ($flag);
+ my @tmp = $pdb ? NextPDB2CRD() : split(" ", <CRD>);
+ my @p = @tmp[-6, -5, -4];
+ @p = MV_Dot(@R, @p);
+ $x[0] = $p[0] if ($flag||($p[0]<$x[0]));
+ $x[1] = $p[0] if ($flag||($p[0]>$x[1]));
+ $y[0] = $p[1] if ($flag||($p[1]<$y[0]));
+ $y[1] = $p[1] if ($flag||($p[1]>$y[1]));
+ $z[0] = $p[2] if ($flag||($p[2]<$z[0]));
+ $z[1] = $p[2] if ($flag||($p[2]>$z[1]));
+ $flag = 0 if ($flag);
}
- $L[0] = $x[1]-$x[0] if (!$L[0]);
- $L[1] = $y[1]-$y[0] if (!$L[1]);
- $L[2] = $z[1]-$z[0] if (!$L[2]);
- $L[0] += $border;
- $L[1] += $border;
- $L[2] += $border;
- @Center = (($x[1]+$x[0])/2, ($y[1]+$y[0])/2, ($z[1]+$z[0])/2);
+ $L[0] = $x[1]-$x[0] if (!$L[0]);
+ $L[1] = $y[1]-$y[0] if (!$L[1]);
+ $L[2] = $z[1]-$z[0] if (!$L[2]);
+ $L[0] += $border;
+ $L[1] += $border;
+ $L[2] += $border;
+ @Center = (($x[1]+$x[0])/2, ($y[1]+$y[0])/2, ($z[1]+$z[0])/2);
printf("Info: recentering atoms\n") if ($info&&$center);
}
@@ -852,44 +856,44 @@
{
return if (!$water_dens);
- my $dens = 1000*$water_dens; # kg/m^3
- my $m = 0.018; # kg/mol
- my $loh = 0.9572; # l[O-H] in [A]
- my $s_OT = 1.7682; # CHARMM sigma [A]
- my $ahoh = (180-104.52)/360*PI();
- my @p = ($loh*cos($ahoh), $loh*sin($ahoh), 0);
+ my $dens = 1000*$water_dens; # kg/m^3
+ my $m = 0.018; # kg/mol
+ my $loh = 0.9572; # l[O-H] in [A]
+ my $s_OT = 1.7682; # CHARMM sigma [A]
+ my $ahoh = (180-104.52)/360*PI();
+ my @p = ($loh*cos($ahoh), $loh*sin($ahoh), 0);
printf("Info: creating fcc water\n") if ($info);
- $n_water = 4; # molecules/cell
- $nav = 6.022e23; # 1/mol
- $v_water = $m/$nav/$dens*1e30; # water volume [A^3]
- $r_water = $s_OT*2**(-1/6); # sigma_OT in [A]
- @p_water = (0,0,0, @p, -$p[0],$p[1],0);
- $v_fcc = $n_water*$v_water; # cell volume
- $l_fcc = $v_fcc**(1/3); # cell length
- @p_fcc = (0.00,0.00,0.00, 0.50,0.50,0.00,
- 0.50,0.00,0.50, 0.00,0.50,0.50);
- @n_fcc = ();
+ $n_water = 4; # molecules/cell
+ $nav = 6.022e23; # 1/mol
+ $v_water = $m/$nav/$dens*1e30; # water volume [A^3]
+ $r_water = $s_OT*2**(-1/6); # sigma_OT in [A]
+ @p_water = (0,0,0, @p, -$p[0],$p[1],0);
+ $v_fcc = $n_water*$v_water; # cell volume
+ $l_fcc = $v_fcc**(1/3); # cell length
+ @p_fcc = (0.00,0.00,0.00, 0.50,0.50,0.00,
+ 0.50,0.00,0.50, 0.00,0.50,0.50);
+ @n_fcc = ();
for (my $i=0; $i<scalar(@L); ++$i)
{
- my $n = $L[$i]/$l_fcc; # calculate n_fcc
- $n = int($n-int($n) ? $n+1 : $n); # ceil($n)
- $L[$i] = $n*$l_fcc; # adjust box length
+ my $n = $L[$i]/$l_fcc; # calculate n_fcc
+ $n = int($n-int($n) ? $n+1 : $n); # ceil($n)
+ $L[$i] = $n*$l_fcc; # adjust box length
printf("Info: changed l%s to %g A\n", ("x","y","z")[$i], $L[$i])
- if ($info);
+ if ($info);
push(@n_fcc, $n);
}
- foreach (@p_fcc) { $_ = ($_+0.25)*$l_fcc; } # p_fcc in [A]
- for (my $x=0; $x<$n_fcc[0]; ++$x) { # initialize flags
+ foreach (@p_fcc) { $_ = ($_+0.25)*$l_fcc; } # p_fcc in [A]
+ for (my $x=0; $x<$n_fcc[0]; ++$x) { # initialize flags
for (my $y=0; $y<$n_fcc[1]; ++$y) {
- for (my $z=0; $z<$n_fcc[2]; ++$z) {
- $flags_fcc[$x][$y][$z] = 15; } } } # turn on all fcc sites
+ for (my $z=0; $z<$n_fcc[2]; ++$z) {
+ $flags_fcc[$x][$y][$z] = 15; } } } # turn on all fcc sites
}
sub floor
{
- my $x = shift(@_);
+ my $x = shift(@_);
return $x>0 ? int($x) : int($x)-1;
}
@@ -897,7 +901,7 @@
sub Periodic
{
- my @p = splice(@_, 0, 3);
+ my @p = splice(@_, 0, 3);
return (
$p[0]-floor($p[0]/$L[0]+0.5)*$L[0],
@@ -908,10 +912,10 @@
sub EraseWater
{
- my $r = shift(@_)/2;
- my @p = splice(@_, 0, 3);
- @p = V_Subtr(@p, @Center) if (!$center);
- my @edges = (
+ my $r = shift(@_)/2;
+ my @p = splice(@_, 0, 3);
+ @p = V_Subtr(@p, @Center) if (!$center);
+ my @edges = (
$p[0]-$r,$p[1]-$r,$p[2]-$r, $p[0]-$r,$p[1]-$r,$p[2]+$r,
$p[0]-$r,$p[1]+$r,$p[2]-$r, $p[0]-$r,$p[1]+$r,$p[2]+$r,
$p[0]+$r,$p[1]-$r,$p[2]-$r, $p[0]+$r,$p[1]-$r,$p[2]+$r,
@@ -919,55 +923,55 @@
my %list;
my @n;
- my $d2 = ($r_water+$r)**2;
- my @l = ($L[0]/2, $L[1]/2, $L[2]/2);
- for (my $i=0; $i<scalar(@edges); $i+=3) # determine candidates
+ my $d2 = ($r_water+$r)**2;
+ my @l = ($L[0]/2, $L[1]/2, $L[2]/2);
+ for (my $i=0; $i<scalar(@edges); $i+=3) # determine candidates
{
- my @q = Periodic(@edges[$i, $i+1, $i+2]);
- my @n = (int(($q[0]+$l[0])/$l_fcc),int(($q[1]+$l[1])/$l_fcc),
- int(($q[2]+$l[2])/$l_fcc));
+ my @q = Periodic(@edges[$i, $i+1, $i+2]);
+ my @n = (int(($q[0]+$l[0])/$l_fcc),int(($q[1]+$l[1])/$l_fcc),
+ int(($q[2]+$l[2])/$l_fcc));
++$list{join(" ", @n)};
}
- foreach (sort(keys(%list))) # check overlap
+ foreach (sort(keys(%list))) # check overlap
{
- my @n = split(" ");
- my @corner = ($n[0]*$l_fcc-$l[0]+$p_water[0],
- $n[1]*$l_fcc-$l[1]+$p_water[1],
- $n[2]*$l_fcc-$l[2]+$p_water[2]);
- my $bit = 1;
- my $flags = 0;
+ my @n = split(" ");
+ my @corner = ($n[0]*$l_fcc-$l[0]+$p_water[0],
+ $n[1]*$l_fcc-$l[1]+$p_water[1],
+ $n[2]*$l_fcc-$l[2]+$p_water[2]);
+ my $bit = 1;
+ my $flags = 0;
for (my $i=0; $i<scalar(@p_fcc); $i+=3)
{
- my @q = V_Add(@corner, @p_fcc[$i,$i+1,$i+2]);
- my @dp = Periodic(V_Subtr(@q, @p));
- $flags |= $bit if (V_Dot(@dp, @dp)>$d2); # turn on fcc
- $bit *= 2;
+ my @q = V_Add(@corner, @p_fcc[$i,$i+1,$i+2]);
+ my @dp = Periodic(V_Subtr(@q, @p));
+ $flags |= $bit if (V_Dot(@dp, @dp)>$d2); # turn on fcc
+ $bit *= 2;
}
- $flags_fcc[$n[0]][$n[1]][$n[2]] &= $flags; # set flags
+ $flags_fcc[$n[0]][$n[1]][$n[2]] &= $flags; # set flags
}
}
sub CountFCC
{
- my $n = 0;
+ my $n = 0;
return $n_fccs = 0 if (!$water_dens);
- for (my $x=0; $x<$n_fcc[0]; ++$x) { # count water
+ for (my $x=0; $x<$n_fcc[0]; ++$x) { # count water
for (my $y=0; $y<$n_fcc[1]; ++$y) {
- for (my $z=0; $z<$n_fcc[2]; ++$z) {
- my $bit = 1;
- my $flags = $flags_fcc[$x][$y][$z];
- for (my $i=0; $i<$n_water; ++$i) {
- ++$n if ($flags & $bit);
- $bit *= 2; } } } }
+ for (my $z=0; $z<$n_fcc[2]; ++$z) {
+ my $bit = 1;
+ my $flags = $flags_fcc[$x][$y][$z];
+ for (my $i=0; $i<$n_water; ++$i) {
+ ++$n if ($flags & $bit);
+ $bit *= 2; } } } }
return ($n_fccs = $n);
}
sub AddIons
{
- my $n = ($n_waters = CountFCC())-int(abs($net_charge));
+ my $n = ($n_waters = CountFCC())-int(abs($net_charge));
return if (!$ions);
printf("Warning: charge not neutralized: too little water\n") if ($n<0);
@@ -975,43 +979,43 @@
printf(
"Warning: charge not neutralized: net charge (%g) is not an integer\n",
$net_charge) if ($net_charge!=int($net_charge));
- my $n_na = $net_charge<0 ? int(abs($net_charge)) : 0;
- my $n_cl = $net_charge>0 ? int(abs($net_charge)) : 0;
- my $n_mol = int($ion_molar*$n*$v_water*1e-27*$nav+0.5);
- my $n_atoms = ($n_na += $n_mol)+($n_cl += $n_mol);
- $n_waters -= $n_atoms;
+ my $n_na = $net_charge<0 ? int(abs($net_charge)) : 0;
+ my $n_cl = $net_charge>0 ? int(abs($net_charge)) : 0;
+ my $n_mol = int($ion_molar*$n*$v_water*1e-27*$nav+0.5);
+ my $n_atoms = ($n_na += $n_mol)+($n_cl += $n_mol);
+ $n_waters -= $n_atoms;
printf(
"Info: adding ions: [NaCl] = %g mol/l (%d Na+, %d Cl-)\n",
$n_mol/$n/$v_water/$nav/1e-27, $n_na, $n_cl) if ($info);
- $n += int(abs($net_charge));
- my $salt = 2**$n_water;
- srand(time()); # seed random number
- for (my $x=0; $x<$n_fcc[0]; ++$x) # replace water by ions
+ $n += int(abs($net_charge));
+ my $salt = 2**$n_water;
+ srand(time()); # seed random number
+ for (my $x=0; $x<$n_fcc[0]; ++$x) # replace water by ions
{
for (my $y=0; $y<$n_fcc[1]; ++$y)
{
- for (my $z=0; $z<$n_fcc[2]; ++$z)
- {
- my $bit = 1;
- my $flags = $flags_fcc[$x][$y][$z];
- for (my $i=0; $i<$n_water; ++$i)
- {
- if ($flags & $bit)
- {
- my $prob = $n_atoms/$n;
- --$n;
- if (rand()<$prob)
- {
- my $na = rand()<$n_na/$n_atoms ? 1 : 0;
- --$n_atoms;
- if ($na) { --$n_na; } else { --$n_cl; }
- $flags |= $salt*(1+$salt*$na)*$bit; # set type of ion
- }
- };
- $bit *= 2;
- }
- $flags_fcc[$x][$y][$z] = $flags;
- }
+ for (my $z=0; $z<$n_fcc[2]; ++$z)
+ {
+ my $bit = 1;
+ my $flags = $flags_fcc[$x][$y][$z];
+ for (my $i=0; $i<$n_water; ++$i)
+ {
+ if ($flags & $bit)
+ {
+ my $prob = $n_atoms/$n;
+ --$n;
+ if (rand()<$prob)
+ {
+ my $na = rand()<$n_na/$n_atoms ? 1 : 0;
+ --$n_atoms;
+ if ($na) { --$n_na; } else { --$n_cl; }
+ $flags |= $salt*(1+$salt*$na)*$bit; # set type of ion
+ }
+ };
+ $bit *= 2;
+ }
+ $flags_fcc[$x][$y][$z] = $flags;
+ }
}
}
}
@@ -1019,7 +1023,7 @@
# LAMMPS output
- sub WriteLAMMPSHeader # print lammps header
+ sub WriteLAMMPSHeader # print lammps header
{
printf(LAMMPS "LAMMPS data file. %sCreated by $program v$version on %s\n",
($add ? "CGCMM Style. atom_style full. " : ""),`date`);
@@ -1054,28 +1058,28 @@
}
- sub WriteBoxSize # print box limits
+ sub WriteBoxSize # print box limits
{
- my @lo = V_Mult(@L[0,1,2], -1/2);
- my @hi = V_Mult(@L[0,1,2], 1/2);
+ my @lo = V_Mult(@L[0,1,2], -1/2);
+ my @hi = V_Mult(@L[0,1,2], 1/2);
- @lo = V_Add(@lo, @Center) if (!$center);
- @hi = V_Add(@hi, @Center) if (!$center);
+ @lo = V_Add(@lo, @Center) if (!$center);
+ @hi = V_Add(@hi, @Center) if (!$center);
printf(LAMMPS "%12.8g %12.8g xlo xhi\n", $lo[0], $hi[0]);
printf(LAMMPS "%12.8g %12.8g ylo yhi\n", $lo[1], $hi[1]);
printf(LAMMPS "%12.8g %12.8g zlo zhi\n\n", $lo[2], $hi[2]);
}
- sub WriteMasses # print mass list
+ sub WriteMasses # print mass list
{
- my $k = 0;
+ my $k = 0;
printf(LAMMPS "Masses\n\n");
foreach (@types)
{
printf(LAMMPS "%8d %10.7g%s\n",
- ++$k, $masses{$_}, $add ? " # ".$ids{$_} : "");
+ ++$k, $masses{$_}, $add ? " # ".$ids{$_} : "");
}
printf(LAMMPS "\n");
}
@@ -1083,67 +1087,67 @@
sub WriteFCCAtoms
{
- my $k = shift(@_);
- my $res = shift(@_);
+ my $k = shift(@_);
+ my $res = shift(@_);
return $k if (!$water_dens);
- $k_fcc = $k+1;
- my @id = ($symbols{OT}, $symbols{HT}, $symbols{HT},
- $symbols{SOD}, $symbols{CLA});
- my @par = ();
- my @charge = (-0.834, 0.417, 0.417, 1, -1);
- my $salt = 2**$n_water;
- my @l = ($L[0]/2, $L[1]/2, $L[2]/2);
- my $iwater = 0;
- my $isalt = 0;
+ $k_fcc = $k+1;
+ my @id = ($symbols{OT}, $symbols{HT}, $symbols{HT},
+ $symbols{SOD}, $symbols{CLA});
+ my @par = ();
+ my @charge = (-0.834, 0.417, 0.417, 1, -1);
+ my $salt = 2**$n_water;
+ my @l = ($L[0]/2, $L[1]/2, $L[2]/2);
+ my $iwater = 0;
+ my $isalt = 0;
foreach(@id) { push(@par, $link{$_}); }
for (my $x=0; $x<$n_fcc[0]; ++$x)
{
for (my $y=0; $y<$n_fcc[1]; ++$y)
{
- for (my $z=0; $z<$n_fcc[2]; ++$z)
- {
- my @corner = ($x*$l_fcc-$l[0], $y*$l_fcc-$l[1], $z*$l_fcc-$l[2]);
- my $flags = $flags_fcc[$x][$y][$z];
- my $bit = 1;
- for (my $i=0; $i<scalar(@p_fcc); $i+=3)
- {
- my $pair = $bit;
- if ($flags & $pair)
- {
- my @p = V_Add(@corner, @p_fcc[$i,$i+1,$i+2]);
- my $j = 0; # print water
- my $n = scalar(@p_water);
- ++$res;
- if ($flags & ($pair *= $salt)) # print salt ion
- { # sodium if highest
- $j = $flags & ($pair*$salt) ? 3 : 4;
- $n = 1;
- $counter = ++$isalt;
- }
- else { $counter = ++$iwater; }
- for (my $i=0; $i<$n; $i+=3)
- {
- my @xyz = V_Add(@p, @p_water[$i,$i+1,$i+2]);
- @xyz = V_Add(@xyz, @Center) if (!$center);
- printf(LAMMPS "%8d %7d %5d %9.6g %16.12g %16.12g %16.12g%s\n",
- ++$k, $res, $par[$j], $charge[$j], $xyz[0], $xyz[1],
- $xyz[2], $add ? " # ".$types[$par[$j]-1] : "");
- printf(PDB_CTRL "ATOM %6.6s %-4.4s %-3.3s %5.5s %3.3s ".
- "%7.7s %7.7s %7.7s %5.5s %5.5s %4.4s %s\n", $k,
- $types[$par[$j]-1], $n-1 ? "HOH" : "ION", $res, "",
- $xyz[0], $xyz[1], $xyz[2], "1.00", "0.00", "",
- $n-1 ? "WATR" : "SALT") if ($pdb_ctrl);
- printf(PSF_CTRL "%8d %4.4s %-4.4s %-4.4s %-4.4s %4.4s ".
- "%16.8e %7.7s %9.9s 0\n", $k, $n-1 ? "WATR" : "SALT",
- $counter, $n-1 ? "HOH" : "ION", $types[$par[$j]-1], $id[$j],
- $charge[$j], $masses{$id[$j]}, "") if ($pdb_ctrl);
- ++$j;
- }
- }
- $bit *= 2;
- }
- }
+ for (my $z=0; $z<$n_fcc[2]; ++$z)
+ {
+ my @corner = ($x*$l_fcc-$l[0], $y*$l_fcc-$l[1], $z*$l_fcc-$l[2]);
+ my $flags = $flags_fcc[$x][$y][$z];
+ my $bit = 1;
+ for (my $i=0; $i<scalar(@p_fcc); $i+=3)
+ {
+ my $pair = $bit;
+ if ($flags & $pair)
+ {
+ my @p = V_Add(@corner, @p_fcc[$i,$i+1,$i+2]);
+ my $j = 0; # print water
+ my $n = scalar(@p_water);
+ ++$res;
+ if ($flags & ($pair *= $salt)) # print salt ion
+ { # sodium if highest
+ $j = $flags & ($pair*$salt) ? 3 : 4;
+ $n = 1;
+ $counter = ++$isalt;
+ }
+ else { $counter = ++$iwater; }
+ for (my $i=0; $i<$n; $i+=3)
+ {
+ my @xyz = V_Add(@p, @p_water[$i,$i+1,$i+2]);
+ @xyz = V_Add(@xyz, @Center) if (!$center);
+ printf(LAMMPS "%8d %7d %5d %9.6g %16.12g %16.12g %16.12g%s\n",
+ ++$k, $res, $par[$j], $charge[$j], $xyz[0], $xyz[1],
+ $xyz[2], $add ? " # ".$types[$par[$j]-1] : "");
+ printf(PDB_CTRL "ATOM %6.6s %-4.4s %-3.3s %5.5s %3.3s ".
+ "%7.7s %7.7s %7.7s %5.5s %5.5s %4.4s %s\n", $k,
+ $types[$par[$j]-1], $n-1 ? "HOH" : "ION", $res, "",
+ $xyz[0], $xyz[1], $xyz[2], "1.00", "0.00", "",
+ $n-1 ? "WATR" : "SALT") if ($pdb_ctrl);
+ printf(PSF_CTRL "%8d %4.4s %-4.4s %-4.4s %-4.4s %4.4s ".
+ "%16.8e %7.7s %9.9s 0\n", $k, $n-1 ? "WATR" : "SALT",
+ $counter, $n-1 ? "HOH" : "ION", $types[$par[$j]-1], $id[$j],
+ $charge[$j], $masses{$id[$j]}, "") if ($pdb_ctrl);
+ ++$j;
+ }
+ }
+ $bit *= 2;
+ }
+ }
}
}
return $k;
@@ -1152,76 +1156,76 @@
sub WritePSFAtoms()
{
- my $n = PSFGoto(atoms);
- my @res = (0, 0);
+ my $n = PSFGoto(atoms);
+ my @res = (0, 0);
printf(PSF_CTRL "%8d !NATOM\n", $n+2*$n_waters+$n_fccs);
while (<PSF>)
{
last if (!$n--);
- my @psf = split(" ");
+ my @psf = split(" ");
if ($res[1]!=$psf[2]) { ++$res[0]; $res[1] = $psf[2]; }
printf(PSF_CTRL "%8d %4.4s %-4.4s %-4.4s %-4.4s %-4.4s ".
- "%16.8e %7.7s %9.9s %s\n", $psf[0], $psf[1], $res[0],
- $psf[3], $psf[4], $psf[5], $psf[6], $psf[7], "", $psf[8]);
+ "%16.8e %7.7s %9.9s %s\n", $psf[0], $psf[1], $res[0],
+ $psf[3], $psf[4], $psf[5], $psf[6], $psf[7], "", $psf[8]);
}
}
- sub WriteAtoms # print positions etc.
+ sub WriteAtoms # print positions etc.
{
- my $n = PSFGoto(atoms);
- my $k = 0;
- my @res = (0, 0);
+ my $n = PSFGoto(atoms);
+ my $k = 0;
+ my @res = (0, 0);
CRDGoto(atoms);
- $net_charge = 0;
+ $net_charge = 0;
printf(LAMMPS "Atoms%s\n\n",($add ? " # full" : "")) if ($n>0);
for (my $i=0; $i<$n; ++$i)
{
- my @crd = $pdb ? NextPDB2CRD() : split(" ", <CRD>);
- my @psf = split(" ", <PSF>);
- my @xyz = MV_Dot(@R, @crd[-6, -5, -4]);
- @xyz = V_Subtr(@xyz, @Center) if ($center);
+ my @crd = $pdb ? NextPDB2CRD() : split(" ", <CRD>);
+ my @psf = split(" ", <PSF>);
+ my @xyz = MV_Dot(@R, @crd[-6, -5, -4]);
+ @xyz = V_Subtr(@xyz, @Center) if ($center);
if ($crd[-2]!=$res[1]) { ++$res[0]; $res[1] = $crd[-2]; }
printf(LAMMPS "%8d %7d %5d %9.6g %16.12g %16.12g %16.12g%s\n", ++$k,
- $res[0], $link{$atom_types[$k]}, $psf[6], $xyz[0], $xyz[1], $xyz[2],
- $add ? " # ".$types[$link{$atom_types[$k]}-1] : "");
+ $res[0], $link{$atom_types[$k]}, $psf[6], $xyz[0], $xyz[1], $xyz[2],
+ $add ? " # ".$types[$link{$atom_types[$k]}-1] : "");
printf(PDB_CTRL "ATOM %6.6s %-4.4s %-4.4s %4.4s %3.3s ".
- "%7.7s %7.7s %7.7s %5.5s %5.5s %4.4s %s\n", $k,
- $crd[-7], $crd[-8], $res[0], "", $xyz[0], $xyz[1], $xyz[2],
- "1.00", $crd[-1], "", $crd[-3]) if ($pdb_ctrl);
- next if (!$water_dens); # is water added?
- $net_charge += $psf[6];
- my @c = split(" ", $parms[$link{$atom_types[$k]}-1]);
+ "%7.7s %7.7s %7.7s %5.5s %5.5s %4.4s %s\n", $k,
+ $crd[-7], $crd[-8], $res[0], "", $xyz[0], $xyz[1], $xyz[2],
+ "1.00", $crd[-1], "", $crd[-3]) if ($pdb_ctrl);
+ next if (!$water_dens); # is water added?
+ $net_charge += $psf[6];
+ my @c = split(" ", $parms[$link{$atom_types[$k]}-1]);
EraseWater($c[1], @xyz);
}
- $net_charge = int($net_charge*1e5+($net_charge>0?0.5:-0.5))/1e5;
+ $net_charge = int($net_charge*1e5+($net_charge>0?0.5:-0.5))/1e5;
AddIons() if ($water_dens);
WritePSFAtoms() if ($pdb_ctrl);
- $k = WriteFCCAtoms($k, $res[0]+$res[1]);
+ $k = WriteFCCAtoms($k, $res[0]+$res[1]);
printf(PDB_CTRL "END\n") if ($pdb_ctrl);
printf(LAMMPS "\n");
return $k;
}
- sub WriteParameters # print parameters
+ sub WriteParameters # print parameters
{
- my $mode = shift(@_)+1;
- my $header = ("Pair","Bond","Angle","Dihedral","Improper")[$mode];
+ my $mode = shift(@_)+1;
+ my $header = ("Pair","Bond","Angle","Dihedral","Improper")[$mode];
my $hint = ("# lj/charmm/coul/long", "# harmonic", "# charmm", "# charmm", "# harmonic")[$mode];
- my $n = (4, 2, 4, 4, 2)[$mode];
- my $k = 0;
+ my $n = (4, 2, 4, 4, 2)[$mode];
+ my $k = 0;
printf("Info: converting ".lc($mode ? $header : "Atom")."s\n") if ($info);
if ($mode--)
{
BondedTypes($mode);
BondedParameters($mode);
- %link = CrossLink(@types);
+ %link = CrossLink(@types);
CorrectDihedralParameters() if ($mode==2);
- @parms = Delete(1, @parms) if ($mode==3);
+ @parms = Delete(1, @parms) if ($mode==3);
}
return 0 if (!scalar(@parms));
printf(LAMMPS "%s Coeffs %s\n\n", $header, ($add ? $hint : ""));
@@ -1229,14 +1233,14 @@
{
if ($parms[$i] ne "")
{
- foreach (split(":", $parms[$i]))
- {
- my @tmp = split(" ");
+ foreach (split(":", $parms[$i]))
+ {
+ my @tmp = split(" ");
printf(LAMMPS "%8d", ++$k);
for (my $j=0; $j<$n; ++$j) {
- printf(LAMMPS " %16.12g", $j<scalar(@tmp) ? $tmp[$j] : 0); }
+ printf(LAMMPS " %16.12g", $j<scalar(@tmp) ? $tmp[$j] : 0); }
printf(LAMMPS "%s\n", $add ? " # ".$types[$i] : "");
- }
+ }
} else { ++$k; }
}
printf(LAMMPS "\n");
@@ -1246,104 +1250,104 @@
sub WriteFCCBonded
{
- my $mode = shift(@_);
- my $k = shift(@_);
- my $atom = $k_fcc;
+ my $mode = shift(@_);
+ my $k = shift(@_);
+ my $atom = $k_fcc;
return $k if (($mode>1)||!$water_dens);
- my $type = $mode ? CreateID(HT, OT, HT) : CreateID(HT, OT);
- my $id = $link{$type};
- my $salt = 2**$n_water;
+ my $type = $mode ? CreateID(HT, OT, HT) : CreateID(HT, OT);
+ my $id = $link{$type};
+ my $salt = 2**$n_water;
for (my $x=0; $x<$n_fcc[0]; ++$x)
{
for (my $y=0; $y<$n_fcc[1]; ++$y)
{
- for (my $z=0; $z<$n_fcc[2]; ++$z)
- {
- my @corner = ($x*$l_fcc-$L[0]/2, $y*$l_fcc-$L[1]/2,
- $z*$l_fcc-$L[2]/2);
- my $flags = $flags_fcc[$x][$y][$z];
- my $bit = 1;
- for (my $i=0; $i<scalar(@p_fcc); $i+=3)
- {
- if ($flags&$bit)
- {
- if ($flags&($bit*$salt)) { ++$atom; }
- else
- {
- printf(LAMMPS "%8d %7d %7d %7d%s\n", ++$k, $id, $atom,
- $atom+1, $add ? " # ".$type : "") if (!$mode);
- printf(LAMMPS "%8d %7d %7d %7d%s\n", ++$k, $id, $atom,
- $atom+2, $add ? " # ".$type : "") if (!$mode);
- printf(LAMMPS "%8d %7d %7d %7d %7d%s\n", ++$k, $id, $atom+1,
- $atom, $atom+2, $add ? " # ".$type : "") if ($mode);
- if ($pdb_ctrl)
- {
- PSFWrite(2, $atom, $atom+1, $atom, $atom+2) if (!$mode);
- PSFWrite(3, $atom+1, $atom, $atom+2) if ($mode);
- }
- $atom += 3;
- }
- }
- $bit *= 2;
- }
- }
+ for (my $z=0; $z<$n_fcc[2]; ++$z)
+ {
+ my @corner = ($x*$l_fcc-$L[0]/2, $y*$l_fcc-$L[1]/2,
+ $z*$l_fcc-$L[2]/2);
+ my $flags = $flags_fcc[$x][$y][$z];
+ my $bit = 1;
+ for (my $i=0; $i<scalar(@p_fcc); $i+=3)
+ {
+ if ($flags&$bit)
+ {
+ if ($flags&($bit*$salt)) { ++$atom; }
+ else
+ {
+ printf(LAMMPS "%8d %7d %7d %7d%s\n", ++$k, $id, $atom,
+ $atom+1, $add ? " # ".$type : "") if (!$mode);
+ printf(LAMMPS "%8d %7d %7d %7d%s\n", ++$k, $id, $atom,
+ $atom+2, $add ? " # ".$type : "") if (!$mode);
+ printf(LAMMPS "%8d %7d %7d %7d %7d%s\n", ++$k, $id, $atom+1,
+ $atom, $atom+2, $add ? " # ".$type : "") if ($mode);
+ if ($pdb_ctrl)
+ {
+ PSFWrite(2, $atom, $atom+1, $atom, $atom+2) if (!$mode);
+ PSFWrite(3, $atom+1, $atom, $atom+2) if ($mode);
+ }
+ $atom += 3;
+ }
+ }
+ $bit *= 2;
+ }
+ }
}
}
return $k;
}
- sub WriteBonded # print bonded list
+ sub WriteBonded # print bonded list
{
- my $mode = shift(@_);
- my $psf_id = ("!NBOND:", "!NTHETA:", "!NPHI:", "!NIMPHI:")[$mode];
- my $title = ("bonds", "angles", "dihedrals", "impropers")[$mode];
- my $items = (2, 3, 4, 4)[$mode];
- my $n = PSFGoto($title);
- my $k = 0;
+ my $mode = shift(@_);
+ my $psf_id = ("!NBOND:", "!NTHETA:", "!NPHI:", "!NIMPHI:")[$mode];
+ my $title = ("bonds", "angles", "dihedrals", "impropers")[$mode];
+ my $items = (2, 3, 4, 4)[$mode];
+ my $n = PSFGoto($title);
+ my $k = 0;
my @delta;
my @tmp;
return 0 if ($n<1);
printf(LAMMPS "%s\n\n", ucfirst($title));
printf(PSF_CTRL "\n%8d %s %s\n", $n+($mode ? ($mode==1 ? $n_waters : 0)
- : 2*$n_waters), $psf_id, $title) if ($pdb_ctrl);
- $psf_ncols = 0 if ($pdb_ctrl);
+ : 2*$n_waters), $psf_id, $title) if ($pdb_ctrl);
+ $psf_ncols = 0 if ($pdb_ctrl);
foreach (@parms)
{
push(@delta, $k);
- $k += scalar(split(":"))-1 if ($_ ne "");
+ $k += scalar(split(":"))-1 if ($_ ne "");
}
- $k = 0;
+ $k = 0;
for (my $i=0; $i<$n; ++$i)
{
- my @bonded = PSFGet($items);
- my @tmp = ();
+ my @bonded = PSFGet($items);
+ my @tmp = ();
foreach (@bonded) { push(@tmp, $ids{$atom_types[$_]}); }
- my $id = $link{CreateID(@tmp)}-1;
- my $m = 0;
+ my $id = $link{CreateID(@tmp)}-1;
+ my $m = 0;
if ($parms[$id] ne "")
{
foreach (split(":", $parms[$id]))
{
- ++$m;
- my @const = split(" ");
- next if (($const[0]==0)&&($mode==2 ? $const[-1]==0 : 1));
+ ++$m;
+ my @const = split(" ");
+ next if (($const[0]==0)&&($mode==2 ? $const[-1]==0 : 1));
printf(LAMMPS "%8d %7d", ++$k, $id+$delta[$id]+$m);
- foreach (@bonded) { printf(LAMMPS " %7d", $_); }
+ foreach (@bonded) { printf(LAMMPS " %7d", $_); }
printf(LAMMPS "%s\n", $add ? " # ".CreateID(@tmp) : "");
}
}
else
{
printf(LAMMPS "%8d %7d", ++$k, $id+$delta[$id]+$m);
- foreach (@bonded) { printf(LAMMPS " %7d", $_); }
+ foreach (@bonded) { printf(LAMMPS " %7d", $_); }
printf(LAMMPS "%s\n", $add ? " # ".CreateID(@tmp) : "");
}
PSFWrite($items, @bonded) if ($pdb_ctrl);
}
- $k = WriteFCCBonded($mode, $k);
+ $k = WriteFCCBonded($mode, $k);
printf(PSF_CTRL "\n") if ($pdb_ctrl && $psf_ncols);
printf(LAMMPS "\n");
return $k;
@@ -1352,36 +1356,36 @@
sub CreateCorrectedPairCoefficients
{
- my $read = 0;
- my $k = 0;
+ my $read = 0;
+ my $k = 0;
my %id;
my %type;
- $coefficients = "";
+ $coefficients = "";
foreach (@types) { $id{$ids{$_}} = $_; $type{$_} = ++$k; }
seek(PARAMETERS, 0, 0);
while (<PARAMETERS>)
{
chop();
- my @cols = split(" ");
+ my @cols = split(" ");
if ($read&&(scalar(@cols)>3)&&
- (substr($cols[0],0,1) ne "!")&&($cols[2] lt 'A'))
+ (substr($cols[0],0,1) ne "!")&&($cols[2] lt 'A'))
{
- my $id1 = $id{$cols[0]};
- my $id2 = $id{$cols[1]};
- if (($id1 ne "")&&($id2 ne ""))
- {
- my @c = (abs($cols[2]), $cols[3]*2.0**(-1/6));
- if ($type{$id2}<$type{$id1})
- {
- my $tmp = $id1; $id1 = $id2; $id2 = $tmp;
- }
- $coefficients .= ":" if ($coefficients ne "");
- $coefficients .= $type{$id1}." ".$type{$id2}." ";
- $coefficients .= $c[0]." ".$c[1]." ".$c[0]." ".$c[1];
- }
+ my $id1 = $id{$cols[0]};
+ my $id2 = $id{$cols[1]};
+ if (($id1 ne "")&&($id2 ne ""))
+ {
+ my @c = (abs($cols[2]), $cols[3]*2.0**(-1/6));
+ if ($type{$id2}<$type{$id1})
+ {
+ my $tmp = $id1; $id1 = $id2; $id2 = $tmp;
+ }
+ $coefficients .= ":" if ($coefficients ne "");
+ $coefficients .= $type{$id1}." ".$type{$id2}." ";
+ $coefficients .= $c[0]." ".$c[1]." ".$c[0]." ".$c[1];
+ }
}
- $read = 1 if ($cols[0] eq "NBFIX");
+ $read = 1 if ($cols[0] eq "NBFIX");
last if ($read&&!scalar(@cols));
}
}
@@ -1389,58 +1393,59 @@
sub WriteData
{
- open(LAMMPS, ">$project.in"); # use .in for temporary
+ open(LAMMPS, ">$project.in"); # use .in for temporary
open(PDB_CTRL, ">".$project."_ctrl.pdb") if ($pdb_ctrl);
open(PSF_CTRL, ">".$project."_ctrl.psf") if ($pdb_ctrl);
WriteControlHeader() if ($pdb_ctrl);
ReadTopology();
CharacterizeBox();
SetupWater() if ($water_dens);
- WriteBoxSize(); # body storage
- @types = AtomTypes(); # atoms
- @parms = AtomParameters(@types);
+ WriteBoxSize(); # body storage
+ @types = AtomTypes(); # atoms
+ @parms = AtomParameters(@types);
WriteMasses();
- %link = CrossLink(@types);
+ %link = CrossLink(@types);
CreateCorrectedPairCoefficients();
for (my $i=0; $i<scalar(@types); ++$i) { $types[$i] = $ids{$types[$i]}; }
- $natom_types = WriteParameters(-1); # pairs
+ $natom_types = WriteParameters(-1); # pairs
if ($#types+1 > $natom_types) {
print "Warning: $#types atom types present, but only $natom_types pair coeffs found\n";
# reset to what is found while determining the number of atom types.
$natom_types = $#types+1;
}
- $natoms = WriteAtoms();
- $nbond_types = WriteParameters(0); # bonds
- $nbonds = WriteBonded(0);
- $nangle_types = WriteParameters(1); # angles
- $nangles = WriteBonded(1);
- $shake = $link{CreateID(("HT", "OT", "HT"))};
- $ndihedral_types = WriteParameters(2); # dihedrals
- $ndihedrals = WriteBonded(2);
- $nimproper_types = WriteParameters(3); # impropers
- $nimpropers = WriteBonded(3);
- close(LAMMPS); # close temp file
- open(LAMMPS, ">$project.data"); # open data file
- WriteLAMMPSHeader(); # header
- open(TMP, "<$project.in"); # open temp file
- while (<TMP>) { printf(LAMMPS "%s", $_); } # spool body
- close(TMP); # close temp file
+ $natoms = WriteAtoms();
+ $nbond_types = WriteParameters(0); # bonds
+ $nbonds = WriteBonded(0);
+ $nangle_types = WriteParameters(1); # angles
+ $nangles = WriteBonded(1);
+ $shake = $link{CreateID(("HT", "OT", "HT"))};
+ $ndihedral_types = WriteParameters(2); # dihedrals
+ $ndihedrals = WriteBonded(2);
+ $nimproper_types = WriteParameters(3); # impropers
+ $nimpropers = WriteBonded(3);
+ close(LAMMPS); # close temp file
+ open(LAMMPS, ">$project.data"); # open data file
+ WriteLAMMPSHeader(); # header
+ open(TMP, "<$project.in"); # open temp file
+ while (<TMP>) { printf(LAMMPS "%s", $_); } # spool body
+ close(TMP); # close temp file
if ($pdb_ctrl)
{
#while (<PSF>) { printf(PSF_CTRL "%s", $_); }
close(PSF_CTRL); close(PDB_CTRL);
}
- close(LAMMPS); # close data file
+ close(LAMMPS); # close data file
}
sub WriteLAMMPSInput
{
- open(LAMMPS, ">$project.in"); # input file
- printf(LAMMPS "# Created by $program v$version on %s\n", `date`);
- printf(LAMMPS "units real\n"); # general
+ open(LAMMPS, ">$project.in"); # input file
+ printf(LAMMPS "# Created by $program v$version on %s", `date`);
+ printf(LAMMPS "# Command: %s\n\n", $cmdline);
+ printf(LAMMPS "units real\n"); # general
printf(LAMMPS "neigh_modify delay 2 every 1\n\n");
- printf(LAMMPS "atom_style full\n"); # styles
+ printf(LAMMPS "atom_style full\n"); # styles
printf(LAMMPS "bond_style harmonic\n") if ($nbond_types);
printf(LAMMPS "angle_style charmm\n") if ($nangle_types);
printf(LAMMPS "dihedral_style charmm\n") if ($ndihedral_types);
@@ -1455,32 +1460,34 @@
printf(LAMMPS "fix_modify cmap energy yes\n");
printf(LAMMPS "read_data $project.data fix cmap crossterm CMAP\n\n");
}else{
- printf(LAMMPS "read_data $project.data\n\n"); # read data
+ printf(LAMMPS "read_data $project.data\n\n"); # read data
}
- if ($coefficients ne "") # corrected coeffs
+ if ($coefficients ne "") # corrected coeffs
{
foreach (split(":", $coefficients))
{
- printf(LAMMPS "pair_coeff %s\n", $_);
+ printf(LAMMPS "pair_coeff %s\n", $_);
}
printf(LAMMPS "\n");
}
- printf(LAMMPS "special_bonds charmm\n"); # invoke charmm
- printf(LAMMPS "thermo 1\n"); # set thermo style
+ printf(LAMMPS "special_bonds charmm\n"); # invoke charmm
+ printf(LAMMPS "thermo 10\n"); # set thermo style
printf(LAMMPS "thermo_style multi\n");
- printf(LAMMPS "timestep 0.5\n\n"); # 0.5 ps time step
- printf(LAMMPS "minimize 0.0 0.0 1000 10000\n\n"); # take off the edge
+ printf(LAMMPS "timestep 1.0\n\n"); # 1.0 ps time step
+ printf(LAMMPS "minimize 0.0 0.0 50 200\n\n"); # take of the edge
+ printf(LAMMPS "reset_timestep 0\n");
printf(LAMMPS "fix 1 all nve\n");
printf(LAMMPS "fix 2 all shake 1e-6 500 0 m 1.0\n")
- if ($shake eq ""); # shake all H-bonds
+ if ($shake eq ""); # shake all H-bonds
printf(LAMMPS "fix 2 all shake 1e-6 500 0 m 1.0 a %s\n",$shake)
- if ($shake ne ""); # add water if present
+ if ($shake ne ""); # add water if present
printf(LAMMPS "velocity all create 0.0 12345678 dist uniform\n\n");
- printf(LAMMPS "restart 10 $project.restart1 $project.restart2\n");
- printf(LAMMPS "dump 1 all atom 10 $project.dump\n");
+ printf(LAMMPS "restart 500 $project.restart1 $project.restart2\n");
+ printf(LAMMPS "dump 1 all atom 100 $project.dump\n");
printf(LAMMPS "dump_modify 1 image yes scale yes\n\n");
- printf(LAMMPS "run 20\n"); # run for 20 time steps
+ printf(LAMMPS "thermo 100\n"); # set thermo style
+ printf(LAMMPS "run 1000\n"); # run for 1000 time steps
close(LAMMPS);
}
diff --git a/tools/ch2lmp/example-cmap/1gb1.data b/tools/ch2lmp/example-cmap/1gb1.data
new file mode 100644
index 0000000000000000000000000000000000000000..73a418fbff8f6f7f81da5130ff680bf799845d53
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1.data
@@ -0,0 +1,10614 @@
+LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016
+
+ 2833 atoms
+ 2177 bonds
+ 2209 angles
+ 2707 dihedrals
+ 137 impropers
+
+ 30 atom types
+ 49 bond types
+ 115 angle types
+ 266 dihedral types
+ 10 improper types
+
+ -20.841346 23.496346 xlo xhi
+ -14.589231 14.969231 ylo yhi
+ -13.805026 10.827026 zlo zhi
+
+Masses
+
+ 1 1.008 # H
+ 2 1.008 # HC
+ 3 1.008 # HP
+ 4 1.008 # HB1
+ 5 1.008 # HB2
+ 6 1.008 # HA1
+ 7 1.008 # HA2
+ 8 1.008 # HA3
+ 9 12.011 # C
+ 10 12.011 # CA
+ 11 12.011 # CT1
+ 12 12.011 # CT2
+ 13 12.011 # CT2A
+ 14 12.011 # CT3
+ 15 12.011 # CPT
+ 16 12.011 # CY
+ 17 12.011 # CC
+ 18 12.011 # CAI
+ 19 14.007 # NH1
+ 20 14.007 # NH2
+ 21 14.007 # NH3
+ 22 14.007 # NY
+ 23 15.999 # O
+ 24 15.999 # OC
+ 25 15.999 # OH1
+ 26 32.06 # S
+ 27 1.008 # HT
+ 28 15.9994 # OT
+ 29 35.45 # CLA
+ 30 22.98977 # SOD
+
+Pair Coeffs # lj/charmm/coul/long
+
+ 1 0.046 0.400013524445 0.046 0.400013524445 # H
+ 2 0.046 0.400013524445 0.046 0.400013524445 # HC
+ 3 0.03 2.42003727796 0.03 2.42003727796 # HP
+ 4 0.022 2.35197261589 0.022 2.35197261589 # HB1
+ 5 0.028 2.38760856462 0.028 2.38760856462 # HB2
+ 6 0.045 2.38760856462 0.045 2.38760856462 # HA1
+ 7 0.034 2.38760856462 0.034 2.38760856462 # HA2
+ 8 0.024 2.38760856462 0.024 2.38760856462 # HA3
+ 9 0.11 3.56359487256 0.11 3.56359487256 # C
+ 10 0.07 3.55005321205 0.07 3.55005321205 # CA
+ 11 0.032 3.56359487256 0.01 3.38541512893 # CT1
+ 12 0.056 3.58141284692 0.01 3.38541512893 # CT2
+ 13 0.056 3.58141284692 0.01 3.38541512893 # CT2A
+ 14 0.078 3.63486677001 0.01 3.38541512893 # CT3
+ 15 0.099 3.31414323148 0.099 3.31414323148 # CPT
+ 16 0.073 3.5457768982 0.073 3.5457768982 # CY
+ 17 0.07 3.56359487256 0.07 3.56359487256 # CC
+ 18 0.073 3.5457768982 0.073 3.5457768982 # CAI
+ 19 0.2 3.29632525712 0.2 2.76178602624 # NH1
+ 20 0.2 3.29632525712 0.2 3.29632525712 # NH2
+ 21 0.2 3.29632525712 0.2 3.29632525712 # NH3
+ 22 0.2 3.29632525712 0.2 3.29632525712 # NY
+ 23 0.12 3.02905564168 0.12 2.49451641079 # O
+ 24 0.12 3.02905564168 0.12 3.02905564168 # OC
+ 25 0.1521 3.15378146222 0.1521 3.15378146222 # OH1
+ 26 0.45 3.56359487256 0.45 3.56359487256 # S
+ 27 0.046 0.400013524445 0.046 0.400013524445 # HT
+ 28 0.1521 3.15057422683 0.1521 3.15057422683 # OT
+ 29 0.15 4.04468018036 0.15 4.04468018036 # CLA
+ 30 0.0469 2.42992625373 0.0469 2.42992625373 # SOD
+
+Atoms # full
+
+ 1 1 21 -0.3 -14.136 1.321 3.616 # NH3
+ 2 1 2 0.33 -14.508 1.808 4.456 # HC
+ 3 1 2 0.33 -14.92 1.092 2.972 # HC
+ 4 1 2 0.33 -13.457 1.94 3.129 # HC
+ 5 1 11 0.21 -13.451 0.063 4.032 # CT1
+ 6 1 4 0.1 -13.936 -0.296 4.928 # HB1
+ 7 1 12 -0.18 -13.532 -0.987 2.924 # CT2
+ 8 1 7 0.09 -13.322 -1.993 3.346 # HA2
+ 9 1 7 0.09 -12.778 -0.762 2.139 # HA2
+ 10 1 12 -0.14 -14.934 -0.967 2.313 # CT2
+ 11 1 7 0.09 -15.64 -0.688 3.121 # HA2
+ 12 1 7 0.09 -15.164 -2.002 1.987 # HA2
+ 13 1 26 -0.09 -15.215 0.142 0.911 # S
+ 14 1 14 -0.22 -17.024 0.09 0.941 # CT3
+ 15 1 8 0.09 -17.422 0.459 1.91 # HA3
+ 16 1 8 0.09 -17.38 -0.952 0.798 # HA3
+ 17 1 8 0.09 -17.44 0.73 0.134 # HA3
+ 18 1 9 0.51 -11.981 0.36 4.336 # C
+ 19 1 23 -0.51 -11.557 1.499 4.315 # O
+ 20 2 19 -0.47 -11.236 -0.674 4.615 # NH1
+ 21 2 1 0.31 -11.585 -1.608 4.637 # H
+ 22 2 11 0.07 -9.789 -0.48 4.92 # CT1
+ 23 2 4 0.09 -9.471 0.458 4.489 # HB1
+ 24 2 11 0.14 -9.596 -0.471 6.438 # CT1
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+
+Bond Coeffs # harmonic
+
+ 1 250 1.49 # C CT1
+ 2 250 1.49 # C CT2
+ 3 370 1.345 # C NH1
+ 4 620 1.23 # C O
+ 5 305 1.375 # CA CA
+ 6 305 1.375 # CA CAI
+ 7 230 1.49 # CA CT2
+ 8 350 1.365 # CA CY
+ 9 340 1.08 # CA HP
+ 10 270 1.37 # CA NY
+ 11 334.3 1.411 # CA OH1
+ 12 300 1.36 # CAI CPT
+ 13 340 1.08 # CAI HP
+ 14 200 1.522 # CC CT1
+ 15 200 1.522 # CC CT2
+ 16 200 1.522 # CC CT2A
+ 17 430 1.36 # CC NH2
+ 18 650 1.23 # CC O
+ 19 525 1.26 # CC OC
+ 20 360 1.385 # CPT CPT
+ 21 350 1.43 # CPT CY
+ 22 270 1.37 # CPT NY
+ 23 222.5 1.5 # CT1 CT1
+ 24 222.5 1.538 # CT1 CT2
+ 25 222.5 1.538 # CT1 CT2A
+ 26 222.5 1.538 # CT1 CT3
+ 27 309 1.111 # CT1 HA1
+ 28 330 1.08 # CT1 HB1
+ 29 320 1.43 # CT1 NH1
+ 30 200 1.48 # CT1 NH3
+ 31 428 1.42 # CT1 OH1
+ 32 222.5 1.53 # CT2 CT2
+ 33 222.5 1.53 # CT2 CT2A
+ 34 222.5 1.528 # CT2 CT3
+ 35 375 1.492 # CT2 CY
+ 36 309 1.111 # CT2 HA2
+ 37 330 1.08 # CT2 HB2
+ 38 320 1.43 # CT2 NH1
+ 39 200 1.48 # CT2 NH3
+ 40 198 1.818 # CT2 S
+ 41 309 1.111 # CT2A HA2
+ 42 322 1.111 # CT3 HA3
+ 43 240 1.816 # CT3 S
+ 44 440 0.997 # H NH1
+ 45 480 1 # H NH2
+ 46 537.5 0.976 # H NY
+ 47 545 0.96 # H OH1
+ 48 403 1.04 # HC NH3
+ 49 450 0.9572 # HT OT
+
+Bonds
+
+ 1 48 2 1 # HC NH3
+ 2 48 3 1 # HC NH3
+ 3 48 4 1 # HC NH3
+ 4 24 7 5 # CT1 CT2
+ 5 32 10 7 # CT2 CT2
+ 6 40 13 10 # CT2 S
+ 7 43 14 13 # CT3 S
+ 8 30 1 5 # CT1 NH3
+ 9 1 18 5 # C CT1
+ 10 3 18 20 # C NH1
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+ 12 36 7 8 # CT2 HA2
+ 13 36 7 9 # CT2 HA2
+ 14 36 10 11 # CT2 HA2
+ 15 36 10 12 # CT2 HA2
+ 16 42 14 15 # CT3 HA3
+ 17 42 14 16 # CT3 HA3
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+ 19 4 19 18 # C O
+ 20 23 24 22 # CT1 CT1
+ 21 31 26 24 # CT1 OH1
+ 22 26 28 24 # CT1 CT3
+ 23 44 20 21 # H NH1
+ 24 29 20 22 # CT1 NH1
+ 25 1 32 22 # C CT1
+ 26 3 32 34 # C NH1
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+ 28 27 24 25 # CT1 HA1
+ 29 47 26 27 # H OH1
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+ 31 42 28 30 # CT3 HA3
+ 32 42 28 31 # CT3 HA3
+ 33 4 33 32 # C O
+ 34 24 38 36 # CT1 CT2
+ 35 7 41 38 # CA CT2
+ 36 5 49 41 # CA CA
+ 37 5 44 42 # CA CA
+ 38 5 46 51 # CA CA
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+ 48 9 49 50 # CA HP
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+ 54 5 44 46 # CA CA
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+ 58 32 65 62 # CT2 CT2
+ 59 32 68 65 # CT2 CT2
+ 60 39 71 68 # CT2 NH3
+ 61 44 55 56 # H NH1
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+ 67 36 59 61 # CT2 HA2
+ 68 36 62 63 # CT2 HA2
+ 69 36 62 64 # CT2 HA2
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+ 71 36 65 67 # CT2 HA2
+ 72 36 68 69 # CT2 HA2
+ 73 36 68 70 # CT2 HA2
+ 74 4 76 75 # C O
+ 75 48 71 72 # HC NH3
+ 76 48 71 73 # HC NH3
+ 77 48 71 74 # HC NH3
+ 78 24 81 79 # CT1 CT2
+ 79 24 84 81 # CT1 CT2
+ 80 26 86 84 # CT1 CT3
+ 81 26 90 84 # CT1 CT3
+ 82 44 77 78 # H NH1
+ 83 29 77 79 # CT1 NH1
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+ 91 42 86 88 # CT3 HA3
+ 92 42 86 89 # CT3 HA3
+ 93 42 90 91 # CT3 HA3
+ 94 42 90 92 # CT3 HA3
+ 95 42 90 93 # CT3 HA3
+ 96 4 95 94 # C O
+ 97 23 100 98 # CT1 CT1
+ 98 24 106 100 # CT1 CT2
+ 99 26 102 100 # CT1 CT3
+ 100 34 109 106 # CT2 CT3
+ 101 44 96 97 # H NH1
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+ 110 42 102 104 # CT3 HA3
+ 111 42 102 105 # CT3 HA3
+ 112 42 109 110 # CT3 HA3
+ 113 42 109 111 # CT3 HA3
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+ 117 24 122 119 # CT1 CT2
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+ 119 26 128 122 # CT1 CT3
+ 120 44 115 116 # H NH1
+ 121 29 115 117 # CT1 NH1
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+ 128 42 124 125 # CT3 HA3
+ 129 42 124 126 # CT3 HA3
+ 130 42 124 127 # CT3 HA3
+ 131 42 128 129 # CT3 HA3
+ 132 42 128 130 # CT3 HA3
+ 133 42 128 131 # CT3 HA3
+ 134 4 133 132 # C O
+ 135 24 138 136 # CT1 CT2
+ 136 15 141 138 # CC CT2
+ 137 17 143 141 # CC NH2
+ 138 44 134 135 # H NH1
+ 139 29 134 136 # CT1 NH1
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+ 145 45 143 144 # H NH2
+ 146 45 143 145 # H NH2
+ 147 4 146 147 # C O
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+ 149 44 148 149 # H NH1
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+ 154 37 150 152 # CT2 HB2
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+ 159 32 168 165 # CT2 CT2
+ 160 39 171 168 # CT2 NH3
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+ 167 36 159 161 # CT2 HA2
+ 168 36 162 163 # CT2 HA2
+ 169 36 162 164 # CT2 HA2
+ 170 36 165 166 # CT2 HA2
+ 171 36 165 167 # CT2 HA2
+ 172 36 168 169 # CT2 HA2
+ 173 36 168 170 # CT2 HA2
+ 174 4 176 175 # C O
+ 175 48 171 172 # HC NH3
+ 176 48 171 173 # HC NH3
+ 177 48 171 174 # HC NH3
+ 178 23 181 179 # CT1 CT1
+ 179 31 183 181 # CT1 OH1
+ 180 26 185 181 # CT1 CT3
+ 181 44 177 178 # H NH1
+ 182 29 177 179 # CT1 NH1
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+ 186 27 181 182 # CT1 HA1
+ 187 47 183 184 # H OH1
+ 188 42 185 186 # CT3 HA3
+ 189 42 185 187 # CT3 HA3
+ 190 42 185 188 # CT3 HA3
+ 191 4 190 189 # C O
+ 192 24 195 193 # CT1 CT2
+ 193 24 198 195 # CT1 CT2
+ 194 26 200 198 # CT1 CT3
+ 195 26 204 198 # CT1 CT3
+ 196 44 191 192 # H NH1
+ 197 29 191 193 # CT1 NH1
+ 198 1 208 193 # C CT1
+ 199 3 208 210 # C NH1
+ 200 28 193 194 # CT1 HB1
+ 201 36 195 196 # CT2 HA2
+ 202 36 195 197 # CT2 HA2
+ 203 27 198 199 # CT1 HA1
+ 204 42 200 201 # CT3 HA3
+ 205 42 200 202 # CT3 HA3
+ 206 42 200 203 # CT3 HA3
+ 207 42 204 205 # CT3 HA3
+ 208 42 204 206 # CT3 HA3
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+ 210 4 209 208 # C O
+ 211 24 214 212 # CT1 CT2
+ 212 32 217 214 # CT2 CT2
+ 213 32 220 217 # CT2 CT2
+ 214 32 223 220 # CT2 CT2
+ 215 39 226 223 # CT2 NH3
+ 216 44 210 211 # H NH1
+ 217 29 210 212 # CT1 NH1
+ 218 1 230 212 # C CT1
+ 219 3 230 232 # C NH1
+ 220 28 212 213 # CT1 HB1
+ 221 36 214 215 # CT2 HA2
+ 222 36 214 216 # CT2 HA2
+ 223 36 217 218 # CT2 HA2
+ 224 36 217 219 # CT2 HA2
+ 225 36 220 221 # CT2 HA2
+ 226 36 220 222 # CT2 HA2
+ 227 36 223 224 # CT2 HA2
+ 228 36 223 225 # CT2 HA2
+ 229 4 231 230 # C O
+ 230 48 226 227 # HC NH3
+ 231 48 226 228 # HC NH3
+ 232 48 226 229 # HC NH3
+ 233 44 232 233 # H NH1
+ 234 38 232 234 # CT2 NH1
+ 235 2 237 234 # C CT2
+ 236 3 237 239 # C NH1
+ 237 37 234 235 # CT2 HB2
+ 238 37 234 236 # CT2 HB2
+ 239 4 238 237 # C O
+ 240 25 243 241 # CT1 CT2A
+ 241 33 246 243 # CT2 CT2A
+ 242 15 249 246 # CC CT2
+ 243 19 251 249 # CC OC
+ 244 44 239 240 # H NH1
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+ 246 1 252 241 # C CT1
+ 247 3 252 254 # C NH1
+ 248 28 241 242 # CT1 HB1
+ 249 41 243 244 # CT2A HA2
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+ 1607 49 1973 1975 # HT OT
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+ 1612 49 1982 1983 # HT OT
+ 1613 49 1982 1984 # HT OT
+ 1614 49 1985 1986 # HT OT
+ 1615 49 1985 1987 # HT OT
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+ 1617 49 1988 1990 # HT OT
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+ 1620 49 1994 1995 # HT OT
+ 1621 49 1994 1996 # HT OT
+ 1622 49 1997 1998 # HT OT
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+ 1629 49 2007 2009 # HT OT
+ 1630 49 2010 2011 # HT OT
+ 1631 49 2010 2012 # HT OT
+ 1632 49 2013 2014 # HT OT
+ 1633 49 2013 2015 # HT OT
+ 1634 49 2016 2017 # HT OT
+ 1635 49 2016 2018 # HT OT
+ 1636 49 2019 2020 # HT OT
+ 1637 49 2019 2021 # HT OT
+ 1638 49 2022 2023 # HT OT
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+ 2010 49 2582 2583 # HT OT
+ 2011 49 2582 2584 # HT OT
+ 2012 49 2585 2586 # HT OT
+ 2013 49 2585 2587 # HT OT
+ 2014 49 2588 2589 # HT OT
+ 2015 49 2588 2590 # HT OT
+ 2016 49 2591 2592 # HT OT
+ 2017 49 2591 2593 # HT OT
+ 2018 49 2594 2595 # HT OT
+ 2019 49 2594 2596 # HT OT
+ 2020 49 2597 2598 # HT OT
+ 2021 49 2597 2599 # HT OT
+ 2022 49 2600 2601 # HT OT
+ 2023 49 2600 2602 # HT OT
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+ 2176 49 2831 2832 # HT OT
+ 2177 49 2831 2833 # HT OT
+
+Angle Coeffs # charmm
+
+ 1 52 108 0 0 # C CT1 CT1
+ 2 52 108 0 0 # C CT1 CT2
+ 3 52 108 0 0 # C CT1 CT2A
+ 4 52 108 0 0 # C CT1 CT3
+ 5 50 109.5 0 0 # C CT1 HB1
+ 6 50 107 0 0 # C CT1 NH1
+ 7 43.7 110 0 0 # C CT1 NH3
+ 8 50 109.5 0 0 # C CT2 HB2
+ 9 50 107 0 0 # C CT2 NH1
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+
+Angles
+
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+ 1980 112 2143 2142 2144 # HT OT HT
+ 1981 112 2146 2145 2147 # HT OT HT
+ 1982 112 2149 2148 2150 # HT OT HT
+ 1983 112 2152 2151 2153 # HT OT HT
+ 1984 112 2155 2154 2156 # HT OT HT
+ 1985 112 2158 2157 2159 # HT OT HT
+ 1986 112 2161 2160 2162 # HT OT HT
+ 1987 112 2164 2163 2165 # HT OT HT
+ 1988 112 2167 2166 2168 # HT OT HT
+ 1989 112 2170 2169 2171 # HT OT HT
+ 1990 112 2173 2172 2174 # HT OT HT
+ 1991 112 2176 2175 2177 # HT OT HT
+ 1992 112 2179 2178 2180 # HT OT HT
+ 1993 112 2182 2181 2183 # HT OT HT
+ 1994 112 2185 2184 2186 # HT OT HT
+ 1995 112 2188 2187 2189 # HT OT HT
+ 1996 112 2191 2190 2192 # HT OT HT
+ 1997 112 2194 2193 2195 # HT OT HT
+ 1998 112 2197 2196 2198 # HT OT HT
+ 1999 112 2200 2199 2201 # HT OT HT
+ 2000 112 2203 2202 2204 # HT OT HT
+ 2001 112 2206 2205 2207 # HT OT HT
+ 2002 112 2209 2208 2210 # HT OT HT
+ 2003 112 2212 2211 2213 # HT OT HT
+ 2004 112 2215 2214 2216 # HT OT HT
+ 2005 112 2218 2217 2219 # HT OT HT
+ 2006 112 2221 2220 2222 # HT OT HT
+ 2007 112 2224 2223 2225 # HT OT HT
+ 2008 112 2227 2226 2228 # HT OT HT
+ 2009 112 2230 2229 2231 # HT OT HT
+ 2010 112 2233 2232 2234 # HT OT HT
+ 2011 112 2236 2235 2237 # HT OT HT
+ 2012 112 2239 2238 2240 # HT OT HT
+ 2013 112 2242 2241 2243 # HT OT HT
+ 2014 112 2245 2244 2246 # HT OT HT
+ 2015 112 2248 2247 2249 # HT OT HT
+ 2016 112 2251 2250 2252 # HT OT HT
+ 2017 112 2254 2253 2255 # HT OT HT
+ 2018 112 2257 2256 2258 # HT OT HT
+ 2019 112 2260 2259 2261 # HT OT HT
+ 2020 112 2263 2262 2264 # HT OT HT
+ 2021 112 2266 2265 2267 # HT OT HT
+ 2022 112 2269 2268 2270 # HT OT HT
+ 2023 112 2272 2271 2273 # HT OT HT
+ 2024 112 2275 2274 2276 # HT OT HT
+ 2025 112 2278 2277 2279 # HT OT HT
+ 2026 112 2281 2280 2282 # HT OT HT
+ 2027 112 2284 2283 2285 # HT OT HT
+ 2028 112 2287 2286 2288 # HT OT HT
+ 2029 112 2290 2289 2291 # HT OT HT
+ 2030 112 2293 2292 2294 # HT OT HT
+ 2031 112 2296 2295 2297 # HT OT HT
+ 2032 112 2299 2298 2300 # HT OT HT
+ 2033 112 2302 2301 2303 # HT OT HT
+ 2034 112 2305 2304 2306 # HT OT HT
+ 2035 112 2308 2307 2309 # HT OT HT
+ 2036 112 2311 2310 2312 # HT OT HT
+ 2037 112 2314 2313 2315 # HT OT HT
+ 2038 112 2317 2316 2318 # HT OT HT
+ 2039 112 2320 2319 2321 # HT OT HT
+ 2040 112 2323 2322 2324 # HT OT HT
+ 2041 112 2326 2325 2327 # HT OT HT
+ 2042 112 2329 2328 2330 # HT OT HT
+ 2043 112 2332 2331 2333 # HT OT HT
+ 2044 112 2335 2334 2336 # HT OT HT
+ 2045 112 2338 2337 2339 # HT OT HT
+ 2046 112 2341 2340 2342 # HT OT HT
+ 2047 112 2344 2343 2345 # HT OT HT
+ 2048 112 2347 2346 2348 # HT OT HT
+ 2049 112 2350 2349 2351 # HT OT HT
+ 2050 112 2353 2352 2354 # HT OT HT
+ 2051 112 2356 2355 2357 # HT OT HT
+ 2052 112 2359 2358 2360 # HT OT HT
+ 2053 112 2362 2361 2363 # HT OT HT
+ 2054 112 2366 2365 2367 # HT OT HT
+ 2055 112 2369 2368 2370 # HT OT HT
+ 2056 112 2372 2371 2373 # HT OT HT
+ 2057 112 2375 2374 2376 # HT OT HT
+ 2058 112 2378 2377 2379 # HT OT HT
+ 2059 112 2381 2380 2382 # HT OT HT
+ 2060 112 2384 2383 2385 # HT OT HT
+ 2061 112 2387 2386 2388 # HT OT HT
+ 2062 112 2390 2389 2391 # HT OT HT
+ 2063 112 2393 2392 2394 # HT OT HT
+ 2064 112 2396 2395 2397 # HT OT HT
+ 2065 112 2399 2398 2400 # HT OT HT
+ 2066 112 2402 2401 2403 # HT OT HT
+ 2067 112 2405 2404 2406 # HT OT HT
+ 2068 112 2408 2407 2409 # HT OT HT
+ 2069 112 2411 2410 2412 # HT OT HT
+ 2070 112 2414 2413 2415 # HT OT HT
+ 2071 112 2417 2416 2418 # HT OT HT
+ 2072 112 2420 2419 2421 # HT OT HT
+ 2073 112 2423 2422 2424 # HT OT HT
+ 2074 112 2426 2425 2427 # HT OT HT
+ 2075 112 2429 2428 2430 # HT OT HT
+ 2076 112 2432 2431 2433 # HT OT HT
+ 2077 112 2435 2434 2436 # HT OT HT
+ 2078 112 2438 2437 2439 # HT OT HT
+ 2079 112 2441 2440 2442 # HT OT HT
+ 2080 112 2444 2443 2445 # HT OT HT
+ 2081 112 2447 2446 2448 # HT OT HT
+ 2082 112 2450 2449 2451 # HT OT HT
+ 2083 112 2453 2452 2454 # HT OT HT
+ 2084 112 2456 2455 2457 # HT OT HT
+ 2085 112 2459 2458 2460 # HT OT HT
+ 2086 112 2462 2461 2463 # HT OT HT
+ 2087 112 2465 2464 2466 # HT OT HT
+ 2088 112 2468 2467 2469 # HT OT HT
+ 2089 112 2471 2470 2472 # HT OT HT
+ 2090 112 2474 2473 2475 # HT OT HT
+ 2091 112 2477 2476 2478 # HT OT HT
+ 2092 112 2480 2479 2481 # HT OT HT
+ 2093 112 2483 2482 2484 # HT OT HT
+ 2094 112 2486 2485 2487 # HT OT HT
+ 2095 112 2489 2488 2490 # HT OT HT
+ 2096 112 2492 2491 2493 # HT OT HT
+ 2097 112 2495 2494 2496 # HT OT HT
+ 2098 112 2499 2498 2500 # HT OT HT
+ 2099 112 2502 2501 2503 # HT OT HT
+ 2100 112 2505 2504 2506 # HT OT HT
+ 2101 112 2508 2507 2509 # HT OT HT
+ 2102 112 2511 2510 2512 # HT OT HT
+ 2103 112 2514 2513 2515 # HT OT HT
+ 2104 112 2517 2516 2518 # HT OT HT
+ 2105 112 2520 2519 2521 # HT OT HT
+ 2106 112 2523 2522 2524 # HT OT HT
+ 2107 112 2526 2525 2527 # HT OT HT
+ 2108 112 2529 2528 2530 # HT OT HT
+ 2109 112 2532 2531 2533 # HT OT HT
+ 2110 112 2535 2534 2536 # HT OT HT
+ 2111 112 2538 2537 2539 # HT OT HT
+ 2112 112 2541 2540 2542 # HT OT HT
+ 2113 112 2544 2543 2545 # HT OT HT
+ 2114 112 2547 2546 2548 # HT OT HT
+ 2115 112 2550 2549 2551 # HT OT HT
+ 2116 112 2553 2552 2554 # HT OT HT
+ 2117 112 2556 2555 2557 # HT OT HT
+ 2118 112 2559 2558 2560 # HT OT HT
+ 2119 112 2562 2561 2563 # HT OT HT
+ 2120 112 2565 2564 2566 # HT OT HT
+ 2121 112 2568 2567 2569 # HT OT HT
+ 2122 112 2571 2570 2572 # HT OT HT
+ 2123 112 2574 2573 2575 # HT OT HT
+ 2124 112 2577 2576 2578 # HT OT HT
+ 2125 112 2580 2579 2581 # HT OT HT
+ 2126 112 2583 2582 2584 # HT OT HT
+ 2127 112 2586 2585 2587 # HT OT HT
+ 2128 112 2589 2588 2590 # HT OT HT
+ 2129 112 2592 2591 2593 # HT OT HT
+ 2130 112 2595 2594 2596 # HT OT HT
+ 2131 112 2598 2597 2599 # HT OT HT
+ 2132 112 2601 2600 2602 # HT OT HT
+ 2133 112 2604 2603 2605 # HT OT HT
+ 2134 112 2607 2606 2608 # HT OT HT
+ 2135 112 2610 2609 2611 # HT OT HT
+ 2136 112 2613 2612 2614 # HT OT HT
+ 2137 112 2616 2615 2617 # HT OT HT
+ 2138 112 2619 2618 2620 # HT OT HT
+ 2139 112 2622 2621 2623 # HT OT HT
+ 2140 112 2625 2624 2626 # HT OT HT
+ 2141 112 2628 2627 2629 # HT OT HT
+ 2142 112 2631 2630 2632 # HT OT HT
+ 2143 112 2634 2633 2635 # HT OT HT
+ 2144 112 2637 2636 2638 # HT OT HT
+ 2145 112 2640 2639 2641 # HT OT HT
+ 2146 112 2643 2642 2644 # HT OT HT
+ 2147 112 2646 2645 2647 # HT OT HT
+ 2148 112 2649 2648 2650 # HT OT HT
+ 2149 112 2652 2651 2653 # HT OT HT
+ 2150 112 2655 2654 2656 # HT OT HT
+ 2151 112 2658 2657 2659 # HT OT HT
+ 2152 112 2661 2660 2662 # HT OT HT
+ 2153 112 2664 2663 2665 # HT OT HT
+ 2154 112 2667 2666 2668 # HT OT HT
+ 2155 112 2670 2669 2671 # HT OT HT
+ 2156 112 2673 2672 2674 # HT OT HT
+ 2157 112 2676 2675 2677 # HT OT HT
+ 2158 112 2679 2678 2680 # HT OT HT
+ 2159 112 2682 2681 2683 # HT OT HT
+ 2160 112 2685 2684 2686 # HT OT HT
+ 2161 112 2688 2687 2689 # HT OT HT
+ 2162 112 2691 2690 2692 # HT OT HT
+ 2163 112 2694 2693 2695 # HT OT HT
+ 2164 112 2697 2696 2698 # HT OT HT
+ 2165 112 2700 2699 2701 # HT OT HT
+ 2166 112 2703 2702 2704 # HT OT HT
+ 2167 112 2706 2705 2707 # HT OT HT
+ 2168 112 2709 2708 2710 # HT OT HT
+ 2169 112 2712 2711 2713 # HT OT HT
+ 2170 112 2715 2714 2716 # HT OT HT
+ 2171 112 2718 2717 2719 # HT OT HT
+ 2172 112 2721 2720 2722 # HT OT HT
+ 2173 112 2724 2723 2725 # HT OT HT
+ 2174 112 2727 2726 2728 # HT OT HT
+ 2175 112 2730 2729 2731 # HT OT HT
+ 2176 112 2733 2732 2734 # HT OT HT
+ 2177 112 2736 2735 2737 # HT OT HT
+ 2178 112 2739 2738 2740 # HT OT HT
+ 2179 112 2742 2741 2743 # HT OT HT
+ 2180 112 2745 2744 2746 # HT OT HT
+ 2181 112 2748 2747 2749 # HT OT HT
+ 2182 112 2751 2750 2752 # HT OT HT
+ 2183 112 2754 2753 2755 # HT OT HT
+ 2184 112 2757 2756 2758 # HT OT HT
+ 2185 112 2760 2759 2761 # HT OT HT
+ 2186 112 2763 2762 2764 # HT OT HT
+ 2187 112 2766 2765 2767 # HT OT HT
+ 2188 112 2769 2768 2770 # HT OT HT
+ 2189 112 2772 2771 2773 # HT OT HT
+ 2190 112 2775 2774 2776 # HT OT HT
+ 2191 112 2778 2777 2779 # HT OT HT
+ 2192 112 2781 2780 2782 # HT OT HT
+ 2193 112 2784 2783 2785 # HT OT HT
+ 2194 112 2787 2786 2788 # HT OT HT
+ 2195 112 2790 2789 2791 # HT OT HT
+ 2196 112 2793 2792 2794 # HT OT HT
+ 2197 112 2796 2795 2797 # HT OT HT
+ 2198 112 2799 2798 2800 # HT OT HT
+ 2199 112 2802 2801 2803 # HT OT HT
+ 2200 112 2805 2804 2806 # HT OT HT
+ 2201 112 2808 2807 2809 # HT OT HT
+ 2202 112 2811 2810 2812 # HT OT HT
+ 2203 112 2814 2813 2815 # HT OT HT
+ 2204 112 2817 2816 2818 # HT OT HT
+ 2205 112 2820 2819 2821 # HT OT HT
+ 2206 112 2823 2822 2824 # HT OT HT
+ 2207 112 2826 2825 2827 # HT OT HT
+ 2208 112 2829 2828 2830 # HT OT HT
+ 2209 112 2832 2831 2833 # HT OT HT
+
+Dihedral Coeffs # charmm
+
+ 1 0.1 1 180 1 # C CT1 CT1 CT2
+ 2 0.52 2 180 0 # C CT1 CT1 CT2
+ 3 0.29 3 180 0 # C CT1 CT1 CT2
+ 4 0.14 1 180 1 # C CT1 CT1 CT3
+ 5 0.26 2 180 0 # C CT1 CT1 CT3
+ 6 0.33 3 180 0 # C CT1 CT1 CT3
+ 7 0.2 3 0 1 # C CT1 CT1 HA1
+ 8 0.79 1 180 1 # C CT1 CT1 OH1
+ 9 0.39 2 180 0 # C CT1 CT1 OH1
+ 10 0.99 3 180 0 # C CT1 CT1 OH1
+ 11 1.28 1 180 1 # C CT1 CT2 CA
+ 12 0.94 2 180 0 # C CT1 CT2 CA
+ 13 1.57 3 180 0 # C CT1 CT2 CA
+ 14 1.41 1 180 1 # C CT1 CT2 CC
+ 15 1.29 2 180 0 # C CT1 CT2 CC
+ 16 0.59 3 180 0 # C CT1 CT2 CC
+ 17 0.32 1 180 1 # C CT1 CT2 CT1
+ 18 0.61 2 180 0 # C CT1 CT2 CT1
+ 19 0.72 3 180 0 # C CT1 CT2 CT1
+ 20 0.35 1 180 1 # C CT1 CT2 CT2
+ 21 0.42 2 180 0 # C CT1 CT2 CT2
+ 22 1.91 3 180 0 # C CT1 CT2 CT2
+ 23 1.09 1 180 1 # C CT1 CT2 CY
+ 24 0.5 2 180 0 # C CT1 CT2 CY
+ 25 1.17 3 180 0 # C CT1 CT2 CY
+ 26 0.2 3 0 1 # C CT1 CT2 HA2
+ 27 1.61 1 180 1 # C CT1 CT2A CC
+ 28 1.29 2 180 0 # C CT1 CT2A CC
+ 29 0.59 3 180 0 # C CT1 CT2A CC
+ 30 0.11 1 0 1 # C CT1 CT2A CT2
+ 31 0.98 2 180 0 # C CT1 CT2A CT2
+ 32 1.6 3 180 0 # C CT1 CT2A CT2
+ 33 0.2 3 0 1 # C CT1 CT2A HA2
+ 34 0.2 3 0 1 # C CT1 CT3 HA3
+ 35 0.2 1 180 1 # C CT1 NH1 C
+ 36 0 1 0 1 # C CT1 NH1 H
+ 37 0.1 3 0 1 # C CT1 NH3 HC
+ 38 0.2 1 180 1 # C CT2 NH1 C
+ 39 0 1 0 1 # C CT2 NH1 H
+ 40 0.2 1 180 1 # C NH1 CT1 CC
+ 41 1.8 1 0 1 # C NH1 CT1 CT1
+ 42 1.8 1 0 1 # C NH1 CT1 CT2
+ 43 1.8 1 0 1 # C NH1 CT1 CT2A
+ 44 1.8 1 0 1 # C NH1 CT1 CT3
+ 45 0 1 0 1 # C NH1 CT1 HB1
+ 46 0 1 0 1 # C NH1 CT2 HB2
+ 47 3.1 2 180 0.5 # CA CA CA CA
+ 48 3.1 2 180 1 # CA CA CA CT2
+ 49 4.2 2 180 1 # CA CA CA HP
+ 50 3.1 2 180 1 # CA CA CA OH1
+ 51 3 2 180 0.5 # CA CA CAI CPT
+ 52 4.2 2 180 1 # CA CA CAI HP
+ 53 1.07 1 0 1 # CA CA CT2 CT1
+ 54 0.24 2 180 0 # CA CA CT2 CT1
+ 55 0.17 3 180 0 # CA CA CT2 CT1
+ 56 0 6 0 1 # CA CA CT2 HA2
+ 57 0.99 2 180 1 # CA CA OH1 H
+ 58 3 2 180 0.5 # CA CAI CPT CPT
+ 59 4 2 180 1 # CA CAI CPT CY
+ 60 3 2 180 1 # CA CAI CPT NY
+ 61 0.2 3 0 1 # CA CT2 CT1 HB1
+ 62 0.52 1 180 1 # CA CT2 CT1 NH1
+ 63 0.62 2 180 0 # CA CT2 CT1 NH1
+ 64 1.58 3 0 0 # CA CT2 CT1 NH1
+ 65 3 2 180 1 # CA CY CPT CAI
+ 66 5 2 180 0 # CA CY CPT CPT
+ 67 0.03 1 0 1 # CA CY CT2 CT1
+ 68 0.55 2 0 0 # CA CY CT2 CT1
+ 69 0.39 3 180 0 # CA CY CT2 CT1
+ 70 0.01 3 0 1 # CA CY CT2 HA2
+ 71 3 2 180 1 # CA NY CPT CAI
+ 72 6.5 2 180 0 # CA NY CPT CPT
+ 73 3.1 2 180 0.5 # CAI CA CA CAI
+ 74 4.2 2 180 1 # CAI CA CA HP
+ 75 3 2 180 0.5 # CAI CPT CPT CAI
+ 76 4 2 180 1 # CAI CPT CPT CY
+ 77 4 2 180 1 # CAI CPT CPT NY
+ 78 2.5 2 180 1 # CAI CPT CY CT2
+ 79 0.2 2 180 1 # CAI CPT NY H
+ 80 1.6 3 180 1 # CC CT1 CT2A CT2
+ 81 0.2 3 0 1 # CC CT1 CT2A HA2
+ 82 0 1 0 1 # CC CT1 NH1 H
+ 83 0.2 3 0 1 # CC CT2 CT1 HB1
+ 84 0.28 1 180 1 # CC CT2 CT1 NH1
+ 85 0.5 2 180 0 # CC CT2 CT1 NH1
+ 86 0.38 3 0 0 # CC CT2 CT1 NH1
+ 87 1.84 1 180 1 # CC CT2 CT2 CT1
+ 88 0.84 2 180 0 # CC CT2 CT2 CT1
+ 89 0.39 3 180 0 # CC CT2 CT2 CT1
+ 90 0.19 3 0 1 # CC CT2 CT2 HA2
+ 91 0 1 180 1 # CC CT2 CT2A CT1
+ 92 0.38 2 180 0 # CC CT2 CT2A CT1
+ 93 0.59 3 180 0 # CC CT2 CT2A CT1
+ 94 0.19 3 0 1 # CC CT2 CT2A HA2
+ 95 0.2 3 0 1 # CC CT2A CT1 HB1
+ 96 0.68 1 180 1 # CC CT2A CT1 NH1
+ 97 0.1 2 180 0 # CC CT2A CT1 NH1
+ 98 0.38 3 0 0 # CC CT2A CT1 NH1
+ 99 3 2 180 1 # CPT CAI CA HP
+ 100 3 2 180 1 # CPT CPT CAI HP
+ 101 3 2 180 1 # CPT CPT CY CT2
+ 102 0.85 2 180 1 # CPT CPT NY H
+ 103 2.8 2 180 1 # CPT CY CA HP
+ 104 5 2 180 0 # CPT CY CA NY
+ 105 0.36 1 180 1 # CPT CY CT2 CT1
+ 106 0.05 2 0 0 # CPT CY CT2 CT1
+ 107 0.19 3 180 0 # CPT CY CT2 CT1
+ 108 0.2 3 0 1 # CPT CY CT2 HA2
+ 109 6 2 180 0 # CPT NY CA CY
+ 110 2.6 2 180 1 # CPT NY CA HP
+ 111 1.6 1 0 1 # CT1 C NH1 CT1
+ 112 2.5 2 180 0 # CT1 C NH1 CT1
+ 113 1.6 1 0 1 # CT1 C NH1 CT2
+ 114 2.5 2 180 0 # CT1 C NH1 CT2
+ 115 2.5 2 180 1 # CT1 C NH1 H
+ 116 0 1 0 1 # CT1 CT1 C NH1
+ 117 1.4 1 0 1 # CT1 CT1 C O
+ 118 0.38 1 180 1 # CT1 CT1 CT2 CT3
+ 119 0.13 2 180 0 # CT1 CT1 CT2 CT3
+ 120 0.29 3 180 0 # CT1 CT1 CT2 CT3
+ 121 0.2 3 0 1 # CT1 CT1 CT2 HA2
+ 122 0.2 3 0 1 # CT1 CT1 CT3 HA3
+ 123 0 1 0 1 # CT1 CT1 NH1 H
+ 124 0.18 1 0 1 # CT1 CT1 OH1 H
+ 125 0.06 2 0 0 # CT1 CT1 OH1 H
+ 126 0.25 3 0 0 # CT1 CT1 OH1 H
+ 127 0.62 1 180 1 # CT1 CT2 CC NH2
+ 128 0.66 2 180 0 # CT1 CT2 CC NH2
+ 129 0.72 3 180 0 # CT1 CT2 CC NH2
+ 130 0.42 1 180 1 # CT1 CT2 CC O
+ 131 0.15 2 180 0 # CT1 CT2 CC O
+ 132 0.95 3 180 0 # CT1 CT2 CC O
+ 133 0.05 1 0 1 # CT1 CT2 CT1 CT3
+ 134 0.1 2 180 0 # CT1 CT2 CT1 CT3
+ 135 0.01 3 180 0 # CT1 CT2 CT1 CT3
+ 136 0.2 3 0 1 # CT1 CT2 CT1 HA1
+ 137 0.2 3 0 1 # CT1 CT2 CT1 HB1
+ 138 0.48 1 180 1 # CT1 CT2 CT1 NH1
+ 139 0.42 2 180 0 # CT1 CT2 CT1 NH1
+ 140 0.65 3 0 0 # CT1 CT2 CT1 NH1
+ 141 0.63 1 180 1 # CT1 CT2 CT2 CT2
+ 142 0.01 2 0 0 # CT1 CT2 CT2 CT2
+ 143 0.15 3 0 0 # CT1 CT2 CT2 CT2
+ 144 0.19 3 0 1 # CT1 CT2 CT2 HA2
+ 145 0.14 1 180 1 # CT1 CT2 CT2 S
+ 146 0.54 2 0 0 # CT1 CT2 CT2 S
+ 147 0.69 3 0 0 # CT1 CT2 CT2 S
+ 148 0.16 3 0 1 # CT1 CT2 CT3 HA3
+ 149 0.84 1 0 1 # CT1 CT2A CC OC
+ 150 0.98 2 180 0 # CT1 CT2A CC OC
+ 151 1.46 3 0 0 # CT1 CT2A CC OC
+ 152 0.19 3 0 1 # CT1 CT2A CT2 HA2
+ 153 1.6 1 0 1 # CT1 NH1 C CT2
+ 154 2.5 2 180 0 # CT1 NH1 C CT2
+ 155 2.5 2 180 1 # CT1 NH1 C O
+ 156 2.5 2 180 1 # CT2 C NH1 H
+ 157 4.2 2 180 1 # CT2 CA CA HP
+ 158 1.4 2 180 1 # CT2 CC NH2 H
+ 159 0 1 0 1 # CT2 CT1 C NH1
+ 160 1.4 1 0 1 # CT2 CT1 C O
+ 161 0.2 3 0 1 # CT2 CT1 CT1 HB1
+ 162 0.12 1 180 1 # CT2 CT1 CT1 NH1
+ 163 0.36 2 180 0 # CT2 CT1 CT1 NH1
+ 164 0.41 3 0 0 # CT2 CT1 CT1 NH1
+ 165 0.2 3 0 1 # CT2 CT1 CT3 HA3
+ 166 0 1 0 1 # CT2 CT1 NH1 H
+ 167 0.1 3 0 1 # CT2 CT1 NH3 HC
+ 168 0.05 6 180 1 # CT2 CT2 CC NH2
+ 169 0.05 6 180 1 # CT2 CT2 CC O
+ 170 0.2 3 0 1 # CT2 CT2 CT1 HB1
+ 171 0.88 1 180 1 # CT2 CT2 CT1 NH1
+ 172 0 2 180 0 # CT2 CT2 CT1 NH1
+ 173 1.9 3 0 0 # CT2 CT2 CT1 NH1
+ 174 0.2 3 0 1 # CT2 CT2 CT1 NH3
+ 175 0.1 2 180 1 # CT2 CT2 CT2 CT2
+ 176 0.15 4 0 0 # CT2 CT2 CT2 CT2
+ 177 0.1 6 180 0 # CT2 CT2 CT2 CT2
+ 178 0.19 3 0 1 # CT2 CT2 CT2 HA2
+ 179 0.19 3 0 1 # CT2 CT2 CT2 NH3
+ 180 0.1 3 0 1 # CT2 CT2 NH3 HC
+ 181 0.24 1 180 1 # CT2 CT2 S CT3
+ 182 0.37 3 0 0 # CT2 CT2 S CT3
+ 183 0.2 3 0 1 # CT2 CT2A CT1 HB1
+ 184 0.3 1 0 1 # CT2 CT2A CT1 NH1
+ 185 0.35 2 0 0 # CT2 CT2A CT1 NH1
+ 186 1.76 3 0 0 # CT2 CT2A CT1 NH1
+ 187 1.2 2 180 1 # CT2 CY CA HP
+ 188 2.5 2 180 1 # CT2 CY CA NY
+ 189 2.5 2 180 1 # CT2 NH1 C O
+ 190 0.28 3 0 1 # CT2 S CT3 HA3
+ 191 0 1 0 1 # CT2A CT1 C NH1
+ 192 1.4 1 0 1 # CT2A CT1 C O
+ 193 0.05 6 180 1 # CT2A CT1 CC OC
+ 194 0 1 0 1 # CT2A CT1 NH1 H
+ 195 0.05 6 180 1 # CT2A CT2 CC OC
+ 196 0 1 0 1 # CT3 CT1 C NH1
+ 197 1.4 1 0 1 # CT3 CT1 C O
+ 198 0.2 3 0 1 # CT3 CT1 CT1 HB1
+ 199 0.18 1 0 1 # CT3 CT1 CT1 NH1
+ 200 0.06 2 0 0 # CT3 CT1 CT1 NH1
+ 201 0.59 3 0 0 # CT3 CT1 CT1 NH1
+ 202 0.2 3 0 1 # CT3 CT1 CT2 CT3
+ 203 0.2 3 0 1 # CT3 CT1 CT2 HA2
+ 204 0.2 3 0 1 # CT3 CT1 CT3 HA3
+ 205 0 1 0 1 # CT3 CT1 NH1 H
+ 206 1.33 1 0 1 # CT3 CT1 OH1 H
+ 207 0.18 2 0 0 # CT3 CT1 OH1 H
+ 208 0.32 3 0 0 # CT3 CT1 OH1 H
+ 209 0.2 3 0 1 # CT3 CT2 CT1 HA1
+ 210 0.28 3 0 1 # CT3 S CT2 HA2
+ 211 0.05 2 180 1 # CY CA NY H
+ 212 4 2 180 1 # CY CPT CAI HP
+ 213 6.5 2 180 0 # CY CPT CPT NY
+ 214 0.2 3 0 1 # CY CT2 CT1 HB1
+ 215 0.29 1 180 1 # CY CT2 CT1 NH1
+ 216 0.66 2 180 0 # CY CT2 CT1 NH1
+ 217 1.17 3 0 0 # CY CT2 CT1 NH1
+ 218 2.5 2 180 1 # H NH1 C O
+ 219 0 1 0 1 # H NH1 CT1 HB1
+ 220 0 1 0 1 # H NH1 CT2 HB2
+ 221 1.4 2 180 1 # H NH2 CC O
+ 222 0.4 2 180 1 # H NY CA HP
+ 223 0.14 3 0 1 # H OH1 CT1 HA1
+ 224 0.2 3 0 1 # HA1 CT1 CT1 HB1
+ 225 0.2 3 0 1 # HA1 CT1 CT1 NH1
+ 226 0.2 3 0 1 # HA1 CT1 CT2 HA2
+ 227 0.2 3 0 1 # HA1 CT1 CT3 HA3
+ 228 0 3 180 1 # HA2 CT2 CC NH2
+ 229 0 3 180 1 # HA2 CT2 CC O
+ 230 0.05 6 180 1 # HA2 CT2 CC OC
+ 231 0.2 3 0 1 # HA2 CT2 CT1 HB1
+ 232 0.2 3 0 1 # HA2 CT2 CT1 NH1
+ 233 0.2 3 0 1 # HA2 CT2 CT1 NH3
+ 234 0.19 3 0 1 # HA2 CT2 CT2 HA2
+ 235 0.19 3 0 1 # HA2 CT2 CT2 NH3
+ 236 0.01 3 0 1 # HA2 CT2 CT2 S
+ 237 0.19 3 0 1 # HA2 CT2 CT2A HA2
+ 238 0.16 3 0 1 # HA2 CT2 CT3 HA3
+ 239 0.1 3 0 1 # HA2 CT2 NH3 HC
+ 240 0.05 6 180 1 # HA2 CT2A CC OC
+ 241 0.2 3 0 1 # HA2 CT2A CT1 HB1
+ 242 0.2 3 0 1 # HA2 CT2A CT1 NH1
+ 243 0.2 3 0 1 # HA3 CT3 CT1 HB1
+ 244 0.2 3 0 1 # HA3 CT3 CT1 NH1
+ 245 0.2 3 0 1 # HA3 CT3 CT1 OH1
+ 246 0 1 0 1 # HB1 CT1 C NH1
+ 247 0 1 0 1 # HB1 CT1 C O
+ 248 0.05 6 180 1 # HB1 CT1 CC OC
+ 249 0.2 3 0 1 # HB1 CT1 CT1 OH1
+ 250 0.1 3 0 1 # HB1 CT1 NH3 HC
+ 251 0 1 0 1 # HB2 CT2 C NH1
+ 252 0 1 0 1 # HB2 CT2 C O
+ 253 2.4 2 180 1 # HP CA CA HP
+ 254 4.2 2 180 1 # HP CA CA OH1
+ 255 2.4 2 180 1 # HP CA CAI HP
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+Dihedrals
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+ 2611 204 818 816 814 820 # CT3 CT1 CT3 HA3
+ 2612 204 819 816 814 820 # CT3 CT1 CT3 HA3
+ 2613 4 820 814 812 824 # C CT1 CT1 CT3
+ 2614 5 820 814 812 824 # C CT1 CT1 CT3
+ 2615 6 820 814 812 824 # C CT1 CT1 CT3
+ 2616 45 824 826 828 829 # C NH1 CT1 HB1
+ 2617 41 824 826 828 830 # C NH1 CT1 CT1
+ 2618 35 824 826 828 838 # C CT1 NH1 C
+ 2619 218 825 824 826 827 # H NH1 C O
+ 2620 155 825 824 826 828 # CT1 NH1 C O
+ 2621 225 826 828 830 831 # HA1 CT1 CT1 NH1
+ 2622 262 826 828 830 832 # NH1 CT1 CT1 OH1
+ 2623 263 826 828 830 832 # NH1 CT1 CT1 OH1
+ 2624 264 826 828 830 832 # NH1 CT1 CT1 OH1
+ 2625 199 826 828 830 834 # CT3 CT1 CT1 NH1
+ 2626 200 826 828 830 834 # CT3 CT1 CT1 NH1
+ 2627 201 826 828 830 834 # CT3 CT1 CT1 NH1
+ 2628 260 826 828 838 839 # NH1 CT1 C O
+ 2629 257 826 828 838 840 # NH1 C CT1 NH1
+ 2630 219 827 826 828 829 # H NH1 CT1 HB1
+ 2631 123 827 826 828 830 # CT1 CT1 NH1 H
+ 2632 36 827 826 828 838 # C CT1 NH1 H
+ 2633 124 828 830 832 833 # CT1 CT1 OH1 H
+ 2634 125 828 830 832 833 # CT1 CT1 OH1 H
+ 2635 126 828 830 832 833 # CT1 CT1 OH1 H
+ 2636 122 828 830 834 835 # CT1 CT1 CT3 HA3
+ 2637 122 828 830 834 836 # CT1 CT1 CT3 HA3
+ 2638 122 828 830 834 837 # CT1 CT1 CT3 HA3
+ 2639 115 828 838 840 841 # CT1 C NH1 H
+ 2640 111 828 838 840 842 # CT1 C NH1 CT1
+ 2641 112 828 838 840 842 # CT1 C NH1 CT1
+ 2642 224 829 828 830 831 # HA1 CT1 CT1 HB1
+ 2643 249 829 828 830 832 # HB1 CT1 CT1 OH1
+ 2644 198 829 828 830 834 # CT3 CT1 CT1 HB1
+ 2645 247 829 828 838 839 # HB1 CT1 C O
+ 2646 246 829 828 838 840 # HB1 CT1 C NH1
+ 2647 117 830 828 838 839 # CT1 CT1 C O
+ 2648 116 830 828 838 840 # CT1 CT1 C NH1
+ 2649 7 831 830 828 838 # C CT1 CT1 HA1
+ 2650 223 831 830 832 833 # H OH1 CT1 HA1
+ 2651 227 831 830 834 835 # HA1 CT1 CT3 HA3
+ 2652 227 831 830 834 836 # HA1 CT1 CT3 HA3
+ 2653 227 831 830 834 837 # HA1 CT1 CT3 HA3
+ 2654 8 832 830 828 838 # C CT1 CT1 OH1
+ 2655 9 832 830 828 838 # C CT1 CT1 OH1
+ 2656 10 832 830 828 838 # C CT1 CT1 OH1
+ 2657 245 832 830 834 835 # HA3 CT3 CT1 OH1
+ 2658 245 832 830 834 836 # HA3 CT3 CT1 OH1
+ 2659 245 832 830 834 837 # HA3 CT3 CT1 OH1
+ 2660 206 833 832 830 834 # CT3 CT1 OH1 H
+ 2661 207 833 832 830 834 # CT3 CT1 OH1 H
+ 2662 208 833 832 830 834 # CT3 CT1 OH1 H
+ 2663 4 834 830 828 838 # C CT1 CT1 CT3
+ 2664 5 834 830 828 838 # C CT1 CT1 CT3
+ 2665 6 834 830 828 838 # C CT1 CT1 CT3
+ 2666 45 838 840 842 843 # C NH1 CT1 HB1
+ 2667 43 838 840 842 844 # C NH1 CT1 CT2A
+ 2668 40 838 840 842 853 # C NH1 CT1 CC
+ 2669 218 839 838 840 841 # H NH1 C O
+ 2670 155 839 838 840 842 # CT1 NH1 C O
+ 2671 242 840 842 844 845 # HA2 CT2A CT1 NH1
+ 2672 242 840 842 844 846 # HA2 CT2A CT1 NH1
+ 2673 184 840 842 844 847 # CT2 CT2A CT1 NH1
+ 2674 185 840 842 844 847 # CT2 CT2A CT1 NH1
+ 2675 186 840 842 844 847 # CT2 CT2A CT1 NH1
+ 2676 261 840 842 853 854 # NH1 CT1 CC OC
+ 2677 261 840 842 853 855 # NH1 CT1 CC OC
+ 2678 219 841 840 842 843 # H NH1 CT1 HB1
+ 2679 194 841 840 842 844 # CT2A CT1 NH1 H
+ 2680 82 841 840 842 853 # CC CT1 NH1 H
+ 2681 152 842 844 847 848 # CT1 CT2A CT2 HA2
+ 2682 152 842 844 847 849 # CT1 CT2A CT2 HA2
+ 2683 91 842 844 847 850 # CC CT2 CT2A CT1
+ 2684 92 842 844 847 850 # CC CT2 CT2A CT1
+ 2685 93 842 844 847 850 # CC CT2 CT2A CT1
+ 2686 241 843 842 844 845 # HA2 CT2A CT1 HB1
+ 2687 241 843 842 844 846 # HA2 CT2A CT1 HB1
+ 2688 183 843 842 844 847 # CT2 CT2A CT1 HB1
+ 2689 248 843 842 853 854 # HB1 CT1 CC OC
+ 2690 248 843 842 853 855 # HB1 CT1 CC OC
+ 2691 193 844 842 853 854 # CT2A CT1 CC OC
+ 2692 193 844 842 853 855 # CT2A CT1 CC OC
+ 2693 195 844 847 850 851 # CT2A CT2 CC OC
+ 2694 195 844 847 850 852 # CT2A CT2 CC OC
+ 2695 81 845 844 842 853 # CC CT1 CT2A HA2
+ 2696 237 845 844 847 848 # HA2 CT2 CT2A HA2
+ 2697 237 845 844 847 849 # HA2 CT2 CT2A HA2
+ 2698 94 845 844 847 850 # CC CT2 CT2A HA2
+ 2699 81 846 844 842 853 # CC CT1 CT2A HA2
+ 2700 237 846 844 847 848 # HA2 CT2 CT2A HA2
+ 2701 237 846 844 847 849 # HA2 CT2 CT2A HA2
+ 2702 94 846 844 847 850 # CC CT2 CT2A HA2
+ 2703 80 847 844 842 853 # CC CT1 CT2A CT2
+ 2704 230 848 847 850 851 # HA2 CT2 CC OC
+ 2705 230 848 847 850 852 # HA2 CT2 CC OC
+ 2706 230 849 847 850 851 # HA2 CT2 CC OC
+ 2707 230 849 847 850 852 # HA2 CT2 CC OC
+
+Improper Coeffs # harmonic
+
+ 1 120 0 # C CT1 NH1 O
+ 2 120 0 # C CT2 NH1 O
+ 3 96 0 # CC CT1 OC OC
+ 4 45 0 # CC CT2 NH2 O
+ 5 96 0 # CC CT2 OC OC
+ 6 96 0 # CC CT2A OC OC
+ 7 45 0 # CC NH2 CT2 O
+ 8 20 0 # H CT1 C NH1
+ 9 20 0 # H CT2 C NH1
+ 10 4 0 # H H CC NH2
+
+Impropers
+
+ 1 1 18 5 20 19 # C CT1 NH1 O
+ 2 8 20 18 22 21 # H CT1 C NH1
+ 3 1 32 22 34 33 # C CT1 NH1 O
+ 4 8 34 32 36 35 # H CT1 C NH1
+ 5 1 53 36 55 54 # C CT1 NH1 O
+ 6 8 55 53 57 56 # H CT1 C NH1
+ 7 1 75 57 77 76 # C CT1 NH1 O
+ 8 8 77 75 79 78 # H CT1 C NH1
+ 9 1 94 79 96 95 # C CT1 NH1 O
+ 10 8 96 94 98 97 # H CT1 C NH1
+ 11 1 113 98 115 114 # C CT1 NH1 O
+ 12 8 115 113 117 116 # H CT1 C NH1
+ 13 1 132 117 134 133 # C CT1 NH1 O
+ 14 8 134 132 136 135 # H CT1 C NH1
+ 15 1 146 136 148 147 # C CT1 NH1 O
+ 16 7 141 143 138 142 # CC NH2 CT2 O
+ 17 4 141 138 143 142 # CC CT2 NH2 O
+ 18 10 143 141 144 145 # H H CC NH2
+ 19 10 143 141 145 144 # H H CC NH2
+ 20 9 148 146 150 149 # H CT2 C NH1
+ 21 2 153 150 155 154 # C CT2 NH1 O
+ 22 8 155 153 157 156 # H CT1 C NH1
+ 23 1 175 157 177 176 # C CT1 NH1 O
+ 24 8 177 175 179 178 # H CT1 C NH1
+ 25 1 189 179 191 190 # C CT1 NH1 O
+ 26 8 191 189 193 192 # H CT1 C NH1
+ 27 1 208 193 210 209 # C CT1 NH1 O
+ 28 8 210 208 212 211 # H CT1 C NH1
+ 29 1 230 212 232 231 # C CT1 NH1 O
+ 30 9 232 230 234 233 # H CT2 C NH1
+ 31 2 237 234 239 238 # C CT2 NH1 O
+ 32 8 239 237 241 240 # H CT1 C NH1
+ 33 1 252 241 254 253 # C CT1 NH1 O
+ 34 5 249 246 251 250 # CC CT2 OC OC
+ 35 8 254 252 256 255 # H CT1 C NH1
+ 36 1 266 256 268 267 # C CT1 NH1 O
+ 37 8 268 266 270 269 # H CT1 C NH1
+ 38 1 280 270 282 281 # C CT1 NH1 O
+ 39 8 282 280 284 283 # H CT1 C NH1
+ 40 1 294 284 296 295 # C CT1 NH1 O
+ 41 8 296 294 298 297 # H CT1 C NH1
+ 42 1 309 298 311 310 # C CT1 NH1 O
+ 43 5 306 303 308 307 # CC CT2 OC OC
+ 44 8 311 309 313 312 # H CT1 C NH1
+ 45 1 319 313 321 320 # C CT1 NH1 O
+ 46 8 321 319 323 322 # H CT1 C NH1
+ 47 1 335 323 337 336 # C CT1 NH1 O
+ 48 8 337 335 339 338 # H CT1 C NH1
+ 49 1 347 339 349 348 # C CT1 NH1 O
+ 50 6 344 341 346 345 # CC CT2A OC OC
+ 51 8 349 347 351 350 # H CT1 C NH1
+ 52 1 357 351 359 358 # C CT1 NH1 O
+ 53 8 359 357 361 360 # H CT1 C NH1
+ 54 1 367 361 369 368 # C CT1 NH1 O
+ 55 8 369 367 371 370 # H CT1 C NH1
+ 56 1 381 371 383 382 # C CT1 NH1 O
+ 57 8 383 381 385 384 # H CT1 C NH1
+ 58 1 391 385 393 392 # C CT1 NH1 O
+ 59 8 393 391 395 394 # H CT1 C NH1
+ 60 1 406 395 408 407 # C CT1 NH1 O
+ 61 5 403 400 405 404 # CC CT2 OC OC
+ 62 8 408 406 410 409 # H CT1 C NH1
+ 63 1 428 410 430 429 # C CT1 NH1 O
+ 64 8 430 428 432 431 # H CT1 C NH1
+ 65 1 444 432 446 445 # C CT1 NH1 O
+ 66 8 446 444 448 447 # H CT1 C NH1
+ 67 1 464 448 466 465 # C CT1 NH1 O
+ 68 8 466 464 468 467 # H CT1 C NH1
+ 69 1 486 468 488 487 # C CT1 NH1 O
+ 70 8 488 486 490 489 # H CT1 C NH1
+ 71 1 503 490 505 504 # C CT1 NH1 O
+ 72 7 498 500 495 499 # CC NH2 CT2 O
+ 73 4 498 495 500 499 # CC CT2 NH2 O
+ 74 10 500 498 501 502 # H H CC NH2
+ 75 10 500 498 502 501 # H H CC NH2
+ 76 8 505 503 507 506 # H CT1 C NH1
+ 77 1 524 507 526 525 # C CT1 NH1 O
+ 78 8 526 524 528 527 # H CT1 C NH1
+ 79 1 534 528 536 535 # C CT1 NH1 O
+ 80 8 536 534 538 537 # H CT1 C NH1
+ 81 1 548 538 550 549 # C CT1 NH1 O
+ 82 7 543 545 540 544 # CC NH2 CT2 O
+ 83 4 543 540 545 544 # CC CT2 NH2 O
+ 84 10 545 543 546 547 # H H CC NH2
+ 85 10 545 543 547 546 # H H CC NH2
+ 86 8 550 548 552 551 # H CT1 C NH1
+ 87 1 560 552 562 561 # C CT1 NH1 O
+ 88 6 557 554 559 558 # CC CT2A OC OC
+ 89 8 562 560 564 563 # H CT1 C NH1
+ 90 1 574 564 576 575 # C CT1 NH1 O
+ 91 7 569 571 566 570 # CC NH2 CT2 O
+ 92 4 569 566 571 570 # CC CT2 NH2 O
+ 93 10 571 569 572 573 # H H CC NH2
+ 94 10 571 569 573 572 # H H CC NH2
+ 95 9 576 574 578 577 # H CT2 C NH1
+ 96 2 581 578 583 582 # C CT2 NH1 O
+ 97 8 583 581 585 584 # H CT1 C NH1
+ 98 1 597 585 599 598 # C CT1 NH1 O
+ 99 8 599 597 601 600 # H CT1 C NH1
+ 100 1 609 601 611 610 # C CT1 NH1 O
+ 101 6 606 603 608 607 # CC CT2A OC OC
+ 102 9 611 609 613 612 # H CT2 C NH1
+ 103 2 616 613 618 617 # C CT2 NH1 O
+ 104 8 618 616 620 619 # H CT1 C NH1
+ 105 1 631 620 633 632 # C CT1 NH1 O
+ 106 5 628 625 630 629 # CC CT2 OC OC
+ 107 8 633 631 635 634 # H CT1 C NH1
+ 108 1 655 635 657 656 # C CT1 NH1 O
+ 109 8 657 655 659 658 # H CT1 C NH1
+ 110 1 669 659 671 670 # C CT1 NH1 O
+ 111 8 671 669 673 672 # H CT1 C NH1
+ 112 1 690 673 692 691 # C CT1 NH1 O
+ 113 8 692 690 694 693 # H CT1 C NH1
+ 114 1 702 694 704 703 # C CT1 NH1 O
+ 115 6 699 696 701 700 # CC CT2A OC OC
+ 116 8 704 702 706 705 # H CT1 C NH1
+ 117 1 714 706 716 715 # C CT1 NH1 O
+ 118 6 711 708 713 712 # CC CT2A OC OC
+ 119 8 716 714 718 717 # H CT1 C NH1
+ 120 1 724 718 726 725 # C CT1 NH1 O
+ 121 8 726 724 728 727 # H CT1 C NH1
+ 122 1 738 728 740 739 # C CT1 NH1 O
+ 123 8 740 738 742 741 # H CT1 C NH1
+ 124 1 760 742 762 761 # C CT1 NH1 O
+ 125 8 762 760 764 763 # H CT1 C NH1
+ 126 1 774 764 776 775 # C CT1 NH1 O
+ 127 8 776 774 778 777 # H CT1 C NH1
+ 128 1 794 778 796 795 # C CT1 NH1 O
+ 129 8 796 794 798 797 # H CT1 C NH1
+ 130 1 808 798 810 809 # C CT1 NH1 O
+ 131 8 810 808 812 811 # H CT1 C NH1
+ 132 1 824 812 826 825 # C CT1 NH1 O
+ 133 8 826 824 828 827 # H CT1 C NH1
+ 134 1 838 828 840 839 # C CT1 NH1 O
+ 135 8 840 838 842 841 # H CT1 C NH1
+ 136 5 850 847 852 851 # CC CT2 OC OC
+ 137 3 853 842 855 854 # CC CT1 OC OC
+
diff --git a/tools/ch2lmp/example-cmap/1gb1.in b/tools/ch2lmp/example-cmap/1gb1.in
new file mode 100644
index 0000000000000000000000000000000000000000..d7e8cbb042c4d968882e48a7d58e6bad9a3411e2
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1.in
@@ -0,0 +1,36 @@
+# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016
+# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1
+
+units real
+neigh_modify delay 2 every 1
+
+atom_style full
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+
+pair_style lj/charmm/coul/long 8 12
+pair_modify mix arithmetic
+kspace_style pppm 1e-6
+
+read_data 1gb1.data
+
+special_bonds charmm
+thermo 10
+thermo_style multi
+timestep 1.0
+
+minimize 0.0 0.0 50 200
+
+reset_timestep 0
+fix 1 all nve
+fix 2 all shake 1e-6 500 0 m 1.0 a 112
+velocity all create 0.0 12345678 dist uniform
+
+restart 500 1gb1.restart1 1gb1.restart2
+dump 1 all atom 100 1gb1.dump
+dump_modify 1 image yes scale yes
+
+thermo 100
+run 1000
diff --git a/tools/ch2lmp/example-cmap/1gb1.log b/tools/ch2lmp/example-cmap/1gb1.log
new file mode 100644
index 0000000000000000000000000000000000000000..9561b2ee06f415bc3947106707f2d8c1a2ab1f65
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1.log
@@ -0,0 +1,256 @@
+LAMMPS (5 Oct 2016)
+package omp 0
+WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123)
+# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:08:55 EDT 2016
+# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1
+
+units real
+neigh_modify delay 2 every 1
+
+atom_style full
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+
+pair_style lj/charmm/coul/long 8 12
+pair_modify mix arithmetic
+kspace_style pppm 1e-6
+
+read_data 1gb1.data
+ orthogonal box = (-20.8413 -14.5892 -13.805) to (23.4963 14.9692 10.827)
+ 2 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 2833 atoms
+ scanning bonds ...
+ 4 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 24 = max dihedrals/atom
+ scanning impropers ...
+ 2 = max impropers/atom
+ reading bonds ...
+ 2177 bonds
+ reading angles ...
+ 2209 angles
+ reading dihedrals ...
+ 2707 dihedrals
+ reading impropers ...
+ 137 impropers
+ 4 = max # of 1-2 neighbors
+ 9 = max # of 1-3 neighbors
+ 17 = max # of 1-4 neighbors
+ 21 = max # of special neighbors
+
+special_bonds charmm
+thermo 10
+thermo_style multi
+timestep 1.0
+
+minimize 0.0 0.0 50 200
+WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.278254
+ grid = 45 32 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.000317429
+ estimated relative force accuracy = 9.55928e-07
+ using double precision FFTs
+ 3d grid and FFT values/proc = 15180 5760
+Last active /omp style is kspace_style pppm/omp
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7 -> bins = 7 5 4
+Memory usage per processor = 19.7492 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -3599.1065 KinEng = 0.0000 Temp = 0.0000
+PotEng = -3599.1065 E_bond = 169.6834 E_angle = 103.6483
+E_dihed = 583.9669 E_impro = 0.0335 E_vdwl = -776.0899
+E_coul = 35419.6941 E_long = -39100.0428 Press = 3623.5803
+---------------- Step 10 ----- CPU = 0.2563 (sec) ----------------
+TotEng = -5168.1778 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5168.1778 E_bond = 120.7538 E_angle = 171.5023
+E_dihed = 583.0143 E_impro = 6.5958 E_vdwl = -1034.8022
+E_coul = 34737.4006 E_long = -39752.6424 Press = -10232.1944
+---------------- Step 20 ----- CPU = 0.4597 (sec) ----------------
+TotEng = -5784.4945 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5784.4945 E_bond = 110.1359 E_angle = 262.6659
+E_dihed = 573.8164 E_impro = 8.5071 E_vdwl = -1050.9646
+E_coul = 34464.2659 E_long = -40152.9212 Press = -10843.0328
+---------------- Step 30 ----- CPU = 0.6813 (sec) ----------------
+TotEng = -6342.0862 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6342.0862 E_bond = 146.0247 E_angle = 272.7224
+E_dihed = 557.6616 E_impro = 7.1074 E_vdwl = -984.4028
+E_coul = 34031.1722 E_long = -40372.3718 Press = -13674.9873
+---------------- Step 40 ----- CPU = 0.8599 (sec) ----------------
+TotEng = -6821.3956 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6821.3956 E_bond = 147.4491 E_angle = 271.5247
+E_dihed = 548.2429 E_impro = 7.1832 E_vdwl = -873.4714
+E_coul = 33514.8072 E_long = -40437.1312 Press = -12024.8390
+---------------- Step 50 ----- CPU = 1.0662 (sec) ----------------
+TotEng = -7278.3435 KinEng = 0.0000 Temp = 0.0000
+PotEng = -7278.3435 E_bond = 181.9934 E_angle = 288.9107
+E_dihed = 541.0050 E_impro = 7.1673 E_vdwl = -501.3825
+E_coul = 32665.6923 E_long = -40461.7297 Press = -10391.9829
+Loop time of 1.06631 on 8 procs for 50 steps with 2833 atoms
+
+99.3% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+ Stopping criterion = max iterations
+ Energy initial, next-to-last, final =
+ -3599.10649881 -7238.80368107 -7278.34352699
+ Force two-norm initial, final = 1109.81 247.325
+ Force max component initial, final = 107.492 37.5055
+ Final line search alpha, max atom move = 0.00133024 0.0498915
+ Iterations, force evaluations = 50 87
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.46313 | 0.53526 | 0.61611 | 6.9 | 50.20
+Bond | 0.0070326 | 0.01008 | 0.013407 | 1.8 | 0.95
+Kspace | 0.3364 | 0.41785 | 0.49165 | 8.0 | 39.19
+Neigh | 0.035014 | 0.035175 | 0.035337 | 0.1 | 3.30
+Comm | 0.058533 | 0.05973 | 0.060792 | 0.3 | 5.60
+Output | 0.00039005 | 0.00040504 | 0.00049496 | 0.2 | 0.04
+Modify | 0.0015707 | 0.0022006 | 0.0025775 | 0.6 | 0.21
+Other | | 0.005615 | | | 0.53
+
+Nlocal: 354.125 ave 376 max 344 min
+Histogram: 3 1 0 1 2 0 0 0 0 1
+Nghost: 7405 ave 7531 max 7307 min
+Histogram: 1 2 1 0 0 1 1 1 0 1
+Neighs: 178281 ave 194848 max 158123 min
+Histogram: 2 0 1 0 0 1 0 1 2 1
+
+Total # of neighbors = 1426250
+Ave neighs/atom = 503.442
+Ave special neighs/atom = 4.67702
+Neighbor list builds = 4
+Dangerous builds = 0
+
+reset_timestep 0
+fix 1 all nve
+fix 2 all shake 1e-6 500 0 m 1.0 a 112
+ 168 = # of size 2 clusters
+ 64 = # of size 3 clusters
+ 41 = # of size 4 clusters
+ 658 = # of frozen angles
+velocity all create 0.0 12345678 dist uniform
+
+restart 500 1gb1.restart1 1gb1.restart2
+dump 1 all atom 100 1gb1.dump
+dump_modify 1 image yes scale yes
+
+thermo 100
+run 1000
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.278254
+ grid = 45 32 30
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.000317429
+ estimated relative force accuracy = 9.55928e-07
+ using double precision FFTs
+ 3d grid and FFT values/proc = 15180 5760
+Last active /omp style is kspace_style pppm/omp
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7 -> bins = 7 5 4
+Memory usage per processor = 20.5221 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -7547.0017 KinEng = 0.0000 Temp = 0.0000
+PotEng = -7547.0017 E_bond = 52.4535 E_angle = 149.7924
+E_dihed = 541.0050 E_impro = 7.1673 E_vdwl = -501.3825
+E_coul = 32665.6923 E_long = -40461.7297 Press = -9600.9476
+---------------- Step 100 ----- CPU = 0.8242 (sec) ----------------
+TotEng = -7049.9503 KinEng = 688.1123 Temp = 113.4757
+PotEng = -7738.0625 E_bond = 53.8035 E_angle = 139.7846
+E_dihed = 529.5460 E_impro = 6.1806 E_vdwl = 52.8666
+E_coul = 31951.7370 E_long = -40471.9810 Press = -5991.4443
+---------------- Step 200 ----- CPU = 1.6765 (sec) ----------------
+TotEng = -7050.0350 KinEng = 956.0848 Temp = 157.6667
+PotEng = -8006.1198 E_bond = 47.1331 E_angle = 140.9769
+E_dihed = 517.5474 E_impro = 5.7244 E_vdwl = 635.2166
+E_coul = 31127.8100 E_long = -40480.5282 Press = -920.9624
+---------------- Step 300 ----- CPU = 2.5246 (sec) ----------------
+TotEng = -7050.0984 KinEng = 1049.7346 Temp = 173.1104
+PotEng = -8099.8330 E_bond = 47.4551 E_angle = 156.5090
+E_dihed = 520.6006 E_impro = 9.4008 E_vdwl = 451.0904
+E_coul = 31202.3817 E_long = -40487.2707 Press = -2352.9550
+---------------- Step 400 ----- CPU = 3.3982 (sec) ----------------
+TotEng = -7050.1671 KinEng = 1099.2465 Temp = 181.2753
+PotEng = -8149.4136 E_bond = 56.6375 E_angle = 164.5897
+E_dihed = 528.8356 E_impro = 8.8390 E_vdwl = 525.0114
+E_coul = 31060.0380 E_long = -40493.3650 Press = -2146.9087
+---------------- Step 500 ----- CPU = 4.2800 (sec) ----------------
+TotEng = -7050.2027 KinEng = 1134.4924 Temp = 187.0877
+PotEng = -8184.6951 E_bond = 53.5903 E_angle = 169.1090
+E_dihed = 522.9488 E_impro = 7.9830 E_vdwl = 496.8404
+E_coul = 31058.9967 E_long = -40494.1633 Press = -2537.1829
+---------------- Step 600 ----- CPU = 5.1548 (sec) ----------------
+TotEng = -7050.1894 KinEng = 1122.6756 Temp = 185.1390
+PotEng = -8172.8649 E_bond = 47.9283 E_angle = 168.7967
+E_dihed = 518.7200 E_impro = 9.2011 E_vdwl = 499.6778
+E_coul = 31076.1916 E_long = -40493.3805 Press = -1939.2216
+---------------- Step 700 ----- CPU = 6.0377 (sec) ----------------
+TotEng = -7050.2850 KinEng = 1154.4452 Temp = 190.3781
+PotEng = -8204.7301 E_bond = 54.3594 E_angle = 183.8772
+E_dihed = 513.0797 E_impro = 9.6842 E_vdwl = 522.0052
+E_coul = 31008.3632 E_long = -40496.0990 Press = -2059.4885
+---------------- Step 800 ----- CPU = 6.9161 (sec) ----------------
+TotEng = -7050.2852 KinEng = 1146.2741 Temp = 189.0306
+PotEng = -8196.5593 E_bond = 48.8126 E_angle = 171.3411
+E_dihed = 525.8682 E_impro = 10.5588 E_vdwl = 538.6905
+E_coul = 31003.8447 E_long = -40495.6752 Press = -1458.5181
+---------------- Step 900 ----- CPU = 7.8101 (sec) ----------------
+TotEng = -7050.3025 KinEng = 1154.2134 Temp = 190.3398
+PotEng = -8204.5159 E_bond = 51.1010 E_angle = 177.9642
+E_dihed = 520.6908 E_impro = 8.9539 E_vdwl = 521.5994
+E_coul = 31012.6307 E_long = -40497.4560 Press = -1683.9131
+---------------- Step 1000 ----- CPU = 8.7313 (sec) ----------------
+TotEng = -7050.3166 KinEng = 1179.9351 Temp = 194.5816
+PotEng = -8230.2517 E_bond = 57.8905 E_angle = 190.1556
+E_dihed = 518.1288 E_impro = 10.0403 E_vdwl = 557.6413
+E_coul = 30933.6472 E_long = -40497.7554 Press = -1643.1247
+Loop time of 8.73139 on 8 procs for 1000 steps with 2833 atoms
+
+Performance: 9.895 ns/day, 2.425 hours/ns, 114.529 timesteps/s
+99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.2841 | 3.856 | 4.393 | 17.3 | 44.16
+Bond | 0.041216 | 0.074389 | 0.11041 | 7.2 | 0.85
+Kspace | 2.8668 | 3.4354 | 4.0036 | 18.9 | 39.35
+Neigh | 0.3024 | 0.30315 | 0.30402 | 0.1 | 3.47
+Comm | 0.58794 | 0.60511 | 0.61362 | 1.0 | 6.93
+Output | 0.010607 | 0.010696 | 0.010783 | 0.0 | 0.12
+Modify | 0.40802 | 0.41482 | 0.42598 | 0.8 | 4.75
+Other | | 0.03184 | | | 0.36
+
+Nlocal: 354.125 ave 390 max 323 min
+Histogram: 2 0 2 0 1 0 0 0 1 2
+Nghost: 7219.12 ave 7453 max 6941 min
+Histogram: 1 1 1 1 0 0 0 0 2 2
+Neighs: 179095 ave 217661 max 144647 min
+Histogram: 1 0 1 1 1 2 1 0 0 1
+
+Total # of neighbors = 1432758
+Ave neighs/atom = 505.739
+Ave special neighs/atom = 4.67702
+Neighbor list builds = 39
+Dangerous builds = 0
+Total wall time: 0:00:09
diff --git a/tools/ch2lmp/example-cmap/1gb1.pdb b/tools/ch2lmp/example-cmap/1gb1.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..8890fbc29c987597dbda12950386af07315c28f4
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1.pdb
@@ -0,0 +1,860 @@
+REMARK GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V1.8 ON OCT, 05. 2016.
+REMARK READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE
+REMARK DATE: 10/ 5/16 11:23:33 CREATED BY USER: apache
+ATOM 1 N MET P 1 -14.136 1.321 3.616 1.00 0.00 PROA
+ATOM 2 HT1 MET P 1 -14.508 1.808 4.456 1.00 0.00 PROA
+ATOM 3 HT2 MET P 1 -14.920 1.092 2.972 1.00 0.00 PROA
+ATOM 4 HT3 MET P 1 -13.457 1.940 3.129 1.00 0.00 PROA
+ATOM 5 CA MET P 1 -13.451 0.063 4.032 1.00 0.00 PROA
+ATOM 6 HA MET P 1 -13.936 -0.296 4.928 1.00 0.00 PROA
+ATOM 7 CB MET P 1 -13.532 -0.987 2.924 1.00 0.00 PROA
+ATOM 8 HB1 MET P 1 -13.322 -1.993 3.346 1.00 0.00 PROA
+ATOM 9 HB2 MET P 1 -12.778 -0.762 2.139 1.00 0.00 PROA
+ATOM 10 CG MET P 1 -14.934 -0.967 2.313 1.00 0.00 PROA
+ATOM 11 HG1 MET P 1 -15.640 -0.688 3.121 1.00 0.00 PROA
+ATOM 12 HG2 MET P 1 -15.164 -2.002 1.987 1.00 0.00 PROA
+ATOM 13 SD MET P 1 -15.215 0.142 0.911 1.00 0.00 PROA
+ATOM 14 CE MET P 1 -17.024 0.090 0.941 1.00 0.00 PROA
+ATOM 15 HE1 MET P 1 -17.422 0.459 1.910 1.00 0.00 PROA
+ATOM 16 HE2 MET P 1 -17.380 -0.952 0.798 1.00 0.00 PROA
+ATOM 17 HE3 MET P 1 -17.440 0.730 0.134 1.00 0.00 PROA
+ATOM 18 C MET P 1 -11.981 0.360 4.336 1.00 0.00 PROA
+ATOM 19 O MET P 1 -11.557 1.499 4.315 1.00 0.00 PROA
+ATOM 20 N THR P 2 -11.236 -0.674 4.615 1.00 0.00 PROA
+ATOM 21 HN THR P 2 -11.585 -1.608 4.637 1.00 0.00 PROA
+ATOM 22 CA THR P 2 -9.789 -0.480 4.920 1.00 0.00 PROA
+ATOM 23 HA THR P 2 -9.471 0.458 4.489 1.00 0.00 PROA
+ATOM 24 CB THR P 2 -9.596 -0.471 6.438 1.00 0.00 PROA
+ATOM 25 HB THR P 2 -9.784 -1.477 6.870 1.00 0.00 PROA
+ATOM 26 OG1 THR P 2 -10.561 0.460 6.921 1.00 0.00 PROA
+ATOM 27 HG1 THR P 2 -10.262 0.722 7.795 1.00 0.00 PROA
+ATOM 28 CG2 THR P 2 -8.242 0.113 6.829 1.00 0.00 PROA
+ATOM 29 HG21 THR P 2 -8.282 1.223 6.800 1.00 0.00 PROA
+ATOM 30 HG22 THR P 2 -7.461 -0.233 6.118 1.00 0.00 PROA
+ATOM 31 HG23 THR P 2 -7.976 -0.205 7.860 1.00 0.00 PROA
+ATOM 32 C THR P 2 -8.972 -1.621 4.305 1.00 0.00 PROA
+ATOM 33 O THR P 2 -9.232 -2.779 4.565 1.00 0.00 PROA
+ATOM 34 N TYR P 3 -7.999 -1.268 3.504 1.00 0.00 PROA
+ATOM 35 HN TYR P 3 -7.779 -0.318 3.295 1.00 0.00 PROA
+ATOM 36 CA TYR P 3 -7.158 -2.327 2.856 1.00 0.00 PROA
+ATOM 37 HA TYR P 3 -7.689 -3.266 2.911 1.00 0.00 PROA
+ATOM 38 CB TYR P 3 -6.895 -1.941 1.399 1.00 0.00 PROA
+ATOM 39 HB1 TYR P 3 -6.626 -2.840 0.804 1.00 0.00 PROA
+ATOM 40 HB2 TYR P 3 -6.081 -1.187 1.341 1.00 0.00 PROA
+ATOM 41 CG TYR P 3 -8.164 -1.328 0.800 1.00 0.00 PROA
+ATOM 42 CD1 TYR P 3 -8.527 -0.030 1.101 1.00 0.00 PROA
+ATOM 43 HD1 TYR P 3 -7.911 0.559 1.764 1.00 0.00 PROA
+ATOM 44 CE1 TYR P 3 -9.672 0.520 0.560 1.00 0.00 PROA
+ATOM 45 HE1 TYR P 3 -9.945 1.536 0.803 1.00 0.00 PROA
+ATOM 46 CZ TYR P 3 -10.470 -0.218 -0.288 1.00 0.00 PROA
+ATOM 47 OH TYR P 3 -11.615 0.333 -0.828 1.00 0.00 PROA
+ATOM 48 HH TYR P 3 -11.943 -0.266 -1.503 1.00 0.00 PROA
+ATOM 49 CD2 TYR P 3 -8.963 -2.065 -0.048 1.00 0.00 PROA
+ATOM 50 HD2 TYR P 3 -8.691 -3.081 -0.292 1.00 0.00 PROA
+ATOM 51 CE2 TYR P 3 -10.108 -1.514 -0.588 1.00 0.00 PROA
+ATOM 52 HE2 TYR P 3 -10.725 -2.103 -1.251 1.00 0.00 PROA
+ATOM 53 C TYR P 3 -5.826 -2.467 3.602 1.00 0.00 PROA
+ATOM 54 O TYR P 3 -5.392 -1.551 4.271 1.00 0.00 PROA
+ATOM 55 N LYS P 4 -5.205 -3.613 3.467 1.00 0.00 PROA
+ATOM 56 HN LYS P 4 -5.555 -4.362 2.910 1.00 0.00 PROA
+ATOM 57 CA LYS P 4 -3.902 -3.836 4.174 1.00 0.00 PROA
+ATOM 58 HA LYS P 4 -3.795 -3.084 4.942 1.00 0.00 PROA
+ATOM 59 CB LYS P 4 -3.908 -5.240 4.786 1.00 0.00 PROA
+ATOM 60 HB1 LYS P 4 -3.485 -5.965 4.058 1.00 0.00 PROA
+ATOM 61 HB2 LYS P 4 -4.952 -5.537 5.023 1.00 0.00 PROA
+ATOM 62 CG LYS P 4 -3.065 -5.252 6.072 1.00 0.00 PROA
+ATOM 63 HG1 LYS P 4 -3.715 -5.030 6.945 1.00 0.00 PROA
+ATOM 64 HG2 LYS P 4 -2.274 -4.475 6.006 1.00 0.00 PROA
+ATOM 65 CD LYS P 4 -2.417 -6.631 6.251 1.00 0.00 PROA
+ATOM 66 HD1 LYS P 4 -1.776 -6.627 7.159 1.00 0.00 PROA
+ATOM 67 HD2 LYS P 4 -1.785 -6.864 5.367 1.00 0.00 PROA
+ATOM 68 CE LYS P 4 -3.508 -7.695 6.397 1.00 0.00 PROA
+ATOM 69 HE1 LYS P 4 -4.495 -7.209 6.553 1.00 0.00 PROA
+ATOM 70 HE2 LYS P 4 -3.273 -8.366 7.251 1.00 0.00 PROA
+ATOM 71 NZ LYS P 4 -3.593 -8.527 5.165 1.00 0.00 PROA
+ATOM 72 HZ1 LYS P 4 -2.643 -8.862 4.906 1.00 0.00 PROA
+ATOM 73 HZ2 LYS P 4 -3.983 -7.957 4.388 1.00 0.00 PROA
+ATOM 74 HZ3 LYS P 4 -4.213 -9.344 5.340 1.00 0.00 PROA
+ATOM 75 C LYS P 4 -2.738 -3.736 3.185 1.00 0.00 PROA
+ATOM 76 O LYS P 4 -2.705 -4.433 2.202 1.00 0.00 PROA
+ATOM 77 N LEU P 5 -1.799 -2.885 3.475 1.00 0.00 PROA
+ATOM 78 HN LEU P 5 -1.804 -2.315 4.293 1.00 0.00 PROA
+ATOM 79 CA LEU P 5 -0.643 -2.743 2.540 1.00 0.00 PROA
+ATOM 80 HA LEU P 5 -0.978 -2.980 1.541 1.00 0.00 PROA
+ATOM 81 CB LEU P 5 -0.118 -1.282 2.613 1.00 0.00 PROA
+ATOM 82 HB1 LEU P 5 -0.206 -0.921 3.660 1.00 0.00 PROA
+ATOM 83 HB2 LEU P 5 -0.747 -0.642 1.958 1.00 0.00 PROA
+ATOM 84 CG LEU P 5 1.371 -1.158 2.160 1.00 0.00 PROA
+ATOM 85 HG LEU P 5 2.007 -1.789 2.817 1.00 0.00 PROA
+ATOM 86 CD1 LEU P 5 1.545 -1.612 0.700 1.00 0.00 PROA
+ATOM 87 HD11 LEU P 5 1.588 -0.728 0.028 1.00 0.00 PROA
+ATOM 88 HD12 LEU P 5 0.685 -2.247 0.396 1.00 0.00 PROA
+ATOM 89 HD13 LEU P 5 2.490 -2.186 0.593 1.00 0.00 PROA
+ATOM 90 CD2 LEU P 5 1.783 0.314 2.258 1.00 0.00 PROA
+ATOM 91 HD21 LEU P 5 1.678 0.671 3.305 1.00 0.00 PROA
+ATOM 92 HD22 LEU P 5 1.131 0.933 1.605 1.00 0.00 PROA
+ATOM 93 HD23 LEU P 5 2.843 0.431 1.948 1.00 0.00 PROA
+ATOM 94 C LEU P 5 0.470 -3.722 2.927 1.00 0.00 PROA
+ATOM 95 O LEU P 5 0.621 -4.067 4.083 1.00 0.00 PROA
+ATOM 96 N ILE P 6 1.219 -4.142 1.941 1.00 0.00 PROA
+ATOM 97 HN ILE P 6 1.069 -3.868 0.994 1.00 0.00 PROA
+ATOM 98 CA ILE P 6 2.351 -5.066 2.198 1.00 0.00 PROA
+ATOM 99 HA ILE P 6 2.487 -5.148 3.266 1.00 0.00 PROA
+ATOM 100 CB ILE P 6 2.044 -6.433 1.589 1.00 0.00 PROA
+ATOM 101 HB ILE P 6 1.757 -6.312 0.523 1.00 0.00 PROA
+ATOM 102 CG2 ILE P 6 3.288 -7.319 1.691 1.00 0.00 PROA
+ATOM 103 HG21 ILE P 6 3.685 -7.302 2.729 1.00 0.00 PROA
+ATOM 104 HG22 ILE P 6 4.076 -6.944 1.004 1.00 0.00 PROA
+ATOM 105 HG23 ILE P 6 3.029 -8.367 1.427 1.00 0.00 PROA
+ATOM 106 CG1 ILE P 6 0.893 -7.076 2.368 1.00 0.00 PROA
+ATOM 107 HG11 ILE P 6 0.164 -6.294 2.672 1.00 0.00 PROA
+ATOM 108 HG12 ILE P 6 1.289 -7.571 3.280 1.00 0.00 PROA
+ATOM 109 CD ILE P 6 0.199 -8.110 1.481 1.00 0.00 PROA
+ATOM 110 HD1 ILE P 6 0.953 -8.676 0.892 1.00 0.00 PROA
+ATOM 111 HD2 ILE P 6 -0.492 -7.600 0.776 1.00 0.00 PROA
+ATOM 112 HD3 ILE P 6 -0.370 -8.827 2.110 1.00 0.00 PROA
+ATOM 113 C ILE P 6 3.620 -4.487 1.568 1.00 0.00 PROA
+ATOM 114 O ILE P 6 3.820 -4.572 0.372 1.00 0.00 PROA
+ATOM 115 N LEU P 7 4.450 -3.906 2.389 1.00 0.00 PROA
+ATOM 116 HN LEU P 7 4.294 -3.848 3.372 1.00 0.00 PROA
+ATOM 117 CA LEU P 7 5.702 -3.290 1.859 1.00 0.00 PROA
+ATOM 118 HA LEU P 7 5.477 -2.811 0.917 1.00 0.00 PROA
+ATOM 119 CB LEU P 7 6.218 -2.272 2.874 1.00 0.00 PROA
+ATOM 120 HB1 LEU P 7 7.241 -1.945 2.590 1.00 0.00 PROA
+ATOM 121 HB2 LEU P 7 6.257 -2.735 3.883 1.00 0.00 PROA
+ATOM 122 CG LEU P 7 5.277 -1.067 2.894 1.00 0.00 PROA
+ATOM 123 HG LEU P 7 4.323 -1.329 2.388 1.00 0.00 PROA
+ATOM 124 CD1 LEU P 7 4.999 -0.668 4.344 1.00 0.00 PROA
+ATOM 125 HD11 LEU P 7 5.948 -0.400 4.855 1.00 0.00 PROA
+ATOM 126 HD12 LEU P 7 4.531 -1.517 4.887 1.00 0.00 PROA
+ATOM 127 HD13 LEU P 7 4.321 0.212 4.371 1.00 0.00 PROA
+ATOM 128 CD2 LEU P 7 5.942 0.104 2.170 1.00 0.00 PROA
+ATOM 129 HD21 LEU P 7 6.161 -0.173 1.117 1.00 0.00 PROA
+ATOM 130 HD22 LEU P 7 6.897 0.367 2.673 1.00 0.00 PROA
+ATOM 131 HD23 LEU P 7 5.264 0.984 2.172 1.00 0.00 PROA
+ATOM 132 C LEU P 7 6.776 -4.348 1.607 1.00 0.00 PROA
+ATOM 133 O LEU P 7 7.260 -4.974 2.528 1.00 0.00 PROA
+ATOM 134 N ASN P 8 7.121 -4.526 0.354 1.00 0.00 PROA
+ATOM 135 HN ASN P 8 6.708 -4.023 -0.401 1.00 0.00 PROA
+ATOM 136 CA ASN P 8 8.174 -5.517 0.012 1.00 0.00 PROA
+ATOM 137 HA ASN P 8 8.344 -6.151 0.870 1.00 0.00 PROA
+ATOM 138 CB ASN P 8 7.688 -6.338 -1.187 1.00 0.00 PROA
+ATOM 139 HB1 ASN P 8 8.494 -6.405 -1.948 1.00 0.00 PROA
+ATOM 140 HB2 ASN P 8 6.799 -5.851 -1.640 1.00 0.00 PROA
+ATOM 141 CG ASN P 8 7.314 -7.738 -0.726 1.00 0.00 PROA
+ATOM 142 OD1 ASN P 8 8.059 -8.400 -0.030 1.00 0.00 PROA
+ATOM 143 ND2 ASN P 8 6.167 -8.225 -1.096 1.00 0.00 PROA
+ATOM 144 HD21 ASN P 8 5.897 -9.143 -0.807 1.00 0.00 PROA
+ATOM 145 HD22 ASN P 8 5.555 -7.681 -1.670 1.00 0.00 PROA
+ATOM 146 C ASN P 8 9.476 -4.775 -0.333 1.00 0.00 PROA
+ATOM 147 O ASN P 8 10.211 -5.157 -1.223 1.00 0.00 PROA
+ATOM 148 N GLY P 9 9.740 -3.732 0.400 1.00 0.00 PROA
+ATOM 149 HN GLY P 9 9.158 -3.426 1.149 1.00 0.00 PROA
+ATOM 150 CA GLY P 9 10.969 -2.943 0.122 1.00 0.00 PROA
+ATOM 151 HA1 GLY P 9 11.031 -2.141 0.843 1.00 0.00 PROA
+ATOM 152 HA2 GLY P 9 10.898 -2.540 -0.878 1.00 0.00 PROA
+ATOM 153 C GLY P 9 12.207 -3.827 0.231 1.00 0.00 PROA
+ATOM 154 O GLY P 9 12.302 -4.667 1.104 1.00 0.00 PROA
+ATOM 155 N LYS P 10 13.133 -3.614 -0.658 1.00 0.00 PROA
+ATOM 156 HN LYS P 10 13.058 -2.921 -1.371 1.00 0.00 PROA
+ATOM 157 CA LYS P 10 14.377 -4.434 -0.630 1.00 0.00 PROA
+ATOM 158 HA LYS P 10 14.098 -5.475 -0.563 1.00 0.00 PROA
+ATOM 159 CB LYS P 10 15.182 -4.173 -1.902 1.00 0.00 PROA
+ATOM 160 HB1 LYS P 10 15.442 -3.095 -1.967 1.00 0.00 PROA
+ATOM 161 HB2 LYS P 10 14.578 -4.450 -2.792 1.00 0.00 PROA
+ATOM 162 CG LYS P 10 16.461 -5.011 -1.865 1.00 0.00 PROA
+ATOM 163 HG1 LYS P 10 16.245 -6.005 -1.418 1.00 0.00 PROA
+ATOM 164 HG2 LYS P 10 17.227 -4.498 -1.245 1.00 0.00 PROA
+ATOM 165 CD LYS P 10 16.986 -5.190 -3.291 1.00 0.00 PROA
+ATOM 166 HD1 LYS P 10 16.635 -4.350 -3.928 1.00 0.00 PROA
+ATOM 167 HD2 LYS P 10 16.605 -6.144 -3.714 1.00 0.00 PROA
+ATOM 168 CE LYS P 10 18.516 -5.212 -3.263 1.00 0.00 PROA
+ATOM 169 HE1 LYS P 10 18.906 -5.708 -4.177 1.00 0.00 PROA
+ATOM 170 HE2 LYS P 10 18.872 -5.746 -2.357 1.00 0.00 PROA
+ATOM 171 NZ LYS P 10 19.056 -3.825 -3.224 1.00 0.00 PROA
+ATOM 172 HZ1 LYS P 10 18.709 -3.341 -2.371 1.00 0.00 PROA
+ATOM 173 HZ2 LYS P 10 18.741 -3.306 -4.069 1.00 0.00 PROA
+ATOM 174 HZ3 LYS P 10 20.095 -3.858 -3.206 1.00 0.00 PROA
+ATOM 175 C LYS P 10 15.211 -4.054 0.590 1.00 0.00 PROA
+ATOM 176 O LYS P 10 15.959 -4.858 1.112 1.00 0.00 PROA
+ATOM 177 N THR P 11 15.059 -2.830 1.017 1.00 0.00 PROA
+ATOM 178 HN THR P 11 14.445 -2.175 0.583 1.00 0.00 PROA
+ATOM 179 CA THR P 11 15.822 -2.358 2.202 1.00 0.00 PROA
+ATOM 180 HA THR P 11 16.616 -3.063 2.401 1.00 0.00 PROA
+ATOM 181 CB THR P 11 16.392 -0.970 1.905 1.00 0.00 PROA
+ATOM 182 HB THR P 11 16.464 -0.361 2.831 1.00 0.00 PROA
+ATOM 183 OG1 THR P 11 15.462 -0.382 1.001 1.00 0.00 PROA
+ATOM 184 HG1 THR P 11 15.713 0.541 0.926 1.00 0.00 PROA
+ATOM 185 CG2 THR P 11 17.707 -1.056 1.134 1.00 0.00 PROA
+ATOM 186 HG21 THR P 11 17.549 -1.578 0.166 1.00 0.00 PROA
+ATOM 187 HG22 THR P 11 18.456 -1.625 1.725 1.00 0.00 PROA
+ATOM 188 HG23 THR P 11 18.092 -0.034 0.927 1.00 0.00 PROA
+ATOM 189 C THR P 11 14.901 -2.278 3.423 1.00 0.00 PROA
+ATOM 190 O THR P 11 15.353 -2.035 4.524 1.00 0.00 PROA
+ATOM 191 N LEU P 12 13.626 -2.483 3.207 1.00 0.00 PROA
+ATOM 192 HN LEU P 12 13.244 -2.687 2.309 1.00 0.00 PROA
+ATOM 193 CA LEU P 12 12.680 -2.409 4.364 1.00 0.00 PROA
+ATOM 194 HA LEU P 12 13.117 -2.937 5.199 1.00 0.00 PROA
+ATOM 195 CB LEU P 12 12.445 -0.938 4.715 1.00 0.00 PROA
+ATOM 196 HB1 LEU P 12 11.828 -0.460 3.924 1.00 0.00 PROA
+ATOM 197 HB2 LEU P 12 13.420 -0.410 4.777 1.00 0.00 PROA
+ATOM 198 CG LEU P 12 11.718 -0.839 6.066 1.00 0.00 PROA
+ATOM 199 HG LEU P 12 10.802 -1.467 6.040 1.00 0.00 PROA
+ATOM 200 CD1 LEU P 12 12.639 -1.322 7.198 1.00 0.00 PROA
+ATOM 201 HD11 LEU P 12 13.628 -0.821 7.126 1.00 0.00 PROA
+ATOM 202 HD12 LEU P 12 12.791 -2.420 7.119 1.00 0.00 PROA
+ATOM 203 HD13 LEU P 12 12.188 -1.077 8.183 1.00 0.00 PROA
+ATOM 204 CD2 LEU P 12 11.335 0.619 6.322 1.00 0.00 PROA
+ATOM 205 HD21 LEU P 12 10.664 0.985 5.515 1.00 0.00 PROA
+ATOM 206 HD22 LEU P 12 12.248 1.252 6.339 1.00 0.00 PROA
+ATOM 207 HD23 LEU P 12 10.802 0.705 7.293 1.00 0.00 PROA
+ATOM 208 C LEU P 12 11.338 -3.072 4.024 1.00 0.00 PROA
+ATOM 209 O LEU P 12 10.709 -2.737 3.041 1.00 0.00 PROA
+ATOM 210 N LYS P 13 10.929 -3.996 4.859 1.00 0.00 PROA
+ATOM 211 HN LYS P 13 11.448 -4.268 5.666 1.00 0.00 PROA
+ATOM 212 CA LYS P 13 9.626 -4.695 4.619 1.00 0.00 PROA
+ATOM 213 HA LYS P 13 9.208 -4.328 3.693 1.00 0.00 PROA
+ATOM 214 CB LYS P 13 9.869 -6.202 4.541 1.00 0.00 PROA
+ATOM 215 HB1 LYS P 13 8.913 -6.724 4.322 1.00 0.00 PROA
+ATOM 216 HB2 LYS P 13 10.263 -6.568 5.513 1.00 0.00 PROA
+ATOM 217 CG LYS P 13 10.882 -6.493 3.431 1.00 0.00 PROA
+ATOM 218 HG1 LYS P 13 11.321 -5.540 3.064 1.00 0.00 PROA
+ATOM 219 HG2 LYS P 13 10.375 -7.003 2.585 1.00 0.00 PROA
+ATOM 220 CD LYS P 13 11.989 -7.391 3.987 1.00 0.00 PROA
+ATOM 221 HD1 LYS P 13 11.550 -8.343 4.356 1.00 0.00 PROA
+ATOM 222 HD2 LYS P 13 12.498 -6.880 4.832 1.00 0.00 PROA
+ATOM 223 CE LYS P 13 13.001 -7.685 2.877 1.00 0.00 PROA
+ATOM 224 HE1 LYS P 13 12.470 -7.896 1.924 1.00 0.00 PROA
+ATOM 225 HE2 LYS P 13 13.636 -8.552 3.160 1.00 0.00 PROA
+ATOM 226 NZ LYS P 13 13.892 -6.511 2.660 1.00 0.00 PROA
+ATOM 227 HZ1 LYS P 13 14.276 -6.193 3.573 1.00 0.00 PROA
+ATOM 228 HZ2 LYS P 13 13.348 -5.739 2.225 1.00 0.00 PROA
+ATOM 229 HZ3 LYS P 13 14.674 -6.781 2.030 1.00 0.00 PROA
+ATOM 230 C LYS P 13 8.653 -4.391 5.765 1.00 0.00 PROA
+ATOM 231 O LYS P 13 9.030 -4.407 6.921 1.00 0.00 PROA
+ATOM 232 N GLY P 14 7.422 -4.123 5.423 1.00 0.00 PROA
+ATOM 233 HN GLY P 14 7.105 -4.114 4.478 1.00 0.00 PROA
+ATOM 234 CA GLY P 14 6.422 -3.811 6.484 1.00 0.00 PROA
+ATOM 235 HA1 GLY P 14 6.543 -2.777 6.773 1.00 0.00 PROA
+ATOM 236 HA2 GLY P 14 6.608 -4.458 7.328 1.00 0.00 PROA
+ATOM 237 C GLY P 14 4.996 -4.035 5.973 1.00 0.00 PROA
+ATOM 238 O GLY P 14 4.784 -4.706 4.983 1.00 0.00 PROA
+ATOM 239 N GLU P 15 4.048 -3.464 6.666 1.00 0.00 PROA
+ATOM 240 HN GLU P 15 4.225 -2.910 7.476 1.00 0.00 PROA
+ATOM 241 CA GLU P 15 2.628 -3.627 6.257 1.00 0.00 PROA
+ATOM 242 HA GLU P 15 2.525 -3.280 5.239 1.00 0.00 PROA
+ATOM 243 CB GLU P 15 2.236 -5.102 6.367 1.00 0.00 PROA
+ATOM 244 HB1 GLU P 15 2.641 -5.663 5.497 1.00 0.00 PROA
+ATOM 245 HB2 GLU P 15 1.129 -5.196 6.371 1.00 0.00 PROA
+ATOM 246 CG GLU P 15 2.806 -5.680 7.663 1.00 0.00 PROA
+ATOM 247 HG1 GLU P 15 3.031 -4.858 8.375 1.00 0.00 PROA
+ATOM 248 HG2 GLU P 15 3.740 -6.241 7.447 1.00 0.00 PROA
+ATOM 249 CD GLU P 15 1.779 -6.626 8.288 1.00 0.00 PROA
+ATOM 250 OE1 GLU P 15 1.486 -7.614 7.636 1.00 0.00 PROA
+ATOM 251 OE2 GLU P 15 1.345 -6.306 9.382 1.00 0.00 PROA
+ATOM 252 C GLU P 15 1.734 -2.783 7.176 1.00 0.00 PROA
+ATOM 253 O GLU P 15 1.858 -2.839 8.383 1.00 0.00 PROA
+ATOM 254 N THR P 16 0.856 -2.020 6.592 1.00 0.00 PROA
+ATOM 255 HN THR P 16 0.744 -1.968 5.603 1.00 0.00 PROA
+ATOM 256 CA THR P 16 -0.041 -1.168 7.434 1.00 0.00 PROA
+ATOM 257 HA THR P 16 -0.175 -1.653 8.389 1.00 0.00 PROA
+ATOM 258 CB THR P 16 0.599 0.212 7.613 1.00 0.00 PROA
+ATOM 259 HB THR P 16 1.644 0.123 7.979 1.00 0.00 PROA
+ATOM 260 OG1 THR P 16 -0.210 0.863 8.588 1.00 0.00 PROA
+ATOM 261 HG1 THR P 16 0.176 1.733 8.714 1.00 0.00 PROA
+ATOM 262 CG2 THR P 16 0.471 1.058 6.350 1.00 0.00 PROA
+ATOM 263 HG21 THR P 16 -0.588 1.357 6.196 1.00 0.00 PROA
+ATOM 264 HG22 THR P 16 0.806 0.473 5.467 1.00 0.00 PROA
+ATOM 265 HG23 THR P 16 1.088 1.977 6.446 1.00 0.00 PROA
+ATOM 266 C THR P 16 -1.410 -1.021 6.767 1.00 0.00 PROA
+ATOM 267 O THR P 16 -1.527 -1.123 5.565 1.00 0.00 PROA
+ATOM 268 N THR P 17 -2.416 -0.778 7.567 1.00 0.00 PROA
+ATOM 269 HN THR P 17 -2.318 -0.680 8.554 1.00 0.00 PROA
+ATOM 270 CA THR P 17 -3.792 -0.636 6.999 1.00 0.00 PROA
+ATOM 271 HA THR P 17 -3.785 -1.015 5.988 1.00 0.00 PROA
+ATOM 272 CB THR P 17 -4.777 -1.426 7.866 1.00 0.00 PROA
+ATOM 273 HB THR P 17 -5.713 -1.644 7.310 1.00 0.00 PROA
+ATOM 274 OG1 THR P 17 -5.050 -0.572 8.973 1.00 0.00 PROA
+ATOM 275 HG1 THR P 17 -4.665 0.279 8.752 1.00 0.00 PROA
+ATOM 276 CG2 THR P 17 -4.128 -2.668 8.474 1.00 0.00 PROA
+ATOM 277 HG21 THR P 17 -3.389 -2.372 9.249 1.00 0.00 PROA
+ATOM 278 HG22 THR P 17 -3.602 -3.245 7.684 1.00 0.00 PROA
+ATOM 279 HG23 THR P 17 -4.904 -3.306 8.949 1.00 0.00 PROA
+ATOM 280 C THR P 17 -4.211 0.834 6.971 1.00 0.00 PROA
+ATOM 281 O THR P 17 -3.964 1.570 7.907 1.00 0.00 PROA
+ATOM 282 N THR P 18 -4.838 1.226 5.890 1.00 0.00 PROA
+ATOM 283 HN THR P 18 -5.032 0.618 5.124 1.00 0.00 PROA
+ATOM 284 CA THR P 18 -5.298 2.643 5.765 1.00 0.00 PROA
+ATOM 285 HA THR P 18 -5.145 3.137 6.713 1.00 0.00 PROA
+ATOM 286 CB THR P 18 -4.495 3.335 4.659 1.00 0.00 PROA
+ATOM 287 HB THR P 18 -3.425 3.041 4.699 1.00 0.00 PROA
+ATOM 288 OG1 THR P 18 -4.633 4.727 4.928 1.00 0.00 PROA
+ATOM 289 HG1 THR P 18 -4.135 5.179 4.243 1.00 0.00 PROA
+ATOM 290 CG2 THR P 18 -5.134 3.128 3.288 1.00 0.00 PROA
+ATOM 291 HG21 THR P 18 -6.085 3.699 3.220 1.00 0.00 PROA
+ATOM 292 HG22 THR P 18 -5.355 2.050 3.133 1.00 0.00 PROA
+ATOM 293 HG23 THR P 18 -4.447 3.487 2.492 1.00 0.00 PROA
+ATOM 294 C THR P 18 -6.789 2.682 5.411 1.00 0.00 PROA
+ATOM 295 O THR P 18 -7.286 1.830 4.693 1.00 0.00 PROA
+ATOM 296 N GLU P 19 -7.472 3.665 5.929 1.00 0.00 PROA
+ATOM 297 HN GLU P 19 -7.070 4.355 6.526 1.00 0.00 PROA
+ATOM 298 CA GLU P 19 -8.928 3.784 5.629 1.00 0.00 PROA
+ATOM 299 HA GLU P 19 -9.328 2.792 5.478 1.00 0.00 PROA
+ATOM 300 CB GLU P 19 -9.627 4.475 6.800 1.00 0.00 PROA
+ATOM 301 HB1 GLU P 19 -10.239 5.322 6.424 1.00 0.00 PROA
+ATOM 302 HB2 GLU P 19 -8.869 4.868 7.510 1.00 0.00 PROA
+ATOM 303 CG GLU P 19 -10.527 3.464 7.513 1.00 0.00 PROA
+ATOM 304 HG1 GLU P 19 -9.914 2.625 7.907 1.00 0.00 PROA
+ATOM 305 HG2 GLU P 19 -11.280 3.062 6.802 1.00 0.00 PROA
+ATOM 306 CD GLU P 19 -11.244 4.157 8.673 1.00 0.00 PROA
+ATOM 307 OE1 GLU P 19 -10.552 4.850 9.401 1.00 0.00 PROA
+ATOM 308 OE2 GLU P 19 -12.443 3.954 8.767 1.00 0.00 PROA
+ATOM 309 C GLU P 19 -9.130 4.606 4.354 1.00 0.00 PROA
+ATOM 310 O GLU P 19 -8.688 5.735 4.266 1.00 0.00 PROA
+ATOM 311 N ALA P 20 -9.790 4.021 3.391 1.00 0.00 PROA
+ATOM 312 HN ALA P 20 -10.152 3.095 3.461 1.00 0.00 PROA
+ATOM 313 CA ALA P 20 -10.029 4.752 2.111 1.00 0.00 PROA
+ATOM 314 HA ALA P 20 -9.928 5.811 2.298 1.00 0.00 PROA
+ATOM 315 CB ALA P 20 -9.008 4.287 1.073 1.00 0.00 PROA
+ATOM 316 HB1 ALA P 20 -8.854 3.190 1.154 1.00 0.00 PROA
+ATOM 317 HB2 ALA P 20 -8.035 4.795 1.245 1.00 0.00 PROA
+ATOM 318 HB3 ALA P 20 -9.375 4.519 0.051 1.00 0.00 PROA
+ATOM 319 C ALA P 20 -11.446 4.473 1.598 1.00 0.00 PROA
+ATOM 320 O ALA P 20 -12.020 3.441 1.883 1.00 0.00 PROA
+ATOM 321 N VAL P 21 -11.978 5.402 0.852 1.00 0.00 PROA
+ATOM 322 HN VAL P 21 -11.508 6.249 0.615 1.00 0.00 PROA
+ATOM 323 CA VAL P 21 -13.357 5.212 0.315 1.00 0.00 PROA
+ATOM 324 HA VAL P 21 -13.919 4.616 1.019 1.00 0.00 PROA
+ATOM 325 CB VAL P 21 -14.011 6.579 0.122 1.00 0.00 PROA
+ATOM 326 HB VAL P 21 -14.390 6.954 1.097 1.00 0.00 PROA
+ATOM 327 CG1 VAL P 21 -12.975 7.556 -0.439 1.00 0.00 PROA
+ATOM 328 HG11 VAL P 21 -12.464 7.108 -1.318 1.00 0.00 PROA
+ATOM 329 HG12 VAL P 21 -12.212 7.784 0.336 1.00 0.00 PROA
+ATOM 330 HG13 VAL P 21 -13.475 8.495 -0.760 1.00 0.00 PROA
+ATOM 331 CG2 VAL P 21 -15.169 6.449 -0.869 1.00 0.00 PROA
+ATOM 332 HG21 VAL P 21 -15.831 5.607 -0.574 1.00 0.00 PROA
+ATOM 333 HG22 VAL P 21 -14.774 6.249 -1.888 1.00 0.00 PROA
+ATOM 334 HG23 VAL P 21 -15.767 7.385 -0.876 1.00 0.00 PROA
+ATOM 335 C VAL P 21 -13.311 4.475 -1.028 1.00 0.00 PROA
+ATOM 336 O VAL P 21 -14.244 3.788 -1.393 1.00 0.00 PROA
+ATOM 337 N ASP P 22 -12.223 4.635 -1.736 1.00 0.00 PROA
+ATOM 338 HN ASP P 22 -11.455 5.197 -1.439 1.00 0.00 PROA
+ATOM 339 CA ASP P 22 -12.102 3.952 -3.059 1.00 0.00 PROA
+ATOM 340 HA ASP P 22 -12.760 3.096 -3.063 1.00 0.00 PROA
+ATOM 341 CB ASP P 22 -12.486 4.934 -4.163 1.00 0.00 PROA
+ATOM 342 HB1 ASP P 22 -13.592 4.995 -4.245 1.00 0.00 PROA
+ATOM 343 HB2 ASP P 22 -12.068 4.592 -5.134 1.00 0.00 PROA
+ATOM 344 CG ASP P 22 -11.925 6.316 -3.828 1.00 0.00 PROA
+ATOM 345 OD1 ASP P 22 -11.033 6.349 -2.997 1.00 0.00 PROA
+ATOM 346 OD2 ASP P 22 -12.420 7.260 -4.422 1.00 0.00 PROA
+ATOM 347 C ASP P 22 -10.663 3.471 -3.281 1.00 0.00 PROA
+ATOM 348 O ASP P 22 -9.794 3.702 -2.464 1.00 0.00 PROA
+ATOM 349 N ALA P 23 -10.446 2.813 -4.387 1.00 0.00 PROA
+ATOM 350 HN ALA P 23 -11.157 2.626 -5.060 1.00 0.00 PROA
+ATOM 351 CA ALA P 23 -9.075 2.304 -4.683 1.00 0.00 PROA
+ATOM 352 HA ALA P 23 -8.665 1.880 -3.778 1.00 0.00 PROA
+ATOM 353 CB ALA P 23 -9.163 1.247 -5.783 1.00 0.00 PROA
+ATOM 354 HB1 ALA P 23 -9.758 1.634 -6.637 1.00 0.00 PROA
+ATOM 355 HB2 ALA P 23 -9.658 0.333 -5.391 1.00 0.00 PROA
+ATOM 356 HB3 ALA P 23 -8.144 0.994 -6.147 1.00 0.00 PROA
+ATOM 357 C ALA P 23 -8.168 3.449 -5.149 1.00 0.00 PROA
+ATOM 358 O ALA P 23 -7.017 3.524 -4.771 1.00 0.00 PROA
+ATOM 359 N ALA P 24 -8.708 4.317 -5.959 1.00 0.00 PROA
+ATOM 360 HN ALA P 24 -9.654 4.263 -6.270 1.00 0.00 PROA
+ATOM 361 CA ALA P 24 -7.886 5.458 -6.459 1.00 0.00 PROA
+ATOM 362 HA ALA P 24 -7.095 5.063 -7.079 1.00 0.00 PROA
+ATOM 363 CB ALA P 24 -8.779 6.404 -7.260 1.00 0.00 PROA
+ATOM 364 HB1 ALA P 24 -9.597 6.794 -6.617 1.00 0.00 PROA
+ATOM 365 HB2 ALA P 24 -9.231 5.862 -8.118 1.00 0.00 PROA
+ATOM 366 HB3 ALA P 24 -8.181 7.263 -7.633 1.00 0.00 PROA
+ATOM 367 C ALA P 24 -7.259 6.216 -5.287 1.00 0.00 PROA
+ATOM 368 O ALA P 24 -6.061 6.419 -5.245 1.00 0.00 PROA
+ATOM 369 N THR P 25 -8.080 6.621 -4.358 1.00 0.00 PROA
+ATOM 370 HN THR P 25 -9.063 6.459 -4.385 1.00 0.00 PROA
+ATOM 371 CA THR P 25 -7.539 7.367 -3.186 1.00 0.00 PROA
+ATOM 372 HA THR P 25 -6.955 8.198 -3.551 1.00 0.00 PROA
+ATOM 373 CB THR P 25 -8.702 7.863 -2.321 1.00 0.00 PROA
+ATOM 374 HB THR P 25 -9.550 8.207 -2.951 1.00 0.00 PROA
+ATOM 375 OG1 THR P 25 -8.164 8.955 -1.582 1.00 0.00 PROA
+ATOM 376 HG1 THR P 25 -8.880 9.281 -1.032 1.00 0.00 PROA
+ATOM 377 CG2 THR P 25 -9.107 6.829 -1.275 1.00 0.00 PROA
+ATOM 378 HG21 THR P 25 -8.317 6.741 -0.499 1.00 0.00 PROA
+ATOM 379 HG22 THR P 25 -9.243 5.837 -1.757 1.00 0.00 PROA
+ATOM 380 HG23 THR P 25 -10.054 7.139 -0.783 1.00 0.00 PROA
+ATOM 381 C THR P 25 -6.628 6.456 -2.356 1.00 0.00 PROA
+ATOM 382 O THR P 25 -5.731 6.920 -1.681 1.00 0.00 PROA
+ATOM 383 N ALA P 26 -6.878 5.175 -2.426 1.00 0.00 PROA
+ATOM 384 HN ALA P 26 -7.614 4.788 -2.976 1.00 0.00 PROA
+ATOM 385 CA ALA P 26 -6.028 4.225 -1.650 1.00 0.00 PROA
+ATOM 386 HA ALA P 26 -5.953 4.586 -0.635 1.00 0.00 PROA
+ATOM 387 CB ALA P 26 -6.664 2.836 -1.683 1.00 0.00 PROA
+ATOM 388 HB1 ALA P 26 -6.585 2.404 -2.704 1.00 0.00 PROA
+ATOM 389 HB2 ALA P 26 -7.739 2.906 -1.409 1.00 0.00 PROA
+ATOM 390 HB3 ALA P 26 -6.140 2.163 -0.971 1.00 0.00 PROA
+ATOM 391 C ALA P 26 -4.625 4.160 -2.263 1.00 0.00 PROA
+ATOM 392 O ALA P 26 -3.639 4.083 -1.557 1.00 0.00 PROA
+ATOM 393 N GLU P 27 -4.566 4.197 -3.569 1.00 0.00 PROA
+ATOM 394 HN GLU P 27 -5.373 4.262 -4.151 1.00 0.00 PROA
+ATOM 395 CA GLU P 27 -3.240 4.141 -4.246 1.00 0.00 PROA
+ATOM 396 HA GLU P 27 -2.743 3.229 -3.951 1.00 0.00 PROA
+ATOM 397 CB GLU P 27 -3.454 4.176 -5.758 1.00 0.00 PROA
+ATOM 398 HB1 GLU P 27 -2.481 4.341 -6.269 1.00 0.00 PROA
+ATOM 399 HB2 GLU P 27 -4.142 5.009 -6.019 1.00 0.00 PROA
+ATOM 400 CG GLU P 27 -4.058 2.847 -6.217 1.00 0.00 PROA
+ATOM 401 HG1 GLU P 27 -5.094 2.750 -5.829 1.00 0.00 PROA
+ATOM 402 HG2 GLU P 27 -3.445 2.003 -5.835 1.00 0.00 PROA
+ATOM 403 CD GLU P 27 -4.083 2.805 -7.746 1.00 0.00 PROA
+ATOM 404 OE1 GLU P 27 -3.856 3.857 -8.321 1.00 0.00 PROA
+ATOM 405 OE2 GLU P 27 -4.328 1.723 -8.254 1.00 0.00 PROA
+ATOM 406 C GLU P 27 -2.382 5.340 -3.828 1.00 0.00 PROA
+ATOM 407 O GLU P 27 -1.185 5.221 -3.659 1.00 0.00 PROA
+ATOM 408 N LYS P 28 -3.015 6.470 -3.673 1.00 0.00 PROA
+ATOM 409 HN LYS P 28 -3.998 6.570 -3.808 1.00 0.00 PROA
+ATOM 410 CA LYS P 28 -2.252 7.690 -3.273 1.00 0.00 PROA
+ATOM 411 HA LYS P 28 -1.295 7.675 -3.774 1.00 0.00 PROA
+ATOM 412 CB LYS P 28 -3.053 8.928 -3.673 1.00 0.00 PROA
+ATOM 413 HB1 LYS P 28 -2.532 9.843 -3.318 1.00 0.00 PROA
+ATOM 414 HB2 LYS P 28 -4.062 8.887 -3.211 1.00 0.00 PROA
+ATOM 415 CG LYS P 28 -3.184 8.967 -5.199 1.00 0.00 PROA
+ATOM 416 HG1 LYS P 28 -2.976 7.959 -5.617 1.00 0.00 PROA
+ATOM 417 HG2 LYS P 28 -2.450 9.688 -5.618 1.00 0.00 PROA
+ATOM 418 CD LYS P 28 -4.605 9.399 -5.579 1.00 0.00 PROA
+ATOM 419 HD1 LYS P 28 -5.340 8.686 -5.147 1.00 0.00 PROA
+ATOM 420 HD2 LYS P 28 -4.712 9.399 -6.685 1.00 0.00 PROA
+ATOM 421 CE LYS P 28 -4.873 10.806 -5.036 1.00 0.00 PROA
+ATOM 422 HE1 LYS P 28 -3.943 11.413 -5.076 1.00 0.00 PROA
+ATOM 423 HE2 LYS P 28 -5.246 10.746 -3.991 1.00 0.00 PROA
+ATOM 424 NZ LYS P 28 -5.909 11.492 -5.859 1.00 0.00 PROA
+ATOM 425 HZ1 LYS P 28 -6.793 10.945 -5.831 1.00 0.00 PROA
+ATOM 426 HZ2 LYS P 28 -5.578 11.566 -6.842 1.00 0.00 PROA
+ATOM 427 HZ3 LYS P 28 -6.079 12.445 -5.478 1.00 0.00 PROA
+ATOM 428 C LYS P 28 -2.012 7.701 -1.759 1.00 0.00 PROA
+ATOM 429 O LYS P 28 -0.940 8.046 -1.302 1.00 0.00 PROA
+ATOM 430 N VAL P 29 -3.013 7.323 -1.014 1.00 0.00 PROA
+ATOM 431 HN VAL P 29 -3.893 7.036 -1.383 1.00 0.00 PROA
+ATOM 432 CA VAL P 29 -2.856 7.312 0.469 1.00 0.00 PROA
+ATOM 433 HA VAL P 29 -2.684 8.325 0.802 1.00 0.00 PROA
+ATOM 434 CB VAL P 29 -4.124 6.745 1.100 1.00 0.00 PROA
+ATOM 435 HB VAL P 29 -4.441 5.834 0.549 1.00 0.00 PROA
+ATOM 436 CG1 VAL P 29 -3.845 6.393 2.562 1.00 0.00 PROA
+ATOM 437 HG11 VAL P 29 -3.206 7.173 3.027 1.00 0.00 PROA
+ATOM 438 HG12 VAL P 29 -3.315 5.418 2.622 1.00 0.00 PROA
+ATOM 439 HG13 VAL P 29 -4.800 6.335 3.126 1.00 0.00 PROA
+ATOM 440 CG2 VAL P 29 -5.233 7.797 1.037 1.00 0.00 PROA
+ATOM 441 HG21 VAL P 29 -5.200 8.329 0.062 1.00 0.00 PROA
+ATOM 442 HG22 VAL P 29 -5.096 8.540 1.851 1.00 0.00 PROA
+ATOM 443 HG23 VAL P 29 -6.225 7.307 1.140 1.00 0.00 PROA
+ATOM 444 C VAL P 29 -1.658 6.449 0.869 1.00 0.00 PROA
+ATOM 445 O VAL P 29 -0.759 6.907 1.548 1.00 0.00 PROA
+ATOM 446 N PHE P 30 -1.666 5.217 0.439 1.00 0.00 PROA
+ATOM 447 HN PHE P 30 -2.398 4.834 -0.119 1.00 0.00 PROA
+ATOM 448 CA PHE P 30 -0.528 4.320 0.792 1.00 0.00 PROA
+ATOM 449 HA PHE P 30 -0.426 4.308 1.867 1.00 0.00 PROA
+ATOM 450 CB PHE P 30 -0.802 2.909 0.262 1.00 0.00 PROA
+ATOM 451 HB1 PHE P 30 0.155 2.367 0.110 1.00 0.00 PROA
+ATOM 452 HB2 PHE P 30 -1.365 2.964 -0.694 1.00 0.00 PROA
+ATOM 453 CG PHE P 30 -1.647 2.113 1.269 1.00 0.00 PROA
+ATOM 454 CD1 PHE P 30 -1.175 1.860 2.549 1.00 0.00 PROA
+ATOM 455 HD1 PHE P 30 -0.204 2.228 2.846 1.00 0.00 PROA
+ATOM 456 CE1 PHE P 30 -1.941 1.139 3.447 1.00 0.00 PROA
+ATOM 457 HE1 PHE P 30 -1.567 0.948 4.442 1.00 0.00 PROA
+ATOM 458 CZ PHE P 30 -3.175 0.665 3.077 1.00 0.00 PROA
+ATOM 459 HZ PHE P 30 -3.770 0.099 3.779 1.00 0.00 PROA
+ATOM 460 CD2 PHE P 30 -2.895 1.631 0.911 1.00 0.00 PROA
+ATOM 461 HD2 PHE P 30 -3.279 1.820 -0.081 1.00 0.00 PROA
+ATOM 462 CE2 PHE P 30 -3.652 0.911 1.813 1.00 0.00 PROA
+ATOM 463 HE2 PHE P 30 -4.624 0.539 1.523 1.00 0.00 PROA
+ATOM 464 C PHE P 30 0.769 4.851 0.169 1.00 0.00 PROA
+ATOM 465 O PHE P 30 1.797 4.892 0.814 1.00 0.00 PROA
+ATOM 466 N LYS P 31 0.697 5.245 -1.075 1.00 0.00 PROA
+ATOM 467 HN LYS P 31 -0.141 5.214 -1.614 1.00 0.00 PROA
+ATOM 468 CA LYS P 31 1.924 5.773 -1.741 1.00 0.00 PROA
+ATOM 469 HA LYS P 31 2.643 4.971 -1.815 1.00 0.00 PROA
+ATOM 470 CB LYS P 31 1.560 6.300 -3.128 1.00 0.00 PROA
+ATOM 471 HB1 LYS P 31 0.797 7.102 -3.036 1.00 0.00 PROA
+ATOM 472 HB2 LYS P 31 1.141 5.476 -3.744 1.00 0.00 PROA
+ATOM 473 CG LYS P 31 2.818 6.858 -3.798 1.00 0.00 PROA
+ATOM 474 HG1 LYS P 31 3.716 6.553 -3.220 1.00 0.00 PROA
+ATOM 475 HG2 LYS P 31 2.768 7.968 -3.824 1.00 0.00 PROA
+ATOM 476 CD LYS P 31 2.913 6.313 -5.225 1.00 0.00 PROA
+ATOM 477 HD1 LYS P 31 1.946 6.466 -5.750 1.00 0.00 PROA
+ATOM 478 HD2 LYS P 31 3.138 5.225 -5.197 1.00 0.00 PROA
+ATOM 479 CE LYS P 31 4.027 7.051 -5.971 1.00 0.00 PROA
+ATOM 480 HE1 LYS P 31 4.328 6.475 -6.872 1.00 0.00 PROA
+ATOM 481 HE2 LYS P 31 4.901 7.197 -5.301 1.00 0.00 PROA
+ATOM 482 NZ LYS P 31 3.558 8.393 -6.417 1.00 0.00 PROA
+ATOM 483 HZ1 LYS P 31 3.277 8.956 -5.589 1.00 0.00 PROA
+ATOM 484 HZ2 LYS P 31 2.743 8.282 -7.053 1.00 0.00 PROA
+ATOM 485 HZ3 LYS P 31 4.327 8.879 -6.921 1.00 0.00 PROA
+ATOM 486 C LYS P 31 2.521 6.902 -0.903 1.00 0.00 PROA
+ATOM 487 O LYS P 31 3.724 7.036 -0.802 1.00 0.00 PROA
+ATOM 488 N GLN P 32 1.664 7.692 -0.318 1.00 0.00 PROA
+ATOM 489 HN GLN P 32 0.676 7.589 -0.405 1.00 0.00 PROA
+ATOM 490 CA GLN P 32 2.162 8.811 0.528 1.00 0.00 PROA
+ATOM 491 HA GLN P 32 2.870 9.387 -0.049 1.00 0.00 PROA
+ATOM 492 CB GLN P 32 0.977 9.679 0.954 1.00 0.00 PROA
+ATOM 493 HB1 GLN P 32 0.370 9.138 1.710 1.00 0.00 PROA
+ATOM 494 HB2 GLN P 32 0.338 9.899 0.072 1.00 0.00 PROA
+ATOM 495 CG GLN P 32 1.498 10.987 1.552 1.00 0.00 PROA
+ATOM 496 HG1 GLN P 32 2.470 10.809 2.059 1.00 0.00 PROA
+ATOM 497 HG2 GLN P 32 0.768 11.380 2.292 1.00 0.00 PROA
+ATOM 498 CD GLN P 32 1.689 12.012 0.432 1.00 0.00 PROA
+ATOM 499 OE1 GLN P 32 0.814 12.229 -0.382 1.00 0.00 PROA
+ATOM 500 NE2 GLN P 32 2.817 12.664 0.356 1.00 0.00 PROA
+ATOM 501 HE21 GLN P 32 2.957 13.337 -0.370 1.00 0.00 PROA
+ATOM 502 HE22 GLN P 32 3.541 12.490 1.024 1.00 0.00 PROA
+ATOM 503 C GLN P 32 2.864 8.248 1.766 1.00 0.00 PROA
+ATOM 504 O GLN P 32 3.748 8.870 2.321 1.00 0.00 PROA
+ATOM 505 N TYR P 33 2.453 7.076 2.171 1.00 0.00 PROA
+ATOM 506 HN TYR P 33 1.726 6.565 1.719 1.00 0.00 PROA
+ATOM 507 CA TYR P 33 3.087 6.449 3.367 1.00 0.00 PROA
+ATOM 508 HA TYR P 33 3.263 7.219 4.104 1.00 0.00 PROA
+ATOM 509 CB TYR P 33 2.153 5.373 3.922 1.00 0.00 PROA
+ATOM 510 HB1 TYR P 33 1.898 4.637 3.130 1.00 0.00 PROA
+ATOM 511 HB2 TYR P 33 1.227 5.836 4.326 1.00 0.00 PROA
+ATOM 512 CG TYR P 33 2.858 4.632 5.060 1.00 0.00 PROA
+ATOM 513 CD1 TYR P 33 3.761 3.627 4.784 1.00 0.00 PROA
+ATOM 514 HD1 TYR P 33 3.972 3.363 3.758 1.00 0.00 PROA
+ATOM 515 CE1 TYR P 33 4.397 2.957 5.808 1.00 0.00 PROA
+ATOM 516 HE1 TYR P 33 5.101 2.171 5.578 1.00 0.00 PROA
+ATOM 517 CZ TYR P 33 4.141 3.283 7.124 1.00 0.00 PROA
+ATOM 518 OH TYR P 33 4.779 2.613 8.148 1.00 0.00 PROA
+ATOM 519 HH TYR P 33 5.566 2.198 7.786 1.00 0.00 PROA
+ATOM 520 CD2 TYR P 33 2.601 4.959 6.376 1.00 0.00 PROA
+ATOM 521 HD2 TYR P 33 1.896 5.745 6.606 1.00 0.00 PROA
+ATOM 522 CE2 TYR P 33 3.238 4.289 7.400 1.00 0.00 PROA
+ATOM 523 HE2 TYR P 33 3.028 4.554 8.426 1.00 0.00 PROA
+ATOM 524 C TYR P 33 4.428 5.815 2.979 1.00 0.00 PROA
+ATOM 525 O TYR P 33 5.450 6.110 3.566 1.00 0.00 PROA
+ATOM 526 N ALA P 34 4.392 4.958 1.998 1.00 0.00 PROA
+ATOM 527 HN ALA P 34 3.554 4.713 1.517 1.00 0.00 PROA
+ATOM 528 CA ALA P 34 5.655 4.296 1.553 1.00 0.00 PROA
+ATOM 529 HA ALA P 34 5.977 3.617 2.328 1.00 0.00 PROA
+ATOM 530 CB ALA P 34 5.391 3.543 0.251 1.00 0.00 PROA
+ATOM 531 HB1 ALA P 34 4.590 4.051 -0.328 1.00 0.00 PROA
+ATOM 532 HB2 ALA P 34 5.064 2.505 0.474 1.00 0.00 PROA
+ATOM 533 HB3 ALA P 34 6.315 3.519 -0.366 1.00 0.00 PROA
+ATOM 534 C ALA P 34 6.747 5.346 1.321 1.00 0.00 PROA
+ATOM 535 O ALA P 34 7.920 5.072 1.481 1.00 0.00 PROA
+ATOM 536 N ASN P 35 6.335 6.526 0.948 1.00 0.00 PROA
+ATOM 537 HN ASN P 35 5.373 6.753 0.817 1.00 0.00 PROA
+ATOM 538 CA ASN P 35 7.333 7.607 0.699 1.00 0.00 PROA
+ATOM 539 HA ASN P 35 8.067 7.240 -0.003 1.00 0.00 PROA
+ATOM 540 CB ASN P 35 6.612 8.830 0.136 1.00 0.00 PROA
+ATOM 541 HB1 ASN P 35 5.985 9.295 0.927 1.00 0.00 PROA
+ATOM 542 HB2 ASN P 35 5.962 8.527 -0.712 1.00 0.00 PROA
+ATOM 543 CG ASN P 35 7.646 9.846 -0.355 1.00 0.00 PROA
+ATOM 544 OD1 ASN P 35 8.378 9.599 -1.293 1.00 0.00 PROA
+ATOM 545 ND2 ASN P 35 7.739 10.998 0.251 1.00 0.00 PROA
+ATOM 546 HD21 ASN P 35 8.409 11.673 -0.058 1.00 0.00 PROA
+ATOM 547 HD22 ASN P 35 7.140 11.206 1.024 1.00 0.00 PROA
+ATOM 548 C ASN P 35 8.040 7.987 2.004 1.00 0.00 PROA
+ATOM 549 O ASN P 35 9.203 8.340 2.004 1.00 0.00 PROA
+ATOM 550 N ASP P 36 7.321 7.905 3.090 1.00 0.00 PROA
+ATOM 551 HN ASP P 36 6.368 7.613 3.095 1.00 0.00 PROA
+ATOM 552 CA ASP P 36 7.935 8.261 4.404 1.00 0.00 PROA
+ATOM 553 HA ASP P 36 8.432 9.214 4.302 1.00 0.00 PROA
+ATOM 554 CB ASP P 36 6.839 8.336 5.465 1.00 0.00 PROA
+ATOM 555 HB1 ASP P 36 7.288 8.246 6.477 1.00 0.00 PROA
+ATOM 556 HB2 ASP P 36 6.111 7.510 5.314 1.00 0.00 PROA
+ATOM 557 CG ASP P 36 6.114 9.679 5.349 1.00 0.00 PROA
+ATOM 558 OD1 ASP P 36 6.773 10.673 5.604 1.00 0.00 PROA
+ATOM 559 OD2 ASP P 36 4.942 9.634 5.012 1.00 0.00 PROA
+ATOM 560 C ASP P 36 8.973 7.208 4.814 1.00 0.00 PROA
+ATOM 561 O ASP P 36 9.514 7.262 5.902 1.00 0.00 PROA
+ATOM 562 N ASN P 37 9.223 6.272 3.932 1.00 0.00 PROA
+ATOM 563 HN ASN P 37 8.774 6.228 3.043 1.00 0.00 PROA
+ATOM 564 CA ASN P 37 10.226 5.203 4.244 1.00 0.00 PROA
+ATOM 565 HA ASN P 37 10.768 5.492 5.132 1.00 0.00 PROA
+ATOM 566 CB ASN P 37 9.496 3.878 4.465 1.00 0.00 PROA
+ATOM 567 HB1 ASN P 37 10.234 3.060 4.607 1.00 0.00 PROA
+ATOM 568 HB2 ASN P 37 8.861 3.646 3.584 1.00 0.00 PROA
+ATOM 569 CG ASN P 37 8.615 3.988 5.711 1.00 0.00 PROA
+ATOM 570 OD1 ASN P 37 8.880 3.378 6.728 1.00 0.00 PROA
+ATOM 571 ND2 ASN P 37 7.559 4.754 5.675 1.00 0.00 PROA
+ATOM 572 HD21 ASN P 37 6.973 4.836 6.481 1.00 0.00 PROA
+ATOM 573 HD22 ASN P 37 7.336 5.259 4.841 1.00 0.00 PROA
+ATOM 574 C ASN P 37 11.217 5.050 3.084 1.00 0.00 PROA
+ATOM 575 O ASN P 37 12.339 4.625 3.277 1.00 0.00 PROA
+ATOM 576 N GLY P 38 10.778 5.401 1.903 1.00 0.00 PROA
+ATOM 577 HN GLY P 38 9.857 5.749 1.744 1.00 0.00 PROA
+ATOM 578 CA GLY P 38 11.677 5.286 0.718 1.00 0.00 PROA
+ATOM 579 HA1 GLY P 38 12.698 5.232 1.067 1.00 0.00 PROA
+ATOM 580 HA2 GLY P 38 11.541 6.160 0.099 1.00 0.00 PROA
+ATOM 581 C GLY P 38 11.343 4.029 -0.088 1.00 0.00 PROA
+ATOM 582 O GLY P 38 12.215 3.240 -0.398 1.00 0.00 PROA
+ATOM 583 N VAL P 39 10.082 3.872 -0.408 1.00 0.00 PROA
+ATOM 584 HN VAL P 39 9.371 4.521 -0.148 1.00 0.00 PROA
+ATOM 585 CA VAL P 39 9.654 2.674 -1.200 1.00 0.00 PROA
+ATOM 586 HA VAL P 39 10.538 2.146 -1.527 1.00 0.00 PROA
+ATOM 587 CB VAL P 39 8.785 1.778 -0.316 1.00 0.00 PROA
+ATOM 588 HB VAL P 39 7.810 2.275 -0.122 1.00 0.00 PROA
+ATOM 589 CG1 VAL P 39 8.551 0.443 -1.028 1.00 0.00 PROA
+ATOM 590 HG11 VAL P 39 9.518 0.024 -1.381 1.00 0.00 PROA
+ATOM 591 HG12 VAL P 39 7.888 0.594 -1.906 1.00 0.00 PROA
+ATOM 592 HG13 VAL P 39 8.085 -0.282 -0.328 1.00 0.00 PROA
+ATOM 593 CG2 VAL P 39 9.510 1.523 1.007 1.00 0.00 PROA
+ATOM 594 HG21 VAL P 39 9.539 2.454 1.612 1.00 0.00 PROA
+ATOM 595 HG22 VAL P 39 10.553 1.196 0.810 1.00 0.00 PROA
+ATOM 596 HG23 VAL P 39 8.976 0.740 1.586 1.00 0.00 PROA
+ATOM 597 C VAL P 39 8.848 3.117 -2.426 1.00 0.00 PROA
+ATOM 598 O VAL P 39 7.652 3.318 -2.344 1.00 0.00 PROA
+ATOM 599 N ASP P 40 9.528 3.258 -3.538 1.00 0.00 PROA
+ATOM 600 HN ASP P 40 10.509 3.090 -3.602 1.00 0.00 PROA
+ATOM 601 CA ASP P 40 8.827 3.690 -4.789 1.00 0.00 PROA
+ATOM 602 HA ASP P 40 7.762 3.601 -4.632 1.00 0.00 PROA
+ATOM 603 CB ASP P 40 9.208 5.139 -5.101 1.00 0.00 PROA
+ATOM 604 HB1 ASP P 40 8.693 5.473 -6.027 1.00 0.00 PROA
+ATOM 605 HB2 ASP P 40 10.307 5.216 -5.247 1.00 0.00 PROA
+ATOM 606 CG ASP P 40 8.787 6.035 -3.935 1.00 0.00 PROA
+ATOM 607 OD1 ASP P 40 9.169 5.697 -2.827 1.00 0.00 PROA
+ATOM 608 OD2 ASP P 40 8.107 7.008 -4.219 1.00 0.00 PROA
+ATOM 609 C ASP P 40 9.236 2.793 -5.962 1.00 0.00 PROA
+ATOM 610 O ASP P 40 10.392 2.738 -6.332 1.00 0.00 PROA
+ATOM 611 N GLY P 41 8.275 2.108 -6.519 1.00 0.00 PROA
+ATOM 612 HN GLY P 41 7.327 2.149 -6.214 1.00 0.00 PROA
+ATOM 613 CA GLY P 41 8.583 1.213 -7.670 1.00 0.00 PROA
+ATOM 614 HA1 GLY P 41 9.151 0.369 -7.307 1.00 0.00 PROA
+ATOM 615 HA2 GLY P 41 9.162 1.769 -8.392 1.00 0.00 PROA
+ATOM 616 C GLY P 41 7.287 0.722 -8.317 1.00 0.00 PROA
+ATOM 617 O GLY P 41 6.571 1.487 -8.932 1.00 0.00 PROA
+ATOM 618 N GLU P 42 7.014 -0.545 -8.162 1.00 0.00 PROA
+ATOM 619 HN GLU P 42 7.604 -1.174 -7.661 1.00 0.00 PROA
+ATOM 620 CA GLU P 42 5.765 -1.105 -8.753 1.00 0.00 PROA
+ATOM 621 HA GLU P 42 5.430 -0.441 -9.536 1.00 0.00 PROA
+ATOM 622 CB GLU P 42 6.054 -2.489 -9.311 1.00 0.00 PROA
+ATOM 623 HB1 GLU P 42 5.161 -2.869 -9.852 1.00 0.00 PROA
+ATOM 624 HB2 GLU P 42 6.293 -3.186 -8.479 1.00 0.00 PROA
+ATOM 625 CG GLU P 42 7.242 -2.407 -10.272 1.00 0.00 PROA
+ATOM 626 HG1 GLU P 42 8.083 -3.021 -9.885 1.00 0.00 PROA
+ATOM 627 HG2 GLU P 42 7.576 -1.352 -10.369 1.00 0.00 PROA
+ATOM 628 CD GLU P 42 6.818 -2.934 -11.644 1.00 0.00 PROA
+ATOM 629 OE1 GLU P 42 6.254 -2.140 -12.379 1.00 0.00 PROA
+ATOM 630 OE2 GLU P 42 7.081 -4.102 -11.880 1.00 0.00 PROA
+ATOM 631 C GLU P 42 4.692 -1.213 -7.673 1.00 0.00 PROA
+ATOM 632 O GLU P 42 5.001 -1.443 -6.522 1.00 0.00 PROA
+ATOM 633 N TRP P 43 3.457 -1.056 -8.070 1.00 0.00 PROA
+ATOM 634 HN TRP P 43 3.207 -0.886 -9.020 1.00 0.00 PROA
+ATOM 635 CA TRP P 43 2.343 -1.130 -7.075 1.00 0.00 PROA
+ATOM 636 HA TRP P 43 2.751 -1.433 -6.122 1.00 0.00 PROA
+ATOM 637 CB TRP P 43 1.697 0.244 -6.975 1.00 0.00 PROA
+ATOM 638 HB1 TRP P 43 0.683 0.156 -6.529 1.00 0.00 PROA
+ATOM 639 HB2 TRP P 43 1.613 0.699 -7.985 1.00 0.00 PROA
+ATOM 640 CG TRP P 43 2.573 1.127 -6.086 1.00 0.00 PROA
+ATOM 641 CD1 TRP P 43 3.740 1.623 -6.479 1.00 0.00 PROA
+ATOM 642 HD1 TRP P 43 4.222 1.510 -7.437 1.00 0.00 PROA
+ATOM 643 NE1 TRP P 43 4.179 2.297 -5.406 1.00 0.00 PROA
+ATOM 644 HE1 TRP P 43 5.027 2.777 -5.396 1.00 0.00 PROA
+ATOM 645 CE2 TRP P 43 3.336 2.255 -4.322 1.00 0.00 PROA
+ATOM 646 CD2 TRP P 43 2.306 1.476 -4.830 1.00 0.00 PROA
+ATOM 647 CE3 TRP P 43 1.220 1.177 -4.011 1.00 0.00 PROA
+ATOM 648 HE3 TRP P 43 0.401 0.575 -4.374 1.00 0.00 PROA
+ATOM 649 CZ3 TRP P 43 1.176 1.650 -2.715 1.00 0.00 PROA
+ATOM 650 HZ3 TRP P 43 0.332 1.414 -2.084 1.00 0.00 PROA
+ATOM 651 CZ2 TRP P 43 3.284 2.724 -3.026 1.00 0.00 PROA
+ATOM 652 HZ2 TRP P 43 4.081 3.331 -2.623 1.00 0.00 PROA
+ATOM 653 CH2 TRP P 43 2.205 2.421 -2.224 1.00 0.00 PROA
+ATOM 654 HH2 TRP P 43 2.167 2.789 -1.209 1.00 0.00 PROA
+ATOM 655 C TRP P 43 1.302 -2.160 -7.508 1.00 0.00 PROA
+ATOM 656 O TRP P 43 0.940 -2.232 -8.665 1.00 0.00 PROA
+ATOM 657 N THR P 44 0.846 -2.936 -6.556 1.00 0.00 PROA
+ATOM 658 HN THR P 44 1.148 -2.869 -5.608 1.00 0.00 PROA
+ATOM 659 CA THR P 44 -0.177 -3.982 -6.872 1.00 0.00 PROA
+ATOM 660 HA THR P 44 -0.449 -3.891 -7.913 1.00 0.00 PROA
+ATOM 661 CB THR P 44 0.417 -5.364 -6.586 1.00 0.00 PROA
+ATOM 662 HB THR P 44 -0.384 -6.119 -6.436 1.00 0.00 PROA
+ATOM 663 OG1 THR P 44 1.166 -5.198 -5.386 1.00 0.00 PROA
+ATOM 664 HG1 THR P 44 0.937 -4.328 -5.050 1.00 0.00 PROA
+ATOM 665 CG2 THR P 44 1.438 -5.765 -7.646 1.00 0.00 PROA
+ATOM 666 HG21 THR P 44 2.271 -5.030 -7.671 1.00 0.00 PROA
+ATOM 667 HG22 THR P 44 0.955 -5.789 -8.646 1.00 0.00 PROA
+ATOM 668 HG23 THR P 44 1.856 -6.767 -7.409 1.00 0.00 PROA
+ATOM 669 C THR P 44 -1.437 -3.780 -6.019 1.00 0.00 PROA
+ATOM 670 O THR P 44 -1.434 -3.037 -5.058 1.00 0.00 PROA
+ATOM 671 N TYR P 45 -2.486 -4.453 -6.402 1.00 0.00 PROA
+ATOM 672 HN TYR P 45 -2.481 -5.060 -7.193 1.00 0.00 PROA
+ATOM 673 CA TYR P 45 -3.771 -4.336 -5.649 1.00 0.00 PROA
+ATOM 674 HA TYR P 45 -3.558 -3.974 -4.654 1.00 0.00 PROA
+ATOM 675 CB TYR P 45 -4.683 -3.354 -6.409 1.00 0.00 PROA
+ATOM 676 HB1 TYR P 45 -5.144 -3.869 -7.279 1.00 0.00 PROA
+ATOM 677 HB2 TYR P 45 -4.088 -2.482 -6.754 1.00 0.00 PROA
+ATOM 678 CG TYR P 45 -5.834 -2.816 -5.514 1.00 0.00 PROA
+ATOM 679 CD1 TYR P 45 -6.710 -3.665 -4.843 1.00 0.00 PROA
+ATOM 680 HD1 TYR P 45 -6.598 -4.735 -4.938 1.00 0.00 PROA
+ATOM 681 CE1 TYR P 45 -7.721 -3.149 -4.057 1.00 0.00 PROA
+ATOM 682 HE1 TYR P 45 -8.390 -3.819 -3.538 1.00 0.00 PROA
+ATOM 683 CZ TYR P 45 -7.884 -1.789 -3.928 1.00 0.00 PROA
+ATOM 684 OH TYR P 45 -8.900 -1.276 -3.148 1.00 0.00 PROA
+ATOM 685 HH TYR P 45 -9.563 -1.961 -3.036 1.00 0.00 PROA
+ATOM 686 CD2 TYR P 45 -6.009 -1.456 -5.377 1.00 0.00 PROA
+ATOM 687 HD2 TYR P 45 -5.342 -0.779 -5.890 1.00 0.00 PROA
+ATOM 688 CE2 TYR P 45 -7.024 -0.948 -4.594 1.00 0.00 PROA
+ATOM 689 HE2 TYR P 45 -7.145 0.121 -4.503 1.00 0.00 PROA
+ATOM 690 C TYR P 45 -4.430 -5.718 -5.575 1.00 0.00 PROA
+ATOM 691 O TYR P 45 -4.613 -6.372 -6.583 1.00 0.00 PROA
+ATOM 692 N ASP P 46 -4.769 -6.130 -4.381 1.00 0.00 PROA
+ATOM 693 HN ASP P 46 -4.610 -5.595 -3.555 1.00 0.00 PROA
+ATOM 694 CA ASP P 46 -5.428 -7.463 -4.213 1.00 0.00 PROA
+ATOM 695 HA ASP P 46 -5.326 -8.014 -5.136 1.00 0.00 PROA
+ATOM 696 CB ASP P 46 -4.758 -8.209 -3.063 1.00 0.00 PROA
+ATOM 697 HB1 ASP P 46 -5.134 -7.821 -2.092 1.00 0.00 PROA
+ATOM 698 HB2 ASP P 46 -3.657 -8.065 -3.111 1.00 0.00 PROA
+ATOM 699 CG ASP P 46 -5.079 -9.701 -3.171 1.00 0.00 PROA
+ATOM 700 OD1 ASP P 46 -5.981 -10.007 -3.934 1.00 0.00 PROA
+ATOM 701 OD2 ASP P 46 -4.404 -10.450 -2.485 1.00 0.00 PROA
+ATOM 702 C ASP P 46 -6.918 -7.275 -3.896 1.00 0.00 PROA
+ATOM 703 O ASP P 46 -7.348 -7.468 -2.776 1.00 0.00 PROA
+ATOM 704 N ASP P 47 -7.675 -6.902 -4.890 1.00 0.00 PROA
+ATOM 705 HN ASP P 47 -7.331 -6.745 -5.812 1.00 0.00 PROA
+ATOM 706 CA ASP P 47 -9.135 -6.693 -4.658 1.00 0.00 PROA
+ATOM 707 HA ASP P 47 -9.255 -6.014 -3.827 1.00 0.00 PROA
+ATOM 708 CB ASP P 47 -9.765 -6.113 -5.924 1.00 0.00 PROA
+ATOM 709 HB1 ASP P 47 -9.872 -6.910 -6.691 1.00 0.00 PROA
+ATOM 710 HB2 ASP P 47 -9.121 -5.302 -6.328 1.00 0.00 PROA
+ATOM 711 CG ASP P 47 -11.145 -5.545 -5.587 1.00 0.00 PROA
+ATOM 712 OD1 ASP P 47 -11.204 -4.803 -4.621 1.00 0.00 PROA
+ATOM 713 OD2 ASP P 47 -12.063 -5.887 -6.314 1.00 0.00 PROA
+ATOM 714 C ASP P 47 -9.817 -8.022 -4.309 1.00 0.00 PROA
+ATOM 715 O ASP P 47 -11.022 -8.087 -4.169 1.00 0.00 PROA
+ATOM 716 N ALA P 48 -9.029 -9.055 -4.174 1.00 0.00 PROA
+ATOM 717 HN ALA P 48 -8.040 -9.008 -4.287 1.00 0.00 PROA
+ATOM 718 CA ALA P 48 -9.617 -10.385 -3.833 1.00 0.00 PROA
+ATOM 719 HA ALA P 48 -10.605 -10.443 -4.266 1.00 0.00 PROA
+ATOM 720 CB ALA P 48 -8.717 -11.486 -4.391 1.00 0.00 PROA
+ATOM 721 HB1 ALA P 48 -7.763 -11.523 -3.823 1.00 0.00 PROA
+ATOM 722 HB2 ALA P 48 -8.487 -11.281 -5.458 1.00 0.00 PROA
+ATOM 723 HB3 ALA P 48 -9.223 -12.471 -4.299 1.00 0.00 PROA
+ATOM 724 C ALA P 48 -9.733 -10.543 -2.313 1.00 0.00 PROA
+ATOM 725 O ALA P 48 -10.513 -11.338 -1.828 1.00 0.00 PROA
+ATOM 726 N THR P 49 -8.953 -9.783 -1.593 1.00 0.00 PROA
+ATOM 727 HN THR P 49 -8.311 -9.129 -1.986 1.00 0.00 PROA
+ATOM 728 CA THR P 49 -9.008 -9.880 -0.103 1.00 0.00 PROA
+ATOM 729 HA THR P 49 -9.991 -10.226 0.181 1.00 0.00 PROA
+ATOM 730 CB THR P 49 -7.931 -10.858 0.378 1.00 0.00 PROA
+ATOM 731 HB THR P 49 -7.905 -10.909 1.487 1.00 0.00 PROA
+ATOM 732 OG1 THR P 49 -6.708 -10.324 -0.119 1.00 0.00 PROA
+ATOM 733 HG1 THR P 49 -6.660 -10.587 -1.041 1.00 0.00 PROA
+ATOM 734 CG2 THR P 49 -8.073 -12.227 -0.285 1.00 0.00 PROA
+ATOM 735 HG21 THR P 49 -7.802 -12.160 -1.360 1.00 0.00 PROA
+ATOM 736 HG22 THR P 49 -9.124 -12.579 -0.205 1.00 0.00 PROA
+ATOM 737 HG23 THR P 49 -7.395 -12.957 0.207 1.00 0.00 PROA
+ATOM 738 C THR P 49 -8.765 -8.503 0.526 1.00 0.00 PROA
+ATOM 739 O THR P 49 -8.463 -8.398 1.698 1.00 0.00 PROA
+ATOM 740 N LYS P 50 -8.900 -7.477 -0.270 1.00 0.00 PROA
+ATOM 741 HN LYS P 50 -9.146 -7.561 -1.232 1.00 0.00 PROA
+ATOM 742 CA LYS P 50 -8.681 -6.098 0.261 1.00 0.00 PROA
+ATOM 743 HA LYS P 50 -8.734 -5.403 -0.564 1.00 0.00 PROA
+ATOM 744 CB LYS P 50 -9.754 -5.779 1.304 1.00 0.00 PROA
+ATOM 745 HB1 LYS P 50 -9.674 -4.714 1.610 1.00 0.00 PROA
+ATOM 746 HB2 LYS P 50 -9.609 -6.421 2.199 1.00 0.00 PROA
+ATOM 747 CG LYS P 50 -11.137 -6.040 0.700 1.00 0.00 PROA
+ATOM 748 HG1 LYS P 50 -11.189 -7.083 0.320 1.00 0.00 PROA
+ATOM 749 HG2 LYS P 50 -11.315 -5.341 -0.145 1.00 0.00 PROA
+ATOM 750 CD LYS P 50 -12.204 -5.829 1.777 1.00 0.00 PROA
+ATOM 751 HD1 LYS P 50 -13.042 -5.229 1.363 1.00 0.00 PROA
+ATOM 752 HD2 LYS P 50 -11.764 -5.284 2.639 1.00 0.00 PROA
+ATOM 753 CE LYS P 50 -12.722 -7.192 2.237 1.00 0.00 PROA
+ATOM 754 HE1 LYS P 50 -13.261 -7.695 1.406 1.00 0.00 PROA
+ATOM 755 HE2 LYS P 50 -13.397 -7.068 3.110 1.00 0.00 PROA
+ATOM 756 NZ LYS P 50 -11.588 -8.065 2.649 1.00 0.00 PROA
+ATOM 757 HZ1 LYS P 50 -11.286 -7.811 3.611 1.00 0.00 PROA
+ATOM 758 HZ2 LYS P 50 -10.793 -7.935 1.991 1.00 0.00 PROA
+ATOM 759 HZ3 LYS P 50 -11.892 -9.059 2.632 1.00 0.00 PROA
+ATOM 760 C LYS P 50 -7.292 -5.994 0.899 1.00 0.00 PROA
+ATOM 761 O LYS P 50 -7.162 -5.705 2.072 1.00 0.00 PROA
+ATOM 762 N THR P 51 -6.288 -6.235 0.103 1.00 0.00 PROA
+ATOM 763 HN THR P 51 -6.402 -6.471 -0.859 1.00 0.00 PROA
+ATOM 764 CA THR P 51 -4.889 -6.164 0.622 1.00 0.00 PROA
+ATOM 765 HA THR P 51 -4.893 -5.621 1.555 1.00 0.00 PROA
+ATOM 766 CB THR P 51 -4.382 -7.596 0.825 1.00 0.00 PROA
+ATOM 767 HB THR P 51 -4.060 -8.046 -0.138 1.00 0.00 PROA
+ATOM 768 OG1 THR P 51 -5.500 -8.305 1.349 1.00 0.00 PROA
+ATOM 769 HG1 THR P 51 -5.784 -8.903 0.654 1.00 0.00 PROA
+ATOM 770 CG2 THR P 51 -3.313 -7.681 1.906 1.00 0.00 PROA
+ATOM 771 HG21 THR P 51 -3.765 -7.501 2.905 1.00 0.00 PROA
+ATOM 772 HG22 THR P 51 -2.531 -6.912 1.726 1.00 0.00 PROA
+ATOM 773 HG23 THR P 51 -2.852 -8.692 1.903 1.00 0.00 PROA
+ATOM 774 C THR P 51 -3.991 -5.450 -0.405 1.00 0.00 PROA
+ATOM 775 O THR P 51 -3.755 -5.966 -1.479 1.00 0.00 PROA
+ATOM 776 N PHE P 52 -3.508 -4.279 -0.063 1.00 0.00 PROA
+ATOM 777 HN PHE P 52 -3.697 -3.838 0.811 1.00 0.00 PROA
+ATOM 778 CA PHE P 52 -2.630 -3.559 -1.021 1.00 0.00 PROA
+ATOM 779 HA PHE P 52 -3.038 -3.680 -2.013 1.00 0.00 PROA
+ATOM 780 CB PHE P 52 -2.568 -2.091 -0.645 1.00 0.00 PROA
+ATOM 781 HB1 PHE P 52 -1.511 -1.761 -0.554 1.00 0.00 PROA
+ATOM 782 HB2 PHE P 52 -3.106 -1.915 0.311 1.00 0.00 PROA
+ATOM 783 CG PHE P 52 -3.239 -1.259 -1.734 1.00 0.00 PROA
+ATOM 784 CD1 PHE P 52 -2.548 -0.886 -2.874 1.00 0.00 PROA
+ATOM 785 HD1 PHE P 52 -1.519 -1.189 -3.003 1.00 0.00 PROA
+ATOM 786 CE1 PHE P 52 -3.170 -0.128 -3.846 1.00 0.00 PROA
+ATOM 787 HE1 PHE P 52 -2.632 0.153 -4.740 1.00 0.00 PROA
+ATOM 788 CZ PHE P 52 -4.475 0.269 -3.674 1.00 0.00 PROA
+ATOM 789 HZ PHE P 52 -4.959 0.877 -4.424 1.00 0.00 PROA
+ATOM 790 CD2 PHE P 52 -4.545 -0.870 -1.588 1.00 0.00 PROA
+ATOM 791 HD2 PHE P 52 -5.095 -1.167 -0.707 1.00 0.00 PROA
+ATOM 792 CE2 PHE P 52 -5.162 -0.108 -2.547 1.00 0.00 PROA
+ATOM 793 HE2 PHE P 52 -6.190 0.196 -2.415 1.00 0.00 PROA
+ATOM 794 C PHE P 52 -1.220 -4.148 -0.952 1.00 0.00 PROA
+ATOM 795 O PHE P 52 -0.878 -4.820 0.000 1.00 0.00 PROA
+ATOM 796 N THR P 53 -0.429 -3.891 -1.950 1.00 0.00 PROA
+ATOM 797 HN THR P 53 -0.697 -3.346 -2.740 1.00 0.00 PROA
+ATOM 798 CA THR P 53 0.953 -4.434 -1.924 1.00 0.00 PROA
+ATOM 799 HA THR P 53 1.340 -4.338 -0.920 1.00 0.00 PROA
+ATOM 800 CB THR P 53 0.917 -5.899 -2.352 1.00 0.00 PROA
+ATOM 801 HB THR P 53 0.392 -6.018 -3.323 1.00 0.00 PROA
+ATOM 802 OG1 THR P 53 0.195 -6.561 -1.318 1.00 0.00 PROA
+ATOM 803 HG1 THR P 53 -0.304 -5.878 -0.864 1.00 0.00 PROA
+ATOM 804 CG2 THR P 53 2.309 -6.523 -2.335 1.00 0.00 PROA
+ATOM 805 HG21 THR P 53 2.809 -6.315 -1.365 1.00 0.00 PROA
+ATOM 806 HG22 THR P 53 2.927 -6.092 -3.152 1.00 0.00 PROA
+ATOM 807 HG23 THR P 53 2.232 -7.624 -2.466 1.00 0.00 PROA
+ATOM 808 C THR P 53 1.851 -3.649 -2.875 1.00 0.00 PROA
+ATOM 809 O THR P 53 1.457 -3.322 -3.971 1.00 0.00 PROA
+ATOM 810 N VAL P 54 3.040 -3.359 -2.425 1.00 0.00 PROA
+ATOM 811 HN VAL P 54 3.355 -3.618 -1.515 1.00 0.00 PROA
+ATOM 812 CA VAL P 54 3.996 -2.606 -3.285 1.00 0.00 PROA
+ATOM 813 HA VAL P 54 3.643 -2.647 -4.305 1.00 0.00 PROA
+ATOM 814 CB VAL P 54 4.077 -1.152 -2.797 1.00 0.00 PROA
+ATOM 815 HB VAL P 54 3.054 -0.725 -2.724 1.00 0.00 PROA
+ATOM 816 CG1 VAL P 54 4.745 -1.115 -1.432 1.00 0.00 PROA
+ATOM 817 HG11 VAL P 54 5.823 -1.365 -1.528 1.00 0.00 PROA
+ATOM 818 HG12 VAL P 54 4.268 -1.857 -0.757 1.00 0.00 PROA
+ATOM 819 HG13 VAL P 54 4.654 -0.098 -0.994 1.00 0.00 PROA
+ATOM 820 CG2 VAL P 54 4.903 -0.317 -3.776 1.00 0.00 PROA
+ATOM 821 HG21 VAL P 54 4.346 -0.183 -4.728 1.00 0.00 PROA
+ATOM 822 HG22 VAL P 54 5.863 -0.832 -3.996 1.00 0.00 PROA
+ATOM 823 HG23 VAL P 54 5.107 0.684 -3.340 1.00 0.00 PROA
+ATOM 824 C VAL P 54 5.370 -3.273 -3.189 1.00 0.00 PROA
+ATOM 825 O VAL P 54 5.701 -3.863 -2.179 1.00 0.00 PROA
+ATOM 826 N THR P 55 6.137 -3.172 -4.233 1.00 0.00 PROA
+ATOM 827 HN THR P 55 5.873 -2.683 -5.061 1.00 0.00 PROA
+ATOM 828 CA THR P 55 7.485 -3.812 -4.217 1.00 0.00 PROA
+ATOM 829 HA THR P 55 7.793 -3.942 -3.190 1.00 0.00 PROA
+ATOM 830 CB THR P 55 7.388 -5.161 -4.932 1.00 0.00 PROA
+ATOM 831 HB THR P 55 7.220 -5.024 -6.021 1.00 0.00 PROA
+ATOM 832 OG1 THR P 55 6.265 -5.806 -4.338 1.00 0.00 PROA
+ATOM 833 HG1 THR P 55 5.512 -5.234 -4.505 1.00 0.00 PROA
+ATOM 834 CG2 THR P 55 8.581 -6.064 -4.621 1.00 0.00 PROA
+ATOM 835 HG21 THR P 55 9.082 -5.727 -3.688 1.00 0.00 PROA
+ATOM 836 HG22 THR P 55 9.316 -6.020 -5.453 1.00 0.00 PROA
+ATOM 837 HG23 THR P 55 8.236 -7.111 -4.481 1.00 0.00 PROA
+ATOM 838 C THR P 55 8.503 -2.923 -4.940 1.00 0.00 PROA
+ATOM 839 O THR P 55 8.412 -2.718 -6.134 1.00 0.00 PROA
+ATOM 840 N GLU P 56 9.454 -2.415 -4.204 1.00 0.00 PROA
+ATOM 841 HN GLU P 56 9.536 -2.579 -3.224 1.00 0.00 PROA
+ATOM 842 CA GLU P 56 10.483 -1.540 -4.842 1.00 0.00 PROA
+ATOM 843 HA GLU P 56 9.981 -0.701 -5.300 1.00 0.00 PROA
+ATOM 844 CB GLU P 56 11.468 -1.062 -3.776 1.00 0.00 PROA
+ATOM 845 HB1 GLU P 56 12.427 -1.614 -3.877 1.00 0.00 PROA
+ATOM 846 HB2 GLU P 56 11.049 -1.253 -2.765 1.00 0.00 PROA
+ATOM 847 CG GLU P 56 11.713 0.436 -3.959 1.00 0.00 PROA
+ATOM 848 HG1 GLU P 56 10.788 1.001 -3.716 1.00 0.00 PROA
+ATOM 849 HG2 GLU P 56 12.002 0.645 -5.011 1.00 0.00 PROA
+ATOM 850 CD GLU P 56 12.840 0.882 -3.025 1.00 0.00 PROA
+ATOM 851 OE1 GLU P 56 12.820 0.421 -1.896 1.00 0.00 PROA
+ATOM 852 OE2 GLU P 56 13.656 1.658 -3.493 1.00 0.00 PROA
+ATOM 853 C GLU P 56 11.240 -2.317 -5.924 1.00 0.00 PROA
+ATOM 854 OT1 GLU P 56 10.918 -3.519 -6.124 1.00 0.00 PROA
+ATOM 855 OT2 GLU P 56 12.147 -1.715 -6.559 1.00 0.00 PROA
+TER 856 GLU 56
+END
diff --git a/tools/ch2lmp/example-cmap/1gb1.psf b/tools/ch2lmp/example-cmap/1gb1.psf
new file mode 100644
index 0000000000000000000000000000000000000000..d954b22be1b7541e25c217049c5205f3f66c971a
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1.psf
@@ -0,0 +1,3223 @@
+PSF EXT CMAP CHEQ XPLOR
+
+ 3 !NTITLE
+* GENERATED BY CHARMM-GUI (HTTP://WWW.CHARMM-GUI.ORG) V1.8 ON OCT, 05. 2016.
+* READ PDB, MANIPULATE STRUCTURE IF NEEDED, AND GENERATE TOPOLOGY FILE
+* DATE: 10/ 5/16 11:23:33 CREATED BY USER: apache
+
+ 855 !NATOM
+ 1 PROA 1 MET N NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 2 PROA 1 MET HT1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 3 PROA 1 MET HT2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 4 PROA 1 MET HT3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 5 PROA 1 MET CA CT1 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 6 PROA 1 MET HA HB1 0.100000 1.00800 0 0.00000 -0.301140E-02
+ 7 PROA 1 MET CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 8 PROA 1 MET HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 9 PROA 1 MET HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 10 PROA 1 MET CG CT2 -0.140000 12.0110 0 0.00000 -0.301140E-02
+ 11 PROA 1 MET HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 12 PROA 1 MET HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 13 PROA 1 MET SD S -0.900000E-01 32.0600 0 0.00000 -0.301140E-02
+ 14 PROA 1 MET CE CT3 -0.220000 12.0110 0 0.00000 -0.301140E-02
+ 15 PROA 1 MET HE1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 16 PROA 1 MET HE2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 17 PROA 1 MET HE3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 18 PROA 1 MET C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 19 PROA 1 MET O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 20 PROA 2 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 21 PROA 2 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 22 PROA 2 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 23 PROA 2 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 24 PROA 2 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 25 PROA 2 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 26 PROA 2 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 27 PROA 2 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 28 PROA 2 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 29 PROA 2 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 30 PROA 2 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 31 PROA 2 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 32 PROA 2 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 33 PROA 2 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 34 PROA 3 TYR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 35 PROA 3 TYR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 36 PROA 3 TYR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 37 PROA 3 TYR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 38 PROA 3 TYR CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 39 PROA 3 TYR HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 40 PROA 3 TYR HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 41 PROA 3 TYR CG CA 0.00000 12.0110 0 0.00000 -0.301140E-02
+ 42 PROA 3 TYR CD1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 43 PROA 3 TYR HD1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 44 PROA 3 TYR CE1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 45 PROA 3 TYR HE1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 46 PROA 3 TYR CZ CA 0.110000 12.0110 0 0.00000 -0.301140E-02
+ 47 PROA 3 TYR OH OH1 -0.540000 15.9990 0 0.00000 -0.301140E-02
+ 48 PROA 3 TYR HH H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 49 PROA 3 TYR CD2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 50 PROA 3 TYR HD2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 51 PROA 3 TYR CE2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 52 PROA 3 TYR HE2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 53 PROA 3 TYR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 54 PROA 3 TYR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 55 PROA 4 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 56 PROA 4 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 57 PROA 4 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 58 PROA 4 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 59 PROA 4 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 60 PROA 4 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 61 PROA 4 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 62 PROA 4 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 63 PROA 4 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 64 PROA 4 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 65 PROA 4 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 66 PROA 4 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 67 PROA 4 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 68 PROA 4 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 69 PROA 4 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 70 PROA 4 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 71 PROA 4 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 72 PROA 4 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 73 PROA 4 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 74 PROA 4 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 75 PROA 4 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 76 PROA 4 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 77 PROA 5 LEU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 78 PROA 5 LEU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 79 PROA 5 LEU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 80 PROA 5 LEU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 81 PROA 5 LEU CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 82 PROA 5 LEU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 83 PROA 5 LEU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 84 PROA 5 LEU CG CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 85 PROA 5 LEU HG HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 86 PROA 5 LEU CD1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 87 PROA 5 LEU HD11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 88 PROA 5 LEU HD12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 89 PROA 5 LEU HD13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 90 PROA 5 LEU CD2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 91 PROA 5 LEU HD21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 92 PROA 5 LEU HD22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 93 PROA 5 LEU HD23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 94 PROA 5 LEU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 95 PROA 5 LEU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 96 PROA 6 ILE N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 97 PROA 6 ILE HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 98 PROA 6 ILE CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 99 PROA 6 ILE HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 100 PROA 6 ILE CB CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 101 PROA 6 ILE HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 102 PROA 6 ILE CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 103 PROA 6 ILE HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 104 PROA 6 ILE HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 105 PROA 6 ILE HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 106 PROA 6 ILE CG1 CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 107 PROA 6 ILE HG11 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 108 PROA 6 ILE HG12 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 109 PROA 6 ILE CD CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 110 PROA 6 ILE HD1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 111 PROA 6 ILE HD2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 112 PROA 6 ILE HD3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 113 PROA 6 ILE C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 114 PROA 6 ILE O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 115 PROA 7 LEU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 116 PROA 7 LEU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 117 PROA 7 LEU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 118 PROA 7 LEU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 119 PROA 7 LEU CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 120 PROA 7 LEU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 121 PROA 7 LEU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 122 PROA 7 LEU CG CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 123 PROA 7 LEU HG HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 124 PROA 7 LEU CD1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 125 PROA 7 LEU HD11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 126 PROA 7 LEU HD12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 127 PROA 7 LEU HD13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 128 PROA 7 LEU CD2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 129 PROA 7 LEU HD21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 130 PROA 7 LEU HD22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 131 PROA 7 LEU HD23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 132 PROA 7 LEU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 133 PROA 7 LEU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 134 PROA 8 ASN N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 135 PROA 8 ASN HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 136 PROA 8 ASN CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 137 PROA 8 ASN HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 138 PROA 8 ASN CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 139 PROA 8 ASN HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 140 PROA 8 ASN HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 141 PROA 8 ASN CG CC 0.550000 12.0110 0 0.00000 -0.301140E-02
+ 142 PROA 8 ASN OD1 O -0.550000 15.9990 0 0.00000 -0.301140E-02
+ 143 PROA 8 ASN ND2 NH2 -0.620000 14.0070 0 0.00000 -0.301140E-02
+ 144 PROA 8 ASN HD21 H 0.320000 1.00800 0 0.00000 -0.301140E-02
+ 145 PROA 8 ASN HD22 H 0.300000 1.00800 0 0.00000 -0.301140E-02
+ 146 PROA 8 ASN C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 147 PROA 8 ASN O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 148 PROA 9 GLY N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 149 PROA 9 GLY HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 150 PROA 9 GLY CA CT2 -0.200000E-01 12.0110 0 0.00000 -0.301140E-02
+ 151 PROA 9 GLY HA1 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 152 PROA 9 GLY HA2 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 153 PROA 9 GLY C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 154 PROA 9 GLY O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 155 PROA 10 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 156 PROA 10 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 157 PROA 10 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 158 PROA 10 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 159 PROA 10 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 160 PROA 10 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 161 PROA 10 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 162 PROA 10 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 163 PROA 10 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 164 PROA 10 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 165 PROA 10 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 166 PROA 10 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 167 PROA 10 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 168 PROA 10 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 169 PROA 10 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 170 PROA 10 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 171 PROA 10 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 172 PROA 10 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 173 PROA 10 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 174 PROA 10 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 175 PROA 10 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 176 PROA 10 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 177 PROA 11 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 178 PROA 11 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 179 PROA 11 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 180 PROA 11 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 181 PROA 11 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 182 PROA 11 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 183 PROA 11 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 184 PROA 11 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 185 PROA 11 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 186 PROA 11 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 187 PROA 11 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 188 PROA 11 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 189 PROA 11 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 190 PROA 11 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 191 PROA 12 LEU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 192 PROA 12 LEU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 193 PROA 12 LEU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 194 PROA 12 LEU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 195 PROA 12 LEU CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 196 PROA 12 LEU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 197 PROA 12 LEU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 198 PROA 12 LEU CG CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 199 PROA 12 LEU HG HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 200 PROA 12 LEU CD1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 201 PROA 12 LEU HD11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 202 PROA 12 LEU HD12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 203 PROA 12 LEU HD13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 204 PROA 12 LEU CD2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 205 PROA 12 LEU HD21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 206 PROA 12 LEU HD22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 207 PROA 12 LEU HD23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 208 PROA 12 LEU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 209 PROA 12 LEU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 210 PROA 13 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 211 PROA 13 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 212 PROA 13 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 213 PROA 13 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 214 PROA 13 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 215 PROA 13 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 216 PROA 13 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 217 PROA 13 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 218 PROA 13 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 219 PROA 13 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 220 PROA 13 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 221 PROA 13 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 222 PROA 13 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 223 PROA 13 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 224 PROA 13 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 225 PROA 13 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 226 PROA 13 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 227 PROA 13 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 228 PROA 13 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 229 PROA 13 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 230 PROA 13 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 231 PROA 13 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 232 PROA 14 GLY N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 233 PROA 14 GLY HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 234 PROA 14 GLY CA CT2 -0.200000E-01 12.0110 0 0.00000 -0.301140E-02
+ 235 PROA 14 GLY HA1 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 236 PROA 14 GLY HA2 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 237 PROA 14 GLY C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 238 PROA 14 GLY O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 239 PROA 15 GLU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 240 PROA 15 GLU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 241 PROA 15 GLU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 242 PROA 15 GLU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 243 PROA 15 GLU CB CT2A -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 244 PROA 15 GLU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 245 PROA 15 GLU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 246 PROA 15 GLU CG CT2 -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 247 PROA 15 GLU HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 248 PROA 15 GLU HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 249 PROA 15 GLU CD CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 250 PROA 15 GLU OE1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 251 PROA 15 GLU OE2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 252 PROA 15 GLU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 253 PROA 15 GLU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 254 PROA 16 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 255 PROA 16 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 256 PROA 16 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 257 PROA 16 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 258 PROA 16 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 259 PROA 16 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 260 PROA 16 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 261 PROA 16 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 262 PROA 16 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 263 PROA 16 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 264 PROA 16 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 265 PROA 16 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 266 PROA 16 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 267 PROA 16 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 268 PROA 17 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 269 PROA 17 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 270 PROA 17 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 271 PROA 17 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 272 PROA 17 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 273 PROA 17 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 274 PROA 17 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 275 PROA 17 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 276 PROA 17 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 277 PROA 17 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 278 PROA 17 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 279 PROA 17 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 280 PROA 17 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 281 PROA 17 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 282 PROA 18 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 283 PROA 18 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 284 PROA 18 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 285 PROA 18 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 286 PROA 18 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 287 PROA 18 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 288 PROA 18 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 289 PROA 18 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 290 PROA 18 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 291 PROA 18 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 292 PROA 18 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 293 PROA 18 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 294 PROA 18 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 295 PROA 18 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 296 PROA 19 GLU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 297 PROA 19 GLU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 298 PROA 19 GLU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 299 PROA 19 GLU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 300 PROA 19 GLU CB CT2A -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 301 PROA 19 GLU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 302 PROA 19 GLU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 303 PROA 19 GLU CG CT2 -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 304 PROA 19 GLU HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 305 PROA 19 GLU HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 306 PROA 19 GLU CD CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 307 PROA 19 GLU OE1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 308 PROA 19 GLU OE2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 309 PROA 19 GLU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 310 PROA 19 GLU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 311 PROA 20 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 312 PROA 20 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 313 PROA 20 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 314 PROA 20 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 315 PROA 20 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 316 PROA 20 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 317 PROA 20 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 318 PROA 20 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 319 PROA 20 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 320 PROA 20 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 321 PROA 21 VAL N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 322 PROA 21 VAL HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 323 PROA 21 VAL CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 324 PROA 21 VAL HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 325 PROA 21 VAL CB CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 326 PROA 21 VAL HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 327 PROA 21 VAL CG1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 328 PROA 21 VAL HG11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 329 PROA 21 VAL HG12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 330 PROA 21 VAL HG13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 331 PROA 21 VAL CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 332 PROA 21 VAL HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 333 PROA 21 VAL HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 334 PROA 21 VAL HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 335 PROA 21 VAL C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 336 PROA 21 VAL O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 337 PROA 22 ASP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 338 PROA 22 ASP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 339 PROA 22 ASP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 340 PROA 22 ASP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 341 PROA 22 ASP CB CT2A -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 342 PROA 22 ASP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 343 PROA 22 ASP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 344 PROA 22 ASP CG CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 345 PROA 22 ASP OD1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 346 PROA 22 ASP OD2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 347 PROA 22 ASP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 348 PROA 22 ASP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 349 PROA 23 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 350 PROA 23 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 351 PROA 23 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 352 PROA 23 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 353 PROA 23 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 354 PROA 23 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 355 PROA 23 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 356 PROA 23 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 357 PROA 23 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 358 PROA 23 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 359 PROA 24 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 360 PROA 24 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 361 PROA 24 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 362 PROA 24 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 363 PROA 24 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 364 PROA 24 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 365 PROA 24 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 366 PROA 24 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 367 PROA 24 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 368 PROA 24 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 369 PROA 25 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 370 PROA 25 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 371 PROA 25 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 372 PROA 25 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 373 PROA 25 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 374 PROA 25 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 375 PROA 25 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 376 PROA 25 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 377 PROA 25 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 378 PROA 25 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 379 PROA 25 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 380 PROA 25 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 381 PROA 25 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 382 PROA 25 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 383 PROA 26 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 384 PROA 26 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 385 PROA 26 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 386 PROA 26 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 387 PROA 26 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 388 PROA 26 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 389 PROA 26 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 390 PROA 26 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 391 PROA 26 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 392 PROA 26 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 393 PROA 27 GLU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 394 PROA 27 GLU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 395 PROA 27 GLU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 396 PROA 27 GLU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 397 PROA 27 GLU CB CT2A -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 398 PROA 27 GLU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 399 PROA 27 GLU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 400 PROA 27 GLU CG CT2 -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 401 PROA 27 GLU HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 402 PROA 27 GLU HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 403 PROA 27 GLU CD CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 404 PROA 27 GLU OE1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 405 PROA 27 GLU OE2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 406 PROA 27 GLU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 407 PROA 27 GLU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 408 PROA 28 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 409 PROA 28 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 410 PROA 28 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 411 PROA 28 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 412 PROA 28 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 413 PROA 28 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 414 PROA 28 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 415 PROA 28 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 416 PROA 28 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 417 PROA 28 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 418 PROA 28 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 419 PROA 28 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 420 PROA 28 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 421 PROA 28 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 422 PROA 28 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 423 PROA 28 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 424 PROA 28 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 425 PROA 28 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 426 PROA 28 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 427 PROA 28 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 428 PROA 28 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 429 PROA 28 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 430 PROA 29 VAL N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 431 PROA 29 VAL HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 432 PROA 29 VAL CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 433 PROA 29 VAL HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 434 PROA 29 VAL CB CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 435 PROA 29 VAL HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 436 PROA 29 VAL CG1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 437 PROA 29 VAL HG11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 438 PROA 29 VAL HG12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 439 PROA 29 VAL HG13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 440 PROA 29 VAL CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 441 PROA 29 VAL HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 442 PROA 29 VAL HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 443 PROA 29 VAL HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 444 PROA 29 VAL C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 445 PROA 29 VAL O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 446 PROA 30 PHE N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 447 PROA 30 PHE HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 448 PROA 30 PHE CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 449 PROA 30 PHE HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 450 PROA 30 PHE CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 451 PROA 30 PHE HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 452 PROA 30 PHE HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 453 PROA 30 PHE CG CA 0.00000 12.0110 0 0.00000 -0.301140E-02
+ 454 PROA 30 PHE CD1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 455 PROA 30 PHE HD1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 456 PROA 30 PHE CE1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 457 PROA 30 PHE HE1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 458 PROA 30 PHE CZ CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 459 PROA 30 PHE HZ HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 460 PROA 30 PHE CD2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 461 PROA 30 PHE HD2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 462 PROA 30 PHE CE2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 463 PROA 30 PHE HE2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 464 PROA 30 PHE C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 465 PROA 30 PHE O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 466 PROA 31 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 467 PROA 31 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 468 PROA 31 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 469 PROA 31 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 470 PROA 31 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 471 PROA 31 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 472 PROA 31 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 473 PROA 31 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 474 PROA 31 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 475 PROA 31 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 476 PROA 31 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 477 PROA 31 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 478 PROA 31 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 479 PROA 31 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 480 PROA 31 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 481 PROA 31 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 482 PROA 31 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 483 PROA 31 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 484 PROA 31 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 485 PROA 31 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 486 PROA 31 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 487 PROA 31 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 488 PROA 32 GLN N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 489 PROA 32 GLN HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 490 PROA 32 GLN CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 491 PROA 32 GLN HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 492 PROA 32 GLN CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 493 PROA 32 GLN HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 494 PROA 32 GLN HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 495 PROA 32 GLN CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 496 PROA 32 GLN HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 497 PROA 32 GLN HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 498 PROA 32 GLN CD CC 0.550000 12.0110 0 0.00000 -0.301140E-02
+ 499 PROA 32 GLN OE1 O -0.550000 15.9990 0 0.00000 -0.301140E-02
+ 500 PROA 32 GLN NE2 NH2 -0.620000 14.0070 0 0.00000 -0.301140E-02
+ 501 PROA 32 GLN HE21 H 0.320000 1.00800 0 0.00000 -0.301140E-02
+ 502 PROA 32 GLN HE22 H 0.300000 1.00800 0 0.00000 -0.301140E-02
+ 503 PROA 32 GLN C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 504 PROA 32 GLN O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 505 PROA 33 TYR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 506 PROA 33 TYR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 507 PROA 33 TYR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 508 PROA 33 TYR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 509 PROA 33 TYR CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 510 PROA 33 TYR HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 511 PROA 33 TYR HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 512 PROA 33 TYR CG CA 0.00000 12.0110 0 0.00000 -0.301140E-02
+ 513 PROA 33 TYR CD1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 514 PROA 33 TYR HD1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 515 PROA 33 TYR CE1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 516 PROA 33 TYR HE1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 517 PROA 33 TYR CZ CA 0.110000 12.0110 0 0.00000 -0.301140E-02
+ 518 PROA 33 TYR OH OH1 -0.540000 15.9990 0 0.00000 -0.301140E-02
+ 519 PROA 33 TYR HH H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 520 PROA 33 TYR CD2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 521 PROA 33 TYR HD2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 522 PROA 33 TYR CE2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 523 PROA 33 TYR HE2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 524 PROA 33 TYR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 525 PROA 33 TYR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 526 PROA 34 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 527 PROA 34 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 528 PROA 34 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 529 PROA 34 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 530 PROA 34 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 531 PROA 34 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 532 PROA 34 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 533 PROA 34 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 534 PROA 34 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 535 PROA 34 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 536 PROA 35 ASN N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 537 PROA 35 ASN HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 538 PROA 35 ASN CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 539 PROA 35 ASN HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 540 PROA 35 ASN CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 541 PROA 35 ASN HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 542 PROA 35 ASN HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 543 PROA 35 ASN CG CC 0.550000 12.0110 0 0.00000 -0.301140E-02
+ 544 PROA 35 ASN OD1 O -0.550000 15.9990 0 0.00000 -0.301140E-02
+ 545 PROA 35 ASN ND2 NH2 -0.620000 14.0070 0 0.00000 -0.301140E-02
+ 546 PROA 35 ASN HD21 H 0.320000 1.00800 0 0.00000 -0.301140E-02
+ 547 PROA 35 ASN HD22 H 0.300000 1.00800 0 0.00000 -0.301140E-02
+ 548 PROA 35 ASN C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 549 PROA 35 ASN O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 550 PROA 36 ASP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 551 PROA 36 ASP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 552 PROA 36 ASP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 553 PROA 36 ASP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 554 PROA 36 ASP CB CT2A -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 555 PROA 36 ASP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 556 PROA 36 ASP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 557 PROA 36 ASP CG CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 558 PROA 36 ASP OD1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 559 PROA 36 ASP OD2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 560 PROA 36 ASP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 561 PROA 36 ASP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 562 PROA 37 ASN N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 563 PROA 37 ASN HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 564 PROA 37 ASN CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 565 PROA 37 ASN HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 566 PROA 37 ASN CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 567 PROA 37 ASN HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 568 PROA 37 ASN HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 569 PROA 37 ASN CG CC 0.550000 12.0110 0 0.00000 -0.301140E-02
+ 570 PROA 37 ASN OD1 O -0.550000 15.9990 0 0.00000 -0.301140E-02
+ 571 PROA 37 ASN ND2 NH2 -0.620000 14.0070 0 0.00000 -0.301140E-02
+ 572 PROA 37 ASN HD21 H 0.320000 1.00800 0 0.00000 -0.301140E-02
+ 573 PROA 37 ASN HD22 H 0.300000 1.00800 0 0.00000 -0.301140E-02
+ 574 PROA 37 ASN C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 575 PROA 37 ASN O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 576 PROA 38 GLY N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 577 PROA 38 GLY HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 578 PROA 38 GLY CA CT2 -0.200000E-01 12.0110 0 0.00000 -0.301140E-02
+ 579 PROA 38 GLY HA1 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 580 PROA 38 GLY HA2 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 581 PROA 38 GLY C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 582 PROA 38 GLY O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 583 PROA 39 VAL N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 584 PROA 39 VAL HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 585 PROA 39 VAL CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 586 PROA 39 VAL HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 587 PROA 39 VAL CB CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 588 PROA 39 VAL HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 589 PROA 39 VAL CG1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 590 PROA 39 VAL HG11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 591 PROA 39 VAL HG12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 592 PROA 39 VAL HG13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 593 PROA 39 VAL CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 594 PROA 39 VAL HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 595 PROA 39 VAL HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 596 PROA 39 VAL HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 597 PROA 39 VAL C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 598 PROA 39 VAL O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 599 PROA 40 ASP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 600 PROA 40 ASP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 601 PROA 40 ASP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 602 PROA 40 ASP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 603 PROA 40 ASP CB CT2A -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 604 PROA 40 ASP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 605 PROA 40 ASP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 606 PROA 40 ASP CG CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 607 PROA 40 ASP OD1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 608 PROA 40 ASP OD2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 609 PROA 40 ASP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 610 PROA 40 ASP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 611 PROA 41 GLY N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 612 PROA 41 GLY HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 613 PROA 41 GLY CA CT2 -0.200000E-01 12.0110 0 0.00000 -0.301140E-02
+ 614 PROA 41 GLY HA1 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 615 PROA 41 GLY HA2 HB2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 616 PROA 41 GLY C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 617 PROA 41 GLY O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 618 PROA 42 GLU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 619 PROA 42 GLU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 620 PROA 42 GLU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 621 PROA 42 GLU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 622 PROA 42 GLU CB CT2A -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 623 PROA 42 GLU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 624 PROA 42 GLU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 625 PROA 42 GLU CG CT2 -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 626 PROA 42 GLU HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 627 PROA 42 GLU HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 628 PROA 42 GLU CD CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 629 PROA 42 GLU OE1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 630 PROA 42 GLU OE2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 631 PROA 42 GLU C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 632 PROA 42 GLU O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 633 PROA 43 TRP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 634 PROA 43 TRP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 635 PROA 43 TRP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 636 PROA 43 TRP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 637 PROA 43 TRP CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 638 PROA 43 TRP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 639 PROA 43 TRP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 640 PROA 43 TRP CG CY -0.300000E-01 12.0110 0 0.00000 -0.301140E-02
+ 641 PROA 43 TRP CD1 CA -0.150000 12.0110 0 0.00000 -0.301140E-02
+ 642 PROA 43 TRP HD1 HP 0.220000 1.00800 0 0.00000 -0.301140E-02
+ 643 PROA 43 TRP NE1 NY -0.510000 14.0070 0 0.00000 -0.301140E-02
+ 644 PROA 43 TRP HE1 H 0.370000 1.00800 0 0.00000 -0.301140E-02
+ 645 PROA 43 TRP CE2 CPT 0.240000 12.0110 0 0.00000 -0.301140E-02
+ 646 PROA 43 TRP CD2 CPT 0.110000 12.0110 0 0.00000 -0.301140E-02
+ 647 PROA 43 TRP CE3 CAI -0.250000 12.0110 0 0.00000 -0.301140E-02
+ 648 PROA 43 TRP HE3 HP 0.170000 1.00800 0 0.00000 -0.301140E-02
+ 649 PROA 43 TRP CZ3 CA -0.200000 12.0110 0 0.00000 -0.301140E-02
+ 650 PROA 43 TRP HZ3 HP 0.140000 1.00800 0 0.00000 -0.301140E-02
+ 651 PROA 43 TRP CZ2 CAI -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 652 PROA 43 TRP HZ2 HP 0.160000 1.00800 0 0.00000 -0.301140E-02
+ 653 PROA 43 TRP CH2 CA -0.140000 12.0110 0 0.00000 -0.301140E-02
+ 654 PROA 43 TRP HH2 HP 0.140000 1.00800 0 0.00000 -0.301140E-02
+ 655 PROA 43 TRP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 656 PROA 43 TRP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 657 PROA 44 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 658 PROA 44 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 659 PROA 44 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 660 PROA 44 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 661 PROA 44 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 662 PROA 44 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 663 PROA 44 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 664 PROA 44 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 665 PROA 44 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 666 PROA 44 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 667 PROA 44 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 668 PROA 44 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 669 PROA 44 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 670 PROA 44 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 671 PROA 45 TYR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 672 PROA 45 TYR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 673 PROA 45 TYR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 674 PROA 45 TYR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 675 PROA 45 TYR CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 676 PROA 45 TYR HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 677 PROA 45 TYR HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 678 PROA 45 TYR CG CA 0.00000 12.0110 0 0.00000 -0.301140E-02
+ 679 PROA 45 TYR CD1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 680 PROA 45 TYR HD1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 681 PROA 45 TYR CE1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 682 PROA 45 TYR HE1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 683 PROA 45 TYR CZ CA 0.110000 12.0110 0 0.00000 -0.301140E-02
+ 684 PROA 45 TYR OH OH1 -0.540000 15.9990 0 0.00000 -0.301140E-02
+ 685 PROA 45 TYR HH H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 686 PROA 45 TYR CD2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 687 PROA 45 TYR HD2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 688 PROA 45 TYR CE2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 689 PROA 45 TYR HE2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 690 PROA 45 TYR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 691 PROA 45 TYR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 692 PROA 46 ASP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 693 PROA 46 ASP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 694 PROA 46 ASP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 695 PROA 46 ASP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 696 PROA 46 ASP CB CT2A -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 697 PROA 46 ASP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 698 PROA 46 ASP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 699 PROA 46 ASP CG CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 700 PROA 46 ASP OD1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 701 PROA 46 ASP OD2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 702 PROA 46 ASP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 703 PROA 46 ASP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 704 PROA 47 ASP N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 705 PROA 47 ASP HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 706 PROA 47 ASP CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 707 PROA 47 ASP HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 708 PROA 47 ASP CB CT2A -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 709 PROA 47 ASP HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 710 PROA 47 ASP HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 711 PROA 47 ASP CG CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 712 PROA 47 ASP OD1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 713 PROA 47 ASP OD2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 714 PROA 47 ASP C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 715 PROA 47 ASP O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 716 PROA 48 ALA N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 717 PROA 48 ALA HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 718 PROA 48 ALA CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 719 PROA 48 ALA HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 720 PROA 48 ALA CB CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 721 PROA 48 ALA HB1 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 722 PROA 48 ALA HB2 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 723 PROA 48 ALA HB3 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 724 PROA 48 ALA C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 725 PROA 48 ALA O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 726 PROA 49 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 727 PROA 49 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 728 PROA 49 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 729 PROA 49 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 730 PROA 49 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 731 PROA 49 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 732 PROA 49 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 733 PROA 49 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 734 PROA 49 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 735 PROA 49 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 736 PROA 49 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 737 PROA 49 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 738 PROA 49 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 739 PROA 49 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 740 PROA 50 LYS N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 741 PROA 50 LYS HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 742 PROA 50 LYS CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 743 PROA 50 LYS HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 744 PROA 50 LYS CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 745 PROA 50 LYS HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 746 PROA 50 LYS HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 747 PROA 50 LYS CG CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 748 PROA 50 LYS HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 749 PROA 50 LYS HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 750 PROA 50 LYS CD CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 751 PROA 50 LYS HD1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 752 PROA 50 LYS HD2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 753 PROA 50 LYS CE CT2 0.210000 12.0110 0 0.00000 -0.301140E-02
+ 754 PROA 50 LYS HE1 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 755 PROA 50 LYS HE2 HA2 0.500000E-01 1.00800 0 0.00000 -0.301140E-02
+ 756 PROA 50 LYS NZ NH3 -0.300000 14.0070 0 0.00000 -0.301140E-02
+ 757 PROA 50 LYS HZ1 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 758 PROA 50 LYS HZ2 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 759 PROA 50 LYS HZ3 HC 0.330000 1.00800 0 0.00000 -0.301140E-02
+ 760 PROA 50 LYS C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 761 PROA 50 LYS O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 762 PROA 51 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 763 PROA 51 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 764 PROA 51 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 765 PROA 51 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 766 PROA 51 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 767 PROA 51 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 768 PROA 51 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 769 PROA 51 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 770 PROA 51 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 771 PROA 51 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 772 PROA 51 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 773 PROA 51 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 774 PROA 51 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 775 PROA 51 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 776 PROA 52 PHE N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 777 PROA 52 PHE HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 778 PROA 52 PHE CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 779 PROA 52 PHE HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 780 PROA 52 PHE CB CT2 -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 781 PROA 52 PHE HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 782 PROA 52 PHE HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 783 PROA 52 PHE CG CA 0.00000 12.0110 0 0.00000 -0.301140E-02
+ 784 PROA 52 PHE CD1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 785 PROA 52 PHE HD1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 786 PROA 52 PHE CE1 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 787 PROA 52 PHE HE1 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 788 PROA 52 PHE CZ CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 789 PROA 52 PHE HZ HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 790 PROA 52 PHE CD2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 791 PROA 52 PHE HD2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 792 PROA 52 PHE CE2 CA -0.115000 12.0110 0 0.00000 -0.301140E-02
+ 793 PROA 52 PHE HE2 HP 0.115000 1.00800 0 0.00000 -0.301140E-02
+ 794 PROA 52 PHE C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 795 PROA 52 PHE O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 796 PROA 53 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 797 PROA 53 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 798 PROA 53 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 799 PROA 53 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 800 PROA 53 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 801 PROA 53 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 802 PROA 53 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 803 PROA 53 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 804 PROA 53 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 805 PROA 53 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 806 PROA 53 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 807 PROA 53 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 808 PROA 53 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 809 PROA 53 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 810 PROA 54 VAL N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 811 PROA 54 VAL HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 812 PROA 54 VAL CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 813 PROA 54 VAL HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 814 PROA 54 VAL CB CT1 -0.900000E-01 12.0110 0 0.00000 -0.301140E-02
+ 815 PROA 54 VAL HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 816 PROA 54 VAL CG1 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 817 PROA 54 VAL HG11 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 818 PROA 54 VAL HG12 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 819 PROA 54 VAL HG13 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 820 PROA 54 VAL CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 821 PROA 54 VAL HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 822 PROA 54 VAL HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 823 PROA 54 VAL HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 824 PROA 54 VAL C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 825 PROA 54 VAL O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 826 PROA 55 THR N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 827 PROA 55 THR HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 828 PROA 55 THR CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 829 PROA 55 THR HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 830 PROA 55 THR CB CT1 0.140000 12.0110 0 0.00000 -0.301140E-02
+ 831 PROA 55 THR HB HA1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 832 PROA 55 THR OG1 OH1 -0.660000 15.9990 0 0.00000 -0.301140E-02
+ 833 PROA 55 THR HG1 H 0.430000 1.00800 0 0.00000 -0.301140E-02
+ 834 PROA 55 THR CG2 CT3 -0.270000 12.0110 0 0.00000 -0.301140E-02
+ 835 PROA 55 THR HG21 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 836 PROA 55 THR HG22 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 837 PROA 55 THR HG23 HA3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 838 PROA 55 THR C C 0.510000 12.0110 0 0.00000 -0.301140E-02
+ 839 PROA 55 THR O O -0.510000 15.9990 0 0.00000 -0.301140E-02
+ 840 PROA 56 GLU N NH1 -0.470000 14.0070 0 0.00000 -0.301140E-02
+ 841 PROA 56 GLU HN H 0.310000 1.00800 0 0.00000 -0.301140E-02
+ 842 PROA 56 GLU CA CT1 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
+ 843 PROA 56 GLU HA HB1 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 844 PROA 56 GLU CB CT2A -0.180000 12.0110 0 0.00000 -0.301140E-02
+ 845 PROA 56 GLU HB1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 846 PROA 56 GLU HB2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 847 PROA 56 GLU CG CT2 -0.280000 12.0110 0 0.00000 -0.301140E-02
+ 848 PROA 56 GLU HG1 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 849 PROA 56 GLU HG2 HA2 0.900000E-01 1.00800 0 0.00000 -0.301140E-02
+ 850 PROA 56 GLU CD CC 0.620000 12.0110 0 0.00000 -0.301140E-02
+ 851 PROA 56 GLU OE1 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 852 PROA 56 GLU OE2 OC -0.760000 15.9990 0 0.00000 -0.301140E-02
+ 853 PROA 56 GLU C CC 0.340000 12.0110 0 0.00000 -0.301140E-02
+ 854 PROA 56 GLU OT1 OC -0.670000 15.9990 0 0.00000 -0.301140E-02
+ 855 PROA 56 GLU OT2 OC -0.670000 15.9990 0 0.00000 -0.301140E-02
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+
+ 137 !NIMPHI: impropers
+ 18 5 20 19 20 18 22 21
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+ 826 824 828 827 838 828 840 839
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+ 853 842 855 854
+
+ 99 !NDON: donors
+ 1 2 1 3 1 4 20 21
+ 26 27 34 35 47 48 55 56
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+ 96 97 115 116 134 135 143 144
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+ 446 447 466 467 482 483 482 484
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+ 776 777 796 797 802 803 810 811
+ 826 827 832 833 840 841
+
+ 95 !NACC: acceptors
+ 19 18 26 0 33 32 47 0
+ 54 53 76 75 95 94 114 113
+ 133 132 142 141 147 146 154 153
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+ 445 444 465 464 487 486 499 498
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+ 825 824 832 0 839 838 851 850
+ 852 850 854 853 855 853
+
+ 0 !NNB
+
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0
+
+ 259 0 !NGRP NST2
+ 0 2 0 6 1 0 9 1 0
+ 17 1 0 19 1 0 23 1 0
+ 27 1 0 31 1 0 33 1 0
+ 37 1 0 40 0 0 41 1 0
+ 43 1 0 45 1 0 48 1 0
+ 50 1 0 52 1 0 54 1 0
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+ 80 1 0 83 1 0 85 1 0
+ 89 1 0 93 1 0 95 1 0
+ 99 1 0 101 1 0 105 1 0
+ 108 1 0 112 1 0 114 1 0
+ 118 1 0 121 1 0 123 1 0
+ 127 1 0 131 1 0 133 1 0
+ 137 1 0 140 1 0 142 1 0
+ 145 1 0 147 1 0 152 1 0
+ 154 1 0 158 1 0 161 1 0
+ 164 1 0 167 2 0 174 1 0
+ 176 1 0 180 1 0 184 1 0
+ 188 1 0 190 1 0 194 1 0
+ 197 1 0 199 1 0 203 1 0
+ 207 1 0 209 1 0 213 1 0
+ 216 1 0 219 1 0 222 2 0
+ 229 1 0 231 1 0 236 1 0
+ 238 1 0 242 1 0 245 2 0
+ 251 1 0 253 1 0 257 1 0
+ 261 1 0 265 1 0 267 1 0
+ 271 1 0 275 1 0 279 1 0
+ 281 1 0 285 1 0 289 1 0
+ 293 1 0 295 1 0 299 1 0
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+ 314 1 0 318 1 0 320 1 0
+ 324 1 0 326 1 0 330 1 0
+ 334 1 0 336 1 0 340 2 0
+ 346 1 0 348 1 0 352 1 0
+ 356 1 0 358 1 0 362 1 0
+ 366 1 0 368 1 0 372 1 0
+ 376 1 0 380 1 0 382 1 0
+ 386 1 0 390 1 0 392 1 0
+ 396 1 0 399 2 0 405 1 0
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+ 417 1 0 420 2 0 427 1 0
+ 429 1 0 433 1 0 435 1 0
+ 439 1 0 443 1 0 445 1 0
+ 449 1 0 452 0 0 453 1 0
+ 455 1 0 457 1 0 459 1 0
+ 461 1 0 463 1 0 465 1 0
+ 469 1 0 472 1 0 475 1 0
+ 478 2 0 485 1 0 487 1 0
+ 491 1 0 494 1 0 497 1 0
+ 499 1 0 502 1 0 504 1 0
+ 508 1 0 511 0 0 512 1 0
+ 514 1 0 516 1 0 519 1 0
+ 521 1 0 523 1 0 525 1 0
+ 529 1 0 533 1 0 535 1 0
+ 539 1 0 542 1 0 544 1 0
+ 547 1 0 549 1 0 553 2 0
+ 559 1 0 561 1 0 565 1 0
+ 568 1 0 570 1 0 573 1 0
+ 575 1 0 580 1 0 582 1 0
+ 586 1 0 588 1 0 592 1 0
+ 596 1 0 598 1 0 602 2 0
+ 608 1 0 610 1 0 615 1 0
+ 617 1 0 621 1 0 624 2 0
+ 630 1 0 632 1 0 636 1 0
+ 639 1 0 654 1 0 656 1 0
+ 660 1 0 664 1 0 668 1 0
+ 670 1 0 674 1 0 677 0 0
+ 678 1 0 680 1 0 682 1 0
+ 685 1 0 687 1 0 689 1 0
+ 691 1 0 695 2 0 701 1 0
+ 703 1 0 707 2 0 713 1 0
+ 715 1 0 719 1 0 723 1 0
+ 725 1 0 729 1 0 733 1 0
+ 737 1 0 739 1 0 743 1 0
+ 746 1 0 749 1 0 752 2 0
+ 759 1 0 761 1 0 765 1 0
+ 769 1 0 773 1 0 775 1 0
+ 779 1 0 782 0 0 783 1 0
+ 785 1 0 787 1 0 789 1 0
+ 791 1 0 793 1 0 795 1 0
+ 799 1 0 803 1 0 807 1 0
+ 809 1 0 813 1 0 815 1 0
+ 819 1 0 823 1 0 825 1 0
+ 829 1 0 833 1 0 837 1 0
+ 839 1 0 843 1 0 846 2 0
+ 852 2 0
+
+ 1 !MOLNT
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
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+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1
+
+ 0 0 !NUMLP NUMLPH
+
+ 54 !NCRTERM: cross-terms
+ 18 20 22 32 20 22 32 34
+ 32 34 36 53 34 36 53 55
+ 53 55 57 75 55 57 75 77
+ 75 77 79 94 77 79 94 96
+ 94 96 98 113 96 98 113 115
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+ 175 177 179 189 177 179 189 191
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+ 237 239 241 252 239 241 252 254
+ 252 254 256 266 254 256 266 268
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+ 319 321 323 335 321 323 335 337
+ 335 337 339 347 337 339 347 349
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+ 444 446 448 464 446 448 464 466
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+ 669 671 673 690 671 673 690 692
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+ 702 704 706 714 704 706 714 716
+ 714 716 718 724 716 718 724 726
+ 724 726 728 738 726 728 738 740
+ 738 740 742 760 740 742 760 762
+ 760 762 764 774 762 764 774 776
+ 774 776 778 794 776 778 794 796
+ 794 796 798 808 796 798 808 810
+ 808 810 812 824 810 812 824 826
+ 824 826 828 838 826 828 838 840
diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..43567c490a4235d8d7b35e2d4a250760c64ca65c
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.pdb
@@ -0,0 +1,2838 @@
+REMARK
+REMARK CONTROL PDB 1gb1_ctrl.pdb
+REMARK CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:08:54 EDT 2016
+REMARK
+ATOM 1 N MET 1 -14.136 1.321 3.616 1.00 0.0 PROA
+ATOM 2 HT1 MET 1 -14.508 1.808 4.456 1.00 0.0 PROA
+ATOM 3 HT2 MET 1 -14.92 1.092 2.972 1.00 0.0 PROA
+ATOM 4 HT3 MET 1 -13.457 1.94 3.129 1.00 0.0 PROA
+ATOM 5 CA MET 1 -13.451 0.063 4.032 1.00 0.0 PROA
+ATOM 6 HA MET 1 -13.936 -0.296 4.928 1.00 0.0 PROA
+ATOM 7 CB MET 1 -13.532 -0.987 2.924 1.00 0.0 PROA
+ATOM 8 HB1 MET 1 -13.322 -1.993 3.346 1.00 0.0 PROA
+ATOM 9 HB2 MET 1 -12.778 -0.762 2.139 1.00 0.0 PROA
+ATOM 10 CG MET 1 -14.934 -0.967 2.313 1.00 0.0 PROA
+ATOM 11 HG1 MET 1 -15.64 -0.688 3.121 1.00 0.0 PROA
+ATOM 12 HG2 MET 1 -15.164 -2.002 1.987 1.00 0.0 PROA
+ATOM 13 SD MET 1 -15.215 0.142 0.911 1.00 0.0 PROA
+ATOM 14 CE MET 1 -17.024 0.09 0.941 1.00 0.0 PROA
+ATOM 15 HE1 MET 1 -17.422 0.459 1.91 1.00 0.0 PROA
+ATOM 16 HE2 MET 1 -17.38 -0.952 0.798 1.00 0.0 PROA
+ATOM 17 HE3 MET 1 -17.44 0.73 0.134 1.00 0.0 PROA
+ATOM 18 C MET 1 -11.981 0.36 4.336 1.00 0.0 PROA
+ATOM 19 O MET 1 -11.557 1.499 4.315 1.00 0.0 PROA
+ATOM 20 N THR 2 -11.236 -0.674 4.615 1.00 0.0 PROA
+ATOM 21 HN THR 2 -11.585 -1.608 4.637 1.00 0.0 PROA
+ATOM 22 CA THR 2 -9.789 -0.48 4.92 1.00 0.0 PROA
+ATOM 23 HA THR 2 -9.471 0.458 4.489 1.00 0.0 PROA
+ATOM 24 CB THR 2 -9.596 -0.471 6.438 1.00 0.0 PROA
+ATOM 25 HB THR 2 -9.784 -1.477 6.87 1.00 0.0 PROA
+ATOM 26 OG1 THR 2 -10.561 0.46 6.921 1.00 0.0 PROA
+ATOM 27 HG1 THR 2 -10.262 0.722 7.795 1.00 0.0 PROA
+ATOM 28 CG2 THR 2 -8.242 0.113 6.829 1.00 0.0 PROA
+ATOM 29 HG21 THR 2 -8.282 1.223 6.8 1.00 0.0 PROA
+ATOM 30 HG22 THR 2 -7.461 -0.233 6.118 1.00 0.0 PROA
+ATOM 31 HG23 THR 2 -7.976 -0.205 7.86 1.00 0.0 PROA
+ATOM 32 C THR 2 -8.972 -1.621 4.305 1.00 0.0 PROA
+ATOM 33 O THR 2 -9.232 -2.779 4.565 1.00 0.0 PROA
+ATOM 34 N TYR 3 -7.999 -1.268 3.504 1.00 0.0 PROA
+ATOM 35 HN TYR 3 -7.779 -0.318 3.295 1.00 0.0 PROA
+ATOM 36 CA TYR 3 -7.158 -2.327 2.856 1.00 0.0 PROA
+ATOM 37 HA TYR 3 -7.689 -3.266 2.911 1.00 0.0 PROA
+ATOM 38 CB TYR 3 -6.895 -1.941 1.399 1.00 0.0 PROA
+ATOM 39 HB1 TYR 3 -6.626 -2.84 0.804 1.00 0.0 PROA
+ATOM 40 HB2 TYR 3 -6.081 -1.187 1.341 1.00 0.0 PROA
+ATOM 41 CG TYR 3 -8.164 -1.328 0.8 1.00 0.0 PROA
+ATOM 42 CD1 TYR 3 -8.527 -0.03 1.101 1.00 0.0 PROA
+ATOM 43 HD1 TYR 3 -7.911 0.559 1.764 1.00 0.0 PROA
+ATOM 44 CE1 TYR 3 -9.672 0.52 0.56 1.00 0.0 PROA
+ATOM 45 HE1 TYR 3 -9.945 1.536 0.803 1.00 0.0 PROA
+ATOM 46 CZ TYR 3 -10.47 -0.218 -0.288 1.00 0.0 PROA
+ATOM 47 OH TYR 3 -11.615 0.333 -0.828 1.00 0.0 PROA
+ATOM 48 HH TYR 3 -11.943 -0.266 -1.503 1.00 0.0 PROA
+ATOM 49 CD2 TYR 3 -8.963 -2.065 -0.048 1.00 0.0 PROA
+ATOM 50 HD2 TYR 3 -8.691 -3.081 -0.292 1.00 0.0 PROA
+ATOM 51 CE2 TYR 3 -10.108 -1.514 -0.588 1.00 0.0 PROA
+ATOM 52 HE2 TYR 3 -10.725 -2.103 -1.251 1.00 0.0 PROA
+ATOM 53 C TYR 3 -5.826 -2.467 3.602 1.00 0.0 PROA
+ATOM 54 O TYR 3 -5.392 -1.551 4.271 1.00 0.0 PROA
+ATOM 55 N LYS 4 -5.205 -3.613 3.467 1.00 0.0 PROA
+ATOM 56 HN LYS 4 -5.555 -4.362 2.91 1.00 0.0 PROA
+ATOM 57 CA LYS 4 -3.902 -3.836 4.174 1.00 0.0 PROA
+ATOM 58 HA LYS 4 -3.795 -3.084 4.942 1.00 0.0 PROA
+ATOM 59 CB LYS 4 -3.908 -5.24 4.786 1.00 0.0 PROA
+ATOM 60 HB1 LYS 4 -3.485 -5.965 4.058 1.00 0.0 PROA
+ATOM 61 HB2 LYS 4 -4.952 -5.537 5.023 1.00 0.0 PROA
+ATOM 62 CG LYS 4 -3.065 -5.252 6.072 1.00 0.0 PROA
+ATOM 63 HG1 LYS 4 -3.715 -5.03 6.945 1.00 0.0 PROA
+ATOM 64 HG2 LYS 4 -2.274 -4.475 6.006 1.00 0.0 PROA
+ATOM 65 CD LYS 4 -2.417 -6.631 6.251 1.00 0.0 PROA
+ATOM 66 HD1 LYS 4 -1.776 -6.627 7.159 1.00 0.0 PROA
+ATOM 67 HD2 LYS 4 -1.785 -6.864 5.367 1.00 0.0 PROA
+ATOM 68 CE LYS 4 -3.508 -7.695 6.397 1.00 0.0 PROA
+ATOM 69 HE1 LYS 4 -4.495 -7.209 6.553 1.00 0.0 PROA
+ATOM 70 HE2 LYS 4 -3.273 -8.366 7.251 1.00 0.0 PROA
+ATOM 71 NZ LYS 4 -3.593 -8.527 5.165 1.00 0.0 PROA
+ATOM 72 HZ1 LYS 4 -2.643 -8.862 4.906 1.00 0.0 PROA
+ATOM 73 HZ2 LYS 4 -3.983 -7.957 4.388 1.00 0.0 PROA
+ATOM 74 HZ3 LYS 4 -4.213 -9.344 5.34 1.00 0.0 PROA
+ATOM 75 C LYS 4 -2.738 -3.736 3.185 1.00 0.0 PROA
+ATOM 76 O LYS 4 -2.705 -4.433 2.202 1.00 0.0 PROA
+ATOM 77 N LEU 5 -1.799 -2.885 3.475 1.00 0.0 PROA
+ATOM 78 HN LEU 5 -1.804 -2.315 4.293 1.00 0.0 PROA
+ATOM 79 CA LEU 5 -0.643 -2.743 2.54 1.00 0.0 PROA
+ATOM 80 HA LEU 5 -0.978 -2.98 1.541 1.00 0.0 PROA
+ATOM 81 CB LEU 5 -0.118 -1.282 2.613 1.00 0.0 PROA
+ATOM 82 HB1 LEU 5 -0.206 -0.921 3.66 1.00 0.0 PROA
+ATOM 83 HB2 LEU 5 -0.747 -0.642 1.958 1.00 0.0 PROA
+ATOM 84 CG LEU 5 1.371 -1.158 2.16 1.00 0.0 PROA
+ATOM 85 HG LEU 5 2.007 -1.789 2.817 1.00 0.0 PROA
+ATOM 86 CD1 LEU 5 1.545 -1.612 0.7 1.00 0.0 PROA
+ATOM 87 HD11 LEU 5 1.588 -0.728 0.028 1.00 0.0 PROA
+ATOM 88 HD12 LEU 5 0.685 -2.247 0.396 1.00 0.0 PROA
+ATOM 89 HD13 LEU 5 2.49 -2.186 0.593 1.00 0.0 PROA
+ATOM 90 CD2 LEU 5 1.783 0.314 2.258 1.00 0.0 PROA
+ATOM 91 HD21 LEU 5 1.678 0.671 3.305 1.00 0.0 PROA
+ATOM 92 HD22 LEU 5 1.131 0.933 1.605 1.00 0.0 PROA
+ATOM 93 HD23 LEU 5 2.843 0.431 1.948 1.00 0.0 PROA
+ATOM 94 C LEU 5 0.47 -3.722 2.927 1.00 0.0 PROA
+ATOM 95 O LEU 5 0.621 -4.067 4.083 1.00 0.0 PROA
+ATOM 96 N ILE 6 1.219 -4.142 1.941 1.00 0.0 PROA
+ATOM 97 HN ILE 6 1.069 -3.868 0.994 1.00 0.0 PROA
+ATOM 98 CA ILE 6 2.351 -5.066 2.198 1.00 0.0 PROA
+ATOM 99 HA ILE 6 2.487 -5.148 3.266 1.00 0.0 PROA
+ATOM 100 CB ILE 6 2.044 -6.433 1.589 1.00 0.0 PROA
+ATOM 101 HB ILE 6 1.757 -6.312 0.523 1.00 0.0 PROA
+ATOM 102 CG2 ILE 6 3.288 -7.319 1.691 1.00 0.0 PROA
+ATOM 103 HG21 ILE 6 3.685 -7.302 2.729 1.00 0.0 PROA
+ATOM 104 HG22 ILE 6 4.076 -6.944 1.004 1.00 0.0 PROA
+ATOM 105 HG23 ILE 6 3.029 -8.367 1.427 1.00 0.0 PROA
+ATOM 106 CG1 ILE 6 0.893 -7.076 2.368 1.00 0.0 PROA
+ATOM 107 HG11 ILE 6 0.164 -6.294 2.672 1.00 0.0 PROA
+ATOM 108 HG12 ILE 6 1.289 -7.571 3.28 1.00 0.0 PROA
+ATOM 109 CD ILE 6 0.199 -8.11 1.481 1.00 0.0 PROA
+ATOM 110 HD1 ILE 6 0.953 -8.676 0.892 1.00 0.0 PROA
+ATOM 111 HD2 ILE 6 -0.492 -7.6 0.776 1.00 0.0 PROA
+ATOM 112 HD3 ILE 6 -0.37 -8.827 2.11 1.00 0.0 PROA
+ATOM 113 C ILE 6 3.62 -4.487 1.568 1.00 0.0 PROA
+ATOM 114 O ILE 6 3.82 -4.572 0.372 1.00 0.0 PROA
+ATOM 115 N LEU 7 4.45 -3.906 2.389 1.00 0.0 PROA
+ATOM 116 HN LEU 7 4.294 -3.848 3.372 1.00 0.0 PROA
+ATOM 117 CA LEU 7 5.702 -3.29 1.859 1.00 0.0 PROA
+ATOM 118 HA LEU 7 5.477 -2.811 0.917 1.00 0.0 PROA
+ATOM 119 CB LEU 7 6.218 -2.272 2.874 1.00 0.0 PROA
+ATOM 120 HB1 LEU 7 7.241 -1.945 2.59 1.00 0.0 PROA
+ATOM 121 HB2 LEU 7 6.257 -2.735 3.883 1.00 0.0 PROA
+ATOM 122 CG LEU 7 5.277 -1.067 2.894 1.00 0.0 PROA
+ATOM 123 HG LEU 7 4.323 -1.329 2.388 1.00 0.0 PROA
+ATOM 124 CD1 LEU 7 4.999 -0.668 4.344 1.00 0.0 PROA
+ATOM 125 HD11 LEU 7 5.948 -0.4 4.855 1.00 0.0 PROA
+ATOM 126 HD12 LEU 7 4.531 -1.517 4.887 1.00 0.0 PROA
+ATOM 127 HD13 LEU 7 4.321 0.212 4.371 1.00 0.0 PROA
+ATOM 128 CD2 LEU 7 5.942 0.104 2.17 1.00 0.0 PROA
+ATOM 129 HD21 LEU 7 6.161 -0.173 1.117 1.00 0.0 PROA
+ATOM 130 HD22 LEU 7 6.897 0.367 2.673 1.00 0.0 PROA
+ATOM 131 HD23 LEU 7 5.264 0.984 2.172 1.00 0.0 PROA
+ATOM 132 C LEU 7 6.776 -4.348 1.607 1.00 0.0 PROA
+ATOM 133 O LEU 7 7.26 -4.974 2.528 1.00 0.0 PROA
+ATOM 134 N ASN 8 7.121 -4.526 0.354 1.00 0.0 PROA
+ATOM 135 HN ASN 8 6.708 -4.023 -0.401 1.00 0.0 PROA
+ATOM 136 CA ASN 8 8.174 -5.517 0.012 1.00 0.0 PROA
+ATOM 137 HA ASN 8 8.344 -6.151 0.87 1.00 0.0 PROA
+ATOM 138 CB ASN 8 7.688 -6.338 -1.187 1.00 0.0 PROA
+ATOM 139 HB1 ASN 8 8.494 -6.405 -1.948 1.00 0.0 PROA
+ATOM 140 HB2 ASN 8 6.799 -5.851 -1.64 1.00 0.0 PROA
+ATOM 141 CG ASN 8 7.314 -7.738 -0.726 1.00 0.0 PROA
+ATOM 142 OD1 ASN 8 8.059 -8.4 -0.03 1.00 0.0 PROA
+ATOM 143 ND2 ASN 8 6.167 -8.225 -1.096 1.00 0.0 PROA
+ATOM 144 HD21 ASN 8 5.897 -9.143 -0.807 1.00 0.0 PROA
+ATOM 145 HD22 ASN 8 5.555 -7.681 -1.67 1.00 0.0 PROA
+ATOM 146 C ASN 8 9.476 -4.775 -0.333 1.00 0.0 PROA
+ATOM 147 O ASN 8 10.211 -5.157 -1.223 1.00 0.0 PROA
+ATOM 148 N GLY 9 9.74 -3.732 0.4 1.00 0.0 PROA
+ATOM 149 HN GLY 9 9.158 -3.426 1.149 1.00 0.0 PROA
+ATOM 150 CA GLY 9 10.969 -2.943 0.122 1.00 0.0 PROA
+ATOM 151 HA1 GLY 9 11.031 -2.141 0.843 1.00 0.0 PROA
+ATOM 152 HA2 GLY 9 10.898 -2.54 -0.878 1.00 0.0 PROA
+ATOM 153 C GLY 9 12.207 -3.827 0.231 1.00 0.0 PROA
+ATOM 154 O GLY 9 12.302 -4.667 1.104 1.00 0.0 PROA
+ATOM 155 N LYS 10 13.133 -3.614 -0.658 1.00 0.0 PROA
+ATOM 156 HN LYS 10 13.058 -2.921 -1.371 1.00 0.0 PROA
+ATOM 157 CA LYS 10 14.377 -4.434 -0.63 1.00 0.0 PROA
+ATOM 158 HA LYS 10 14.098 -5.475 -0.563 1.00 0.0 PROA
+ATOM 159 CB LYS 10 15.182 -4.173 -1.902 1.00 0.0 PROA
+ATOM 160 HB1 LYS 10 15.442 -3.095 -1.967 1.00 0.0 PROA
+ATOM 161 HB2 LYS 10 14.578 -4.45 -2.792 1.00 0.0 PROA
+ATOM 162 CG LYS 10 16.461 -5.011 -1.865 1.00 0.0 PROA
+ATOM 163 HG1 LYS 10 16.245 -6.005 -1.418 1.00 0.0 PROA
+ATOM 164 HG2 LYS 10 17.227 -4.498 -1.245 1.00 0.0 PROA
+ATOM 165 CD LYS 10 16.986 -5.19 -3.291 1.00 0.0 PROA
+ATOM 166 HD1 LYS 10 16.635 -4.35 -3.928 1.00 0.0 PROA
+ATOM 167 HD2 LYS 10 16.605 -6.144 -3.714 1.00 0.0 PROA
+ATOM 168 CE LYS 10 18.516 -5.212 -3.263 1.00 0.0 PROA
+ATOM 169 HE1 LYS 10 18.906 -5.708 -4.177 1.00 0.0 PROA
+ATOM 170 HE2 LYS 10 18.872 -5.746 -2.357 1.00 0.0 PROA
+ATOM 171 NZ LYS 10 19.056 -3.825 -3.224 1.00 0.0 PROA
+ATOM 172 HZ1 LYS 10 18.709 -3.341 -2.371 1.00 0.0 PROA
+ATOM 173 HZ2 LYS 10 18.741 -3.306 -4.069 1.00 0.0 PROA
+ATOM 174 HZ3 LYS 10 20.095 -3.858 -3.206 1.00 0.0 PROA
+ATOM 175 C LYS 10 15.211 -4.054 0.59 1.00 0.0 PROA
+ATOM 176 O LYS 10 15.959 -4.858 1.112 1.00 0.0 PROA
+ATOM 177 N THR 11 15.059 -2.83 1.017 1.00 0.0 PROA
+ATOM 178 HN THR 11 14.445 -2.175 0.583 1.00 0.0 PROA
+ATOM 179 CA THR 11 15.822 -2.358 2.202 1.00 0.0 PROA
+ATOM 180 HA THR 11 16.616 -3.063 2.401 1.00 0.0 PROA
+ATOM 181 CB THR 11 16.392 -0.97 1.905 1.00 0.0 PROA
+ATOM 182 HB THR 11 16.464 -0.361 2.831 1.00 0.0 PROA
+ATOM 183 OG1 THR 11 15.462 -0.382 1.001 1.00 0.0 PROA
+ATOM 184 HG1 THR 11 15.713 0.541 0.926 1.00 0.0 PROA
+ATOM 185 CG2 THR 11 17.707 -1.056 1.134 1.00 0.0 PROA
+ATOM 186 HG21 THR 11 17.549 -1.578 0.166 1.00 0.0 PROA
+ATOM 187 HG22 THR 11 18.456 -1.625 1.725 1.00 0.0 PROA
+ATOM 188 HG23 THR 11 18.092 -0.034 0.927 1.00 0.0 PROA
+ATOM 189 C THR 11 14.901 -2.278 3.423 1.00 0.0 PROA
+ATOM 190 O THR 11 15.353 -2.035 4.524 1.00 0.0 PROA
+ATOM 191 N LEU 12 13.626 -2.483 3.207 1.00 0.0 PROA
+ATOM 192 HN LEU 12 13.244 -2.687 2.309 1.00 0.0 PROA
+ATOM 193 CA LEU 12 12.68 -2.409 4.364 1.00 0.0 PROA
+ATOM 194 HA LEU 12 13.117 -2.937 5.199 1.00 0.0 PROA
+ATOM 195 CB LEU 12 12.445 -0.938 4.715 1.00 0.0 PROA
+ATOM 196 HB1 LEU 12 11.828 -0.46 3.924 1.00 0.0 PROA
+ATOM 197 HB2 LEU 12 13.42 -0.41 4.777 1.00 0.0 PROA
+ATOM 198 CG LEU 12 11.718 -0.839 6.066 1.00 0.0 PROA
+ATOM 199 HG LEU 12 10.802 -1.467 6.04 1.00 0.0 PROA
+ATOM 200 CD1 LEU 12 12.639 -1.322 7.198 1.00 0.0 PROA
+ATOM 201 HD11 LEU 12 13.628 -0.821 7.126 1.00 0.0 PROA
+ATOM 202 HD12 LEU 12 12.791 -2.42 7.119 1.00 0.0 PROA
+ATOM 203 HD13 LEU 12 12.188 -1.077 8.183 1.00 0.0 PROA
+ATOM 204 CD2 LEU 12 11.335 0.619 6.322 1.00 0.0 PROA
+ATOM 205 HD21 LEU 12 10.664 0.985 5.515 1.00 0.0 PROA
+ATOM 206 HD22 LEU 12 12.248 1.252 6.339 1.00 0.0 PROA
+ATOM 207 HD23 LEU 12 10.802 0.705 7.293 1.00 0.0 PROA
+ATOM 208 C LEU 12 11.338 -3.072 4.024 1.00 0.0 PROA
+ATOM 209 O LEU 12 10.709 -2.737 3.041 1.00 0.0 PROA
+ATOM 210 N LYS 13 10.929 -3.996 4.859 1.00 0.0 PROA
+ATOM 211 HN LYS 13 11.448 -4.268 5.666 1.00 0.0 PROA
+ATOM 212 CA LYS 13 9.626 -4.695 4.619 1.00 0.0 PROA
+ATOM 213 HA LYS 13 9.208 -4.328 3.693 1.00 0.0 PROA
+ATOM 214 CB LYS 13 9.869 -6.202 4.541 1.00 0.0 PROA
+ATOM 215 HB1 LYS 13 8.913 -6.724 4.322 1.00 0.0 PROA
+ATOM 216 HB2 LYS 13 10.263 -6.568 5.513 1.00 0.0 PROA
+ATOM 217 CG LYS 13 10.882 -6.493 3.431 1.00 0.0 PROA
+ATOM 218 HG1 LYS 13 11.321 -5.54 3.064 1.00 0.0 PROA
+ATOM 219 HG2 LYS 13 10.375 -7.003 2.585 1.00 0.0 PROA
+ATOM 220 CD LYS 13 11.989 -7.391 3.987 1.00 0.0 PROA
+ATOM 221 HD1 LYS 13 11.55 -8.343 4.356 1.00 0.0 PROA
+ATOM 222 HD2 LYS 13 12.498 -6.88 4.832 1.00 0.0 PROA
+ATOM 223 CE LYS 13 13.001 -7.685 2.877 1.00 0.0 PROA
+ATOM 224 HE1 LYS 13 12.47 -7.896 1.924 1.00 0.0 PROA
+ATOM 225 HE2 LYS 13 13.636 -8.552 3.16 1.00 0.0 PROA
+ATOM 226 NZ LYS 13 13.892 -6.511 2.66 1.00 0.0 PROA
+ATOM 227 HZ1 LYS 13 14.276 -6.193 3.573 1.00 0.0 PROA
+ATOM 228 HZ2 LYS 13 13.348 -5.739 2.225 1.00 0.0 PROA
+ATOM 229 HZ3 LYS 13 14.674 -6.781 2.03 1.00 0.0 PROA
+ATOM 230 C LYS 13 8.653 -4.391 5.765 1.00 0.0 PROA
+ATOM 231 O LYS 13 9.03 -4.407 6.921 1.00 0.0 PROA
+ATOM 232 N GLY 14 7.422 -4.123 5.423 1.00 0.0 PROA
+ATOM 233 HN GLY 14 7.105 -4.114 4.478 1.00 0.0 PROA
+ATOM 234 CA GLY 14 6.422 -3.811 6.484 1.00 0.0 PROA
+ATOM 235 HA1 GLY 14 6.543 -2.777 6.773 1.00 0.0 PROA
+ATOM 236 HA2 GLY 14 6.608 -4.458 7.328 1.00 0.0 PROA
+ATOM 237 C GLY 14 4.996 -4.035 5.973 1.00 0.0 PROA
+ATOM 238 O GLY 14 4.784 -4.706 4.983 1.00 0.0 PROA
+ATOM 239 N GLU 15 4.048 -3.464 6.666 1.00 0.0 PROA
+ATOM 240 HN GLU 15 4.225 -2.91 7.476 1.00 0.0 PROA
+ATOM 241 CA GLU 15 2.628 -3.627 6.257 1.00 0.0 PROA
+ATOM 242 HA GLU 15 2.525 -3.28 5.239 1.00 0.0 PROA
+ATOM 243 CB GLU 15 2.236 -5.102 6.367 1.00 0.0 PROA
+ATOM 244 HB1 GLU 15 2.641 -5.663 5.497 1.00 0.0 PROA
+ATOM 245 HB2 GLU 15 1.129 -5.196 6.371 1.00 0.0 PROA
+ATOM 246 CG GLU 15 2.806 -5.68 7.663 1.00 0.0 PROA
+ATOM 247 HG1 GLU 15 3.031 -4.858 8.375 1.00 0.0 PROA
+ATOM 248 HG2 GLU 15 3.74 -6.241 7.447 1.00 0.0 PROA
+ATOM 249 CD GLU 15 1.779 -6.626 8.288 1.00 0.0 PROA
+ATOM 250 OE1 GLU 15 1.486 -7.614 7.636 1.00 0.0 PROA
+ATOM 251 OE2 GLU 15 1.345 -6.306 9.382 1.00 0.0 PROA
+ATOM 252 C GLU 15 1.734 -2.783 7.176 1.00 0.0 PROA
+ATOM 253 O GLU 15 1.858 -2.839 8.383 1.00 0.0 PROA
+ATOM 254 N THR 16 0.856 -2.02 6.592 1.00 0.0 PROA
+ATOM 255 HN THR 16 0.744 -1.968 5.603 1.00 0.0 PROA
+ATOM 256 CA THR 16 -0.041 -1.168 7.434 1.00 0.0 PROA
+ATOM 257 HA THR 16 -0.175 -1.653 8.389 1.00 0.0 PROA
+ATOM 258 CB THR 16 0.599 0.212 7.613 1.00 0.0 PROA
+ATOM 259 HB THR 16 1.644 0.123 7.979 1.00 0.0 PROA
+ATOM 260 OG1 THR 16 -0.21 0.863 8.588 1.00 0.0 PROA
+ATOM 261 HG1 THR 16 0.176 1.733 8.714 1.00 0.0 PROA
+ATOM 262 CG2 THR 16 0.471 1.058 6.35 1.00 0.0 PROA
+ATOM 263 HG21 THR 16 -0.588 1.357 6.196 1.00 0.0 PROA
+ATOM 264 HG22 THR 16 0.806 0.473 5.467 1.00 0.0 PROA
+ATOM 265 HG23 THR 16 1.088 1.977 6.446 1.00 0.0 PROA
+ATOM 266 C THR 16 -1.41 -1.021 6.767 1.00 0.0 PROA
+ATOM 267 O THR 16 -1.527 -1.123 5.565 1.00 0.0 PROA
+ATOM 268 N THR 17 -2.416 -0.778 7.567 1.00 0.0 PROA
+ATOM 269 HN THR 17 -2.318 -0.68 8.554 1.00 0.0 PROA
+ATOM 270 CA THR 17 -3.792 -0.636 6.999 1.00 0.0 PROA
+ATOM 271 HA THR 17 -3.785 -1.015 5.988 1.00 0.0 PROA
+ATOM 272 CB THR 17 -4.777 -1.426 7.866 1.00 0.0 PROA
+ATOM 273 HB THR 17 -5.713 -1.644 7.31 1.00 0.0 PROA
+ATOM 274 OG1 THR 17 -5.05 -0.572 8.973 1.00 0.0 PROA
+ATOM 275 HG1 THR 17 -4.665 0.279 8.752 1.00 0.0 PROA
+ATOM 276 CG2 THR 17 -4.128 -2.668 8.474 1.00 0.0 PROA
+ATOM 277 HG21 THR 17 -3.389 -2.372 9.249 1.00 0.0 PROA
+ATOM 278 HG22 THR 17 -3.602 -3.245 7.684 1.00 0.0 PROA
+ATOM 279 HG23 THR 17 -4.904 -3.306 8.949 1.00 0.0 PROA
+ATOM 280 C THR 17 -4.211 0.834 6.971 1.00 0.0 PROA
+ATOM 281 O THR 17 -3.964 1.57 7.907 1.00 0.0 PROA
+ATOM 282 N THR 18 -4.838 1.226 5.89 1.00 0.0 PROA
+ATOM 283 HN THR 18 -5.032 0.618 5.124 1.00 0.0 PROA
+ATOM 284 CA THR 18 -5.298 2.643 5.765 1.00 0.0 PROA
+ATOM 285 HA THR 18 -5.145 3.137 6.713 1.00 0.0 PROA
+ATOM 286 CB THR 18 -4.495 3.335 4.659 1.00 0.0 PROA
+ATOM 287 HB THR 18 -3.425 3.041 4.699 1.00 0.0 PROA
+ATOM 288 OG1 THR 18 -4.633 4.727 4.928 1.00 0.0 PROA
+ATOM 289 HG1 THR 18 -4.135 5.179 4.243 1.00 0.0 PROA
+ATOM 290 CG2 THR 18 -5.134 3.128 3.288 1.00 0.0 PROA
+ATOM 291 HG21 THR 18 -6.085 3.699 3.22 1.00 0.0 PROA
+ATOM 292 HG22 THR 18 -5.355 2.05 3.133 1.00 0.0 PROA
+ATOM 293 HG23 THR 18 -4.447 3.487 2.492 1.00 0.0 PROA
+ATOM 294 C THR 18 -6.789 2.682 5.411 1.00 0.0 PROA
+ATOM 295 O THR 18 -7.286 1.83 4.693 1.00 0.0 PROA
+ATOM 296 N GLU 19 -7.472 3.665 5.929 1.00 0.0 PROA
+ATOM 297 HN GLU 19 -7.07 4.355 6.526 1.00 0.0 PROA
+ATOM 298 CA GLU 19 -8.928 3.784 5.629 1.00 0.0 PROA
+ATOM 299 HA GLU 19 -9.328 2.792 5.478 1.00 0.0 PROA
+ATOM 300 CB GLU 19 -9.627 4.475 6.8 1.00 0.0 PROA
+ATOM 301 HB1 GLU 19 -10.239 5.322 6.424 1.00 0.0 PROA
+ATOM 302 HB2 GLU 19 -8.869 4.868 7.51 1.00 0.0 PROA
+ATOM 303 CG GLU 19 -10.527 3.464 7.513 1.00 0.0 PROA
+ATOM 304 HG1 GLU 19 -9.914 2.625 7.907 1.00 0.0 PROA
+ATOM 305 HG2 GLU 19 -11.28 3.062 6.802 1.00 0.0 PROA
+ATOM 306 CD GLU 19 -11.244 4.157 8.673 1.00 0.0 PROA
+ATOM 307 OE1 GLU 19 -10.552 4.85 9.401 1.00 0.0 PROA
+ATOM 308 OE2 GLU 19 -12.443 3.954 8.767 1.00 0.0 PROA
+ATOM 309 C GLU 19 -9.13 4.606 4.354 1.00 0.0 PROA
+ATOM 310 O GLU 19 -8.688 5.735 4.266 1.00 0.0 PROA
+ATOM 311 N ALA 20 -9.79 4.021 3.391 1.00 0.0 PROA
+ATOM 312 HN ALA 20 -10.152 3.095 3.461 1.00 0.0 PROA
+ATOM 313 CA ALA 20 -10.029 4.752 2.111 1.00 0.0 PROA
+ATOM 314 HA ALA 20 -9.928 5.811 2.298 1.00 0.0 PROA
+ATOM 315 CB ALA 20 -9.008 4.287 1.073 1.00 0.0 PROA
+ATOM 316 HB1 ALA 20 -8.854 3.19 1.154 1.00 0.0 PROA
+ATOM 317 HB2 ALA 20 -8.035 4.795 1.245 1.00 0.0 PROA
+ATOM 318 HB3 ALA 20 -9.375 4.519 0.051 1.00 0.0 PROA
+ATOM 319 C ALA 20 -11.446 4.473 1.598 1.00 0.0 PROA
+ATOM 320 O ALA 20 -12.02 3.441 1.883 1.00 0.0 PROA
+ATOM 321 N VAL 21 -11.978 5.402 0.852 1.00 0.0 PROA
+ATOM 322 HN VAL 21 -11.508 6.249 0.615 1.00 0.0 PROA
+ATOM 323 CA VAL 21 -13.357 5.212 0.315 1.00 0.0 PROA
+ATOM 324 HA VAL 21 -13.919 4.616 1.019 1.00 0.0 PROA
+ATOM 325 CB VAL 21 -14.011 6.579 0.122 1.00 0.0 PROA
+ATOM 326 HB VAL 21 -14.39 6.954 1.097 1.00 0.0 PROA
+ATOM 327 CG1 VAL 21 -12.975 7.556 -0.439 1.00 0.0 PROA
+ATOM 328 HG11 VAL 21 -12.464 7.108 -1.318 1.00 0.0 PROA
+ATOM 329 HG12 VAL 21 -12.212 7.784 0.336 1.00 0.0 PROA
+ATOM 330 HG13 VAL 21 -13.475 8.495 -0.76 1.00 0.0 PROA
+ATOM 331 CG2 VAL 21 -15.169 6.449 -0.869 1.00 0.0 PROA
+ATOM 332 HG21 VAL 21 -15.831 5.607 -0.574 1.00 0.0 PROA
+ATOM 333 HG22 VAL 21 -14.774 6.249 -1.888 1.00 0.0 PROA
+ATOM 334 HG23 VAL 21 -15.767 7.385 -0.876 1.00 0.0 PROA
+ATOM 335 C VAL 21 -13.311 4.475 -1.028 1.00 0.0 PROA
+ATOM 336 O VAL 21 -14.244 3.788 -1.393 1.00 0.0 PROA
+ATOM 337 N ASP 22 -12.223 4.635 -1.736 1.00 0.0 PROA
+ATOM 338 HN ASP 22 -11.455 5.197 -1.439 1.00 0.0 PROA
+ATOM 339 CA ASP 22 -12.102 3.952 -3.059 1.00 0.0 PROA
+ATOM 340 HA ASP 22 -12.76 3.096 -3.063 1.00 0.0 PROA
+ATOM 341 CB ASP 22 -12.486 4.934 -4.163 1.00 0.0 PROA
+ATOM 342 HB1 ASP 22 -13.592 4.995 -4.245 1.00 0.0 PROA
+ATOM 343 HB2 ASP 22 -12.068 4.592 -5.134 1.00 0.0 PROA
+ATOM 344 CG ASP 22 -11.925 6.316 -3.828 1.00 0.0 PROA
+ATOM 345 OD1 ASP 22 -11.033 6.349 -2.997 1.00 0.0 PROA
+ATOM 346 OD2 ASP 22 -12.42 7.26 -4.422 1.00 0.0 PROA
+ATOM 347 C ASP 22 -10.663 3.471 -3.281 1.00 0.0 PROA
+ATOM 348 O ASP 22 -9.794 3.702 -2.464 1.00 0.0 PROA
+ATOM 349 N ALA 23 -10.446 2.813 -4.387 1.00 0.0 PROA
+ATOM 350 HN ALA 23 -11.157 2.626 -5.06 1.00 0.0 PROA
+ATOM 351 CA ALA 23 -9.075 2.304 -4.683 1.00 0.0 PROA
+ATOM 352 HA ALA 23 -8.665 1.88 -3.778 1.00 0.0 PROA
+ATOM 353 CB ALA 23 -9.163 1.247 -5.783 1.00 0.0 PROA
+ATOM 354 HB1 ALA 23 -9.758 1.634 -6.637 1.00 0.0 PROA
+ATOM 355 HB2 ALA 23 -9.658 0.333 -5.391 1.00 0.0 PROA
+ATOM 356 HB3 ALA 23 -8.144 0.994 -6.147 1.00 0.0 PROA
+ATOM 357 C ALA 23 -8.168 3.449 -5.149 1.00 0.0 PROA
+ATOM 358 O ALA 23 -7.017 3.524 -4.771 1.00 0.0 PROA
+ATOM 359 N ALA 24 -8.708 4.317 -5.959 1.00 0.0 PROA
+ATOM 360 HN ALA 24 -9.654 4.263 -6.27 1.00 0.0 PROA
+ATOM 361 CA ALA 24 -7.886 5.458 -6.459 1.00 0.0 PROA
+ATOM 362 HA ALA 24 -7.095 5.063 -7.079 1.00 0.0 PROA
+ATOM 363 CB ALA 24 -8.779 6.404 -7.26 1.00 0.0 PROA
+ATOM 364 HB1 ALA 24 -9.597 6.794 -6.617 1.00 0.0 PROA
+ATOM 365 HB2 ALA 24 -9.231 5.862 -8.118 1.00 0.0 PROA
+ATOM 366 HB3 ALA 24 -8.181 7.263 -7.633 1.00 0.0 PROA
+ATOM 367 C ALA 24 -7.259 6.216 -5.287 1.00 0.0 PROA
+ATOM 368 O ALA 24 -6.061 6.419 -5.245 1.00 0.0 PROA
+ATOM 369 N THR 25 -8.08 6.621 -4.358 1.00 0.0 PROA
+ATOM 370 HN THR 25 -9.063 6.459 -4.385 1.00 0.0 PROA
+ATOM 371 CA THR 25 -7.539 7.367 -3.186 1.00 0.0 PROA
+ATOM 372 HA THR 25 -6.955 8.198 -3.551 1.00 0.0 PROA
+ATOM 373 CB THR 25 -8.702 7.863 -2.321 1.00 0.0 PROA
+ATOM 374 HB THR 25 -9.55 8.207 -2.951 1.00 0.0 PROA
+ATOM 375 OG1 THR 25 -8.164 8.955 -1.582 1.00 0.0 PROA
+ATOM 376 HG1 THR 25 -8.88 9.281 -1.032 1.00 0.0 PROA
+ATOM 377 CG2 THR 25 -9.107 6.829 -1.275 1.00 0.0 PROA
+ATOM 378 HG21 THR 25 -8.317 6.741 -0.499 1.00 0.0 PROA
+ATOM 379 HG22 THR 25 -9.243 5.837 -1.757 1.00 0.0 PROA
+ATOM 380 HG23 THR 25 -10.054 7.139 -0.783 1.00 0.0 PROA
+ATOM 381 C THR 25 -6.628 6.456 -2.356 1.00 0.0 PROA
+ATOM 382 O THR 25 -5.731 6.92 -1.681 1.00 0.0 PROA
+ATOM 383 N ALA 26 -6.878 5.175 -2.426 1.00 0.0 PROA
+ATOM 384 HN ALA 26 -7.614 4.788 -2.976 1.00 0.0 PROA
+ATOM 385 CA ALA 26 -6.028 4.225 -1.65 1.00 0.0 PROA
+ATOM 386 HA ALA 26 -5.953 4.586 -0.635 1.00 0.0 PROA
+ATOM 387 CB ALA 26 -6.664 2.836 -1.683 1.00 0.0 PROA
+ATOM 388 HB1 ALA 26 -6.585 2.404 -2.704 1.00 0.0 PROA
+ATOM 389 HB2 ALA 26 -7.739 2.906 -1.409 1.00 0.0 PROA
+ATOM 390 HB3 ALA 26 -6.14 2.163 -0.971 1.00 0.0 PROA
+ATOM 391 C ALA 26 -4.625 4.16 -2.263 1.00 0.0 PROA
+ATOM 392 O ALA 26 -3.639 4.083 -1.557 1.00 0.0 PROA
+ATOM 393 N GLU 27 -4.566 4.197 -3.569 1.00 0.0 PROA
+ATOM 394 HN GLU 27 -5.373 4.262 -4.151 1.00 0.0 PROA
+ATOM 395 CA GLU 27 -3.24 4.141 -4.246 1.00 0.0 PROA
+ATOM 396 HA GLU 27 -2.743 3.229 -3.951 1.00 0.0 PROA
+ATOM 397 CB GLU 27 -3.454 4.176 -5.758 1.00 0.0 PROA
+ATOM 398 HB1 GLU 27 -2.481 4.341 -6.269 1.00 0.0 PROA
+ATOM 399 HB2 GLU 27 -4.142 5.009 -6.019 1.00 0.0 PROA
+ATOM 400 CG GLU 27 -4.058 2.847 -6.217 1.00 0.0 PROA
+ATOM 401 HG1 GLU 27 -5.094 2.75 -5.829 1.00 0.0 PROA
+ATOM 402 HG2 GLU 27 -3.445 2.003 -5.835 1.00 0.0 PROA
+ATOM 403 CD GLU 27 -4.083 2.805 -7.746 1.00 0.0 PROA
+ATOM 404 OE1 GLU 27 -3.856 3.857 -8.321 1.00 0.0 PROA
+ATOM 405 OE2 GLU 27 -4.328 1.723 -8.254 1.00 0.0 PROA
+ATOM 406 C GLU 27 -2.382 5.34 -3.828 1.00 0.0 PROA
+ATOM 407 O GLU 27 -1.185 5.221 -3.659 1.00 0.0 PROA
+ATOM 408 N LYS 28 -3.015 6.47 -3.673 1.00 0.0 PROA
+ATOM 409 HN LYS 28 -3.998 6.57 -3.808 1.00 0.0 PROA
+ATOM 410 CA LYS 28 -2.252 7.69 -3.273 1.00 0.0 PROA
+ATOM 411 HA LYS 28 -1.295 7.675 -3.774 1.00 0.0 PROA
+ATOM 412 CB LYS 28 -3.053 8.928 -3.673 1.00 0.0 PROA
+ATOM 413 HB1 LYS 28 -2.532 9.843 -3.318 1.00 0.0 PROA
+ATOM 414 HB2 LYS 28 -4.062 8.887 -3.211 1.00 0.0 PROA
+ATOM 415 CG LYS 28 -3.184 8.967 -5.199 1.00 0.0 PROA
+ATOM 416 HG1 LYS 28 -2.976 7.959 -5.617 1.00 0.0 PROA
+ATOM 417 HG2 LYS 28 -2.45 9.688 -5.618 1.00 0.0 PROA
+ATOM 418 CD LYS 28 -4.605 9.399 -5.579 1.00 0.0 PROA
+ATOM 419 HD1 LYS 28 -5.34 8.686 -5.147 1.00 0.0 PROA
+ATOM 420 HD2 LYS 28 -4.712 9.399 -6.685 1.00 0.0 PROA
+ATOM 421 CE LYS 28 -4.873 10.806 -5.036 1.00 0.0 PROA
+ATOM 422 HE1 LYS 28 -3.943 11.413 -5.076 1.00 0.0 PROA
+ATOM 423 HE2 LYS 28 -5.246 10.746 -3.991 1.00 0.0 PROA
+ATOM 424 NZ LYS 28 -5.909 11.492 -5.859 1.00 0.0 PROA
+ATOM 425 HZ1 LYS 28 -6.793 10.945 -5.831 1.00 0.0 PROA
+ATOM 426 HZ2 LYS 28 -5.578 11.566 -6.842 1.00 0.0 PROA
+ATOM 427 HZ3 LYS 28 -6.079 12.445 -5.478 1.00 0.0 PROA
+ATOM 428 C LYS 28 -2.012 7.701 -1.759 1.00 0.0 PROA
+ATOM 429 O LYS 28 -0.94 8.046 -1.302 1.00 0.0 PROA
+ATOM 430 N VAL 29 -3.013 7.323 -1.014 1.00 0.0 PROA
+ATOM 431 HN VAL 29 -3.893 7.036 -1.383 1.00 0.0 PROA
+ATOM 432 CA VAL 29 -2.856 7.312 0.469 1.00 0.0 PROA
+ATOM 433 HA VAL 29 -2.684 8.325 0.802 1.00 0.0 PROA
+ATOM 434 CB VAL 29 -4.124 6.745 1.1 1.00 0.0 PROA
+ATOM 435 HB VAL 29 -4.441 5.834 0.549 1.00 0.0 PROA
+ATOM 436 CG1 VAL 29 -3.845 6.393 2.562 1.00 0.0 PROA
+ATOM 437 HG11 VAL 29 -3.206 7.173 3.027 1.00 0.0 PROA
+ATOM 438 HG12 VAL 29 -3.315 5.418 2.622 1.00 0.0 PROA
+ATOM 439 HG13 VAL 29 -4.8 6.335 3.126 1.00 0.0 PROA
+ATOM 440 CG2 VAL 29 -5.233 7.797 1.037 1.00 0.0 PROA
+ATOM 441 HG21 VAL 29 -5.2 8.329 0.062 1.00 0.0 PROA
+ATOM 442 HG22 VAL 29 -5.096 8.54 1.851 1.00 0.0 PROA
+ATOM 443 HG23 VAL 29 -6.225 7.307 1.14 1.00 0.0 PROA
+ATOM 444 C VAL 29 -1.658 6.449 0.869 1.00 0.0 PROA
+ATOM 445 O VAL 29 -0.759 6.907 1.548 1.00 0.0 PROA
+ATOM 446 N PHE 30 -1.666 5.217 0.439 1.00 0.0 PROA
+ATOM 447 HN PHE 30 -2.398 4.834 -0.119 1.00 0.0 PROA
+ATOM 448 CA PHE 30 -0.528 4.32 0.792 1.00 0.0 PROA
+ATOM 449 HA PHE 30 -0.426 4.308 1.867 1.00 0.0 PROA
+ATOM 450 CB PHE 30 -0.802 2.909 0.262 1.00 0.0 PROA
+ATOM 451 HB1 PHE 30 0.155 2.367 0.11 1.00 0.0 PROA
+ATOM 452 HB2 PHE 30 -1.365 2.964 -0.694 1.00 0.0 PROA
+ATOM 453 CG PHE 30 -1.647 2.113 1.269 1.00 0.0 PROA
+ATOM 454 CD1 PHE 30 -1.175 1.86 2.549 1.00 0.0 PROA
+ATOM 455 HD1 PHE 30 -0.204 2.228 2.846 1.00 0.0 PROA
+ATOM 456 CE1 PHE 30 -1.941 1.139 3.447 1.00 0.0 PROA
+ATOM 457 HE1 PHE 30 -1.567 0.948 4.442 1.00 0.0 PROA
+ATOM 458 CZ PHE 30 -3.175 0.665 3.077 1.00 0.0 PROA
+ATOM 459 HZ PHE 30 -3.77 0.099 3.779 1.00 0.0 PROA
+ATOM 460 CD2 PHE 30 -2.895 1.631 0.911 1.00 0.0 PROA
+ATOM 461 HD2 PHE 30 -3.279 1.82 -0.081 1.00 0.0 PROA
+ATOM 462 CE2 PHE 30 -3.652 0.911 1.813 1.00 0.0 PROA
+ATOM 463 HE2 PHE 30 -4.624 0.539 1.523 1.00 0.0 PROA
+ATOM 464 C PHE 30 0.769 4.851 0.169 1.00 0.0 PROA
+ATOM 465 O PHE 30 1.797 4.892 0.814 1.00 0.0 PROA
+ATOM 466 N LYS 31 0.697 5.245 -1.075 1.00 0.0 PROA
+ATOM 467 HN LYS 31 -0.141 5.214 -1.614 1.00 0.0 PROA
+ATOM 468 CA LYS 31 1.924 5.773 -1.741 1.00 0.0 PROA
+ATOM 469 HA LYS 31 2.643 4.971 -1.815 1.00 0.0 PROA
+ATOM 470 CB LYS 31 1.56 6.3 -3.128 1.00 0.0 PROA
+ATOM 471 HB1 LYS 31 0.797 7.102 -3.036 1.00 0.0 PROA
+ATOM 472 HB2 LYS 31 1.141 5.476 -3.744 1.00 0.0 PROA
+ATOM 473 CG LYS 31 2.818 6.858 -3.798 1.00 0.0 PROA
+ATOM 474 HG1 LYS 31 3.716 6.553 -3.22 1.00 0.0 PROA
+ATOM 475 HG2 LYS 31 2.768 7.968 -3.824 1.00 0.0 PROA
+ATOM 476 CD LYS 31 2.913 6.313 -5.225 1.00 0.0 PROA
+ATOM 477 HD1 LYS 31 1.946 6.466 -5.75 1.00 0.0 PROA
+ATOM 478 HD2 LYS 31 3.138 5.225 -5.197 1.00 0.0 PROA
+ATOM 479 CE LYS 31 4.027 7.051 -5.971 1.00 0.0 PROA
+ATOM 480 HE1 LYS 31 4.328 6.475 -6.872 1.00 0.0 PROA
+ATOM 481 HE2 LYS 31 4.901 7.197 -5.301 1.00 0.0 PROA
+ATOM 482 NZ LYS 31 3.558 8.393 -6.417 1.00 0.0 PROA
+ATOM 483 HZ1 LYS 31 3.277 8.956 -5.589 1.00 0.0 PROA
+ATOM 484 HZ2 LYS 31 2.743 8.282 -7.053 1.00 0.0 PROA
+ATOM 485 HZ3 LYS 31 4.327 8.879 -6.921 1.00 0.0 PROA
+ATOM 486 C LYS 31 2.521 6.902 -0.903 1.00 0.0 PROA
+ATOM 487 O LYS 31 3.724 7.036 -0.802 1.00 0.0 PROA
+ATOM 488 N GLN 32 1.664 7.692 -0.318 1.00 0.0 PROA
+ATOM 489 HN GLN 32 0.676 7.589 -0.405 1.00 0.0 PROA
+ATOM 490 CA GLN 32 2.162 8.811 0.528 1.00 0.0 PROA
+ATOM 491 HA GLN 32 2.87 9.387 -0.049 1.00 0.0 PROA
+ATOM 492 CB GLN 32 0.977 9.679 0.954 1.00 0.0 PROA
+ATOM 493 HB1 GLN 32 0.37 9.138 1.71 1.00 0.0 PROA
+ATOM 494 HB2 GLN 32 0.338 9.899 0.072 1.00 0.0 PROA
+ATOM 495 CG GLN 32 1.498 10.987 1.552 1.00 0.0 PROA
+ATOM 496 HG1 GLN 32 2.47 10.809 2.059 1.00 0.0 PROA
+ATOM 497 HG2 GLN 32 0.768 11.38 2.292 1.00 0.0 PROA
+ATOM 498 CD GLN 32 1.689 12.012 0.432 1.00 0.0 PROA
+ATOM 499 OE1 GLN 32 0.814 12.229 -0.382 1.00 0.0 PROA
+ATOM 500 NE2 GLN 32 2.817 12.664 0.356 1.00 0.0 PROA
+ATOM 501 HE21 GLN 32 2.957 13.337 -0.37 1.00 0.0 PROA
+ATOM 502 HE22 GLN 32 3.541 12.49 1.024 1.00 0.0 PROA
+ATOM 503 C GLN 32 2.864 8.248 1.766 1.00 0.0 PROA
+ATOM 504 O GLN 32 3.748 8.87 2.321 1.00 0.0 PROA
+ATOM 505 N TYR 33 2.453 7.076 2.171 1.00 0.0 PROA
+ATOM 506 HN TYR 33 1.726 6.565 1.719 1.00 0.0 PROA
+ATOM 507 CA TYR 33 3.087 6.449 3.367 1.00 0.0 PROA
+ATOM 508 HA TYR 33 3.263 7.219 4.104 1.00 0.0 PROA
+ATOM 509 CB TYR 33 2.153 5.373 3.922 1.00 0.0 PROA
+ATOM 510 HB1 TYR 33 1.898 4.637 3.13 1.00 0.0 PROA
+ATOM 511 HB2 TYR 33 1.227 5.836 4.326 1.00 0.0 PROA
+ATOM 512 CG TYR 33 2.858 4.632 5.06 1.00 0.0 PROA
+ATOM 513 CD1 TYR 33 3.761 3.627 4.784 1.00 0.0 PROA
+ATOM 514 HD1 TYR 33 3.972 3.363 3.758 1.00 0.0 PROA
+ATOM 515 CE1 TYR 33 4.397 2.957 5.808 1.00 0.0 PROA
+ATOM 516 HE1 TYR 33 5.101 2.171 5.578 1.00 0.0 PROA
+ATOM 517 CZ TYR 33 4.141 3.283 7.124 1.00 0.0 PROA
+ATOM 518 OH TYR 33 4.779 2.613 8.148 1.00 0.0 PROA
+ATOM 519 HH TYR 33 5.566 2.198 7.786 1.00 0.0 PROA
+ATOM 520 CD2 TYR 33 2.601 4.959 6.376 1.00 0.0 PROA
+ATOM 521 HD2 TYR 33 1.896 5.745 6.606 1.00 0.0 PROA
+ATOM 522 CE2 TYR 33 3.238 4.289 7.4 1.00 0.0 PROA
+ATOM 523 HE2 TYR 33 3.028 4.554 8.426 1.00 0.0 PROA
+ATOM 524 C TYR 33 4.428 5.815 2.979 1.00 0.0 PROA
+ATOM 525 O TYR 33 5.45 6.11 3.566 1.00 0.0 PROA
+ATOM 526 N ALA 34 4.392 4.958 1.998 1.00 0.0 PROA
+ATOM 527 HN ALA 34 3.554 4.713 1.517 1.00 0.0 PROA
+ATOM 528 CA ALA 34 5.655 4.296 1.553 1.00 0.0 PROA
+ATOM 529 HA ALA 34 5.977 3.617 2.328 1.00 0.0 PROA
+ATOM 530 CB ALA 34 5.391 3.543 0.251 1.00 0.0 PROA
+ATOM 531 HB1 ALA 34 4.59 4.051 -0.328 1.00 0.0 PROA
+ATOM 532 HB2 ALA 34 5.064 2.505 0.474 1.00 0.0 PROA
+ATOM 533 HB3 ALA 34 6.315 3.519 -0.366 1.00 0.0 PROA
+ATOM 534 C ALA 34 6.747 5.346 1.321 1.00 0.0 PROA
+ATOM 535 O ALA 34 7.92 5.072 1.481 1.00 0.0 PROA
+ATOM 536 N ASN 35 6.335 6.526 0.948 1.00 0.0 PROA
+ATOM 537 HN ASN 35 5.373 6.753 0.817 1.00 0.0 PROA
+ATOM 538 CA ASN 35 7.333 7.607 0.699 1.00 0.0 PROA
+ATOM 539 HA ASN 35 8.067 7.24 -0.003 1.00 0.0 PROA
+ATOM 540 CB ASN 35 6.612 8.83 0.136 1.00 0.0 PROA
+ATOM 541 HB1 ASN 35 5.985 9.295 0.927 1.00 0.0 PROA
+ATOM 542 HB2 ASN 35 5.962 8.527 -0.712 1.00 0.0 PROA
+ATOM 543 CG ASN 35 7.646 9.846 -0.355 1.00 0.0 PROA
+ATOM 544 OD1 ASN 35 8.378 9.599 -1.293 1.00 0.0 PROA
+ATOM 545 ND2 ASN 35 7.739 10.998 0.251 1.00 0.0 PROA
+ATOM 546 HD21 ASN 35 8.409 11.673 -0.058 1.00 0.0 PROA
+ATOM 547 HD22 ASN 35 7.14 11.206 1.024 1.00 0.0 PROA
+ATOM 548 C ASN 35 8.04 7.987 2.004 1.00 0.0 PROA
+ATOM 549 O ASN 35 9.203 8.34 2.004 1.00 0.0 PROA
+ATOM 550 N ASP 36 7.321 7.905 3.09 1.00 0.0 PROA
+ATOM 551 HN ASP 36 6.368 7.613 3.095 1.00 0.0 PROA
+ATOM 552 CA ASP 36 7.935 8.261 4.404 1.00 0.0 PROA
+ATOM 553 HA ASP 36 8.432 9.214 4.302 1.00 0.0 PROA
+ATOM 554 CB ASP 36 6.839 8.336 5.465 1.00 0.0 PROA
+ATOM 555 HB1 ASP 36 7.288 8.246 6.477 1.00 0.0 PROA
+ATOM 556 HB2 ASP 36 6.111 7.51 5.314 1.00 0.0 PROA
+ATOM 557 CG ASP 36 6.114 9.679 5.349 1.00 0.0 PROA
+ATOM 558 OD1 ASP 36 6.773 10.673 5.604 1.00 0.0 PROA
+ATOM 559 OD2 ASP 36 4.942 9.634 5.012 1.00 0.0 PROA
+ATOM 560 C ASP 36 8.973 7.208 4.814 1.00 0.0 PROA
+ATOM 561 O ASP 36 9.514 7.262 5.902 1.00 0.0 PROA
+ATOM 562 N ASN 37 9.223 6.272 3.932 1.00 0.0 PROA
+ATOM 563 HN ASN 37 8.774 6.228 3.043 1.00 0.0 PROA
+ATOM 564 CA ASN 37 10.226 5.203 4.244 1.00 0.0 PROA
+ATOM 565 HA ASN 37 10.768 5.492 5.132 1.00 0.0 PROA
+ATOM 566 CB ASN 37 9.496 3.878 4.465 1.00 0.0 PROA
+ATOM 567 HB1 ASN 37 10.234 3.06 4.607 1.00 0.0 PROA
+ATOM 568 HB2 ASN 37 8.861 3.646 3.584 1.00 0.0 PROA
+ATOM 569 CG ASN 37 8.615 3.988 5.711 1.00 0.0 PROA
+ATOM 570 OD1 ASN 37 8.88 3.378 6.728 1.00 0.0 PROA
+ATOM 571 ND2 ASN 37 7.559 4.754 5.675 1.00 0.0 PROA
+ATOM 572 HD21 ASN 37 6.973 4.836 6.481 1.00 0.0 PROA
+ATOM 573 HD22 ASN 37 7.336 5.259 4.841 1.00 0.0 PROA
+ATOM 574 C ASN 37 11.217 5.05 3.084 1.00 0.0 PROA
+ATOM 575 O ASN 37 12.339 4.625 3.277 1.00 0.0 PROA
+ATOM 576 N GLY 38 10.778 5.401 1.903 1.00 0.0 PROA
+ATOM 577 HN GLY 38 9.857 5.749 1.744 1.00 0.0 PROA
+ATOM 578 CA GLY 38 11.677 5.286 0.718 1.00 0.0 PROA
+ATOM 579 HA1 GLY 38 12.698 5.232 1.067 1.00 0.0 PROA
+ATOM 580 HA2 GLY 38 11.541 6.16 0.099 1.00 0.0 PROA
+ATOM 581 C GLY 38 11.343 4.029 -0.088 1.00 0.0 PROA
+ATOM 582 O GLY 38 12.215 3.24 -0.398 1.00 0.0 PROA
+ATOM 583 N VAL 39 10.082 3.872 -0.408 1.00 0.0 PROA
+ATOM 584 HN VAL 39 9.371 4.521 -0.148 1.00 0.0 PROA
+ATOM 585 CA VAL 39 9.654 2.674 -1.2 1.00 0.0 PROA
+ATOM 586 HA VAL 39 10.538 2.146 -1.527 1.00 0.0 PROA
+ATOM 587 CB VAL 39 8.785 1.778 -0.316 1.00 0.0 PROA
+ATOM 588 HB VAL 39 7.81 2.275 -0.122 1.00 0.0 PROA
+ATOM 589 CG1 VAL 39 8.551 0.443 -1.028 1.00 0.0 PROA
+ATOM 590 HG11 VAL 39 9.518 0.024 -1.381 1.00 0.0 PROA
+ATOM 591 HG12 VAL 39 7.888 0.594 -1.906 1.00 0.0 PROA
+ATOM 592 HG13 VAL 39 8.085 -0.282 -0.328 1.00 0.0 PROA
+ATOM 593 CG2 VAL 39 9.51 1.523 1.007 1.00 0.0 PROA
+ATOM 594 HG21 VAL 39 9.539 2.454 1.612 1.00 0.0 PROA
+ATOM 595 HG22 VAL 39 10.553 1.196 0.81 1.00 0.0 PROA
+ATOM 596 HG23 VAL 39 8.976 0.74 1.586 1.00 0.0 PROA
+ATOM 597 C VAL 39 8.848 3.117 -2.426 1.00 0.0 PROA
+ATOM 598 O VAL 39 7.652 3.318 -2.344 1.00 0.0 PROA
+ATOM 599 N ASP 40 9.528 3.258 -3.538 1.00 0.0 PROA
+ATOM 600 HN ASP 40 10.509 3.09 -3.602 1.00 0.0 PROA
+ATOM 601 CA ASP 40 8.827 3.69 -4.789 1.00 0.0 PROA
+ATOM 602 HA ASP 40 7.762 3.601 -4.632 1.00 0.0 PROA
+ATOM 603 CB ASP 40 9.208 5.139 -5.101 1.00 0.0 PROA
+ATOM 604 HB1 ASP 40 8.693 5.473 -6.027 1.00 0.0 PROA
+ATOM 605 HB2 ASP 40 10.307 5.216 -5.247 1.00 0.0 PROA
+ATOM 606 CG ASP 40 8.787 6.035 -3.935 1.00 0.0 PROA
+ATOM 607 OD1 ASP 40 9.169 5.697 -2.827 1.00 0.0 PROA
+ATOM 608 OD2 ASP 40 8.107 7.008 -4.219 1.00 0.0 PROA
+ATOM 609 C ASP 40 9.236 2.793 -5.962 1.00 0.0 PROA
+ATOM 610 O ASP 40 10.392 2.738 -6.332 1.00 0.0 PROA
+ATOM 611 N GLY 41 8.275 2.108 -6.519 1.00 0.0 PROA
+ATOM 612 HN GLY 41 7.327 2.149 -6.214 1.00 0.0 PROA
+ATOM 613 CA GLY 41 8.583 1.213 -7.67 1.00 0.0 PROA
+ATOM 614 HA1 GLY 41 9.151 0.369 -7.307 1.00 0.0 PROA
+ATOM 615 HA2 GLY 41 9.162 1.769 -8.392 1.00 0.0 PROA
+ATOM 616 C GLY 41 7.287 0.722 -8.317 1.00 0.0 PROA
+ATOM 617 O GLY 41 6.571 1.487 -8.932 1.00 0.0 PROA
+ATOM 618 N GLU 42 7.014 -0.545 -8.162 1.00 0.0 PROA
+ATOM 619 HN GLU 42 7.604 -1.174 -7.661 1.00 0.0 PROA
+ATOM 620 CA GLU 42 5.765 -1.105 -8.753 1.00 0.0 PROA
+ATOM 621 HA GLU 42 5.43 -0.441 -9.536 1.00 0.0 PROA
+ATOM 622 CB GLU 42 6.054 -2.489 -9.311 1.00 0.0 PROA
+ATOM 623 HB1 GLU 42 5.161 -2.869 -9.852 1.00 0.0 PROA
+ATOM 624 HB2 GLU 42 6.293 -3.186 -8.479 1.00 0.0 PROA
+ATOM 625 CG GLU 42 7.242 -2.407 -10.272 1.00 0.0 PROA
+ATOM 626 HG1 GLU 42 8.083 -3.021 -9.885 1.00 0.0 PROA
+ATOM 627 HG2 GLU 42 7.576 -1.352 -10.369 1.00 0.0 PROA
+ATOM 628 CD GLU 42 6.818 -2.934 -11.644 1.00 0.0 PROA
+ATOM 629 OE1 GLU 42 6.254 -2.14 -12.379 1.00 0.0 PROA
+ATOM 630 OE2 GLU 42 7.081 -4.102 -11.88 1.00 0.0 PROA
+ATOM 631 C GLU 42 4.692 -1.213 -7.673 1.00 0.0 PROA
+ATOM 632 O GLU 42 5.001 -1.443 -6.522 1.00 0.0 PROA
+ATOM 633 N TRP 43 3.457 -1.056 -8.07 1.00 0.0 PROA
+ATOM 634 HN TRP 43 3.207 -0.886 -9.02 1.00 0.0 PROA
+ATOM 635 CA TRP 43 2.343 -1.13 -7.075 1.00 0.0 PROA
+ATOM 636 HA TRP 43 2.751 -1.433 -6.122 1.00 0.0 PROA
+ATOM 637 CB TRP 43 1.697 0.244 -6.975 1.00 0.0 PROA
+ATOM 638 HB1 TRP 43 0.683 0.156 -6.529 1.00 0.0 PROA
+ATOM 639 HB2 TRP 43 1.613 0.699 -7.985 1.00 0.0 PROA
+ATOM 640 CG TRP 43 2.573 1.127 -6.086 1.00 0.0 PROA
+ATOM 641 CD1 TRP 43 3.74 1.623 -6.479 1.00 0.0 PROA
+ATOM 642 HD1 TRP 43 4.222 1.51 -7.437 1.00 0.0 PROA
+ATOM 643 NE1 TRP 43 4.179 2.297 -5.406 1.00 0.0 PROA
+ATOM 644 HE1 TRP 43 5.027 2.777 -5.396 1.00 0.0 PROA
+ATOM 645 CE2 TRP 43 3.336 2.255 -4.322 1.00 0.0 PROA
+ATOM 646 CD2 TRP 43 2.306 1.476 -4.83 1.00 0.0 PROA
+ATOM 647 CE3 TRP 43 1.22 1.177 -4.011 1.00 0.0 PROA
+ATOM 648 HE3 TRP 43 0.401 0.575 -4.374 1.00 0.0 PROA
+ATOM 649 CZ3 TRP 43 1.176 1.65 -2.715 1.00 0.0 PROA
+ATOM 650 HZ3 TRP 43 0.332 1.414 -2.084 1.00 0.0 PROA
+ATOM 651 CZ2 TRP 43 3.284 2.724 -3.026 1.00 0.0 PROA
+ATOM 652 HZ2 TRP 43 4.081 3.331 -2.623 1.00 0.0 PROA
+ATOM 653 CH2 TRP 43 2.205 2.421 -2.224 1.00 0.0 PROA
+ATOM 654 HH2 TRP 43 2.167 2.789 -1.209 1.00 0.0 PROA
+ATOM 655 C TRP 43 1.302 -2.16 -7.508 1.00 0.0 PROA
+ATOM 656 O TRP 43 0.94 -2.232 -8.665 1.00 0.0 PROA
+ATOM 657 N THR 44 0.846 -2.936 -6.556 1.00 0.0 PROA
+ATOM 658 HN THR 44 1.148 -2.869 -5.608 1.00 0.0 PROA
+ATOM 659 CA THR 44 -0.177 -3.982 -6.872 1.00 0.0 PROA
+ATOM 660 HA THR 44 -0.449 -3.891 -7.913 1.00 0.0 PROA
+ATOM 661 CB THR 44 0.417 -5.364 -6.586 1.00 0.0 PROA
+ATOM 662 HB THR 44 -0.384 -6.119 -6.436 1.00 0.0 PROA
+ATOM 663 OG1 THR 44 1.166 -5.198 -5.386 1.00 0.0 PROA
+ATOM 664 HG1 THR 44 0.937 -4.328 -5.05 1.00 0.0 PROA
+ATOM 665 CG2 THR 44 1.438 -5.765 -7.646 1.00 0.0 PROA
+ATOM 666 HG21 THR 44 2.271 -5.03 -7.671 1.00 0.0 PROA
+ATOM 667 HG22 THR 44 0.955 -5.789 -8.646 1.00 0.0 PROA
+ATOM 668 HG23 THR 44 1.856 -6.767 -7.409 1.00 0.0 PROA
+ATOM 669 C THR 44 -1.437 -3.78 -6.019 1.00 0.0 PROA
+ATOM 670 O THR 44 -1.434 -3.037 -5.058 1.00 0.0 PROA
+ATOM 671 N TYR 45 -2.486 -4.453 -6.402 1.00 0.0 PROA
+ATOM 672 HN TYR 45 -2.481 -5.06 -7.193 1.00 0.0 PROA
+ATOM 673 CA TYR 45 -3.771 -4.336 -5.649 1.00 0.0 PROA
+ATOM 674 HA TYR 45 -3.558 -3.974 -4.654 1.00 0.0 PROA
+ATOM 675 CB TYR 45 -4.683 -3.354 -6.409 1.00 0.0 PROA
+ATOM 676 HB1 TYR 45 -5.144 -3.869 -7.279 1.00 0.0 PROA
+ATOM 677 HB2 TYR 45 -4.088 -2.482 -6.754 1.00 0.0 PROA
+ATOM 678 CG TYR 45 -5.834 -2.816 -5.514 1.00 0.0 PROA
+ATOM 679 CD1 TYR 45 -6.71 -3.665 -4.843 1.00 0.0 PROA
+ATOM 680 HD1 TYR 45 -6.598 -4.735 -4.938 1.00 0.0 PROA
+ATOM 681 CE1 TYR 45 -7.721 -3.149 -4.057 1.00 0.0 PROA
+ATOM 682 HE1 TYR 45 -8.39 -3.819 -3.538 1.00 0.0 PROA
+ATOM 683 CZ TYR 45 -7.884 -1.789 -3.928 1.00 0.0 PROA
+ATOM 684 OH TYR 45 -8.9 -1.276 -3.148 1.00 0.0 PROA
+ATOM 685 HH TYR 45 -9.563 -1.961 -3.036 1.00 0.0 PROA
+ATOM 686 CD2 TYR 45 -6.009 -1.456 -5.377 1.00 0.0 PROA
+ATOM 687 HD2 TYR 45 -5.342 -0.779 -5.89 1.00 0.0 PROA
+ATOM 688 CE2 TYR 45 -7.024 -0.948 -4.594 1.00 0.0 PROA
+ATOM 689 HE2 TYR 45 -7.145 0.121 -4.503 1.00 0.0 PROA
+ATOM 690 C TYR 45 -4.43 -5.718 -5.575 1.00 0.0 PROA
+ATOM 691 O TYR 45 -4.613 -6.372 -6.583 1.00 0.0 PROA
+ATOM 692 N ASP 46 -4.769 -6.13 -4.381 1.00 0.0 PROA
+ATOM 693 HN ASP 46 -4.61 -5.595 -3.555 1.00 0.0 PROA
+ATOM 694 CA ASP 46 -5.428 -7.463 -4.213 1.00 0.0 PROA
+ATOM 695 HA ASP 46 -5.326 -8.014 -5.136 1.00 0.0 PROA
+ATOM 696 CB ASP 46 -4.758 -8.209 -3.063 1.00 0.0 PROA
+ATOM 697 HB1 ASP 46 -5.134 -7.821 -2.092 1.00 0.0 PROA
+ATOM 698 HB2 ASP 46 -3.657 -8.065 -3.111 1.00 0.0 PROA
+ATOM 699 CG ASP 46 -5.079 -9.701 -3.171 1.00 0.0 PROA
+ATOM 700 OD1 ASP 46 -5.981 -10.007 -3.934 1.00 0.0 PROA
+ATOM 701 OD2 ASP 46 -4.404 -10.45 -2.485 1.00 0.0 PROA
+ATOM 702 C ASP 46 -6.918 -7.275 -3.896 1.00 0.0 PROA
+ATOM 703 O ASP 46 -7.348 -7.468 -2.776 1.00 0.0 PROA
+ATOM 704 N ASP 47 -7.675 -6.902 -4.89 1.00 0.0 PROA
+ATOM 705 HN ASP 47 -7.331 -6.745 -5.812 1.00 0.0 PROA
+ATOM 706 CA ASP 47 -9.135 -6.693 -4.658 1.00 0.0 PROA
+ATOM 707 HA ASP 47 -9.255 -6.014 -3.827 1.00 0.0 PROA
+ATOM 708 CB ASP 47 -9.765 -6.113 -5.924 1.00 0.0 PROA
+ATOM 709 HB1 ASP 47 -9.872 -6.91 -6.691 1.00 0.0 PROA
+ATOM 710 HB2 ASP 47 -9.121 -5.302 -6.328 1.00 0.0 PROA
+ATOM 711 CG ASP 47 -11.145 -5.545 -5.587 1.00 0.0 PROA
+ATOM 712 OD1 ASP 47 -11.204 -4.803 -4.621 1.00 0.0 PROA
+ATOM 713 OD2 ASP 47 -12.063 -5.887 -6.314 1.00 0.0 PROA
+ATOM 714 C ASP 47 -9.817 -8.022 -4.309 1.00 0.0 PROA
+ATOM 715 O ASP 47 -11.022 -8.087 -4.169 1.00 0.0 PROA
+ATOM 716 N ALA 48 -9.029 -9.055 -4.174 1.00 0.0 PROA
+ATOM 717 HN ALA 48 -8.04 -9.008 -4.287 1.00 0.0 PROA
+ATOM 718 CA ALA 48 -9.617 -10.385 -3.833 1.00 0.0 PROA
+ATOM 719 HA ALA 48 -10.605 -10.443 -4.266 1.00 0.0 PROA
+ATOM 720 CB ALA 48 -8.717 -11.486 -4.391 1.00 0.0 PROA
+ATOM 721 HB1 ALA 48 -7.763 -11.523 -3.823 1.00 0.0 PROA
+ATOM 722 HB2 ALA 48 -8.487 -11.281 -5.458 1.00 0.0 PROA
+ATOM 723 HB3 ALA 48 -9.223 -12.471 -4.299 1.00 0.0 PROA
+ATOM 724 C ALA 48 -9.733 -10.543 -2.313 1.00 0.0 PROA
+ATOM 725 O ALA 48 -10.513 -11.338 -1.828 1.00 0.0 PROA
+ATOM 726 N THR 49 -8.953 -9.783 -1.593 1.00 0.0 PROA
+ATOM 727 HN THR 49 -8.311 -9.129 -1.986 1.00 0.0 PROA
+ATOM 728 CA THR 49 -9.008 -9.88 -0.103 1.00 0.0 PROA
+ATOM 729 HA THR 49 -9.991 -10.226 0.181 1.00 0.0 PROA
+ATOM 730 CB THR 49 -7.931 -10.858 0.378 1.00 0.0 PROA
+ATOM 731 HB THR 49 -7.905 -10.909 1.487 1.00 0.0 PROA
+ATOM 732 OG1 THR 49 -6.708 -10.324 -0.119 1.00 0.0 PROA
+ATOM 733 HG1 THR 49 -6.66 -10.587 -1.041 1.00 0.0 PROA
+ATOM 734 CG2 THR 49 -8.073 -12.227 -0.285 1.00 0.0 PROA
+ATOM 735 HG21 THR 49 -7.802 -12.16 -1.36 1.00 0.0 PROA
+ATOM 736 HG22 THR 49 -9.124 -12.579 -0.205 1.00 0.0 PROA
+ATOM 737 HG23 THR 49 -7.395 -12.957 0.207 1.00 0.0 PROA
+ATOM 738 C THR 49 -8.765 -8.503 0.526 1.00 0.0 PROA
+ATOM 739 O THR 49 -8.463 -8.398 1.698 1.00 0.0 PROA
+ATOM 740 N LYS 50 -8.9 -7.477 -0.27 1.00 0.0 PROA
+ATOM 741 HN LYS 50 -9.146 -7.561 -1.232 1.00 0.0 PROA
+ATOM 742 CA LYS 50 -8.681 -6.098 0.261 1.00 0.0 PROA
+ATOM 743 HA LYS 50 -8.734 -5.403 -0.564 1.00 0.0 PROA
+ATOM 744 CB LYS 50 -9.754 -5.779 1.304 1.00 0.0 PROA
+ATOM 745 HB1 LYS 50 -9.674 -4.714 1.61 1.00 0.0 PROA
+ATOM 746 HB2 LYS 50 -9.609 -6.421 2.199 1.00 0.0 PROA
+ATOM 747 CG LYS 50 -11.137 -6.04 0.7 1.00 0.0 PROA
+ATOM 748 HG1 LYS 50 -11.189 -7.083 0.32 1.00 0.0 PROA
+ATOM 749 HG2 LYS 50 -11.315 -5.341 -0.145 1.00 0.0 PROA
+ATOM 750 CD LYS 50 -12.204 -5.829 1.777 1.00 0.0 PROA
+ATOM 751 HD1 LYS 50 -13.042 -5.229 1.363 1.00 0.0 PROA
+ATOM 752 HD2 LYS 50 -11.764 -5.284 2.639 1.00 0.0 PROA
+ATOM 753 CE LYS 50 -12.722 -7.192 2.237 1.00 0.0 PROA
+ATOM 754 HE1 LYS 50 -13.261 -7.695 1.406 1.00 0.0 PROA
+ATOM 755 HE2 LYS 50 -13.397 -7.068 3.11 1.00 0.0 PROA
+ATOM 756 NZ LYS 50 -11.588 -8.065 2.649 1.00 0.0 PROA
+ATOM 757 HZ1 LYS 50 -11.286 -7.811 3.611 1.00 0.0 PROA
+ATOM 758 HZ2 LYS 50 -10.793 -7.935 1.991 1.00 0.0 PROA
+ATOM 759 HZ3 LYS 50 -11.892 -9.059 2.632 1.00 0.0 PROA
+ATOM 760 C LYS 50 -7.292 -5.994 0.899 1.00 0.0 PROA
+ATOM 761 O LYS 50 -7.162 -5.705 2.072 1.00 0.0 PROA
+ATOM 762 N THR 51 -6.288 -6.235 0.103 1.00 0.0 PROA
+ATOM 763 HN THR 51 -6.402 -6.471 -0.859 1.00 0.0 PROA
+ATOM 764 CA THR 51 -4.889 -6.164 0.622 1.00 0.0 PROA
+ATOM 765 HA THR 51 -4.893 -5.621 1.555 1.00 0.0 PROA
+ATOM 766 CB THR 51 -4.382 -7.596 0.825 1.00 0.0 PROA
+ATOM 767 HB THR 51 -4.06 -8.046 -0.138 1.00 0.0 PROA
+ATOM 768 OG1 THR 51 -5.5 -8.305 1.349 1.00 0.0 PROA
+ATOM 769 HG1 THR 51 -5.784 -8.903 0.654 1.00 0.0 PROA
+ATOM 770 CG2 THR 51 -3.313 -7.681 1.906 1.00 0.0 PROA
+ATOM 771 HG21 THR 51 -3.765 -7.501 2.905 1.00 0.0 PROA
+ATOM 772 HG22 THR 51 -2.531 -6.912 1.726 1.00 0.0 PROA
+ATOM 773 HG23 THR 51 -2.852 -8.692 1.903 1.00 0.0 PROA
+ATOM 774 C THR 51 -3.991 -5.45 -0.405 1.00 0.0 PROA
+ATOM 775 O THR 51 -3.755 -5.966 -1.479 1.00 0.0 PROA
+ATOM 776 N PHE 52 -3.508 -4.279 -0.063 1.00 0.0 PROA
+ATOM 777 HN PHE 52 -3.697 -3.838 0.811 1.00 0.0 PROA
+ATOM 778 CA PHE 52 -2.63 -3.559 -1.021 1.00 0.0 PROA
+ATOM 779 HA PHE 52 -3.038 -3.68 -2.013 1.00 0.0 PROA
+ATOM 780 CB PHE 52 -2.568 -2.091 -0.645 1.00 0.0 PROA
+ATOM 781 HB1 PHE 52 -1.511 -1.761 -0.554 1.00 0.0 PROA
+ATOM 782 HB2 PHE 52 -3.106 -1.915 0.311 1.00 0.0 PROA
+ATOM 783 CG PHE 52 -3.239 -1.259 -1.734 1.00 0.0 PROA
+ATOM 784 CD1 PHE 52 -2.548 -0.886 -2.874 1.00 0.0 PROA
+ATOM 785 HD1 PHE 52 -1.519 -1.189 -3.003 1.00 0.0 PROA
+ATOM 786 CE1 PHE 52 -3.17 -0.128 -3.846 1.00 0.0 PROA
+ATOM 787 HE1 PHE 52 -2.632 0.153 -4.74 1.00 0.0 PROA
+ATOM 788 CZ PHE 52 -4.475 0.269 -3.674 1.00 0.0 PROA
+ATOM 789 HZ PHE 52 -4.959 0.877 -4.424 1.00 0.0 PROA
+ATOM 790 CD2 PHE 52 -4.545 -0.87 -1.588 1.00 0.0 PROA
+ATOM 791 HD2 PHE 52 -5.095 -1.167 -0.707 1.00 0.0 PROA
+ATOM 792 CE2 PHE 52 -5.162 -0.108 -2.547 1.00 0.0 PROA
+ATOM 793 HE2 PHE 52 -6.19 0.196 -2.415 1.00 0.0 PROA
+ATOM 794 C PHE 52 -1.22 -4.148 -0.952 1.00 0.0 PROA
+ATOM 795 O PHE 52 -0.878 -4.82 0 1.00 0.0 PROA
+ATOM 796 N THR 53 -0.429 -3.891 -1.95 1.00 0.0 PROA
+ATOM 797 HN THR 53 -0.697 -3.346 -2.74 1.00 0.0 PROA
+ATOM 798 CA THR 53 0.953 -4.434 -1.924 1.00 0.0 PROA
+ATOM 799 HA THR 53 1.34 -4.338 -0.92 1.00 0.0 PROA
+ATOM 800 CB THR 53 0.917 -5.899 -2.352 1.00 0.0 PROA
+ATOM 801 HB THR 53 0.392 -6.018 -3.323 1.00 0.0 PROA
+ATOM 802 OG1 THR 53 0.195 -6.561 -1.318 1.00 0.0 PROA
+ATOM 803 HG1 THR 53 -0.304 -5.878 -0.864 1.00 0.0 PROA
+ATOM 804 CG2 THR 53 2.309 -6.523 -2.335 1.00 0.0 PROA
+ATOM 805 HG21 THR 53 2.809 -6.315 -1.365 1.00 0.0 PROA
+ATOM 806 HG22 THR 53 2.927 -6.092 -3.152 1.00 0.0 PROA
+ATOM 807 HG23 THR 53 2.232 -7.624 -2.466 1.00 0.0 PROA
+ATOM 808 C THR 53 1.851 -3.649 -2.875 1.00 0.0 PROA
+ATOM 809 O THR 53 1.457 -3.322 -3.971 1.00 0.0 PROA
+ATOM 810 N VAL 54 3.04 -3.359 -2.425 1.00 0.0 PROA
+ATOM 811 HN VAL 54 3.355 -3.618 -1.515 1.00 0.0 PROA
+ATOM 812 CA VAL 54 3.996 -2.606 -3.285 1.00 0.0 PROA
+ATOM 813 HA VAL 54 3.643 -2.647 -4.305 1.00 0.0 PROA
+ATOM 814 CB VAL 54 4.077 -1.152 -2.797 1.00 0.0 PROA
+ATOM 815 HB VAL 54 3.054 -0.725 -2.724 1.00 0.0 PROA
+ATOM 816 CG1 VAL 54 4.745 -1.115 -1.432 1.00 0.0 PROA
+ATOM 817 HG11 VAL 54 5.823 -1.365 -1.528 1.00 0.0 PROA
+ATOM 818 HG12 VAL 54 4.268 -1.857 -0.757 1.00 0.0 PROA
+ATOM 819 HG13 VAL 54 4.654 -0.098 -0.994 1.00 0.0 PROA
+ATOM 820 CG2 VAL 54 4.903 -0.317 -3.776 1.00 0.0 PROA
+ATOM 821 HG21 VAL 54 4.346 -0.183 -4.728 1.00 0.0 PROA
+ATOM 822 HG22 VAL 54 5.863 -0.832 -3.996 1.00 0.0 PROA
+ATOM 823 HG23 VAL 54 5.107 0.684 -3.34 1.00 0.0 PROA
+ATOM 824 C VAL 54 5.37 -3.273 -3.189 1.00 0.0 PROA
+ATOM 825 O VAL 54 5.701 -3.863 -2.179 1.00 0.0 PROA
+ATOM 826 N THR 55 6.137 -3.172 -4.233 1.00 0.0 PROA
+ATOM 827 HN THR 55 5.873 -2.683 -5.061 1.00 0.0 PROA
+ATOM 828 CA THR 55 7.485 -3.812 -4.217 1.00 0.0 PROA
+ATOM 829 HA THR 55 7.793 -3.942 -3.19 1.00 0.0 PROA
+ATOM 830 CB THR 55 7.388 -5.161 -4.932 1.00 0.0 PROA
+ATOM 831 HB THR 55 7.22 -5.024 -6.021 1.00 0.0 PROA
+ATOM 832 OG1 THR 55 6.265 -5.806 -4.338 1.00 0.0 PROA
+ATOM 833 HG1 THR 55 5.512 -5.234 -4.505 1.00 0.0 PROA
+ATOM 834 CG2 THR 55 8.581 -6.064 -4.621 1.00 0.0 PROA
+ATOM 835 HG21 THR 55 9.082 -5.727 -3.688 1.00 0.0 PROA
+ATOM 836 HG22 THR 55 9.316 -6.02 -5.453 1.00 0.0 PROA
+ATOM 837 HG23 THR 55 8.236 -7.111 -4.481 1.00 0.0 PROA
+ATOM 838 C THR 55 8.503 -2.923 -4.94 1.00 0.0 PROA
+ATOM 839 O THR 55 8.412 -2.718 -6.134 1.00 0.0 PROA
+ATOM 840 N GLU 56 9.454 -2.415 -4.204 1.00 0.0 PROA
+ATOM 841 HN GLU 56 9.536 -2.579 -3.224 1.00 0.0 PROA
+ATOM 842 CA GLU 56 10.483 -1.54 -4.842 1.00 0.0 PROA
+ATOM 843 HA GLU 56 9.981 -0.701 -5.3 1.00 0.0 PROA
+ATOM 844 CB GLU 56 11.468 -1.062 -3.776 1.00 0.0 PROA
+ATOM 845 HB1 GLU 56 12.427 -1.614 -3.877 1.00 0.0 PROA
+ATOM 846 HB2 GLU 56 11.049 -1.253 -2.765 1.00 0.0 PROA
+ATOM 847 CG GLU 56 11.713 0.436 -3.959 1.00 0.0 PROA
+ATOM 848 HG1 GLU 56 10.788 1.001 -3.716 1.00 0.0 PROA
+ATOM 849 HG2 GLU 56 12.002 0.645 -5.011 1.00 0.0 PROA
+ATOM 850 CD GLU 56 12.84 0.882 -3.025 1.00 0.0 PROA
+ATOM 851 OE1 GLU 56 12.82 0.421 -1.896 1.00 0.0 PROA
+ATOM 852 OE2 GLU 56 13.656 1.658 -3.493 1.00 0.0 PROA
+ATOM 853 C GLU 56 11.24 -2.317 -5.924 1.00 0.0 PROA
+ATOM 854 OT1 GLU 56 10.918 -3.519 -6.124 1.00 0.0 PROA
+ATOM 855 OT2 GLU 56 12.147 -1.715 -6.559 1.00 0.0 PROA
+ATOM 856 OT HOH 113 -19.609 -13.357 -12.573 1.00 0.00 WATR
+ATOM 857 HT HOH 113 -18.852 -12.771 -12.573 1.00 0.00 WATR
+ATOM 858 HT HOH 113 -20.366 -12.771 -12.573 1.00 0.00 WATR
+ATOM 859 OT HOH 114 -17.146 -10.894 -12.573 1.00 0.00 WATR
+ATOM 860 HT HOH 114 -16.389 -10.308 -12.573 1.00 0.00 WATR
+ATOM 861 HT HOH 114 -17.903 -10.308 -12.573 1.00 0.00 WATR
+ATOM 862 OT HOH 115 -17.146 -13.357 -10.110 1.00 0.00 WATR
+ATOM 863 HT HOH 115 -16.389 -12.771 -10.110 1.00 0.00 WATR
+ATOM 864 HT HOH 115 -17.903 -12.771 -10.110 1.00 0.00 WATR
+ATOM 865 OT HOH 116 -19.609 -10.894 -10.110 1.00 0.00 WATR
+ATOM 866 HT HOH 116 -18.852 -10.308 -10.110 1.00 0.00 WATR
+ATOM 867 HT HOH 116 -20.366 -10.308 -10.110 1.00 0.00 WATR
+ATOM 868 OT HOH 117 -19.609 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 869 HT HOH 117 -18.852 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 870 HT HOH 117 -20.366 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 871 OT HOH 118 -17.146 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 872 HT HOH 118 -16.389 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 873 HT HOH 118 -17.903 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 874 OT HOH 119 -17.146 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 875 HT HOH 119 -16.389 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 876 HT HOH 119 -17.903 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 877 OT HOH 120 -19.609 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 878 HT HOH 120 -18.852 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 879 HT HOH 120 -20.366 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 880 OT HOH 121 -19.609 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 881 HT HOH 121 -18.852 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 882 HT HOH 121 -20.366 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 883 OT HOH 122 -17.146 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 884 HT HOH 122 -16.389 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 885 HT HOH 122 -17.903 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 886 OT HOH 123 -17.146 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 887 HT HOH 123 -16.389 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 888 HT HOH 123 -17.903 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 889 OT HOH 124 -19.609 -10.894 -0.2573 1.00 0.00 WATR
+ATOM 890 HT HOH 124 -18.852 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 891 HT HOH 124 -20.366 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 892 OT HOH 125 -19.609 -13.357 2.20580 1.00 0.00 WATR
+ATOM 893 HT HOH 125 -18.852 -12.771 2.20580 1.00 0.00 WATR
+ATOM 894 HT HOH 125 -20.366 -12.771 2.20580 1.00 0.00 WATR
+ATOM 895 OT HOH 126 -17.146 -10.894 2.20580 1.00 0.00 WATR
+ATOM 896 HT HOH 126 -16.389 -10.308 2.20580 1.00 0.00 WATR
+ATOM 897 HT HOH 126 -17.903 -10.308 2.20580 1.00 0.00 WATR
+ATOM 898 OT HOH 127 -17.146 -13.357 4.66901 1.00 0.00 WATR
+ATOM 899 HT HOH 127 -16.389 -12.771 4.66901 1.00 0.00 WATR
+ATOM 900 HT HOH 127 -17.903 -12.771 4.66901 1.00 0.00 WATR
+ATOM 901 OT HOH 128 -19.609 -10.894 4.66901 1.00 0.00 WATR
+ATOM 902 HT HOH 128 -18.852 -10.308 4.66901 1.00 0.00 WATR
+ATOM 903 HT HOH 128 -20.366 -10.308 4.66901 1.00 0.00 WATR
+ATOM 904 OT HOH 129 -19.609 -13.357 7.13221 1.00 0.00 WATR
+ATOM 905 HT HOH 129 -18.852 -12.771 7.13221 1.00 0.00 WATR
+ATOM 906 HT HOH 129 -20.366 -12.771 7.13221 1.00 0.00 WATR
+ATOM 907 OT HOH 130 -17.146 -10.894 7.13221 1.00 0.00 WATR
+ATOM 908 HT HOH 130 -16.389 -10.308 7.13221 1.00 0.00 WATR
+ATOM 909 HT HOH 130 -17.903 -10.308 7.13221 1.00 0.00 WATR
+ATOM 910 OT HOH 131 -17.146 -13.357 9.59542 1.00 0.00 WATR
+ATOM 911 HT HOH 131 -16.389 -12.771 9.59542 1.00 0.00 WATR
+ATOM 912 HT HOH 131 -17.903 -12.771 9.59542 1.00 0.00 WATR
+ATOM 913 OT HOH 132 -19.609 -10.894 9.59542 1.00 0.00 WATR
+ATOM 914 HT HOH 132 -18.852 -10.308 9.59542 1.00 0.00 WATR
+ATOM 915 HT HOH 132 -20.366 -10.308 9.59542 1.00 0.00 WATR
+ATOM 916 OT HOH 133 -19.609 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 917 HT HOH 133 -18.852 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 918 HT HOH 133 -20.366 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 919 OT HOH 134 -17.146 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 920 HT HOH 134 -16.389 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 921 HT HOH 134 -17.903 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 922 OT HOH 135 -17.146 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 923 HT HOH 135 -16.389 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 924 HT HOH 135 -17.903 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 925 OT HOH 136 -19.609 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 926 HT HOH 136 -18.852 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 927 HT HOH 136 -20.366 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 928 OT HOH 137 -19.609 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 929 HT HOH 137 -18.852 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 930 HT HOH 137 -20.366 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 931 OT HOH 138 -17.146 -5.9680 -7.6470 1.00 0.00 WATR
+ATOM 932 HT HOH 138 -16.389 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 933 HT HOH 138 -17.903 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 934 OT HOH 139 -17.146 -8.4312 -5.1838 1.00 0.00 WATR
+ATOM 935 HT HOH 139 -16.389 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 936 HT HOH 139 -17.903 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 937 OT HOH 140 -19.609 -5.9680 -5.1838 1.00 0.00 WATR
+ATOM 938 HT HOH 140 -18.852 -5.3821 -5.1838 1.00 0.00 WATR
+ATOM 939 HT HOH 140 -20.366 -5.3821 -5.1838 1.00 0.00 WATR
+ATOM 940 OT HOH 141 -19.609 -8.4312 -2.7206 1.00 0.00 WATR
+ATOM 941 HT HOH 141 -18.852 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 942 HT HOH 141 -20.366 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 943 OT HOH 142 -17.146 -5.9680 -2.7206 1.00 0.00 WATR
+ATOM 944 HT HOH 142 -16.389 -5.3821 -2.7206 1.00 0.00 WATR
+ATOM 945 HT HOH 142 -17.903 -5.3821 -2.7206 1.00 0.00 WATR
+ATOM 946 OT HOH 143 -17.146 -8.4312 -0.2573 1.00 0.00 WATR
+ATOM 947 HT HOH 143 -16.389 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 948 HT HOH 143 -17.903 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 949 OT HOH 144 -19.609 -5.9680 -0.2573 1.00 0.00 WATR
+ATOM 950 HT HOH 144 -18.852 -5.3821 -0.2573 1.00 0.00 WATR
+ATOM 951 HT HOH 144 -20.366 -5.3821 -0.2573 1.00 0.00 WATR
+ATOM 952 OT HOH 145 -19.609 -8.4312 2.20580 1.00 0.00 WATR
+ATOM 953 HT HOH 145 -18.852 -7.8453 2.20580 1.00 0.00 WATR
+ATOM 954 HT HOH 145 -20.366 -7.8453 2.20580 1.00 0.00 WATR
+ATOM 955 OT HOH 146 -17.146 -5.9680 2.20580 1.00 0.00 WATR
+ATOM 956 HT HOH 146 -16.389 -5.3821 2.20580 1.00 0.00 WATR
+ATOM 957 HT HOH 146 -17.903 -5.3821 2.20580 1.00 0.00 WATR
+ATOM 958 OT HOH 147 -17.146 -8.4312 4.66901 1.00 0.00 WATR
+ATOM 959 HT HOH 147 -16.389 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 960 HT HOH 147 -17.903 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 961 OT HOH 148 -19.609 -5.9680 4.66901 1.00 0.00 WATR
+ATOM 962 HT HOH 148 -18.852 -5.3821 4.66901 1.00 0.00 WATR
+ATOM 963 HT HOH 148 -20.366 -5.3821 4.66901 1.00 0.00 WATR
+ATOM 964 OT HOH 149 -19.609 -8.4312 7.13221 1.00 0.00 WATR
+ATOM 965 HT HOH 149 -18.852 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 966 HT HOH 149 -20.366 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 967 OT HOH 150 -17.146 -5.9680 7.13221 1.00 0.00 WATR
+ATOM 968 HT HOH 150 -16.389 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 969 HT HOH 150 -17.903 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 970 OT HOH 151 -17.146 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 971 HT HOH 151 -16.389 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 972 HT HOH 151 -17.903 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 973 OT HOH 152 -19.609 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 974 HT HOH 152 -18.852 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 975 HT HOH 152 -20.366 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 976 OT HOH 153 -19.609 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 977 HT HOH 153 -18.852 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 978 HT HOH 153 -20.366 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 979 OT HOH 154 -17.146 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 980 HT HOH 154 -16.389 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 981 HT HOH 154 -17.903 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 982 OT HOH 155 -17.146 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 983 HT HOH 155 -16.389 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 984 HT HOH 155 -17.903 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 985 OT HOH 156 -19.609 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 986 HT HOH 156 -18.852 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 987 HT HOH 156 -20.366 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 988 OT HOH 157 -19.609 -3.5048 -7.6470 1.00 0.00 WATR
+ATOM 989 HT HOH 157 -18.852 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 990 HT HOH 157 -20.366 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 991 OT HOH 158 -17.146 -1.0416 -7.6470 1.00 0.00 WATR
+ATOM 992 HT HOH 158 -16.389 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 993 HT HOH 158 -17.903 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 994 OT HOH 159 -17.146 -3.5048 -5.1838 1.00 0.00 WATR
+ATOM 995 HT HOH 159 -16.389 -2.9189 -5.1838 1.00 0.00 WATR
+ATOM 996 HT HOH 159 -17.903 -2.9189 -5.1838 1.00 0.00 WATR
+ATOM 997 OT HOH 160 -19.609 -1.0416 -5.1838 1.00 0.00 WATR
+ATOM 998 HT HOH 160 -18.852 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 999 HT HOH 160 -20.366 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 1000 OT HOH 161 -19.609 -3.5048 -2.7206 1.00 0.00 WATR
+ATOM 1001 HT HOH 161 -18.852 -2.9189 -2.7206 1.00 0.00 WATR
+ATOM 1002 HT HOH 161 -20.366 -2.9189 -2.7206 1.00 0.00 WATR
+ATOM 1003 OT HOH 162 -17.146 -1.0416 -2.7206 1.00 0.00 WATR
+ATOM 1004 HT HOH 162 -16.389 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 1005 HT HOH 162 -17.903 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 1006 OT HOH 163 -17.146 -3.5048 -0.2573 1.00 0.00 WATR
+ATOM 1007 HT HOH 163 -16.389 -2.9189 -0.2573 1.00 0.00 WATR
+ATOM 1008 HT HOH 163 -17.903 -2.9189 -0.2573 1.00 0.00 WATR
+ATOM 1009 OT HOH 164 -19.609 -3.5048 2.20580 1.00 0.00 WATR
+ATOM 1010 HT HOH 164 -18.852 -2.9189 2.20580 1.00 0.00 WATR
+ATOM 1011 HT HOH 164 -20.366 -2.9189 2.20580 1.00 0.00 WATR
+ATOM 1012 OT HOH 165 -17.146 -3.5048 4.66901 1.00 0.00 WATR
+ATOM 1013 HT HOH 165 -16.389 -2.9189 4.66901 1.00 0.00 WATR
+ATOM 1014 HT HOH 165 -17.903 -2.9189 4.66901 1.00 0.00 WATR
+ATOM 1015 OT HOH 166 -19.609 -1.0416 4.66901 1.00 0.00 WATR
+ATOM 1016 HT HOH 166 -18.852 -0.4557 4.66901 1.00 0.00 WATR
+ATOM 1017 HT HOH 166 -20.366 -0.4557 4.66901 1.00 0.00 WATR
+ATOM 1018 OT HOH 167 -19.609 -3.5048 7.13221 1.00 0.00 WATR
+ATOM 1019 HT HOH 167 -18.852 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 1020 HT HOH 167 -20.366 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 1021 OT HOH 168 -17.146 -1.0416 7.13221 1.00 0.00 WATR
+ATOM 1022 HT HOH 168 -16.389 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 1023 HT HOH 168 -17.903 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 1024 OT HOH 169 -17.146 -3.5048 9.59542 1.00 0.00 WATR
+ATOM 1025 HT HOH 169 -16.389 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 1026 HT HOH 169 -17.903 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 1027 OT HOH 170 -19.609 -1.0416 9.59542 1.00 0.00 WATR
+ATOM 1028 HT HOH 170 -18.852 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1029 HT HOH 170 -20.366 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1030 OT HOH 171 -19.609 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1031 HT HOH 171 -18.852 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1032 HT HOH 171 -20.366 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1033 OT HOH 172 -17.146 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1034 HT HOH 172 -16.389 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1035 HT HOH 172 -17.903 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1036 OT HOH 173 -17.146 1.42160 -10.110 1.00 0.00 WATR
+ATOM 1037 HT HOH 173 -16.389 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1038 HT HOH 173 -17.903 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1039 OT HOH 174 -19.609 3.88480 -10.110 1.00 0.00 WATR
+ATOM 1040 HT HOH 174 -18.852 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1041 HT HOH 174 -20.366 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1042 OT HOH 175 -19.609 1.42160 -7.6470 1.00 0.00 WATR
+ATOM 1043 HT HOH 175 -18.852 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 1044 HT HOH 175 -20.366 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 1045 OT HOH 176 -17.146 3.88480 -7.6470 1.00 0.00 WATR
+ATOM 1046 HT HOH 176 -16.389 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 1047 HT HOH 176 -17.903 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 1048 OT HOH 177 -17.146 1.42160 -5.1838 1.00 0.00 WATR
+ATOM 1049 HT HOH 177 -16.389 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 1050 HT HOH 177 -17.903 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 1051 OT HOH 178 -19.609 3.88480 -5.1838 1.00 0.00 WATR
+ATOM 1052 HT HOH 178 -18.852 4.47069 -5.1838 1.00 0.00 WATR
+ATOM 1053 HT HOH 178 -20.366 4.47069 -5.1838 1.00 0.00 WATR
+ATOM 1054 OT HOH 179 -19.609 1.42160 -2.7206 1.00 0.00 WATR
+ATOM 1055 HT HOH 179 -18.852 2.00748 -2.7206 1.00 0.00 WATR
+ATOM 1056 HT HOH 179 -20.366 2.00748 -2.7206 1.00 0.00 WATR
+ATOM 1057 OT HOH 180 -17.146 3.88480 -2.7206 1.00 0.00 WATR
+ATOM 1058 HT HOH 180 -16.389 4.47069 -2.7206 1.00 0.00 WATR
+ATOM 1059 HT HOH 180 -17.903 4.47069 -2.7206 1.00 0.00 WATR
+ATOM 1060 OT HOH 181 -19.609 3.88480 -0.2573 1.00 0.00 WATR
+ATOM 1061 HT HOH 181 -18.852 4.47069 -0.2573 1.00 0.00 WATR
+ATOM 1062 HT HOH 181 -20.366 4.47069 -0.2573 1.00 0.00 WATR
+ATOM 1063 OT HOH 182 -17.146 3.88480 2.20580 1.00 0.00 WATR
+ATOM 1064 HT HOH 182 -16.389 4.47069 2.20580 1.00 0.00 WATR
+ATOM 1065 HT HOH 182 -17.903 4.47069 2.20580 1.00 0.00 WATR
+ATOM 1066 OT HOH 183 -17.146 1.42160 4.66901 1.00 0.00 WATR
+ATOM 1067 HT HOH 183 -16.389 2.00748 4.66901 1.00 0.00 WATR
+ATOM 1068 HT HOH 183 -17.903 2.00748 4.66901 1.00 0.00 WATR
+ATOM 1069 OT HOH 184 -19.609 3.88480 4.66901 1.00 0.00 WATR
+ATOM 1070 HT HOH 184 -18.852 4.47069 4.66901 1.00 0.00 WATR
+ATOM 1071 HT HOH 184 -20.366 4.47069 4.66901 1.00 0.00 WATR
+ATOM 1072 OT HOH 185 -19.609 1.42160 7.13221 1.00 0.00 WATR
+ATOM 1073 HT HOH 185 -18.852 2.00748 7.13221 1.00 0.00 WATR
+ATOM 1074 HT HOH 185 -20.366 2.00748 7.13221 1.00 0.00 WATR
+ATOM 1075 OT HOH 186 -17.146 3.88480 7.13221 1.00 0.00 WATR
+ATOM 1076 HT HOH 186 -16.389 4.47069 7.13221 1.00 0.00 WATR
+ATOM 1077 HT HOH 186 -17.903 4.47069 7.13221 1.00 0.00 WATR
+ATOM 1078 OT HOH 187 -17.146 1.42160 9.59542 1.00 0.00 WATR
+ATOM 1079 HT HOH 187 -16.389 2.00748 9.59542 1.00 0.00 WATR
+ATOM 1080 HT HOH 187 -17.903 2.00748 9.59542 1.00 0.00 WATR
+ATOM 1081 OT HOH 188 -19.609 3.88480 9.59542 1.00 0.00 WATR
+ATOM 1082 HT HOH 188 -18.852 4.47069 9.59542 1.00 0.00 WATR
+ATOM 1083 HT HOH 188 -20.366 4.47069 9.59542 1.00 0.00 WATR
+ATOM 1084 OT HOH 189 -19.609 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1085 HT HOH 189 -18.852 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1086 HT HOH 189 -20.366 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1087 OT HOH 190 -17.146 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1088 HT HOH 190 -16.389 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1089 HT HOH 190 -17.903 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1090 OT HOH 191 -17.146 6.34801 -10.110 1.00 0.00 WATR
+ATOM 1091 HT HOH 191 -16.389 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1092 HT HOH 191 -17.903 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1093 OT HOH 192 -19.609 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1094 HT HOH 192 -18.852 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1095 HT HOH 192 -20.366 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1096 OT HOH 193 -19.609 6.34801 -7.6470 1.00 0.00 WATR
+ATOM 1097 HT HOH 193 -18.852 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 1098 HT HOH 193 -20.366 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 1099 OT HOH 194 -17.146 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 1100 HT HOH 194 -16.389 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1101 HT HOH 194 -17.903 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1102 OT HOH 195 -17.146 6.34801 -5.1838 1.00 0.00 WATR
+ATOM 1103 HT HOH 195 -16.389 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 1104 HT HOH 195 -17.903 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 1105 OT HOH 196 -19.609 8.81121 -5.1838 1.00 0.00 WATR
+ATOM 1106 HT HOH 196 -18.852 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 1107 HT HOH 196 -20.366 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 1108 OT HOH 197 -19.609 6.34801 -2.7206 1.00 0.00 WATR
+ATOM 1109 HT HOH 197 -18.852 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 1110 HT HOH 197 -20.366 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 1111 OT HOH 198 -19.609 8.81121 -0.2573 1.00 0.00 WATR
+ATOM 1112 HT HOH 198 -18.852 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 1113 HT HOH 198 -20.366 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 1114 OT HOH 199 -19.609 6.34801 2.20580 1.00 0.00 WATR
+ATOM 1115 HT HOH 199 -18.852 6.93389 2.20580 1.00 0.00 WATR
+ATOM 1116 HT HOH 199 -20.366 6.93389 2.20580 1.00 0.00 WATR
+ATOM 1117 OT HOH 200 -17.146 8.81121 2.20580 1.00 0.00 WATR
+ATOM 1118 HT HOH 200 -16.389 9.39710 2.20580 1.00 0.00 WATR
+ATOM 1119 HT HOH 200 -17.903 9.39710 2.20580 1.00 0.00 WATR
+ATOM 1120 OT HOH 201 -17.146 6.34801 4.66901 1.00 0.00 WATR
+ATOM 1121 HT HOH 201 -16.389 6.93389 4.66901 1.00 0.00 WATR
+ATOM 1122 HT HOH 201 -17.903 6.93389 4.66901 1.00 0.00 WATR
+ATOM 1123 OT HOH 202 -19.609 8.81121 4.66901 1.00 0.00 WATR
+ATOM 1124 HT HOH 202 -18.852 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1125 HT HOH 202 -20.366 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1126 OT HOH 203 -19.609 6.34801 7.13221 1.00 0.00 WATR
+ATOM 1127 HT HOH 203 -18.852 6.93389 7.13221 1.00 0.00 WATR
+ATOM 1128 HT HOH 203 -20.366 6.93389 7.13221 1.00 0.00 WATR
+ATOM 1129 OT HOH 204 -17.146 8.81121 7.13221 1.00 0.00 WATR
+ATOM 1130 HT HOH 204 -16.389 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1131 HT HOH 204 -17.903 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1132 OT HOH 205 -17.146 6.34801 9.59542 1.00 0.00 WATR
+ATOM 1133 HT HOH 205 -16.389 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1134 HT HOH 205 -17.903 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1135 OT HOH 206 -19.609 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1136 HT HOH 206 -18.852 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1137 HT HOH 206 -20.366 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1138 OT HOH 207 -19.609 11.2744 -12.573 1.00 0.00 WATR
+ATOM 1139 HT HOH 207 -18.852 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1140 HT HOH 207 -20.366 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1141 OT HOH 208 -17.146 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1142 HT HOH 208 -16.389 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1143 HT HOH 208 -17.903 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1144 OT HOH 209 -17.146 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1145 HT HOH 209 -16.389 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1146 HT HOH 209 -17.903 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1147 OT HOH 210 -19.609 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1148 HT HOH 210 -18.852 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1149 HT HOH 210 -20.366 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1150 OT HOH 211 -19.609 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 1151 HT HOH 211 -18.852 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1152 HT HOH 211 -20.366 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1153 OT HOH 212 -17.146 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 1154 HT HOH 212 -16.389 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1155 HT HOH 212 -17.903 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1156 OT HOH 213 -17.146 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 1157 HT HOH 213 -16.389 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1158 HT HOH 213 -17.903 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1159 OT HOH 214 -19.609 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 1160 HT HOH 214 -18.852 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1161 HT HOH 214 -20.366 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1162 OT HOH 215 -19.609 11.2744 -2.7206 1.00 0.00 WATR
+ATOM 1163 HT HOH 215 -18.852 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1164 HT HOH 215 -20.366 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1165 OT HOH 216 -17.146 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1166 HT HOH 216 -16.389 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1167 HT HOH 216 -17.903 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1168 OT HOH 217 -17.146 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 1169 HT HOH 217 -16.389 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1170 HT HOH 217 -17.903 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1171 OT HOH 218 -19.609 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 1172 HT HOH 218 -18.852 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1173 HT HOH 218 -20.366 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1174 OT HOH 219 -19.609 11.2744 2.20580 1.00 0.00 WATR
+ATOM 1175 HT HOH 219 -18.852 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1176 HT HOH 219 -20.366 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1177 OT HOH 220 -17.146 13.7376 2.20580 1.00 0.00 WATR
+ATOM 1178 HT HOH 220 -16.389 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1179 HT HOH 220 -17.903 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1180 OT HOH 221 -17.146 11.2744 4.66901 1.00 0.00 WATR
+ATOM 1181 HT HOH 221 -16.389 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1182 HT HOH 221 -17.903 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1183 OT HOH 222 -19.609 13.7376 4.66901 1.00 0.00 WATR
+ATOM 1184 HT HOH 222 -18.852 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1185 HT HOH 222 -20.366 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1186 OT HOH 223 -19.609 11.2744 7.13221 1.00 0.00 WATR
+ATOM 1187 HT HOH 223 -18.852 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1188 HT HOH 223 -20.366 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1189 OT HOH 224 -17.146 13.7376 7.13221 1.00 0.00 WATR
+ATOM 1190 HT HOH 224 -16.389 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1191 HT HOH 224 -17.903 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1192 OT HOH 225 -17.146 11.2744 9.59542 1.00 0.00 WATR
+ATOM 1193 HT HOH 225 -16.389 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1194 HT HOH 225 -17.903 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1195 OT HOH 226 -19.609 13.7376 9.59542 1.00 0.00 WATR
+ATOM 1196 HT HOH 226 -18.852 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1197 HT HOH 226 -20.366 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1198 OT HOH 227 -14.683 -13.357 -12.573 1.00 0.00 WATR
+ATOM 1199 HT HOH 227 -13.926 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1200 HT HOH 227 -15.440 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1201 OT HOH 228 -12.220 -10.894 -12.573 1.00 0.00 WATR
+ATOM 1202 HT HOH 228 -11.463 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1203 HT HOH 228 -12.977 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1204 OT HOH 229 -12.220 -13.357 -10.110 1.00 0.00 WATR
+ATOM 1205 HT HOH 229 -11.463 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1206 HT HOH 229 -12.977 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1207 OT HOH 230 -14.683 -10.894 -10.110 1.00 0.00 WATR
+ATOM 1208 HT HOH 230 -13.926 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1209 HT HOH 230 -15.440 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1210 OT HOH 231 -14.683 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 1211 HT HOH 231 -13.926 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1212 HT HOH 231 -15.440 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1213 OT HOH 232 -12.220 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 1214 HT HOH 232 -11.463 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1215 HT HOH 232 -12.977 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1216 OT HOH 233 -12.220 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 1217 HT HOH 233 -11.463 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1218 HT HOH 233 -12.977 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1219 OT HOH 234 -14.683 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 1220 HT HOH 234 -13.926 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1221 HT HOH 234 -15.440 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1222 OT HOH 235 -14.683 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 1223 HT HOH 235 -13.926 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1224 HT HOH 235 -15.440 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1225 OT HOH 236 -14.683 -10.894 -0.2573 1.00 0.00 WATR
+ATOM 1226 HT HOH 236 -13.926 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 1227 HT HOH 236 -15.440 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 1228 OT HOH 237 -14.683 -13.357 2.20580 1.00 0.00 WATR
+ATOM 1229 HT HOH 237 -13.926 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1230 HT HOH 237 -15.440 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1231 OT HOH 238 -12.220 -13.357 4.66901 1.00 0.00 WATR
+ATOM 1232 HT HOH 238 -11.463 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1233 HT HOH 238 -12.977 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1234 OT HOH 239 -14.683 -10.894 4.66901 1.00 0.00 WATR
+ATOM 1235 HT HOH 239 -13.926 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1236 HT HOH 239 -15.440 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1237 OT HOH 240 -14.683 -13.357 7.13221 1.00 0.00 WATR
+ATOM 1238 HT HOH 240 -13.926 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1239 HT HOH 240 -15.440 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1240 OT HOH 241 -12.220 -10.894 7.13221 1.00 0.00 WATR
+ATOM 1241 HT HOH 241 -11.463 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1242 HT HOH 241 -12.977 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1243 OT HOH 242 -12.220 -13.357 9.59542 1.00 0.00 WATR
+ATOM 1244 HT HOH 242 -11.463 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1245 HT HOH 242 -12.977 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1246 OT HOH 243 -14.683 -10.894 9.59542 1.00 0.00 WATR
+ATOM 1247 HT HOH 243 -13.926 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1248 HT HOH 243 -15.440 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1249 OT HOH 244 -14.683 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 1250 HT HOH 244 -13.926 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1251 HT HOH 244 -15.440 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1252 OT HOH 245 -12.220 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 1253 HT HOH 245 -11.463 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1254 HT HOH 245 -12.977 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1255 OT HOH 246 -12.220 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 1256 HT HOH 246 -11.463 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1257 HT HOH 246 -12.977 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1258 OT HOH 247 -14.683 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 1259 HT HOH 247 -13.926 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1260 HT HOH 247 -15.440 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1261 OT HOH 248 -14.683 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 1262 HT HOH 248 -13.926 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 1263 HT HOH 248 -15.440 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 1264 OT HOH 249 -14.683 -8.4312 -2.7206 1.00 0.00 WATR
+ATOM 1265 HT HOH 249 -13.926 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 1266 HT HOH 249 -15.440 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 1267 OT HOH 250 -14.683 -8.4312 7.13221 1.00 0.00 WATR
+ATOM 1268 HT HOH 250 -13.926 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 1269 HT HOH 250 -15.440 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 1270 OT HOH 251 -12.220 -5.9680 7.13221 1.00 0.00 WATR
+ATOM 1271 HT HOH 251 -11.463 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 1272 HT HOH 251 -12.977 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 1273 OT HOH 252 -12.220 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 1274 HT HOH 252 -11.463 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1275 HT HOH 252 -12.977 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1276 OT HOH 253 -14.683 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 1277 HT HOH 253 -13.926 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1278 HT HOH 253 -15.440 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1279 OT HOH 254 -14.683 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 1280 HT HOH 254 -13.926 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1281 HT HOH 254 -15.440 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1282 OT HOH 255 -12.220 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 1283 HT HOH 255 -11.463 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1284 HT HOH 255 -12.977 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1285 OT HOH 256 -12.220 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 1286 HT HOH 256 -11.463 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1287 HT HOH 256 -12.977 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1288 OT HOH 257 -14.683 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 1289 HT HOH 257 -13.926 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1290 HT HOH 257 -15.440 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1291 OT HOH 258 -14.683 -3.5048 -7.6470 1.00 0.00 WATR
+ATOM 1292 HT HOH 258 -13.926 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 1293 HT HOH 258 -15.440 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 1294 OT HOH 259 -12.220 -1.0416 -7.6470 1.00 0.00 WATR
+ATOM 1295 HT HOH 259 -11.463 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 1296 HT HOH 259 -12.977 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 1297 OT HOH 260 -14.683 -1.0416 -5.1838 1.00 0.00 WATR
+ATOM 1298 HT HOH 260 -13.926 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 1299 HT HOH 260 -15.440 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 1300 OT HOH 261 -14.683 -3.5048 -2.7206 1.00 0.00 WATR
+ATOM 1301 HT HOH 261 -13.926 -2.9189 -2.7206 1.00 0.00 WATR
+ATOM 1302 HT HOH 261 -15.440 -2.9189 -2.7206 1.00 0.00 WATR
+ATOM 1303 OT HOH 262 -14.683 -3.5048 7.13221 1.00 0.00 WATR
+ATOM 1304 HT HOH 262 -13.926 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 1305 HT HOH 262 -15.440 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 1306 OT HOH 263 -12.220 -3.5048 9.59542 1.00 0.00 WATR
+ATOM 1307 HT HOH 263 -11.463 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 1308 HT HOH 263 -12.977 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 1309 OT HOH 264 -14.683 -1.0416 9.59542 1.00 0.00 WATR
+ATOM 1310 HT HOH 264 -13.926 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1311 HT HOH 264 -15.440 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1312 OT HOH 265 -14.683 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1313 HT HOH 265 -13.926 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1314 HT HOH 265 -15.440 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1315 OT HOH 266 -12.220 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1316 HT HOH 266 -11.463 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1317 HT HOH 266 -12.977 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1318 OT HOH 267 -12.220 1.42160 -10.110 1.00 0.00 WATR
+ATOM 1319 HT HOH 267 -11.463 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1320 HT HOH 267 -12.977 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1321 OT HOH 268 -14.683 3.88480 -10.110 1.00 0.00 WATR
+ATOM 1322 HT HOH 268 -13.926 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1323 HT HOH 268 -15.440 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1324 OT HOH 269 -14.683 1.42160 -7.6470 1.00 0.00 WATR
+ATOM 1325 HT HOH 269 -13.926 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 1326 HT HOH 269 -15.440 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 1327 OT HOH 270 -14.683 1.42160 7.13221 1.00 0.00 WATR
+ATOM 1328 HT HOH 270 -13.926 2.00748 7.13221 1.00 0.00 WATR
+ATOM 1329 HT HOH 270 -15.440 2.00748 7.13221 1.00 0.00 WATR
+ATOM 1330 OT HOH 271 -14.683 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1331 HT HOH 271 -13.926 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1332 HT HOH 271 -15.440 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1333 OT HOH 272 -12.220 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1334 HT HOH 272 -11.463 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1335 HT HOH 272 -12.977 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1336 OT HOH 273 -12.220 6.34801 -10.110 1.00 0.00 WATR
+ATOM 1337 HT HOH 273 -11.463 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1338 HT HOH 273 -12.977 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1339 OT HOH 274 -14.683 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1340 HT HOH 274 -13.926 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1341 HT HOH 274 -15.440 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1342 OT HOH 275 -14.683 6.34801 -7.6470 1.00 0.00 WATR
+ATOM 1343 HT HOH 275 -13.926 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 1344 HT HOH 275 -15.440 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 1345 OT HOH 276 -12.220 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 1346 HT HOH 276 -11.463 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1347 HT HOH 276 -12.977 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1348 OT HOH 277 -12.220 6.34801 4.66901 1.00 0.00 WATR
+ATOM 1349 HT HOH 277 -11.463 6.93389 4.66901 1.00 0.00 WATR
+ATOM 1350 HT HOH 277 -12.977 6.93389 4.66901 1.00 0.00 WATR
+ATOM 1351 OT HOH 278 -14.683 8.81121 4.66901 1.00 0.00 WATR
+ATOM 1352 HT HOH 278 -13.926 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1353 HT HOH 278 -15.440 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1354 OT HOH 279 -14.683 6.34801 7.13221 1.00 0.00 WATR
+ATOM 1355 HT HOH 279 -13.926 6.93389 7.13221 1.00 0.00 WATR
+ATOM 1356 HT HOH 279 -15.440 6.93389 7.13221 1.00 0.00 WATR
+ATOM 1357 OT HOH 280 -12.220 8.81121 7.13221 1.00 0.00 WATR
+ATOM 1358 HT HOH 280 -11.463 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1359 HT HOH 280 -12.977 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1360 OT HOH 281 -14.683 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1361 HT HOH 281 -13.926 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1362 HT HOH 281 -15.440 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1363 OT HOH 282 -14.683 11.2744 -12.573 1.00 0.00 WATR
+ATOM 1364 HT HOH 282 -13.926 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1365 HT HOH 282 -15.440 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1366 OT HOH 283 -12.220 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1367 HT HOH 283 -11.463 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1368 HT HOH 283 -12.977 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1369 OT HOH 284 -12.220 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1370 HT HOH 284 -11.463 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1371 HT HOH 284 -12.977 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1372 OT HOH 285 -14.683 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1373 HT HOH 285 -13.926 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1374 HT HOH 285 -15.440 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1375 OT HOH 286 -14.683 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 1376 HT HOH 286 -13.926 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1377 HT HOH 286 -15.440 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1378 OT HOH 287 -12.220 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 1379 HT HOH 287 -11.463 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1380 HT HOH 287 -12.977 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1381 OT HOH 288 -12.220 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 1382 HT HOH 288 -11.463 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1383 HT HOH 288 -12.977 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1384 OT HOH 289 -14.683 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 1385 HT HOH 289 -13.926 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1386 HT HOH 289 -15.440 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1387 OT HOH 290 -14.683 11.2744 -2.7206 1.00 0.00 WATR
+ATOM 1388 HT HOH 290 -13.926 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1389 HT HOH 290 -15.440 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1390 OT HOH 291 -12.220 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1391 HT HOH 291 -11.463 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1392 HT HOH 291 -12.977 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1393 OT HOH 292 -12.220 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 1394 HT HOH 292 -11.463 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1395 HT HOH 292 -12.977 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1396 OT HOH 293 -14.683 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 1397 HT HOH 293 -13.926 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1398 HT HOH 293 -15.440 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1399 OT HOH 294 -14.683 11.2744 2.20580 1.00 0.00 WATR
+ATOM 1400 HT HOH 294 -13.926 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1401 HT HOH 294 -15.440 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1402 OT HOH 295 -12.220 13.7376 2.20580 1.00 0.00 WATR
+ATOM 1403 HT HOH 295 -11.463 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1404 HT HOH 295 -12.977 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1405 OT HOH 296 -12.220 11.2744 4.66901 1.00 0.00 WATR
+ATOM 1406 HT HOH 296 -11.463 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1407 HT HOH 296 -12.977 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1408 OT HOH 297 -14.683 13.7376 4.66901 1.00 0.00 WATR
+ATOM 1409 HT HOH 297 -13.926 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1410 HT HOH 297 -15.440 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1411 OT HOH 298 -14.683 11.2744 7.13221 1.00 0.00 WATR
+ATOM 1412 HT HOH 298 -13.926 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1413 HT HOH 298 -15.440 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1414 OT HOH 299 -12.220 13.7376 7.13221 1.00 0.00 WATR
+ATOM 1415 HT HOH 299 -11.463 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1416 HT HOH 299 -12.977 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1417 OT HOH 300 -12.220 11.2744 9.59542 1.00 0.00 WATR
+ATOM 1418 HT HOH 300 -11.463 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1419 HT HOH 300 -12.977 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1420 OT HOH 301 -14.683 13.7376 9.59542 1.00 0.00 WATR
+ATOM 1421 HT HOH 301 -13.926 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1422 HT HOH 301 -15.440 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1423 OT HOH 302 -9.7569 -13.357 -12.573 1.00 0.00 WATR
+ATOM 1424 HT HOH 302 -8.9999 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1425 HT HOH 302 -10.513 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1426 OT HOH 303 -7.2937 -10.894 -12.573 1.00 0.00 WATR
+ATOM 1427 HT HOH 303 -6.5367 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1428 HT HOH 303 -8.0506 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1429 OT HOH 304 -7.2937 -13.357 -10.110 1.00 0.00 WATR
+ATOM 1430 HT HOH 304 -6.5367 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1431 HT HOH 304 -8.0506 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1432 OT HOH 305 -9.7569 -10.894 -10.110 1.00 0.00 WATR
+ATOM 1433 HT HOH 305 -8.9999 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1434 HT HOH 305 -10.513 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1435 OT HOH 306 -9.7569 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 1436 HT HOH 306 -8.9999 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1437 HT HOH 306 -10.513 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1438 OT HOH 307 -7.2937 -13.357 4.66901 1.00 0.00 WATR
+ATOM 1439 HT HOH 307 -6.5367 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1440 HT HOH 307 -8.0506 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1441 OT HOH 308 -9.7569 -10.894 4.66901 1.00 0.00 WATR
+ATOM 1442 HT HOH 308 -8.9999 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1443 HT HOH 308 -10.513 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1444 OT HOH 309 -9.7569 -13.357 7.13221 1.00 0.00 WATR
+ATOM 1445 HT HOH 309 -8.9999 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1446 HT HOH 309 -10.513 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1447 OT HOH 310 -7.2937 -10.894 7.13221 1.00 0.00 WATR
+ATOM 1448 HT HOH 310 -6.5367 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1449 HT HOH 310 -8.0506 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1450 OT HOH 311 -7.2937 -13.357 9.59542 1.00 0.00 WATR
+ATOM 1451 HT HOH 311 -6.5367 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1452 HT HOH 311 -8.0506 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1453 OT HOH 312 -9.7569 -10.894 9.59542 1.00 0.00 WATR
+ATOM 1454 HT HOH 312 -8.9999 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1455 HT HOH 312 -10.513 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1456 OT HOH 313 -9.7569 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 1457 HT HOH 313 -8.9999 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1458 HT HOH 313 -10.513 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1459 OT HOH 314 -7.2937 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 1460 HT HOH 314 -6.5367 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1461 HT HOH 314 -8.0506 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1462 OT HOH 315 -7.2937 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 1463 HT HOH 315 -6.5367 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1464 HT HOH 315 -8.0506 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1465 OT HOH 316 -9.7569 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 1466 HT HOH 316 -8.9999 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1467 HT HOH 316 -10.513 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1468 OT HOH 317 -7.2937 -8.4312 4.66901 1.00 0.00 WATR
+ATOM 1469 HT HOH 317 -6.5367 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 1470 HT HOH 317 -8.0506 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 1471 OT HOH 318 -9.7569 -8.4312 7.13221 1.00 0.00 WATR
+ATOM 1472 HT HOH 318 -8.9999 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 1473 HT HOH 318 -10.513 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 1474 OT HOH 319 -7.2937 -5.9680 7.13221 1.00 0.00 WATR
+ATOM 1475 HT HOH 319 -6.5367 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 1476 HT HOH 319 -8.0506 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 1477 OT HOH 320 -7.2937 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 1478 HT HOH 320 -6.5367 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1479 HT HOH 320 -8.0506 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1480 OT HOH 321 -9.7569 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 1481 HT HOH 321 -8.9999 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1482 HT HOH 321 -10.513 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1483 OT HOH 322 -9.7569 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 1484 HT HOH 322 -8.9999 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1485 HT HOH 322 -10.513 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1486 OT HOH 323 -7.2937 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 1487 HT HOH 323 -6.5367 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1488 HT HOH 323 -8.0506 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1489 OT HOH 324 -7.2937 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 1490 HT HOH 324 -6.5367 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1491 HT HOH 324 -8.0506 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1492 OT HOH 325 -9.7569 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 1493 HT HOH 325 -8.9999 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1494 HT HOH 325 -10.513 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1495 OT HOH 326 -9.7569 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1496 HT HOH 326 -8.9999 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1497 HT HOH 326 -10.513 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1498 OT HOH 327 -7.2937 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1499 HT HOH 327 -6.5367 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1500 HT HOH 327 -8.0506 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1501 OT HOH 328 -7.2937 1.42160 -10.110 1.00 0.00 WATR
+ATOM 1502 HT HOH 328 -6.5367 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1503 HT HOH 328 -8.0506 2.00748 -10.110 1.00 0.00 WATR
+ATOM 1504 OT HOH 329 -9.7569 3.88480 -10.110 1.00 0.00 WATR
+ATOM 1505 HT HOH 329 -8.9999 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1506 HT HOH 329 -10.513 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1507 OT HOH 330 -9.7569 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1508 HT HOH 330 -8.9999 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1509 HT HOH 330 -10.513 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1510 OT HOH 331 -7.2937 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1511 HT HOH 331 -6.5367 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1512 HT HOH 331 -8.0506 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1513 OT HOH 332 -9.7569 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1514 HT HOH 332 -8.9999 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1515 HT HOH 332 -10.513 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1516 OT HOH 333 -9.7569 8.81121 4.66901 1.00 0.00 WATR
+ATOM 1517 HT HOH 333 -8.9999 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1518 HT HOH 333 -10.513 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1519 OT HOH 334 -7.2937 8.81121 7.13221 1.00 0.00 WATR
+ATOM 1520 HT HOH 334 -6.5367 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1521 HT HOH 334 -8.0506 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1522 OT HOH 335 -7.2937 6.34801 9.59542 1.00 0.00 WATR
+ATOM 1523 HT HOH 335 -6.5367 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1524 HT HOH 335 -8.0506 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1525 OT HOH 336 -9.7569 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1526 HT HOH 336 -8.9999 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1527 HT HOH 336 -10.513 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1528 SOD ION 337 -9.7569 11.2744 -12.573 1.00 0.00 SALT
+ATOM 1529 OT HOH 338 -7.2937 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1530 HT HOH 338 -6.5367 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1531 HT HOH 338 -8.0506 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1532 OT HOH 339 -7.2937 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1533 HT HOH 339 -6.5367 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1534 HT HOH 339 -8.0506 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1535 OT HOH 340 -9.7569 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1536 HT HOH 340 -8.9999 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1537 HT HOH 340 -10.513 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1538 OT HOH 341 -9.7569 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 1539 HT HOH 341 -8.9999 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1540 HT HOH 341 -10.513 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1541 OT HOH 342 -9.7569 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 1542 HT HOH 342 -8.9999 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1543 HT HOH 342 -10.513 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1544 OT HOH 343 -7.2937 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1545 HT HOH 343 -6.5367 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1546 HT HOH 343 -8.0506 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1547 OT HOH 344 -9.7569 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 1548 HT HOH 344 -8.9999 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1549 HT HOH 344 -10.513 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1550 OT HOH 345 -9.7569 11.2744 2.20580 1.00 0.00 WATR
+ATOM 1551 HT HOH 345 -8.9999 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1552 HT HOH 345 -10.513 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1553 OT HOH 346 -7.2937 13.7376 2.20580 1.00 0.00 WATR
+ATOM 1554 HT HOH 346 -6.5367 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1555 HT HOH 346 -8.0506 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1556 OT HOH 347 -7.2937 11.2744 4.66901 1.00 0.00 WATR
+ATOM 1557 HT HOH 347 -6.5367 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1558 HT HOH 347 -8.0506 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1559 OT HOH 348 -9.7569 13.7376 4.66901 1.00 0.00 WATR
+ATOM 1560 HT HOH 348 -8.9999 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1561 HT HOH 348 -10.513 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1562 OT HOH 349 -9.7569 11.2744 7.13221 1.00 0.00 WATR
+ATOM 1563 HT HOH 349 -8.9999 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1564 HT HOH 349 -10.513 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1565 OT HOH 350 -7.2937 13.7376 7.13221 1.00 0.00 WATR
+ATOM 1566 HT HOH 350 -6.5367 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1567 HT HOH 350 -8.0506 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1568 OT HOH 351 -7.2937 11.2744 9.59542 1.00 0.00 WATR
+ATOM 1569 HT HOH 351 -6.5367 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1570 HT HOH 351 -8.0506 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1571 OT HOH 352 -9.7569 13.7376 9.59542 1.00 0.00 WATR
+ATOM 1572 HT HOH 352 -8.9999 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1573 HT HOH 352 -10.513 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1574 OT HOH 353 -4.8305 -13.357 -12.573 1.00 0.00 WATR
+ATOM 1575 HT HOH 353 -4.0735 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1576 HT HOH 353 -5.5874 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1577 OT HOH 354 -2.3673 -10.894 -12.573 1.00 0.00 WATR
+ATOM 1578 HT HOH 354 -1.6103 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1579 HT HOH 354 -3.1242 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1580 OT HOH 355 -2.3673 -13.357 -10.110 1.00 0.00 WATR
+ATOM 1581 HT HOH 355 -1.6103 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1582 HT HOH 355 -3.1242 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1583 OT HOH 356 -4.8305 -10.894 -10.110 1.00 0.00 WATR
+ATOM 1584 HT HOH 356 -4.0735 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1585 HT HOH 356 -5.5874 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1586 OT HOH 357 -4.8305 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 1587 HT HOH 357 -4.0735 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1588 HT HOH 357 -5.5874 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1589 OT HOH 358 -2.3673 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 1590 HT HOH 358 -1.6103 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1591 HT HOH 358 -3.1242 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1592 OT HOH 359 -2.3673 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 1593 HT HOH 359 -1.6103 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1594 HT HOH 359 -3.1242 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1595 OT HOH 360 -2.3673 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 1596 HT HOH 360 -1.6103 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1597 HT HOH 360 -3.1242 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1598 OT HOH 361 -4.8305 -13.357 2.20580 1.00 0.00 WATR
+ATOM 1599 HT HOH 361 -4.0735 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1600 HT HOH 361 -5.5874 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1601 OT HOH 362 -2.3673 -13.357 4.66901 1.00 0.00 WATR
+ATOM 1602 HT HOH 362 -1.6103 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1603 HT HOH 362 -3.1242 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1604 OT HOH 363 -4.8305 -13.357 7.13221 1.00 0.00 WATR
+ATOM 1605 HT HOH 363 -4.0735 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1606 HT HOH 363 -5.5874 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1607 OT HOH 364 -2.3673 -10.894 7.13221 1.00 0.00 WATR
+ATOM 1608 HT HOH 364 -1.6103 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1609 HT HOH 364 -3.1242 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1610 OT HOH 365 -2.3673 -13.357 9.59542 1.00 0.00 WATR
+ATOM 1611 HT HOH 365 -1.6103 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1612 HT HOH 365 -3.1242 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1613 OT HOH 366 -4.8305 -10.894 9.59542 1.00 0.00 WATR
+ATOM 1614 HT HOH 366 -4.0735 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1615 HT HOH 366 -5.5874 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1616 OT HOH 367 -4.8305 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 1617 HT HOH 367 -4.0735 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1618 HT HOH 367 -5.5874 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1619 OT HOH 368 -2.3673 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 1620 HT HOH 368 -1.6103 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1621 HT HOH 368 -3.1242 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 1622 OT HOH 369 -2.3673 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 1623 HT HOH 369 -1.6103 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1624 HT HOH 369 -3.1242 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1625 OT HOH 370 -4.8305 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 1626 HT HOH 370 -4.0735 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1627 HT HOH 370 -5.5874 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1628 OT HOH 371 -4.8305 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 1629 HT HOH 371 -4.0735 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1630 HT HOH 371 -5.5874 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 1631 OT HOH 372 -4.8305 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 1632 HT HOH 372 -4.0735 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1633 HT HOH 372 -5.5874 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1634 OT HOH 373 -2.3673 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 1635 HT HOH 373 -1.6103 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1636 HT HOH 373 -3.1242 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1637 OT HOH 374 -2.3673 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 1638 HT HOH 374 -1.6103 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1639 HT HOH 374 -3.1242 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 1640 OT HOH 375 -4.8305 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 1641 HT HOH 375 -4.0735 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1642 HT HOH 375 -5.5874 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 1643 OT HOH 376 -4.8305 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1644 HT HOH 376 -4.0735 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1645 HT HOH 376 -5.5874 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1646 OT HOH 377 -2.3673 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1647 HT HOH 377 -1.6103 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1648 HT HOH 377 -3.1242 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1649 OT HOH 378 -4.8305 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1650 HT HOH 378 -4.0735 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1651 HT HOH 378 -5.5874 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1652 OT HOH 379 -2.3673 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1653 HT HOH 379 -1.6103 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1654 HT HOH 379 -3.1242 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1655 OT HOH 380 -2.3673 6.34801 -10.110 1.00 0.00 WATR
+ATOM 1656 HT HOH 380 -1.6103 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1657 HT HOH 380 -3.1242 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1658 OT HOH 381 -4.8305 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1659 HT HOH 381 -4.0735 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1660 HT HOH 381 -5.5874 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1661 OT HOH 382 -2.3673 8.81121 7.13221 1.00 0.00 WATR
+ATOM 1662 HT HOH 382 -1.6103 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1663 HT HOH 382 -3.1242 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1664 OT HOH 383 -2.3673 6.34801 9.59542 1.00 0.00 WATR
+ATOM 1665 HT HOH 383 -1.6103 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1666 HT HOH 383 -3.1242 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1667 OT HOH 384 -4.8305 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1668 HT HOH 384 -4.0735 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1669 HT HOH 384 -5.5874 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1670 OT HOH 385 -4.8305 11.2744 -12.573 1.00 0.00 WATR
+ATOM 1671 HT HOH 385 -4.0735 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1672 HT HOH 385 -5.5874 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1673 OT HOH 386 -2.3673 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1674 HT HOH 386 -1.6103 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1675 HT HOH 386 -3.1242 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1676 OT HOH 387 -2.3673 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1677 HT HOH 387 -1.6103 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1678 HT HOH 387 -3.1242 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1679 OT HOH 388 -4.8305 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1680 HT HOH 388 -4.0735 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1681 HT HOH 388 -5.5874 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1682 OT HOH 389 -2.3673 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 1683 HT HOH 389 -1.6103 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1684 HT HOH 389 -3.1242 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1685 OT HOH 390 -2.3673 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1686 HT HOH 390 -1.6103 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1687 HT HOH 390 -3.1242 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1688 OT HOH 391 -2.3673 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 1689 HT HOH 391 -1.6103 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1690 HT HOH 391 -3.1242 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 1691 OT HOH 392 -4.8305 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 1692 HT HOH 392 -4.0735 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1693 HT HOH 392 -5.5874 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 1694 OT HOH 393 -4.8305 11.2744 2.20580 1.00 0.00 WATR
+ATOM 1695 HT HOH 393 -4.0735 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1696 HT HOH 393 -5.5874 11.8603 2.20580 1.00 0.00 WATR
+ATOM 1697 OT HOH 394 -2.3673 13.7376 2.20580 1.00 0.00 WATR
+ATOM 1698 HT HOH 394 -1.6103 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1699 HT HOH 394 -3.1242 14.3235 2.20580 1.00 0.00 WATR
+ATOM 1700 OT HOH 395 -2.3673 11.2744 4.66901 1.00 0.00 WATR
+ATOM 1701 HT HOH 395 -1.6103 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1702 HT HOH 395 -3.1242 11.8603 4.66901 1.00 0.00 WATR
+ATOM 1703 OT HOH 396 -4.8305 13.7376 4.66901 1.00 0.00 WATR
+ATOM 1704 HT HOH 396 -4.0735 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1705 HT HOH 396 -5.5874 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1706 OT HOH 397 -4.8305 11.2744 7.13221 1.00 0.00 WATR
+ATOM 1707 HT HOH 397 -4.0735 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1708 HT HOH 397 -5.5874 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1709 OT HOH 398 -2.3673 13.7376 7.13221 1.00 0.00 WATR
+ATOM 1710 HT HOH 398 -1.6103 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1711 HT HOH 398 -3.1242 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1712 OT HOH 399 -2.3673 11.2744 9.59542 1.00 0.00 WATR
+ATOM 1713 HT HOH 399 -1.6103 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1714 HT HOH 399 -3.1242 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1715 OT HOH 400 -4.8305 13.7376 9.59542 1.00 0.00 WATR
+ATOM 1716 HT HOH 400 -4.0735 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1717 HT HOH 400 -5.5874 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1718 OT HOH 401 0.09589 -13.357 -12.573 1.00 0.00 WATR
+ATOM 1719 HT HOH 401 0.85284 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1720 HT HOH 401 -0.6610 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1721 OT HOH 402 2.55910 -10.894 -12.573 1.00 0.00 WATR
+ATOM 1722 HT HOH 402 3.31605 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1723 HT HOH 402 1.80215 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1724 OT HOH 403 2.55910 -13.357 -10.110 1.00 0.00 WATR
+ATOM 1725 HT HOH 403 3.31605 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1726 HT HOH 403 1.80215 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1727 OT HOH 404 0.09589 -10.894 -10.110 1.00 0.00 WATR
+ATOM 1728 HT HOH 404 0.85284 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1729 HT HOH 404 -0.6610 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1730 OT HOH 405 0.09589 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 1731 HT HOH 405 0.85284 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1732 HT HOH 405 -0.6610 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1733 OT HOH 406 2.55910 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 1734 HT HOH 406 3.31605 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1735 HT HOH 406 1.80215 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1736 OT HOH 407 2.55910 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 1737 HT HOH 407 3.31605 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1738 HT HOH 407 1.80215 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1739 OT HOH 408 0.09589 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 1740 HT HOH 408 0.85284 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1741 HT HOH 408 -0.6610 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1742 OT HOH 409 0.09589 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 1743 HT HOH 409 0.85284 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1744 HT HOH 409 -0.6610 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1745 OT HOH 410 2.55910 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 1746 HT HOH 410 3.31605 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 1747 HT HOH 410 1.80215 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 1748 OT HOH 411 2.55910 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 1749 HT HOH 411 3.31605 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1750 HT HOH 411 1.80215 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1751 OT HOH 412 0.09589 -13.357 2.20580 1.00 0.00 WATR
+ATOM 1752 HT HOH 412 0.85284 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1753 HT HOH 412 -0.6610 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1754 OT HOH 413 2.55910 -10.894 2.20580 1.00 0.00 WATR
+ATOM 1755 HT HOH 413 3.31605 -10.308 2.20580 1.00 0.00 WATR
+ATOM 1756 HT HOH 413 1.80215 -10.308 2.20580 1.00 0.00 WATR
+ATOM 1757 OT HOH 414 2.55910 -13.357 4.66901 1.00 0.00 WATR
+ATOM 1758 HT HOH 414 3.31605 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1759 HT HOH 414 1.80215 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1760 OT HOH 415 0.09589 -10.894 4.66901 1.00 0.00 WATR
+ATOM 1761 HT HOH 415 0.85284 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1762 HT HOH 415 -0.6610 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1763 OT HOH 416 0.09589 -13.357 7.13221 1.00 0.00 WATR
+ATOM 1764 HT HOH 416 0.85284 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1765 HT HOH 416 -0.6610 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1766 OT HOH 417 2.55910 -10.894 7.13221 1.00 0.00 WATR
+ATOM 1767 HT HOH 417 3.31605 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1768 HT HOH 417 1.80215 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1769 OT HOH 418 2.55910 -13.357 9.59542 1.00 0.00 WATR
+ATOM 1770 HT HOH 418 3.31605 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1771 HT HOH 418 1.80215 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1772 OT HOH 419 0.09589 -10.894 9.59542 1.00 0.00 WATR
+ATOM 1773 HT HOH 419 0.85284 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1774 HT HOH 419 -0.6610 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1775 OT HOH 420 0.09589 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 1776 HT HOH 420 0.85284 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1777 HT HOH 420 -0.6610 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1778 OT HOH 421 2.55910 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 1779 HT HOH 421 3.31605 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1780 HT HOH 421 1.80215 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1781 OT HOH 422 2.55910 -8.4312 -5.1838 1.00 0.00 WATR
+ATOM 1782 HT HOH 422 3.31605 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 1783 HT HOH 422 1.80215 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 1784 OT HOH 423 0.09589 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 1785 HT HOH 423 0.85284 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1786 HT HOH 423 -0.6610 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 1787 OT HOH 424 2.55910 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 1788 HT HOH 424 3.31605 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1789 HT HOH 424 1.80215 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 1790 OT HOH 425 0.09589 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1791 HT HOH 425 0.85284 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1792 HT HOH 425 -0.6610 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1793 OT HOH 426 2.55910 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1794 HT HOH 426 3.31605 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1795 HT HOH 426 1.80215 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1796 OT HOH 427 0.09589 3.88480 -10.110 1.00 0.00 WATR
+ATOM 1797 HT HOH 427 0.85284 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1798 HT HOH 427 -0.6610 4.47069 -10.110 1.00 0.00 WATR
+ATOM 1799 OT HOH 428 0.09589 3.88480 9.59542 1.00 0.00 WATR
+ATOM 1800 HT HOH 428 0.85284 4.47069 9.59542 1.00 0.00 WATR
+ATOM 1801 HT HOH 428 -0.6610 4.47069 9.59542 1.00 0.00 WATR
+ATOM 1802 OT HOH 429 0.09589 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1803 HT HOH 429 0.85284 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1804 HT HOH 429 -0.6610 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1805 OT HOH 430 2.55910 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1806 HT HOH 430 3.31605 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1807 HT HOH 430 1.80215 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1808 OT HOH 431 2.55910 6.34801 -10.110 1.00 0.00 WATR
+ATOM 1809 HT HOH 431 3.31605 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1810 HT HOH 431 1.80215 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1811 OT HOH 432 0.09589 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1812 HT HOH 432 0.85284 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1813 HT HOH 432 -0.6610 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1814 OT HOH 433 0.09589 8.81121 4.66901 1.00 0.00 WATR
+ATOM 1815 HT HOH 433 0.85284 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1816 HT HOH 433 -0.6610 9.39710 4.66901 1.00 0.00 WATR
+ATOM 1817 OT HOH 434 2.55910 8.81121 7.13221 1.00 0.00 WATR
+ATOM 1818 HT HOH 434 3.31605 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1819 HT HOH 434 1.80215 9.39710 7.13221 1.00 0.00 WATR
+ATOM 1820 OT HOH 435 0.09589 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1821 HT HOH 435 0.85284 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1822 HT HOH 435 -0.6610 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1823 OT HOH 436 0.09589 11.2744 -12.573 1.00 0.00 WATR
+ATOM 1824 HT HOH 436 0.85284 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1825 HT HOH 436 -0.6610 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1826 OT HOH 437 2.55910 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1827 HT HOH 437 3.31605 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1828 HT HOH 437 1.80215 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1829 OT HOH 438 2.55910 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1830 HT HOH 438 3.31605 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1831 HT HOH 438 1.80215 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1832 OT HOH 439 0.09589 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1833 HT HOH 439 0.85284 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1834 HT HOH 439 -0.6610 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1835 OT HOH 440 0.09589 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 1836 HT HOH 440 0.85284 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1837 HT HOH 440 -0.6610 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1838 OT HOH 441 2.55910 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 1839 HT HOH 441 3.31605 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1840 HT HOH 441 1.80215 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1841 OT HOH 442 2.55910 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 1842 HT HOH 442 3.31605 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1843 HT HOH 442 1.80215 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1844 OT HOH 443 0.09589 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 1845 HT HOH 443 0.85284 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1846 HT HOH 443 -0.6610 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1847 OT HOH 444 2.55910 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1848 HT HOH 444 3.31605 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1849 HT HOH 444 1.80215 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1850 OT HOH 445 0.09589 13.7376 4.66901 1.00 0.00 WATR
+ATOM 1851 HT HOH 445 0.85284 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1852 HT HOH 445 -0.6610 14.3235 4.66901 1.00 0.00 WATR
+ATOM 1853 OT HOH 446 0.09589 11.2744 7.13221 1.00 0.00 WATR
+ATOM 1854 HT HOH 446 0.85284 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1855 HT HOH 446 -0.6610 11.8603 7.13221 1.00 0.00 WATR
+ATOM 1856 OT HOH 447 2.55910 13.7376 7.13221 1.00 0.00 WATR
+ATOM 1857 HT HOH 447 3.31605 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1858 HT HOH 447 1.80215 14.3235 7.13221 1.00 0.00 WATR
+ATOM 1859 OT HOH 448 2.55910 11.2744 9.59542 1.00 0.00 WATR
+ATOM 1860 HT HOH 448 3.31605 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1861 HT HOH 448 1.80215 11.8603 9.59542 1.00 0.00 WATR
+ATOM 1862 OT HOH 449 0.09589 13.7376 9.59542 1.00 0.00 WATR
+ATOM 1863 HT HOH 449 0.85284 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1864 HT HOH 449 -0.6610 14.3235 9.59542 1.00 0.00 WATR
+ATOM 1865 OT HOH 450 5.02230 -13.357 -12.573 1.00 0.00 WATR
+ATOM 1866 HT HOH 450 5.77925 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1867 HT HOH 450 4.26535 -12.771 -12.573 1.00 0.00 WATR
+ATOM 1868 OT HOH 451 7.48551 -10.894 -12.573 1.00 0.00 WATR
+ATOM 1869 HT HOH 451 8.24246 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1870 HT HOH 451 6.72856 -10.308 -12.573 1.00 0.00 WATR
+ATOM 1871 OT HOH 452 7.48551 -13.357 -10.110 1.00 0.00 WATR
+ATOM 1872 HT HOH 452 8.24246 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1873 HT HOH 452 6.72856 -12.771 -10.110 1.00 0.00 WATR
+ATOM 1874 OT HOH 453 5.02230 -10.894 -10.110 1.00 0.00 WATR
+ATOM 1875 HT HOH 453 5.77925 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1876 HT HOH 453 4.26535 -10.308 -10.110 1.00 0.00 WATR
+ATOM 1877 OT HOH 454 5.02230 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 1878 HT HOH 454 5.77925 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1879 HT HOH 454 4.26535 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 1880 OT HOH 455 7.48551 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 1881 HT HOH 455 8.24246 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1882 HT HOH 455 6.72856 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 1883 OT HOH 456 7.48551 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 1884 HT HOH 456 8.24246 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1885 HT HOH 456 6.72856 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 1886 OT HOH 457 5.02230 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 1887 HT HOH 457 5.77925 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1888 HT HOH 457 4.26535 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 1889 OT HOH 458 5.02230 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 1890 HT HOH 458 5.77925 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1891 HT HOH 458 4.26535 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 1892 OT HOH 459 7.48551 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 1893 HT HOH 459 8.24246 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 1894 HT HOH 459 6.72856 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 1895 OT HOH 460 7.48551 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 1896 HT HOH 460 8.24246 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1897 HT HOH 460 6.72856 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 1898 OT HOH 461 5.02230 -13.357 2.20580 1.00 0.00 WATR
+ATOM 1899 HT HOH 461 5.77925 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1900 HT HOH 461 4.26535 -12.771 2.20580 1.00 0.00 WATR
+ATOM 1901 OT HOH 462 7.48551 -10.894 2.20580 1.00 0.00 WATR
+ATOM 1902 HT HOH 462 8.24246 -10.308 2.20580 1.00 0.00 WATR
+ATOM 1903 HT HOH 462 6.72856 -10.308 2.20580 1.00 0.00 WATR
+ATOM 1904 OT HOH 463 7.48551 -13.357 4.66901 1.00 0.00 WATR
+ATOM 1905 HT HOH 463 8.24246 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1906 HT HOH 463 6.72856 -12.771 4.66901 1.00 0.00 WATR
+ATOM 1907 OT HOH 464 5.02230 -10.894 4.66901 1.00 0.00 WATR
+ATOM 1908 HT HOH 464 5.77925 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1909 HT HOH 464 4.26535 -10.308 4.66901 1.00 0.00 WATR
+ATOM 1910 OT HOH 465 5.02230 -13.357 7.13221 1.00 0.00 WATR
+ATOM 1911 HT HOH 465 5.77925 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1912 HT HOH 465 4.26535 -12.771 7.13221 1.00 0.00 WATR
+ATOM 1913 OT HOH 466 7.48551 -10.894 7.13221 1.00 0.00 WATR
+ATOM 1914 HT HOH 466 8.24246 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1915 HT HOH 466 6.72856 -10.308 7.13221 1.00 0.00 WATR
+ATOM 1916 OT HOH 467 7.48551 -13.357 9.59542 1.00 0.00 WATR
+ATOM 1917 HT HOH 467 8.24246 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1918 HT HOH 467 6.72856 -12.771 9.59542 1.00 0.00 WATR
+ATOM 1919 OT HOH 468 5.02230 -10.894 9.59542 1.00 0.00 WATR
+ATOM 1920 HT HOH 468 5.77925 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1921 HT HOH 468 4.26535 -10.308 9.59542 1.00 0.00 WATR
+ATOM 1922 OT HOH 469 5.02230 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 1923 HT HOH 469 5.77925 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1924 HT HOH 469 4.26535 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 1925 OT HOH 470 7.48551 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 1926 HT HOH 470 8.24246 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1927 HT HOH 470 6.72856 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 1928 OT HOH 471 5.02230 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 1929 HT HOH 471 5.77925 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1930 HT HOH 471 4.26535 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 1931 OT HOH 472 5.02230 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 1932 HT HOH 472 5.77925 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 1933 HT HOH 472 4.26535 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 1934 OT HOH 473 7.48551 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 1935 HT HOH 473 8.24246 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1936 HT HOH 473 6.72856 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 1937 OT HOH 474 5.02230 -1.0416 9.59542 1.00 0.00 WATR
+ATOM 1938 HT HOH 474 5.77925 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1939 HT HOH 474 4.26535 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 1940 OT HOH 475 5.02230 1.42160 -12.573 1.00 0.00 WATR
+ATOM 1941 HT HOH 475 5.77925 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1942 HT HOH 475 4.26535 2.00748 -12.573 1.00 0.00 WATR
+ATOM 1943 OT HOH 476 7.48551 3.88480 -12.573 1.00 0.00 WATR
+ATOM 1944 HT HOH 476 8.24246 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1945 HT HOH 476 6.72856 4.47069 -12.573 1.00 0.00 WATR
+ATOM 1946 OT HOH 477 7.48551 1.42160 9.59542 1.00 0.00 WATR
+ATOM 1947 HT HOH 477 8.24246 2.00748 9.59542 1.00 0.00 WATR
+ATOM 1948 HT HOH 477 6.72856 2.00748 9.59542 1.00 0.00 WATR
+ATOM 1949 OT HOH 478 5.02230 6.34801 -12.573 1.00 0.00 WATR
+ATOM 1950 HT HOH 478 5.77925 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1951 HT HOH 478 4.26535 6.93389 -12.573 1.00 0.00 WATR
+ATOM 1952 OT HOH 479 7.48551 8.81121 -12.573 1.00 0.00 WATR
+ATOM 1953 HT HOH 479 8.24246 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1954 HT HOH 479 6.72856 9.39710 -12.573 1.00 0.00 WATR
+ATOM 1955 OT HOH 480 7.48551 6.34801 -10.110 1.00 0.00 WATR
+ATOM 1956 HT HOH 480 8.24246 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1957 HT HOH 480 6.72856 6.93389 -10.110 1.00 0.00 WATR
+ATOM 1958 OT HOH 481 5.02230 8.81121 -10.110 1.00 0.00 WATR
+ATOM 1959 HT HOH 481 5.77925 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1960 HT HOH 481 4.26535 9.39710 -10.110 1.00 0.00 WATR
+ATOM 1961 OT HOH 482 7.48551 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 1962 HT HOH 482 8.24246 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1963 HT HOH 482 6.72856 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 1964 OT HOH 483 7.48551 6.34801 9.59542 1.00 0.00 WATR
+ATOM 1965 HT HOH 483 8.24246 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1966 HT HOH 483 6.72856 6.93389 9.59542 1.00 0.00 WATR
+ATOM 1967 OT HOH 484 5.02230 8.81121 9.59542 1.00 0.00 WATR
+ATOM 1968 HT HOH 484 5.77925 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1969 HT HOH 484 4.26535 9.39710 9.59542 1.00 0.00 WATR
+ATOM 1970 OT HOH 485 5.02230 11.2744 -12.573 1.00 0.00 WATR
+ATOM 1971 HT HOH 485 5.77925 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1972 HT HOH 485 4.26535 11.8603 -12.573 1.00 0.00 WATR
+ATOM 1973 OT HOH 486 7.48551 13.7376 -12.573 1.00 0.00 WATR
+ATOM 1974 HT HOH 486 8.24246 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1975 HT HOH 486 6.72856 14.3235 -12.573 1.00 0.00 WATR
+ATOM 1976 OT HOH 487 7.48551 11.2744 -10.110 1.00 0.00 WATR
+ATOM 1977 HT HOH 487 8.24246 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1978 HT HOH 487 6.72856 11.8603 -10.110 1.00 0.00 WATR
+ATOM 1979 OT HOH 488 5.02230 13.7376 -10.110 1.00 0.00 WATR
+ATOM 1980 HT HOH 488 5.77925 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1981 HT HOH 488 4.26535 14.3235 -10.110 1.00 0.00 WATR
+ATOM 1982 OT HOH 489 5.02230 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 1983 HT HOH 489 5.77925 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1984 HT HOH 489 4.26535 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 1985 OT HOH 490 7.48551 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 1986 HT HOH 490 8.24246 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1987 HT HOH 490 6.72856 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 1988 OT HOH 491 7.48551 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 1989 HT HOH 491 8.24246 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1990 HT HOH 491 6.72856 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 1991 OT HOH 492 5.02230 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 1992 HT HOH 492 5.77925 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1993 HT HOH 492 4.26535 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 1994 OT HOH 493 5.02230 11.2744 -2.7206 1.00 0.00 WATR
+ATOM 1995 HT HOH 493 5.77925 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1996 HT HOH 493 4.26535 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 1997 OT HOH 494 7.48551 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 1998 HT HOH 494 8.24246 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 1999 HT HOH 494 6.72856 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2000 OT HOH 495 7.48551 13.7376 2.20580 1.00 0.00 WATR
+ATOM 2001 HT HOH 495 8.24246 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2002 HT HOH 495 6.72856 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2003 OT HOH 496 5.02230 13.7376 4.66901 1.00 0.00 WATR
+ATOM 2004 HT HOH 496 5.77925 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2005 HT HOH 496 4.26535 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2006 SOD ION 497 7.48551 13.7376 7.13221 1.00 0.00 SALT
+ATOM 2007 OT HOH 498 7.48551 11.2744 9.59542 1.00 0.00 WATR
+ATOM 2008 HT HOH 498 8.24246 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2009 HT HOH 498 6.72856 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2010 OT HOH 499 5.02230 13.7376 9.59542 1.00 0.00 WATR
+ATOM 2011 HT HOH 499 5.77925 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2012 HT HOH 499 4.26535 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2013 OT HOH 500 9.94871 -13.357 -12.573 1.00 0.00 WATR
+ATOM 2014 HT HOH 500 10.7056 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2015 HT HOH 500 9.19176 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2016 OT HOH 501 12.4119 -10.894 -12.573 1.00 0.00 WATR
+ATOM 2017 HT HOH 501 13.1688 -10.308 -12.573 1.00 0.00 WATR
+ATOM 2018 HT HOH 501 11.6549 -10.308 -12.573 1.00 0.00 WATR
+ATOM 2019 OT HOH 502 12.4119 -13.357 -10.110 1.00 0.00 WATR
+ATOM 2020 HT HOH 502 13.1688 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2021 HT HOH 502 11.6549 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2022 OT HOH 503 9.94871 -10.894 -10.110 1.00 0.00 WATR
+ATOM 2023 HT HOH 503 10.7056 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2024 HT HOH 503 9.19176 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2025 OT HOH 504 9.94871 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 2026 HT HOH 504 10.7056 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2027 HT HOH 504 9.19176 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2028 OT HOH 505 12.4119 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 2029 HT HOH 505 13.1688 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2030 HT HOH 505 11.6549 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2031 OT HOH 506 12.4119 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 2032 HT HOH 506 13.1688 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2033 HT HOH 506 11.6549 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2034 OT HOH 507 9.94871 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 2035 HT HOH 507 10.7056 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2036 HT HOH 507 9.19176 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2037 OT HOH 508 9.94871 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 2038 HT HOH 508 10.7056 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2039 HT HOH 508 9.19176 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2040 OT HOH 509 12.4119 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 2041 HT HOH 509 13.1688 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2042 HT HOH 509 11.6549 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2043 OT HOH 510 12.4119 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 2044 HT HOH 510 13.1688 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2045 HT HOH 510 11.6549 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2046 OT HOH 511 9.94871 -10.894 -0.2573 1.00 0.00 WATR
+ATOM 2047 HT HOH 511 10.7056 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2048 HT HOH 511 9.19176 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2049 OT HOH 512 9.94871 -13.357 2.20580 1.00 0.00 WATR
+ATOM 2050 HT HOH 512 10.7056 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2051 HT HOH 512 9.19176 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2052 OT HOH 513 12.4119 -10.894 2.20580 1.00 0.00 WATR
+ATOM 2053 HT HOH 513 13.1688 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2054 HT HOH 513 11.6549 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2055 OT HOH 514 12.4119 -13.357 4.66901 1.00 0.00 WATR
+ATOM 2056 HT HOH 514 13.1688 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2057 HT HOH 514 11.6549 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2058 OT HOH 515 9.94871 -10.894 4.66901 1.00 0.00 WATR
+ATOM 2059 HT HOH 515 10.7056 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2060 HT HOH 515 9.19176 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2061 OT HOH 516 9.94871 -13.357 7.13221 1.00 0.00 WATR
+ATOM 2062 HT HOH 516 10.7056 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2063 HT HOH 516 9.19176 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2064 OT HOH 517 12.4119 -10.894 7.13221 1.00 0.00 WATR
+ATOM 2065 HT HOH 517 13.1688 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2066 HT HOH 517 11.6549 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2067 OT HOH 518 12.4119 -13.357 9.59542 1.00 0.00 WATR
+ATOM 2068 HT HOH 518 13.1688 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2069 HT HOH 518 11.6549 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2070 OT HOH 519 9.94871 -10.894 9.59542 1.00 0.00 WATR
+ATOM 2071 HT HOH 519 10.7056 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2072 HT HOH 519 9.19176 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2073 OT HOH 520 9.94871 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 2074 HT HOH 520 10.7056 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2075 HT HOH 520 9.19176 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2076 OT HOH 521 12.4119 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 2077 HT HOH 521 13.1688 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2078 HT HOH 521 11.6549 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2079 OT HOH 522 12.4119 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 2080 HT HOH 522 13.1688 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2081 HT HOH 522 11.6549 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2082 OT HOH 523 9.94871 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 2083 HT HOH 523 10.7056 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2084 HT HOH 523 9.19176 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2085 OT HOH 524 9.94871 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 2086 HT HOH 524 10.7056 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2087 HT HOH 524 9.19176 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2088 OT HOH 525 12.4119 -5.9680 -7.6470 1.00 0.00 WATR
+ATOM 2089 HT HOH 525 13.1688 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2090 HT HOH 525 11.6549 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2091 OT HOH 526 12.4119 -8.4312 -5.1838 1.00 0.00 WATR
+ATOM 2092 HT HOH 526 13.1688 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2093 HT HOH 526 11.6549 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2094 OT HOH 527 12.4119 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 2095 HT HOH 527 13.1688 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2096 HT HOH 527 11.6549 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2097 OT HOH 528 9.94871 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 2098 HT HOH 528 10.7056 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2099 HT HOH 528 9.19176 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2100 OT HOH 529 9.94871 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 2101 HT HOH 529 10.7056 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2102 HT HOH 529 9.19176 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2103 OT HOH 530 12.4119 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 2104 HT HOH 530 13.1688 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2105 HT HOH 530 11.6549 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2106 OT HOH 531 12.4119 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 2107 HT HOH 531 13.1688 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2108 HT HOH 531 11.6549 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2109 OT HOH 532 9.94871 1.42160 -12.573 1.00 0.00 WATR
+ATOM 2110 HT HOH 532 10.7056 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2111 HT HOH 532 9.19176 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2112 OT HOH 533 12.4119 3.88480 -12.573 1.00 0.00 WATR
+ATOM 2113 HT HOH 533 13.1688 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2114 HT HOH 533 11.6549 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2115 OT HOH 534 12.4119 1.42160 -10.110 1.00 0.00 WATR
+ATOM 2116 HT HOH 534 13.1688 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2117 HT HOH 534 11.6549 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2118 OT HOH 535 9.94871 3.88480 -10.110 1.00 0.00 WATR
+ATOM 2119 HT HOH 535 10.7056 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2120 HT HOH 535 9.19176 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2121 OT HOH 536 12.4119 1.42160 9.59542 1.00 0.00 WATR
+ATOM 2122 HT HOH 536 13.1688 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2123 HT HOH 536 11.6549 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2124 OT HOH 537 9.94871 3.88480 9.59542 1.00 0.00 WATR
+ATOM 2125 HT HOH 537 10.7056 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2126 HT HOH 537 9.19176 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2127 OT HOH 538 9.94871 6.34801 -12.573 1.00 0.00 WATR
+ATOM 2128 HT HOH 538 10.7056 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2129 HT HOH 538 9.19176 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2130 OT HOH 539 12.4119 8.81121 -12.573 1.00 0.00 WATR
+ATOM 2131 HT HOH 539 13.1688 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2132 HT HOH 539 11.6549 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2133 OT HOH 540 12.4119 6.34801 -10.110 1.00 0.00 WATR
+ATOM 2134 HT HOH 540 13.1688 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2135 HT HOH 540 11.6549 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2136 OT HOH 541 9.94871 8.81121 -10.110 1.00 0.00 WATR
+ATOM 2137 HT HOH 541 10.7056 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2138 HT HOH 541 9.19176 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2139 OT HOH 542 12.4119 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 2140 HT HOH 542 13.1688 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2141 HT HOH 542 11.6549 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2142 OT HOH 543 12.4119 8.81121 -2.7206 1.00 0.00 WATR
+ATOM 2143 HT HOH 543 13.1688 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2144 HT HOH 543 11.6549 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2145 OT HOH 544 12.4119 8.81121 2.20580 1.00 0.00 WATR
+ATOM 2146 HT HOH 544 13.1688 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2147 HT HOH 544 11.6549 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2148 OT HOH 545 12.4119 8.81121 7.13221 1.00 0.00 WATR
+ATOM 2149 HT HOH 545 13.1688 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2150 HT HOH 545 11.6549 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2151 OT HOH 546 12.4119 6.34801 9.59542 1.00 0.00 WATR
+ATOM 2152 HT HOH 546 13.1688 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2153 HT HOH 546 11.6549 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2154 OT HOH 547 9.94871 8.81121 9.59542 1.00 0.00 WATR
+ATOM 2155 HT HOH 547 10.7056 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2156 HT HOH 547 9.19176 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2157 OT HOH 548 9.94871 11.2744 -12.573 1.00 0.00 WATR
+ATOM 2158 HT HOH 548 10.7056 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2159 HT HOH 548 9.19176 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2160 OT HOH 549 12.4119 13.7376 -12.573 1.00 0.00 WATR
+ATOM 2161 HT HOH 549 13.1688 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2162 HT HOH 549 11.6549 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2163 OT HOH 550 12.4119 11.2744 -10.110 1.00 0.00 WATR
+ATOM 2164 HT HOH 550 13.1688 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2165 HT HOH 550 11.6549 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2166 OT HOH 551 9.94871 13.7376 -10.110 1.00 0.00 WATR
+ATOM 2167 HT HOH 551 10.7056 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2168 HT HOH 551 9.19176 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2169 OT HOH 552 9.94871 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 2170 HT HOH 552 10.7056 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2171 HT HOH 552 9.19176 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2172 OT HOH 553 12.4119 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 2173 HT HOH 553 13.1688 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2174 HT HOH 553 11.6549 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2175 OT HOH 554 12.4119 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 2176 HT HOH 554 13.1688 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2177 HT HOH 554 11.6549 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2178 OT HOH 555 9.94871 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 2179 HT HOH 555 10.7056 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2180 HT HOH 555 9.19176 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2181 OT HOH 556 12.4119 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 2182 HT HOH 556 13.1688 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2183 HT HOH 556 11.6549 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2184 OT HOH 557 12.4119 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 2185 HT HOH 557 13.1688 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2186 HT HOH 557 11.6549 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2187 OT HOH 558 9.94871 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 2188 HT HOH 558 10.7056 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2189 HT HOH 558 9.19176 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2190 OT HOH 559 12.4119 13.7376 2.20580 1.00 0.00 WATR
+ATOM 2191 HT HOH 559 13.1688 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2192 HT HOH 559 11.6549 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2193 OT HOH 560 12.4119 11.2744 4.66901 1.00 0.00 WATR
+ATOM 2194 HT HOH 560 13.1688 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2195 HT HOH 560 11.6549 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2196 OT HOH 561 9.94871 13.7376 4.66901 1.00 0.00 WATR
+ATOM 2197 HT HOH 561 10.7056 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2198 HT HOH 561 9.19176 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2199 OT HOH 562 9.94871 11.2744 7.13221 1.00 0.00 WATR
+ATOM 2200 HT HOH 562 10.7056 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2201 HT HOH 562 9.19176 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2202 OT HOH 563 12.4119 13.7376 7.13221 1.00 0.00 WATR
+ATOM 2203 HT HOH 563 13.1688 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2204 HT HOH 563 11.6549 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2205 OT HOH 564 12.4119 11.2744 9.59542 1.00 0.00 WATR
+ATOM 2206 HT HOH 564 13.1688 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2207 HT HOH 564 11.6549 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2208 OT HOH 565 9.94871 13.7376 9.59542 1.00 0.00 WATR
+ATOM 2209 HT HOH 565 10.7056 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2210 HT HOH 565 9.19176 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2211 OT HOH 566 14.8751 -13.357 -12.573 1.00 0.00 WATR
+ATOM 2212 HT HOH 566 15.6320 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2213 HT HOH 566 14.1181 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2214 OT HOH 567 17.3383 -10.894 -12.573 1.00 0.00 WATR
+ATOM 2215 HT HOH 567 18.0952 -10.308 -12.573 1.00 0.00 WATR
+ATOM 2216 HT HOH 567 16.5813 -10.308 -12.573 1.00 0.00 WATR
+ATOM 2217 OT HOH 568 17.3383 -13.357 -10.110 1.00 0.00 WATR
+ATOM 2218 HT HOH 568 18.0952 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2219 HT HOH 568 16.5813 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2220 OT HOH 569 14.8751 -10.894 -10.110 1.00 0.00 WATR
+ATOM 2221 HT HOH 569 15.6320 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2222 HT HOH 569 14.1181 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2223 OT HOH 570 14.8751 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 2224 HT HOH 570 15.6320 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2225 HT HOH 570 14.1181 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2226 OT HOH 571 17.3383 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 2227 HT HOH 571 18.0952 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2228 HT HOH 571 16.5813 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2229 OT HOH 572 17.3383 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 2230 HT HOH 572 18.0952 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2231 HT HOH 572 16.5813 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2232 OT HOH 573 14.8751 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 2233 HT HOH 573 15.6320 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2234 HT HOH 573 14.1181 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2235 OT HOH 574 14.8751 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 2236 HT HOH 574 15.6320 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2237 HT HOH 574 14.1181 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2238 OT HOH 575 17.3383 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 2239 HT HOH 575 18.0952 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2240 HT HOH 575 16.5813 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2241 OT HOH 576 17.3383 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 2242 HT HOH 576 18.0952 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2243 HT HOH 576 16.5813 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2244 OT HOH 577 14.8751 -10.894 -0.2573 1.00 0.00 WATR
+ATOM 2245 HT HOH 577 15.6320 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2246 HT HOH 577 14.1181 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2247 OT HOH 578 14.8751 -13.357 2.20580 1.00 0.00 WATR
+ATOM 2248 HT HOH 578 15.6320 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2249 HT HOH 578 14.1181 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2250 OT HOH 579 17.3383 -10.894 2.20580 1.00 0.00 WATR
+ATOM 2251 HT HOH 579 18.0952 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2252 HT HOH 579 16.5813 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2253 OT HOH 580 17.3383 -13.357 4.66901 1.00 0.00 WATR
+ATOM 2254 HT HOH 580 18.0952 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2255 HT HOH 580 16.5813 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2256 OT HOH 581 14.8751 -10.894 4.66901 1.00 0.00 WATR
+ATOM 2257 HT HOH 581 15.6320 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2258 HT HOH 581 14.1181 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2259 OT HOH 582 14.8751 -13.357 7.13221 1.00 0.00 WATR
+ATOM 2260 HT HOH 582 15.6320 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2261 HT HOH 582 14.1181 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2262 OT HOH 583 17.3383 -10.894 7.13221 1.00 0.00 WATR
+ATOM 2263 HT HOH 583 18.0952 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2264 HT HOH 583 16.5813 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2265 OT HOH 584 17.3383 -13.357 9.59542 1.00 0.00 WATR
+ATOM 2266 HT HOH 584 18.0952 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2267 HT HOH 584 16.5813 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2268 OT HOH 585 14.8751 -10.894 9.59542 1.00 0.00 WATR
+ATOM 2269 HT HOH 585 15.6320 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2270 HT HOH 585 14.1181 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2271 OT HOH 586 14.8751 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 2272 HT HOH 586 15.6320 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2273 HT HOH 586 14.1181 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2274 OT HOH 587 17.3383 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 2275 HT HOH 587 18.0952 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2276 HT HOH 587 16.5813 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2277 OT HOH 588 17.3383 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 2278 HT HOH 588 18.0952 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2279 HT HOH 588 16.5813 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2280 OT HOH 589 14.8751 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 2281 HT HOH 589 15.6320 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2282 HT HOH 589 14.1181 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2283 OT HOH 590 14.8751 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 2284 HT HOH 590 15.6320 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2285 HT HOH 590 14.1181 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2286 OT HOH 591 17.3383 -5.9680 -7.6470 1.00 0.00 WATR
+ATOM 2287 HT HOH 591 18.0952 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2288 HT HOH 591 16.5813 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2289 OT HOH 592 17.3383 -8.4312 -5.1838 1.00 0.00 WATR
+ATOM 2290 HT HOH 592 18.0952 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2291 HT HOH 592 16.5813 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2292 OT HOH 593 14.8751 -8.4312 -2.7206 1.00 0.00 WATR
+ATOM 2293 HT HOH 593 15.6320 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 2294 HT HOH 593 14.1181 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 2295 OT HOH 594 17.3383 -8.4312 -0.2573 1.00 0.00 WATR
+ATOM 2296 HT HOH 594 18.0952 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 2297 HT HOH 594 16.5813 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 2298 OT HOH 595 17.3383 -8.4312 4.66901 1.00 0.00 WATR
+ATOM 2299 HT HOH 595 18.0952 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 2300 HT HOH 595 16.5813 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 2301 OT HOH 596 14.8751 -8.4312 7.13221 1.00 0.00 WATR
+ATOM 2302 HT HOH 596 15.6320 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 2303 HT HOH 596 14.1181 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 2304 OT HOH 597 17.3383 -5.9680 7.13221 1.00 0.00 WATR
+ATOM 2305 HT HOH 597 18.0952 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 2306 HT HOH 597 16.5813 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 2307 OT HOH 598 17.3383 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 2308 HT HOH 598 18.0952 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2309 HT HOH 598 16.5813 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2310 OT HOH 599 14.8751 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 2311 HT HOH 599 15.6320 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2312 HT HOH 599 14.1181 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2313 OT HOH 600 14.8751 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 2314 HT HOH 600 15.6320 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2315 HT HOH 600 14.1181 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2316 OT HOH 601 17.3383 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 2317 HT HOH 601 18.0952 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2318 HT HOH 601 16.5813 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2319 OT HOH 602 17.3383 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 2320 HT HOH 602 18.0952 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2321 HT HOH 602 16.5813 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2322 OT HOH 603 14.8751 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 2323 HT HOH 603 15.6320 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 2324 HT HOH 603 14.1181 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 2325 OT HOH 604 14.8751 -3.5048 -7.6470 1.00 0.00 WATR
+ATOM 2326 HT HOH 604 15.6320 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 2327 HT HOH 604 14.1181 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 2328 OT HOH 605 17.3383 -1.0416 -7.6470 1.00 0.00 WATR
+ATOM 2329 HT HOH 605 18.0952 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 2330 HT HOH 605 16.5813 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 2331 OT HOH 606 14.8751 -1.0416 -5.1838 1.00 0.00 WATR
+ATOM 2332 HT HOH 606 15.6320 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 2333 HT HOH 606 14.1181 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 2334 OT HOH 607 17.3383 -1.0416 -2.7206 1.00 0.00 WATR
+ATOM 2335 HT HOH 607 18.0952 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 2336 HT HOH 607 16.5813 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 2337 OT HOH 608 17.3383 -1.0416 7.13221 1.00 0.00 WATR
+ATOM 2338 HT HOH 608 18.0952 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 2339 HT HOH 608 16.5813 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 2340 OT HOH 609 17.3383 -3.5048 9.59542 1.00 0.00 WATR
+ATOM 2341 HT HOH 609 18.0952 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 2342 HT HOH 609 16.5813 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 2343 OT HOH 610 14.8751 1.42160 -12.573 1.00 0.00 WATR
+ATOM 2344 HT HOH 610 15.6320 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2345 HT HOH 610 14.1181 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2346 OT HOH 611 17.3383 3.88480 -12.573 1.00 0.00 WATR
+ATOM 2347 HT HOH 611 18.0952 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2348 HT HOH 611 16.5813 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2349 OT HOH 612 17.3383 1.42160 -10.110 1.00 0.00 WATR
+ATOM 2350 HT HOH 612 18.0952 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2351 HT HOH 612 16.5813 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2352 OT HOH 613 14.8751 3.88480 -10.110 1.00 0.00 WATR
+ATOM 2353 HT HOH 613 15.6320 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2354 HT HOH 613 14.1181 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2355 OT HOH 614 14.8751 1.42160 -7.6470 1.00 0.00 WATR
+ATOM 2356 HT HOH 614 15.6320 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 2357 HT HOH 614 14.1181 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 2358 OT HOH 615 17.3383 3.88480 -7.6470 1.00 0.00 WATR
+ATOM 2359 HT HOH 615 18.0952 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 2360 HT HOH 615 16.5813 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 2361 OT HOH 616 17.3383 1.42160 -5.1838 1.00 0.00 WATR
+ATOM 2362 HT HOH 616 18.0952 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 2363 HT HOH 616 16.5813 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 2364 SOD ION 617 17.3383 3.88480 -2.7206 1.00 0.00 SALT
+ATOM 2365 OT HOH 618 17.3383 3.88480 2.20580 1.00 0.00 WATR
+ATOM 2366 HT HOH 618 18.0952 4.47069 2.20580 1.00 0.00 WATR
+ATOM 2367 HT HOH 618 16.5813 4.47069 2.20580 1.00 0.00 WATR
+ATOM 2368 OT HOH 619 17.3383 3.88480 7.13221 1.00 0.00 WATR
+ATOM 2369 HT HOH 619 18.0952 4.47069 7.13221 1.00 0.00 WATR
+ATOM 2370 HT HOH 619 16.5813 4.47069 7.13221 1.00 0.00 WATR
+ATOM 2371 OT HOH 620 17.3383 1.42160 9.59542 1.00 0.00 WATR
+ATOM 2372 HT HOH 620 18.0952 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2373 HT HOH 620 16.5813 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2374 OT HOH 621 14.8751 3.88480 9.59542 1.00 0.00 WATR
+ATOM 2375 HT HOH 621 15.6320 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2376 HT HOH 621 14.1181 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2377 OT HOH 622 14.8751 6.34801 -12.573 1.00 0.00 WATR
+ATOM 2378 HT HOH 622 15.6320 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2379 HT HOH 622 14.1181 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2380 OT HOH 623 17.3383 8.81121 -12.573 1.00 0.00 WATR
+ATOM 2381 HT HOH 623 18.0952 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2382 HT HOH 623 16.5813 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2383 OT HOH 624 17.3383 6.34801 -10.110 1.00 0.00 WATR
+ATOM 2384 HT HOH 624 18.0952 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2385 HT HOH 624 16.5813 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2386 OT HOH 625 14.8751 8.81121 -10.110 1.00 0.00 WATR
+ATOM 2387 HT HOH 625 15.6320 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2388 HT HOH 625 14.1181 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2389 OT HOH 626 14.8751 6.34801 -7.6470 1.00 0.00 WATR
+ATOM 2390 HT HOH 626 15.6320 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 2391 HT HOH 626 14.1181 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 2392 OT HOH 627 17.3383 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 2393 HT HOH 627 18.0952 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2394 HT HOH 627 16.5813 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2395 OT HOH 628 17.3383 6.34801 -5.1838 1.00 0.00 WATR
+ATOM 2396 HT HOH 628 18.0952 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 2397 HT HOH 628 16.5813 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 2398 OT HOH 629 14.8751 8.81121 -5.1838 1.00 0.00 WATR
+ATOM 2399 HT HOH 629 15.6320 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 2400 HT HOH 629 14.1181 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 2401 OT HOH 630 14.8751 6.34801 -2.7206 1.00 0.00 WATR
+ATOM 2402 HT HOH 630 15.6320 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 2403 HT HOH 630 14.1181 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 2404 OT HOH 631 17.3383 8.81121 -2.7206 1.00 0.00 WATR
+ATOM 2405 HT HOH 631 18.0952 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2406 HT HOH 631 16.5813 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2407 OT HOH 632 17.3383 6.34801 -0.2573 1.00 0.00 WATR
+ATOM 2408 HT HOH 632 18.0952 6.93389 -0.2573 1.00 0.00 WATR
+ATOM 2409 HT HOH 632 16.5813 6.93389 -0.2573 1.00 0.00 WATR
+ATOM 2410 OT HOH 633 14.8751 8.81121 -0.2573 1.00 0.00 WATR
+ATOM 2411 HT HOH 633 15.6320 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 2412 HT HOH 633 14.1181 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 2413 OT HOH 634 17.3383 8.81121 2.20580 1.00 0.00 WATR
+ATOM 2414 HT HOH 634 18.0952 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2415 HT HOH 634 16.5813 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2416 OT HOH 635 17.3383 6.34801 4.66901 1.00 0.00 WATR
+ATOM 2417 HT HOH 635 18.0952 6.93389 4.66901 1.00 0.00 WATR
+ATOM 2418 HT HOH 635 16.5813 6.93389 4.66901 1.00 0.00 WATR
+ATOM 2419 OT HOH 636 14.8751 8.81121 4.66901 1.00 0.00 WATR
+ATOM 2420 HT HOH 636 15.6320 9.39710 4.66901 1.00 0.00 WATR
+ATOM 2421 HT HOH 636 14.1181 9.39710 4.66901 1.00 0.00 WATR
+ATOM 2422 OT HOH 637 14.8751 6.34801 7.13221 1.00 0.00 WATR
+ATOM 2423 HT HOH 637 15.6320 6.93389 7.13221 1.00 0.00 WATR
+ATOM 2424 HT HOH 637 14.1181 6.93389 7.13221 1.00 0.00 WATR
+ATOM 2425 OT HOH 638 17.3383 8.81121 7.13221 1.00 0.00 WATR
+ATOM 2426 HT HOH 638 18.0952 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2427 HT HOH 638 16.5813 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2428 OT HOH 639 17.3383 6.34801 9.59542 1.00 0.00 WATR
+ATOM 2429 HT HOH 639 18.0952 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2430 HT HOH 639 16.5813 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2431 OT HOH 640 14.8751 8.81121 9.59542 1.00 0.00 WATR
+ATOM 2432 HT HOH 640 15.6320 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2433 HT HOH 640 14.1181 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2434 OT HOH 641 14.8751 11.2744 -12.573 1.00 0.00 WATR
+ATOM 2435 HT HOH 641 15.6320 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2436 HT HOH 641 14.1181 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2437 OT HOH 642 17.3383 13.7376 -12.573 1.00 0.00 WATR
+ATOM 2438 HT HOH 642 18.0952 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2439 HT HOH 642 16.5813 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2440 OT HOH 643 17.3383 11.2744 -10.110 1.00 0.00 WATR
+ATOM 2441 HT HOH 643 18.0952 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2442 HT HOH 643 16.5813 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2443 OT HOH 644 14.8751 13.7376 -10.110 1.00 0.00 WATR
+ATOM 2444 HT HOH 644 15.6320 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2445 HT HOH 644 14.1181 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2446 OT HOH 645 14.8751 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 2447 HT HOH 645 15.6320 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2448 HT HOH 645 14.1181 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2449 OT HOH 646 17.3383 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 2450 HT HOH 646 18.0952 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2451 HT HOH 646 16.5813 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2452 OT HOH 647 17.3383 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 2453 HT HOH 647 18.0952 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2454 HT HOH 647 16.5813 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2455 OT HOH 648 14.8751 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 2456 HT HOH 648 15.6320 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2457 HT HOH 648 14.1181 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2458 OT HOH 649 14.8751 11.2744 -2.7206 1.00 0.00 WATR
+ATOM 2459 HT HOH 649 15.6320 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 2460 HT HOH 649 14.1181 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 2461 OT HOH 650 17.3383 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 2462 HT HOH 650 18.0952 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2463 HT HOH 650 16.5813 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2464 OT HOH 651 17.3383 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 2465 HT HOH 651 18.0952 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2466 HT HOH 651 16.5813 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2467 OT HOH 652 14.8751 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 2468 HT HOH 652 15.6320 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2469 HT HOH 652 14.1181 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2470 OT HOH 653 14.8751 11.2744 2.20580 1.00 0.00 WATR
+ATOM 2471 HT HOH 653 15.6320 11.8603 2.20580 1.00 0.00 WATR
+ATOM 2472 HT HOH 653 14.1181 11.8603 2.20580 1.00 0.00 WATR
+ATOM 2473 OT HOH 654 17.3383 13.7376 2.20580 1.00 0.00 WATR
+ATOM 2474 HT HOH 654 18.0952 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2475 HT HOH 654 16.5813 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2476 OT HOH 655 17.3383 11.2744 4.66901 1.00 0.00 WATR
+ATOM 2477 HT HOH 655 18.0952 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2478 HT HOH 655 16.5813 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2479 OT HOH 656 14.8751 13.7376 4.66901 1.00 0.00 WATR
+ATOM 2480 HT HOH 656 15.6320 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2481 HT HOH 656 14.1181 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2482 OT HOH 657 14.8751 11.2744 7.13221 1.00 0.00 WATR
+ATOM 2483 HT HOH 657 15.6320 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2484 HT HOH 657 14.1181 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2485 OT HOH 658 17.3383 13.7376 7.13221 1.00 0.00 WATR
+ATOM 2486 HT HOH 658 18.0952 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2487 HT HOH 658 16.5813 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2488 OT HOH 659 17.3383 11.2744 9.59542 1.00 0.00 WATR
+ATOM 2489 HT HOH 659 18.0952 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2490 HT HOH 659 16.5813 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2491 OT HOH 660 14.8751 13.7376 9.59542 1.00 0.00 WATR
+ATOM 2492 HT HOH 660 15.6320 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2493 HT HOH 660 14.1181 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2494 OT HOH 661 19.8015 -13.357 -12.573 1.00 0.00 WATR
+ATOM 2495 HT HOH 661 20.5584 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2496 HT HOH 661 19.0445 -12.771 -12.573 1.00 0.00 WATR
+ATOM 2497 SOD ION 662 22.2647 -10.894 -12.573 1.00 0.00 SALT
+ATOM 2498 OT HOH 663 22.2647 -13.357 -10.110 1.00 0.00 WATR
+ATOM 2499 HT HOH 663 23.0216 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2500 HT HOH 663 21.5077 -12.771 -10.110 1.00 0.00 WATR
+ATOM 2501 OT HOH 664 19.8015 -10.894 -10.110 1.00 0.00 WATR
+ATOM 2502 HT HOH 664 20.5584 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2503 HT HOH 664 19.0445 -10.308 -10.110 1.00 0.00 WATR
+ATOM 2504 OT HOH 665 19.8015 -13.357 -7.6470 1.00 0.00 WATR
+ATOM 2505 HT HOH 665 20.5584 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2506 HT HOH 665 19.0445 -12.771 -7.6470 1.00 0.00 WATR
+ATOM 2507 OT HOH 666 22.2647 -10.894 -7.6470 1.00 0.00 WATR
+ATOM 2508 HT HOH 666 23.0216 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2509 HT HOH 666 21.5077 -10.308 -7.6470 1.00 0.00 WATR
+ATOM 2510 OT HOH 667 22.2647 -13.357 -5.1838 1.00 0.00 WATR
+ATOM 2511 HT HOH 667 23.0216 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2512 HT HOH 667 21.5077 -12.771 -5.1838 1.00 0.00 WATR
+ATOM 2513 OT HOH 668 19.8015 -10.894 -5.1838 1.00 0.00 WATR
+ATOM 2514 HT HOH 668 20.5584 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2515 HT HOH 668 19.0445 -10.308 -5.1838 1.00 0.00 WATR
+ATOM 2516 OT HOH 669 19.8015 -13.357 -2.7206 1.00 0.00 WATR
+ATOM 2517 HT HOH 669 20.5584 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2518 HT HOH 669 19.0445 -12.771 -2.7206 1.00 0.00 WATR
+ATOM 2519 OT HOH 670 22.2647 -10.894 -2.7206 1.00 0.00 WATR
+ATOM 2520 HT HOH 670 23.0216 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2521 HT HOH 670 21.5077 -10.308 -2.7206 1.00 0.00 WATR
+ATOM 2522 OT HOH 671 22.2647 -13.357 -0.2573 1.00 0.00 WATR
+ATOM 2523 HT HOH 671 23.0216 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2524 HT HOH 671 21.5077 -12.771 -0.2573 1.00 0.00 WATR
+ATOM 2525 OT HOH 672 19.8015 -10.894 -0.2573 1.00 0.00 WATR
+ATOM 2526 HT HOH 672 20.5584 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2527 HT HOH 672 19.0445 -10.308 -0.2573 1.00 0.00 WATR
+ATOM 2528 OT HOH 673 19.8015 -13.357 2.20580 1.00 0.00 WATR
+ATOM 2529 HT HOH 673 20.5584 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2530 HT HOH 673 19.0445 -12.771 2.20580 1.00 0.00 WATR
+ATOM 2531 OT HOH 674 22.2647 -10.894 2.20580 1.00 0.00 WATR
+ATOM 2532 HT HOH 674 23.0216 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2533 HT HOH 674 21.5077 -10.308 2.20580 1.00 0.00 WATR
+ATOM 2534 OT HOH 675 22.2647 -13.357 4.66901 1.00 0.00 WATR
+ATOM 2535 HT HOH 675 23.0216 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2536 HT HOH 675 21.5077 -12.771 4.66901 1.00 0.00 WATR
+ATOM 2537 OT HOH 676 19.8015 -10.894 4.66901 1.00 0.00 WATR
+ATOM 2538 HT HOH 676 20.5584 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2539 HT HOH 676 19.0445 -10.308 4.66901 1.00 0.00 WATR
+ATOM 2540 OT HOH 677 19.8015 -13.357 7.13221 1.00 0.00 WATR
+ATOM 2541 HT HOH 677 20.5584 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2542 HT HOH 677 19.0445 -12.771 7.13221 1.00 0.00 WATR
+ATOM 2543 OT HOH 678 22.2647 -10.894 7.13221 1.00 0.00 WATR
+ATOM 2544 HT HOH 678 23.0216 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2545 HT HOH 678 21.5077 -10.308 7.13221 1.00 0.00 WATR
+ATOM 2546 OT HOH 679 22.2647 -13.357 9.59542 1.00 0.00 WATR
+ATOM 2547 HT HOH 679 23.0216 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2548 HT HOH 679 21.5077 -12.771 9.59542 1.00 0.00 WATR
+ATOM 2549 OT HOH 680 19.8015 -10.894 9.59542 1.00 0.00 WATR
+ATOM 2550 HT HOH 680 20.5584 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2551 HT HOH 680 19.0445 -10.308 9.59542 1.00 0.00 WATR
+ATOM 2552 OT HOH 681 19.8015 -8.4312 -12.573 1.00 0.00 WATR
+ATOM 2553 HT HOH 681 20.5584 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2554 HT HOH 681 19.0445 -7.8453 -12.573 1.00 0.00 WATR
+ATOM 2555 OT HOH 682 22.2647 -5.9680 -12.573 1.00 0.00 WATR
+ATOM 2556 HT HOH 682 23.0216 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2557 HT HOH 682 21.5077 -5.3821 -12.573 1.00 0.00 WATR
+ATOM 2558 OT HOH 683 22.2647 -8.4312 -10.110 1.00 0.00 WATR
+ATOM 2559 HT HOH 683 23.0216 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2560 HT HOH 683 21.5077 -7.8453 -10.110 1.00 0.00 WATR
+ATOM 2561 OT HOH 684 19.8015 -5.9680 -10.110 1.00 0.00 WATR
+ATOM 2562 HT HOH 684 20.5584 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2563 HT HOH 684 19.0445 -5.3821 -10.110 1.00 0.00 WATR
+ATOM 2564 OT HOH 685 19.8015 -8.4312 -7.6470 1.00 0.00 WATR
+ATOM 2565 HT HOH 685 20.5584 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2566 HT HOH 685 19.0445 -7.8453 -7.6470 1.00 0.00 WATR
+ATOM 2567 OT HOH 686 22.2647 -5.9680 -7.6470 1.00 0.00 WATR
+ATOM 2568 HT HOH 686 23.0216 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2569 HT HOH 686 21.5077 -5.3821 -7.6470 1.00 0.00 WATR
+ATOM 2570 OT HOH 687 22.2647 -8.4312 -5.1838 1.00 0.00 WATR
+ATOM 2571 HT HOH 687 23.0216 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2572 HT HOH 687 21.5077 -7.8453 -5.1838 1.00 0.00 WATR
+ATOM 2573 OT HOH 688 19.8015 -8.4312 -2.7206 1.00 0.00 WATR
+ATOM 2574 HT HOH 688 20.5584 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 2575 HT HOH 688 19.0445 -7.8453 -2.7206 1.00 0.00 WATR
+ATOM 2576 OT HOH 689 22.2647 -5.9680 -2.7206 1.00 0.00 WATR
+ATOM 2577 HT HOH 689 23.0216 -5.3821 -2.7206 1.00 0.00 WATR
+ATOM 2578 HT HOH 689 21.5077 -5.3821 -2.7206 1.00 0.00 WATR
+ATOM 2579 OT HOH 690 22.2647 -8.4312 -0.2573 1.00 0.00 WATR
+ATOM 2580 HT HOH 690 23.0216 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 2581 HT HOH 690 21.5077 -7.8453 -0.2573 1.00 0.00 WATR
+ATOM 2582 OT HOH 691 19.8015 -8.4312 2.20580 1.00 0.00 WATR
+ATOM 2583 HT HOH 691 20.5584 -7.8453 2.20580 1.00 0.00 WATR
+ATOM 2584 HT HOH 691 19.0445 -7.8453 2.20580 1.00 0.00 WATR
+ATOM 2585 OT HOH 692 22.2647 -5.9680 2.20580 1.00 0.00 WATR
+ATOM 2586 HT HOH 692 23.0216 -5.3821 2.20580 1.00 0.00 WATR
+ATOM 2587 HT HOH 692 21.5077 -5.3821 2.20580 1.00 0.00 WATR
+ATOM 2588 OT HOH 693 22.2647 -8.4312 4.66901 1.00 0.00 WATR
+ATOM 2589 HT HOH 693 23.0216 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 2590 HT HOH 693 21.5077 -7.8453 4.66901 1.00 0.00 WATR
+ATOM 2591 OT HOH 694 19.8015 -5.9680 4.66901 1.00 0.00 WATR
+ATOM 2592 HT HOH 694 20.5584 -5.3821 4.66901 1.00 0.00 WATR
+ATOM 2593 HT HOH 694 19.0445 -5.3821 4.66901 1.00 0.00 WATR
+ATOM 2594 OT HOH 695 19.8015 -8.4312 7.13221 1.00 0.00 WATR
+ATOM 2595 HT HOH 695 20.5584 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 2596 HT HOH 695 19.0445 -7.8453 7.13221 1.00 0.00 WATR
+ATOM 2597 OT HOH 696 22.2647 -5.9680 7.13221 1.00 0.00 WATR
+ATOM 2598 HT HOH 696 23.0216 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 2599 HT HOH 696 21.5077 -5.3821 7.13221 1.00 0.00 WATR
+ATOM 2600 OT HOH 697 22.2647 -8.4312 9.59542 1.00 0.00 WATR
+ATOM 2601 HT HOH 697 23.0216 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2602 HT HOH 697 21.5077 -7.8453 9.59542 1.00 0.00 WATR
+ATOM 2603 OT HOH 698 19.8015 -5.9680 9.59542 1.00 0.00 WATR
+ATOM 2604 HT HOH 698 20.5584 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2605 HT HOH 698 19.0445 -5.3821 9.59542 1.00 0.00 WATR
+ATOM 2606 OT HOH 699 19.8015 -3.5048 -12.573 1.00 0.00 WATR
+ATOM 2607 HT HOH 699 20.5584 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2608 HT HOH 699 19.0445 -2.9189 -12.573 1.00 0.00 WATR
+ATOM 2609 OT HOH 700 22.2647 -1.0416 -12.573 1.00 0.00 WATR
+ATOM 2610 HT HOH 700 23.0216 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2611 HT HOH 700 21.5077 -0.4557 -12.573 1.00 0.00 WATR
+ATOM 2612 OT HOH 701 22.2647 -3.5048 -10.110 1.00 0.00 WATR
+ATOM 2613 HT HOH 701 23.0216 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2614 HT HOH 701 21.5077 -2.9189 -10.110 1.00 0.00 WATR
+ATOM 2615 OT HOH 702 19.8015 -1.0416 -10.110 1.00 0.00 WATR
+ATOM 2616 HT HOH 702 20.5584 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 2617 HT HOH 702 19.0445 -0.4557 -10.110 1.00 0.00 WATR
+ATOM 2618 OT HOH 703 19.8015 -3.5048 -7.6470 1.00 0.00 WATR
+ATOM 2619 HT HOH 703 20.5584 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 2620 HT HOH 703 19.0445 -2.9189 -7.6470 1.00 0.00 WATR
+ATOM 2621 OT HOH 704 22.2647 -1.0416 -7.6470 1.00 0.00 WATR
+ATOM 2622 HT HOH 704 23.0216 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 2623 HT HOH 704 21.5077 -0.4557 -7.6470 1.00 0.00 WATR
+ATOM 2624 OT HOH 705 22.2647 -3.5048 -5.1838 1.00 0.00 WATR
+ATOM 2625 HT HOH 705 23.0216 -2.9189 -5.1838 1.00 0.00 WATR
+ATOM 2626 HT HOH 705 21.5077 -2.9189 -5.1838 1.00 0.00 WATR
+ATOM 2627 OT HOH 706 19.8015 -1.0416 -5.1838 1.00 0.00 WATR
+ATOM 2628 HT HOH 706 20.5584 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 2629 HT HOH 706 19.0445 -0.4557 -5.1838 1.00 0.00 WATR
+ATOM 2630 OT HOH 707 22.2647 -1.0416 -2.7206 1.00 0.00 WATR
+ATOM 2631 HT HOH 707 23.0216 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 2632 HT HOH 707 21.5077 -0.4557 -2.7206 1.00 0.00 WATR
+ATOM 2633 OT HOH 708 22.2647 -3.5048 -0.2573 1.00 0.00 WATR
+ATOM 2634 HT HOH 708 23.0216 -2.9189 -0.2573 1.00 0.00 WATR
+ATOM 2635 HT HOH 708 21.5077 -2.9189 -0.2573 1.00 0.00 WATR
+ATOM 2636 OT HOH 709 22.2647 -1.0416 2.20580 1.00 0.00 WATR
+ATOM 2637 HT HOH 709 23.0216 -0.4557 2.20580 1.00 0.00 WATR
+ATOM 2638 HT HOH 709 21.5077 -0.4557 2.20580 1.00 0.00 WATR
+ATOM 2639 OT HOH 710 22.2647 -3.5048 4.66901 1.00 0.00 WATR
+ATOM 2640 HT HOH 710 23.0216 -2.9189 4.66901 1.00 0.00 WATR
+ATOM 2641 HT HOH 710 21.5077 -2.9189 4.66901 1.00 0.00 WATR
+ATOM 2642 OT HOH 711 19.8015 -1.0416 4.66901 1.00 0.00 WATR
+ATOM 2643 HT HOH 711 20.5584 -0.4557 4.66901 1.00 0.00 WATR
+ATOM 2644 HT HOH 711 19.0445 -0.4557 4.66901 1.00 0.00 WATR
+ATOM 2645 OT HOH 712 19.8015 -3.5048 7.13221 1.00 0.00 WATR
+ATOM 2646 HT HOH 712 20.5584 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 2647 HT HOH 712 19.0445 -2.9189 7.13221 1.00 0.00 WATR
+ATOM 2648 OT HOH 713 22.2647 -1.0416 7.13221 1.00 0.00 WATR
+ATOM 2649 HT HOH 713 23.0216 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 2650 HT HOH 713 21.5077 -0.4557 7.13221 1.00 0.00 WATR
+ATOM 2651 OT HOH 714 22.2647 -3.5048 9.59542 1.00 0.00 WATR
+ATOM 2652 HT HOH 714 23.0216 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 2653 HT HOH 714 21.5077 -2.9189 9.59542 1.00 0.00 WATR
+ATOM 2654 OT HOH 715 19.8015 -1.0416 9.59542 1.00 0.00 WATR
+ATOM 2655 HT HOH 715 20.5584 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 2656 HT HOH 715 19.0445 -0.4557 9.59542 1.00 0.00 WATR
+ATOM 2657 OT HOH 716 19.8015 1.42160 -12.573 1.00 0.00 WATR
+ATOM 2658 HT HOH 716 20.5584 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2659 HT HOH 716 19.0445 2.00748 -12.573 1.00 0.00 WATR
+ATOM 2660 OT HOH 717 22.2647 3.88480 -12.573 1.00 0.00 WATR
+ATOM 2661 HT HOH 717 23.0216 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2662 HT HOH 717 21.5077 4.47069 -12.573 1.00 0.00 WATR
+ATOM 2663 OT HOH 718 22.2647 1.42160 -10.110 1.00 0.00 WATR
+ATOM 2664 HT HOH 718 23.0216 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2665 HT HOH 718 21.5077 2.00748 -10.110 1.00 0.00 WATR
+ATOM 2666 OT HOH 719 19.8015 3.88480 -10.110 1.00 0.00 WATR
+ATOM 2667 HT HOH 719 20.5584 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2668 HT HOH 719 19.0445 4.47069 -10.110 1.00 0.00 WATR
+ATOM 2669 OT HOH 720 19.8015 1.42160 -7.6470 1.00 0.00 WATR
+ATOM 2670 HT HOH 720 20.5584 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 2671 HT HOH 720 19.0445 2.00748 -7.6470 1.00 0.00 WATR
+ATOM 2672 OT HOH 721 22.2647 3.88480 -7.6470 1.00 0.00 WATR
+ATOM 2673 HT HOH 721 23.0216 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 2674 HT HOH 721 21.5077 4.47069 -7.6470 1.00 0.00 WATR
+ATOM 2675 OT HOH 722 22.2647 1.42160 -5.1838 1.00 0.00 WATR
+ATOM 2676 HT HOH 722 23.0216 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 2677 HT HOH 722 21.5077 2.00748 -5.1838 1.00 0.00 WATR
+ATOM 2678 OT HOH 723 19.8015 3.88480 -5.1838 1.00 0.00 WATR
+ATOM 2679 HT HOH 723 20.5584 4.47069 -5.1838 1.00 0.00 WATR
+ATOM 2680 HT HOH 723 19.0445 4.47069 -5.1838 1.00 0.00 WATR
+ATOM 2681 OT HOH 724 19.8015 1.42160 -2.7206 1.00 0.00 WATR
+ATOM 2682 HT HOH 724 20.5584 2.00748 -2.7206 1.00 0.00 WATR
+ATOM 2683 HT HOH 724 19.0445 2.00748 -2.7206 1.00 0.00 WATR
+ATOM 2684 OT HOH 725 22.2647 3.88480 -2.7206 1.00 0.00 WATR
+ATOM 2685 HT HOH 725 23.0216 4.47069 -2.7206 1.00 0.00 WATR
+ATOM 2686 HT HOH 725 21.5077 4.47069 -2.7206 1.00 0.00 WATR
+ATOM 2687 OT HOH 726 22.2647 1.42160 -0.2573 1.00 0.00 WATR
+ATOM 2688 HT HOH 726 23.0216 2.00748 -0.2573 1.00 0.00 WATR
+ATOM 2689 HT HOH 726 21.5077 2.00748 -0.2573 1.00 0.00 WATR
+ATOM 2690 OT HOH 727 19.8015 3.88480 -0.2573 1.00 0.00 WATR
+ATOM 2691 HT HOH 727 20.5584 4.47069 -0.2573 1.00 0.00 WATR
+ATOM 2692 HT HOH 727 19.0445 4.47069 -0.2573 1.00 0.00 WATR
+ATOM 2693 OT HOH 728 22.2647 3.88480 2.20580 1.00 0.00 WATR
+ATOM 2694 HT HOH 728 23.0216 4.47069 2.20580 1.00 0.00 WATR
+ATOM 2695 HT HOH 728 21.5077 4.47069 2.20580 1.00 0.00 WATR
+ATOM 2696 OT HOH 729 22.2647 1.42160 4.66901 1.00 0.00 WATR
+ATOM 2697 HT HOH 729 23.0216 2.00748 4.66901 1.00 0.00 WATR
+ATOM 2698 HT HOH 729 21.5077 2.00748 4.66901 1.00 0.00 WATR
+ATOM 2699 OT HOH 730 19.8015 3.88480 4.66901 1.00 0.00 WATR
+ATOM 2700 HT HOH 730 20.5584 4.47069 4.66901 1.00 0.00 WATR
+ATOM 2701 HT HOH 730 19.0445 4.47069 4.66901 1.00 0.00 WATR
+ATOM 2702 OT HOH 731 19.8015 1.42160 7.13221 1.00 0.00 WATR
+ATOM 2703 HT HOH 731 20.5584 2.00748 7.13221 1.00 0.00 WATR
+ATOM 2704 HT HOH 731 19.0445 2.00748 7.13221 1.00 0.00 WATR
+ATOM 2705 OT HOH 732 22.2647 3.88480 7.13221 1.00 0.00 WATR
+ATOM 2706 HT HOH 732 23.0216 4.47069 7.13221 1.00 0.00 WATR
+ATOM 2707 HT HOH 732 21.5077 4.47069 7.13221 1.00 0.00 WATR
+ATOM 2708 OT HOH 733 22.2647 1.42160 9.59542 1.00 0.00 WATR
+ATOM 2709 HT HOH 733 23.0216 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2710 HT HOH 733 21.5077 2.00748 9.59542 1.00 0.00 WATR
+ATOM 2711 OT HOH 734 19.8015 3.88480 9.59542 1.00 0.00 WATR
+ATOM 2712 HT HOH 734 20.5584 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2713 HT HOH 734 19.0445 4.47069 9.59542 1.00 0.00 WATR
+ATOM 2714 OT HOH 735 19.8015 6.34801 -12.573 1.00 0.00 WATR
+ATOM 2715 HT HOH 735 20.5584 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2716 HT HOH 735 19.0445 6.93389 -12.573 1.00 0.00 WATR
+ATOM 2717 OT HOH 736 22.2647 8.81121 -12.573 1.00 0.00 WATR
+ATOM 2718 HT HOH 736 23.0216 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2719 HT HOH 736 21.5077 9.39710 -12.573 1.00 0.00 WATR
+ATOM 2720 OT HOH 737 22.2647 6.34801 -10.110 1.00 0.00 WATR
+ATOM 2721 HT HOH 737 23.0216 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2722 HT HOH 737 21.5077 6.93389 -10.110 1.00 0.00 WATR
+ATOM 2723 OT HOH 738 19.8015 8.81121 -10.110 1.00 0.00 WATR
+ATOM 2724 HT HOH 738 20.5584 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2725 HT HOH 738 19.0445 9.39710 -10.110 1.00 0.00 WATR
+ATOM 2726 OT HOH 739 19.8015 6.34801 -7.6470 1.00 0.00 WATR
+ATOM 2727 HT HOH 739 20.5584 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 2728 HT HOH 739 19.0445 6.93389 -7.6470 1.00 0.00 WATR
+ATOM 2729 OT HOH 740 22.2647 8.81121 -7.6470 1.00 0.00 WATR
+ATOM 2730 HT HOH 740 23.0216 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2731 HT HOH 740 21.5077 9.39710 -7.6470 1.00 0.00 WATR
+ATOM 2732 OT HOH 741 22.2647 6.34801 -5.1838 1.00 0.00 WATR
+ATOM 2733 HT HOH 741 23.0216 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 2734 HT HOH 741 21.5077 6.93389 -5.1838 1.00 0.00 WATR
+ATOM 2735 OT HOH 742 19.8015 8.81121 -5.1838 1.00 0.00 WATR
+ATOM 2736 HT HOH 742 20.5584 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 2737 HT HOH 742 19.0445 9.39710 -5.1838 1.00 0.00 WATR
+ATOM 2738 OT HOH 743 19.8015 6.34801 -2.7206 1.00 0.00 WATR
+ATOM 2739 HT HOH 743 20.5584 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 2740 HT HOH 743 19.0445 6.93389 -2.7206 1.00 0.00 WATR
+ATOM 2741 OT HOH 744 22.2647 8.81121 -2.7206 1.00 0.00 WATR
+ATOM 2742 HT HOH 744 23.0216 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2743 HT HOH 744 21.5077 9.39710 -2.7206 1.00 0.00 WATR
+ATOM 2744 OT HOH 745 22.2647 6.34801 -0.2573 1.00 0.00 WATR
+ATOM 2745 HT HOH 745 23.0216 6.93389 -0.2573 1.00 0.00 WATR
+ATOM 2746 HT HOH 745 21.5077 6.93389 -0.2573 1.00 0.00 WATR
+ATOM 2747 OT HOH 746 19.8015 8.81121 -0.2573 1.00 0.00 WATR
+ATOM 2748 HT HOH 746 20.5584 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 2749 HT HOH 746 19.0445 9.39710 -0.2573 1.00 0.00 WATR
+ATOM 2750 OT HOH 747 19.8015 6.34801 2.20580 1.00 0.00 WATR
+ATOM 2751 HT HOH 747 20.5584 6.93389 2.20580 1.00 0.00 WATR
+ATOM 2752 HT HOH 747 19.0445 6.93389 2.20580 1.00 0.00 WATR
+ATOM 2753 OT HOH 748 22.2647 8.81121 2.20580 1.00 0.00 WATR
+ATOM 2754 HT HOH 748 23.0216 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2755 HT HOH 748 21.5077 9.39710 2.20580 1.00 0.00 WATR
+ATOM 2756 OT HOH 749 22.2647 6.34801 4.66901 1.00 0.00 WATR
+ATOM 2757 HT HOH 749 23.0216 6.93389 4.66901 1.00 0.00 WATR
+ATOM 2758 HT HOH 749 21.5077 6.93389 4.66901 1.00 0.00 WATR
+ATOM 2759 OT HOH 750 19.8015 8.81121 4.66901 1.00 0.00 WATR
+ATOM 2760 HT HOH 750 20.5584 9.39710 4.66901 1.00 0.00 WATR
+ATOM 2761 HT HOH 750 19.0445 9.39710 4.66901 1.00 0.00 WATR
+ATOM 2762 OT HOH 751 19.8015 6.34801 7.13221 1.00 0.00 WATR
+ATOM 2763 HT HOH 751 20.5584 6.93389 7.13221 1.00 0.00 WATR
+ATOM 2764 HT HOH 751 19.0445 6.93389 7.13221 1.00 0.00 WATR
+ATOM 2765 OT HOH 752 22.2647 8.81121 7.13221 1.00 0.00 WATR
+ATOM 2766 HT HOH 752 23.0216 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2767 HT HOH 752 21.5077 9.39710 7.13221 1.00 0.00 WATR
+ATOM 2768 OT HOH 753 22.2647 6.34801 9.59542 1.00 0.00 WATR
+ATOM 2769 HT HOH 753 23.0216 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2770 HT HOH 753 21.5077 6.93389 9.59542 1.00 0.00 WATR
+ATOM 2771 OT HOH 754 19.8015 8.81121 9.59542 1.00 0.00 WATR
+ATOM 2772 HT HOH 754 20.5584 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2773 HT HOH 754 19.0445 9.39710 9.59542 1.00 0.00 WATR
+ATOM 2774 OT HOH 755 19.8015 11.2744 -12.573 1.00 0.00 WATR
+ATOM 2775 HT HOH 755 20.5584 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2776 HT HOH 755 19.0445 11.8603 -12.573 1.00 0.00 WATR
+ATOM 2777 OT HOH 756 22.2647 13.7376 -12.573 1.00 0.00 WATR
+ATOM 2778 HT HOH 756 23.0216 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2779 HT HOH 756 21.5077 14.3235 -12.573 1.00 0.00 WATR
+ATOM 2780 OT HOH 757 22.2647 11.2744 -10.110 1.00 0.00 WATR
+ATOM 2781 HT HOH 757 23.0216 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2782 HT HOH 757 21.5077 11.8603 -10.110 1.00 0.00 WATR
+ATOM 2783 OT HOH 758 19.8015 13.7376 -10.110 1.00 0.00 WATR
+ATOM 2784 HT HOH 758 20.5584 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2785 HT HOH 758 19.0445 14.3235 -10.110 1.00 0.00 WATR
+ATOM 2786 OT HOH 759 19.8015 11.2744 -7.6470 1.00 0.00 WATR
+ATOM 2787 HT HOH 759 20.5584 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2788 HT HOH 759 19.0445 11.8603 -7.6470 1.00 0.00 WATR
+ATOM 2789 OT HOH 760 22.2647 13.7376 -7.6470 1.00 0.00 WATR
+ATOM 2790 HT HOH 760 23.0216 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2791 HT HOH 760 21.5077 14.3235 -7.6470 1.00 0.00 WATR
+ATOM 2792 OT HOH 761 22.2647 11.2744 -5.1838 1.00 0.00 WATR
+ATOM 2793 HT HOH 761 23.0216 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2794 HT HOH 761 21.5077 11.8603 -5.1838 1.00 0.00 WATR
+ATOM 2795 OT HOH 762 19.8015 13.7376 -5.1838 1.00 0.00 WATR
+ATOM 2796 HT HOH 762 20.5584 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2797 HT HOH 762 19.0445 14.3235 -5.1838 1.00 0.00 WATR
+ATOM 2798 OT HOH 763 19.8015 11.2744 -2.7206 1.00 0.00 WATR
+ATOM 2799 HT HOH 763 20.5584 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 2800 HT HOH 763 19.0445 11.8603 -2.7206 1.00 0.00 WATR
+ATOM 2801 OT HOH 764 22.2647 13.7376 -2.7206 1.00 0.00 WATR
+ATOM 2802 HT HOH 764 23.0216 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2803 HT HOH 764 21.5077 14.3235 -2.7206 1.00 0.00 WATR
+ATOM 2804 OT HOH 765 22.2647 11.2744 -0.2573 1.00 0.00 WATR
+ATOM 2805 HT HOH 765 23.0216 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2806 HT HOH 765 21.5077 11.8603 -0.2573 1.00 0.00 WATR
+ATOM 2807 OT HOH 766 19.8015 13.7376 -0.2573 1.00 0.00 WATR
+ATOM 2808 HT HOH 766 20.5584 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2809 HT HOH 766 19.0445 14.3235 -0.2573 1.00 0.00 WATR
+ATOM 2810 OT HOH 767 19.8015 11.2744 2.20580 1.00 0.00 WATR
+ATOM 2811 HT HOH 767 20.5584 11.8603 2.20580 1.00 0.00 WATR
+ATOM 2812 HT HOH 767 19.0445 11.8603 2.20580 1.00 0.00 WATR
+ATOM 2813 OT HOH 768 22.2647 13.7376 2.20580 1.00 0.00 WATR
+ATOM 2814 HT HOH 768 23.0216 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2815 HT HOH 768 21.5077 14.3235 2.20580 1.00 0.00 WATR
+ATOM 2816 OT HOH 769 22.2647 11.2744 4.66901 1.00 0.00 WATR
+ATOM 2817 HT HOH 769 23.0216 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2818 HT HOH 769 21.5077 11.8603 4.66901 1.00 0.00 WATR
+ATOM 2819 OT HOH 770 19.8015 13.7376 4.66901 1.00 0.00 WATR
+ATOM 2820 HT HOH 770 20.5584 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2821 HT HOH 770 19.0445 14.3235 4.66901 1.00 0.00 WATR
+ATOM 2822 OT HOH 771 19.8015 11.2744 7.13221 1.00 0.00 WATR
+ATOM 2823 HT HOH 771 20.5584 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2824 HT HOH 771 19.0445 11.8603 7.13221 1.00 0.00 WATR
+ATOM 2825 OT HOH 772 22.2647 13.7376 7.13221 1.00 0.00 WATR
+ATOM 2826 HT HOH 772 23.0216 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2827 HT HOH 772 21.5077 14.3235 7.13221 1.00 0.00 WATR
+ATOM 2828 OT HOH 773 22.2647 11.2744 9.59542 1.00 0.00 WATR
+ATOM 2829 HT HOH 773 23.0216 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2830 HT HOH 773 21.5077 11.8603 9.59542 1.00 0.00 WATR
+ATOM 2831 OT HOH 774 19.8015 13.7376 9.59542 1.00 0.00 WATR
+ATOM 2832 HT HOH 774 20.5584 14.3235 9.59542 1.00 0.00 WATR
+ATOM 2833 HT HOH 774 19.0445 14.3235 9.59542 1.00 0.00 WATR
+END
diff --git a/tools/ch2lmp/example-cmap/1gb1_ctrl.psf b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf
new file mode 100644
index 0000000000000000000000000000000000000000..2f37644bc81d4f2212e7df88c3dfe6c8dfed9aff
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/1gb1_ctrl.psf
@@ -0,0 +1,5330 @@
+PSF
+
+ 2 !NTITLE
+ REMARKS CONTROL PSF 1gb1_ctrl.psf
+ REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:08:54 EDT 2016
+
+ 2833 !NATOM
+ 1 PROA 1 MET N NH3 -3.00000000e-01 14.0070 0
+ 2 PROA 1 MET HT1 HC 3.30000000e-01 1.00800 0
+ 3 PROA 1 MET HT2 HC 3.30000000e-01 1.00800 0
+ 4 PROA 1 MET HT3 HC 3.30000000e-01 1.00800 0
+ 5 PROA 1 MET CA CT1 2.10000000e-01 12.0110 0
+ 6 PROA 1 MET HA HB1 1.00000000e-01 1.00800 0
+ 7 PROA 1 MET CB CT2 -1.80000000e-01 12.0110 0
+ 8 PROA 1 MET HB1 HA2 9.00000000e-02 1.00800 0
+ 9 PROA 1 MET HB2 HA2 9.00000000e-02 1.00800 0
+ 10 PROA 1 MET CG CT2 -1.40000000e-01 12.0110 0
+ 11 PROA 1 MET HG1 HA2 9.00000000e-02 1.00800 0
+ 12 PROA 1 MET HG2 HA2 9.00000000e-02 1.00800 0
+ 13 PROA 1 MET SD S -9.00000000e-02 32.0600 0
+ 14 PROA 1 MET CE CT3 -2.20000000e-01 12.0110 0
+ 15 PROA 1 MET HE1 HA3 9.00000000e-02 1.00800 0
+ 16 PROA 1 MET HE2 HA3 9.00000000e-02 1.00800 0
+ 17 PROA 1 MET HE3 HA3 9.00000000e-02 1.00800 0
+ 18 PROA 1 MET C C 5.10000000e-01 12.0110 0
+ 19 PROA 1 MET O O -5.10000000e-01 15.9990 0
+ 20 PROA 2 THR N NH1 -4.70000000e-01 14.0070 0
+ 21 PROA 2 THR HN H 3.10000000e-01 1.00800 0
+ 22 PROA 2 THR CA CT1 7.00000000e-02 12.0110 0
+ 23 PROA 2 THR HA HB1 9.00000000e-02 1.00800 0
+ 24 PROA 2 THR CB CT1 1.40000000e-01 12.0110 0
+ 25 PROA 2 THR HB HA1 9.00000000e-02 1.00800 0
+ 26 PROA 2 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 27 PROA 2 THR HG1 H 4.30000000e-01 1.00800 0
+ 28 PROA 2 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 29 PROA 2 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 30 PROA 2 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 31 PROA 2 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 32 PROA 2 THR C C 5.10000000e-01 12.0110 0
+ 33 PROA 2 THR O O -5.10000000e-01 15.9990 0
+ 34 PROA 3 TYR N NH1 -4.70000000e-01 14.0070 0
+ 35 PROA 3 TYR HN H 3.10000000e-01 1.00800 0
+ 36 PROA 3 TYR CA CT1 7.00000000e-02 12.0110 0
+ 37 PROA 3 TYR HA HB1 9.00000000e-02 1.00800 0
+ 38 PROA 3 TYR CB CT2 -1.80000000e-01 12.0110 0
+ 39 PROA 3 TYR HB1 HA2 9.00000000e-02 1.00800 0
+ 40 PROA 3 TYR HB2 HA2 9.00000000e-02 1.00800 0
+ 41 PROA 3 TYR CG CA 0.00000000e+00 12.0110 0
+ 42 PROA 3 TYR CD1 CA -1.15000000e-01 12.0110 0
+ 43 PROA 3 TYR HD1 HP 1.15000000e-01 1.00800 0
+ 44 PROA 3 TYR CE1 CA -1.15000000e-01 12.0110 0
+ 45 PROA 3 TYR HE1 HP 1.15000000e-01 1.00800 0
+ 46 PROA 3 TYR CZ CA 1.10000000e-01 12.0110 0
+ 47 PROA 3 TYR OH OH1 -5.40000000e-01 15.9990 0
+ 48 PROA 3 TYR HH H 4.30000000e-01 1.00800 0
+ 49 PROA 3 TYR CD2 CA -1.15000000e-01 12.0110 0
+ 50 PROA 3 TYR HD2 HP 1.15000000e-01 1.00800 0
+ 51 PROA 3 TYR CE2 CA -1.15000000e-01 12.0110 0
+ 52 PROA 3 TYR HE2 HP 1.15000000e-01 1.00800 0
+ 53 PROA 3 TYR C C 5.10000000e-01 12.0110 0
+ 54 PROA 3 TYR O O -5.10000000e-01 15.9990 0
+ 55 PROA 4 LYS N NH1 -4.70000000e-01 14.0070 0
+ 56 PROA 4 LYS HN H 3.10000000e-01 1.00800 0
+ 57 PROA 4 LYS CA CT1 7.00000000e-02 12.0110 0
+ 58 PROA 4 LYS HA HB1 9.00000000e-02 1.00800 0
+ 59 PROA 4 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 60 PROA 4 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 61 PROA 4 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 62 PROA 4 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 63 PROA 4 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 64 PROA 4 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 65 PROA 4 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 66 PROA 4 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 67 PROA 4 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 68 PROA 4 LYS CE CT2 2.10000000e-01 12.0110 0
+ 69 PROA 4 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 70 PROA 4 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 71 PROA 4 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 72 PROA 4 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 73 PROA 4 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 74 PROA 4 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 75 PROA 4 LYS C C 5.10000000e-01 12.0110 0
+ 76 PROA 4 LYS O O -5.10000000e-01 15.9990 0
+ 77 PROA 5 LEU N NH1 -4.70000000e-01 14.0070 0
+ 78 PROA 5 LEU HN H 3.10000000e-01 1.00800 0
+ 79 PROA 5 LEU CA CT1 7.00000000e-02 12.0110 0
+ 80 PROA 5 LEU HA HB1 9.00000000e-02 1.00800 0
+ 81 PROA 5 LEU CB CT2 -1.80000000e-01 12.0110 0
+ 82 PROA 5 LEU HB1 HA2 9.00000000e-02 1.00800 0
+ 83 PROA 5 LEU HB2 HA2 9.00000000e-02 1.00800 0
+ 84 PROA 5 LEU CG CT1 -9.00000000e-02 12.0110 0
+ 85 PROA 5 LEU HG HA1 9.00000000e-02 1.00800 0
+ 86 PROA 5 LEU CD1 CT3 -2.70000000e-01 12.0110 0
+ 87 PROA 5 LEU HD11 HA3 9.00000000e-02 1.00800 0
+ 88 PROA 5 LEU HD12 HA3 9.00000000e-02 1.00800 0
+ 89 PROA 5 LEU HD13 HA3 9.00000000e-02 1.00800 0
+ 90 PROA 5 LEU CD2 CT3 -2.70000000e-01 12.0110 0
+ 91 PROA 5 LEU HD21 HA3 9.00000000e-02 1.00800 0
+ 92 PROA 5 LEU HD22 HA3 9.00000000e-02 1.00800 0
+ 93 PROA 5 LEU HD23 HA3 9.00000000e-02 1.00800 0
+ 94 PROA 5 LEU C C 5.10000000e-01 12.0110 0
+ 95 PROA 5 LEU O O -5.10000000e-01 15.9990 0
+ 96 PROA 6 ILE N NH1 -4.70000000e-01 14.0070 0
+ 97 PROA 6 ILE HN H 3.10000000e-01 1.00800 0
+ 98 PROA 6 ILE CA CT1 7.00000000e-02 12.0110 0
+ 99 PROA 6 ILE HA HB1 9.00000000e-02 1.00800 0
+ 100 PROA 6 ILE CB CT1 -9.00000000e-02 12.0110 0
+ 101 PROA 6 ILE HB HA1 9.00000000e-02 1.00800 0
+ 102 PROA 6 ILE CG2 CT3 -2.70000000e-01 12.0110 0
+ 103 PROA 6 ILE HG21 HA3 9.00000000e-02 1.00800 0
+ 104 PROA 6 ILE HG22 HA3 9.00000000e-02 1.00800 0
+ 105 PROA 6 ILE HG23 HA3 9.00000000e-02 1.00800 0
+ 106 PROA 6 ILE CG1 CT2 -1.80000000e-01 12.0110 0
+ 107 PROA 6 ILE HG11 HA2 9.00000000e-02 1.00800 0
+ 108 PROA 6 ILE HG12 HA2 9.00000000e-02 1.00800 0
+ 109 PROA 6 ILE CD CT3 -2.70000000e-01 12.0110 0
+ 110 PROA 6 ILE HD1 HA3 9.00000000e-02 1.00800 0
+ 111 PROA 6 ILE HD2 HA3 9.00000000e-02 1.00800 0
+ 112 PROA 6 ILE HD3 HA3 9.00000000e-02 1.00800 0
+ 113 PROA 6 ILE C C 5.10000000e-01 12.0110 0
+ 114 PROA 6 ILE O O -5.10000000e-01 15.9990 0
+ 115 PROA 7 LEU N NH1 -4.70000000e-01 14.0070 0
+ 116 PROA 7 LEU HN H 3.10000000e-01 1.00800 0
+ 117 PROA 7 LEU CA CT1 7.00000000e-02 12.0110 0
+ 118 PROA 7 LEU HA HB1 9.00000000e-02 1.00800 0
+ 119 PROA 7 LEU CB CT2 -1.80000000e-01 12.0110 0
+ 120 PROA 7 LEU HB1 HA2 9.00000000e-02 1.00800 0
+ 121 PROA 7 LEU HB2 HA2 9.00000000e-02 1.00800 0
+ 122 PROA 7 LEU CG CT1 -9.00000000e-02 12.0110 0
+ 123 PROA 7 LEU HG HA1 9.00000000e-02 1.00800 0
+ 124 PROA 7 LEU CD1 CT3 -2.70000000e-01 12.0110 0
+ 125 PROA 7 LEU HD11 HA3 9.00000000e-02 1.00800 0
+ 126 PROA 7 LEU HD12 HA3 9.00000000e-02 1.00800 0
+ 127 PROA 7 LEU HD13 HA3 9.00000000e-02 1.00800 0
+ 128 PROA 7 LEU CD2 CT3 -2.70000000e-01 12.0110 0
+ 129 PROA 7 LEU HD21 HA3 9.00000000e-02 1.00800 0
+ 130 PROA 7 LEU HD22 HA3 9.00000000e-02 1.00800 0
+ 131 PROA 7 LEU HD23 HA3 9.00000000e-02 1.00800 0
+ 132 PROA 7 LEU C C 5.10000000e-01 12.0110 0
+ 133 PROA 7 LEU O O -5.10000000e-01 15.9990 0
+ 134 PROA 8 ASN N NH1 -4.70000000e-01 14.0070 0
+ 135 PROA 8 ASN HN H 3.10000000e-01 1.00800 0
+ 136 PROA 8 ASN CA CT1 7.00000000e-02 12.0110 0
+ 137 PROA 8 ASN HA HB1 9.00000000e-02 1.00800 0
+ 138 PROA 8 ASN CB CT2 -1.80000000e-01 12.0110 0
+ 139 PROA 8 ASN HB1 HA2 9.00000000e-02 1.00800 0
+ 140 PROA 8 ASN HB2 HA2 9.00000000e-02 1.00800 0
+ 141 PROA 8 ASN CG CC 5.50000000e-01 12.0110 0
+ 142 PROA 8 ASN OD1 O -5.50000000e-01 15.9990 0
+ 143 PROA 8 ASN ND2 NH2 -6.20000000e-01 14.0070 0
+ 144 PROA 8 ASN HD21 H 3.20000000e-01 1.00800 0
+ 145 PROA 8 ASN HD22 H 3.00000000e-01 1.00800 0
+ 146 PROA 8 ASN C C 5.10000000e-01 12.0110 0
+ 147 PROA 8 ASN O O -5.10000000e-01 15.9990 0
+ 148 PROA 9 GLY N NH1 -4.70000000e-01 14.0070 0
+ 149 PROA 9 GLY HN H 3.10000000e-01 1.00800 0
+ 150 PROA 9 GLY CA CT2 -2.00000000e-02 12.0110 0
+ 151 PROA 9 GLY HA1 HB2 9.00000000e-02 1.00800 0
+ 152 PROA 9 GLY HA2 HB2 9.00000000e-02 1.00800 0
+ 153 PROA 9 GLY C C 5.10000000e-01 12.0110 0
+ 154 PROA 9 GLY O O -5.10000000e-01 15.9990 0
+ 155 PROA 10 LYS N NH1 -4.70000000e-01 14.0070 0
+ 156 PROA 10 LYS HN H 3.10000000e-01 1.00800 0
+ 157 PROA 10 LYS CA CT1 7.00000000e-02 12.0110 0
+ 158 PROA 10 LYS HA HB1 9.00000000e-02 1.00800 0
+ 159 PROA 10 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 160 PROA 10 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 161 PROA 10 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 162 PROA 10 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 163 PROA 10 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 164 PROA 10 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 165 PROA 10 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 166 PROA 10 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 167 PROA 10 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 168 PROA 10 LYS CE CT2 2.10000000e-01 12.0110 0
+ 169 PROA 10 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 170 PROA 10 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 171 PROA 10 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 172 PROA 10 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 173 PROA 10 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 174 PROA 10 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 175 PROA 10 LYS C C 5.10000000e-01 12.0110 0
+ 176 PROA 10 LYS O O -5.10000000e-01 15.9990 0
+ 177 PROA 11 THR N NH1 -4.70000000e-01 14.0070 0
+ 178 PROA 11 THR HN H 3.10000000e-01 1.00800 0
+ 179 PROA 11 THR CA CT1 7.00000000e-02 12.0110 0
+ 180 PROA 11 THR HA HB1 9.00000000e-02 1.00800 0
+ 181 PROA 11 THR CB CT1 1.40000000e-01 12.0110 0
+ 182 PROA 11 THR HB HA1 9.00000000e-02 1.00800 0
+ 183 PROA 11 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 184 PROA 11 THR HG1 H 4.30000000e-01 1.00800 0
+ 185 PROA 11 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 186 PROA 11 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 187 PROA 11 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 188 PROA 11 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 189 PROA 11 THR C C 5.10000000e-01 12.0110 0
+ 190 PROA 11 THR O O -5.10000000e-01 15.9990 0
+ 191 PROA 12 LEU N NH1 -4.70000000e-01 14.0070 0
+ 192 PROA 12 LEU HN H 3.10000000e-01 1.00800 0
+ 193 PROA 12 LEU CA CT1 7.00000000e-02 12.0110 0
+ 194 PROA 12 LEU HA HB1 9.00000000e-02 1.00800 0
+ 195 PROA 12 LEU CB CT2 -1.80000000e-01 12.0110 0
+ 196 PROA 12 LEU HB1 HA2 9.00000000e-02 1.00800 0
+ 197 PROA 12 LEU HB2 HA2 9.00000000e-02 1.00800 0
+ 198 PROA 12 LEU CG CT1 -9.00000000e-02 12.0110 0
+ 199 PROA 12 LEU HG HA1 9.00000000e-02 1.00800 0
+ 200 PROA 12 LEU CD1 CT3 -2.70000000e-01 12.0110 0
+ 201 PROA 12 LEU HD11 HA3 9.00000000e-02 1.00800 0
+ 202 PROA 12 LEU HD12 HA3 9.00000000e-02 1.00800 0
+ 203 PROA 12 LEU HD13 HA3 9.00000000e-02 1.00800 0
+ 204 PROA 12 LEU CD2 CT3 -2.70000000e-01 12.0110 0
+ 205 PROA 12 LEU HD21 HA3 9.00000000e-02 1.00800 0
+ 206 PROA 12 LEU HD22 HA3 9.00000000e-02 1.00800 0
+ 207 PROA 12 LEU HD23 HA3 9.00000000e-02 1.00800 0
+ 208 PROA 12 LEU C C 5.10000000e-01 12.0110 0
+ 209 PROA 12 LEU O O -5.10000000e-01 15.9990 0
+ 210 PROA 13 LYS N NH1 -4.70000000e-01 14.0070 0
+ 211 PROA 13 LYS HN H 3.10000000e-01 1.00800 0
+ 212 PROA 13 LYS CA CT1 7.00000000e-02 12.0110 0
+ 213 PROA 13 LYS HA HB1 9.00000000e-02 1.00800 0
+ 214 PROA 13 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 215 PROA 13 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 216 PROA 13 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 217 PROA 13 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 218 PROA 13 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 219 PROA 13 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 220 PROA 13 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 221 PROA 13 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 222 PROA 13 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 223 PROA 13 LYS CE CT2 2.10000000e-01 12.0110 0
+ 224 PROA 13 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 225 PROA 13 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 226 PROA 13 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 227 PROA 13 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 228 PROA 13 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 229 PROA 13 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 230 PROA 13 LYS C C 5.10000000e-01 12.0110 0
+ 231 PROA 13 LYS O O -5.10000000e-01 15.9990 0
+ 232 PROA 14 GLY N NH1 -4.70000000e-01 14.0070 0
+ 233 PROA 14 GLY HN H 3.10000000e-01 1.00800 0
+ 234 PROA 14 GLY CA CT2 -2.00000000e-02 12.0110 0
+ 235 PROA 14 GLY HA1 HB2 9.00000000e-02 1.00800 0
+ 236 PROA 14 GLY HA2 HB2 9.00000000e-02 1.00800 0
+ 237 PROA 14 GLY C C 5.10000000e-01 12.0110 0
+ 238 PROA 14 GLY O O -5.10000000e-01 15.9990 0
+ 239 PROA 15 GLU N NH1 -4.70000000e-01 14.0070 0
+ 240 PROA 15 GLU HN H 3.10000000e-01 1.00800 0
+ 241 PROA 15 GLU CA CT1 7.00000000e-02 12.0110 0
+ 242 PROA 15 GLU HA HB1 9.00000000e-02 1.00800 0
+ 243 PROA 15 GLU CB CT2A -1.80000000e-01 12.0110 0
+ 244 PROA 15 GLU HB1 HA2 9.00000000e-02 1.00800 0
+ 245 PROA 15 GLU HB2 HA2 9.00000000e-02 1.00800 0
+ 246 PROA 15 GLU CG CT2 -2.80000000e-01 12.0110 0
+ 247 PROA 15 GLU HG1 HA2 9.00000000e-02 1.00800 0
+ 248 PROA 15 GLU HG2 HA2 9.00000000e-02 1.00800 0
+ 249 PROA 15 GLU CD CC 6.20000000e-01 12.0110 0
+ 250 PROA 15 GLU OE1 OC -7.60000000e-01 15.9990 0
+ 251 PROA 15 GLU OE2 OC -7.60000000e-01 15.9990 0
+ 252 PROA 15 GLU C C 5.10000000e-01 12.0110 0
+ 253 PROA 15 GLU O O -5.10000000e-01 15.9990 0
+ 254 PROA 16 THR N NH1 -4.70000000e-01 14.0070 0
+ 255 PROA 16 THR HN H 3.10000000e-01 1.00800 0
+ 256 PROA 16 THR CA CT1 7.00000000e-02 12.0110 0
+ 257 PROA 16 THR HA HB1 9.00000000e-02 1.00800 0
+ 258 PROA 16 THR CB CT1 1.40000000e-01 12.0110 0
+ 259 PROA 16 THR HB HA1 9.00000000e-02 1.00800 0
+ 260 PROA 16 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 261 PROA 16 THR HG1 H 4.30000000e-01 1.00800 0
+ 262 PROA 16 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 263 PROA 16 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 264 PROA 16 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 265 PROA 16 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 266 PROA 16 THR C C 5.10000000e-01 12.0110 0
+ 267 PROA 16 THR O O -5.10000000e-01 15.9990 0
+ 268 PROA 17 THR N NH1 -4.70000000e-01 14.0070 0
+ 269 PROA 17 THR HN H 3.10000000e-01 1.00800 0
+ 270 PROA 17 THR CA CT1 7.00000000e-02 12.0110 0
+ 271 PROA 17 THR HA HB1 9.00000000e-02 1.00800 0
+ 272 PROA 17 THR CB CT1 1.40000000e-01 12.0110 0
+ 273 PROA 17 THR HB HA1 9.00000000e-02 1.00800 0
+ 274 PROA 17 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 275 PROA 17 THR HG1 H 4.30000000e-01 1.00800 0
+ 276 PROA 17 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 277 PROA 17 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 278 PROA 17 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 279 PROA 17 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 280 PROA 17 THR C C 5.10000000e-01 12.0110 0
+ 281 PROA 17 THR O O -5.10000000e-01 15.9990 0
+ 282 PROA 18 THR N NH1 -4.70000000e-01 14.0070 0
+ 283 PROA 18 THR HN H 3.10000000e-01 1.00800 0
+ 284 PROA 18 THR CA CT1 7.00000000e-02 12.0110 0
+ 285 PROA 18 THR HA HB1 9.00000000e-02 1.00800 0
+ 286 PROA 18 THR CB CT1 1.40000000e-01 12.0110 0
+ 287 PROA 18 THR HB HA1 9.00000000e-02 1.00800 0
+ 288 PROA 18 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 289 PROA 18 THR HG1 H 4.30000000e-01 1.00800 0
+ 290 PROA 18 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 291 PROA 18 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 292 PROA 18 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 293 PROA 18 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 294 PROA 18 THR C C 5.10000000e-01 12.0110 0
+ 295 PROA 18 THR O O -5.10000000e-01 15.9990 0
+ 296 PROA 19 GLU N NH1 -4.70000000e-01 14.0070 0
+ 297 PROA 19 GLU HN H 3.10000000e-01 1.00800 0
+ 298 PROA 19 GLU CA CT1 7.00000000e-02 12.0110 0
+ 299 PROA 19 GLU HA HB1 9.00000000e-02 1.00800 0
+ 300 PROA 19 GLU CB CT2A -1.80000000e-01 12.0110 0
+ 301 PROA 19 GLU HB1 HA2 9.00000000e-02 1.00800 0
+ 302 PROA 19 GLU HB2 HA2 9.00000000e-02 1.00800 0
+ 303 PROA 19 GLU CG CT2 -2.80000000e-01 12.0110 0
+ 304 PROA 19 GLU HG1 HA2 9.00000000e-02 1.00800 0
+ 305 PROA 19 GLU HG2 HA2 9.00000000e-02 1.00800 0
+ 306 PROA 19 GLU CD CC 6.20000000e-01 12.0110 0
+ 307 PROA 19 GLU OE1 OC -7.60000000e-01 15.9990 0
+ 308 PROA 19 GLU OE2 OC -7.60000000e-01 15.9990 0
+ 309 PROA 19 GLU C C 5.10000000e-01 12.0110 0
+ 310 PROA 19 GLU O O -5.10000000e-01 15.9990 0
+ 311 PROA 20 ALA N NH1 -4.70000000e-01 14.0070 0
+ 312 PROA 20 ALA HN H 3.10000000e-01 1.00800 0
+ 313 PROA 20 ALA CA CT1 7.00000000e-02 12.0110 0
+ 314 PROA 20 ALA HA HB1 9.00000000e-02 1.00800 0
+ 315 PROA 20 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 316 PROA 20 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 317 PROA 20 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 318 PROA 20 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 319 PROA 20 ALA C C 5.10000000e-01 12.0110 0
+ 320 PROA 20 ALA O O -5.10000000e-01 15.9990 0
+ 321 PROA 21 VAL N NH1 -4.70000000e-01 14.0070 0
+ 322 PROA 21 VAL HN H 3.10000000e-01 1.00800 0
+ 323 PROA 21 VAL CA CT1 7.00000000e-02 12.0110 0
+ 324 PROA 21 VAL HA HB1 9.00000000e-02 1.00800 0
+ 325 PROA 21 VAL CB CT1 -9.00000000e-02 12.0110 0
+ 326 PROA 21 VAL HB HA1 9.00000000e-02 1.00800 0
+ 327 PROA 21 VAL CG1 CT3 -2.70000000e-01 12.0110 0
+ 328 PROA 21 VAL HG11 HA3 9.00000000e-02 1.00800 0
+ 329 PROA 21 VAL HG12 HA3 9.00000000e-02 1.00800 0
+ 330 PROA 21 VAL HG13 HA3 9.00000000e-02 1.00800 0
+ 331 PROA 21 VAL CG2 CT3 -2.70000000e-01 12.0110 0
+ 332 PROA 21 VAL HG21 HA3 9.00000000e-02 1.00800 0
+ 333 PROA 21 VAL HG22 HA3 9.00000000e-02 1.00800 0
+ 334 PROA 21 VAL HG23 HA3 9.00000000e-02 1.00800 0
+ 335 PROA 21 VAL C C 5.10000000e-01 12.0110 0
+ 336 PROA 21 VAL O O -5.10000000e-01 15.9990 0
+ 337 PROA 22 ASP N NH1 -4.70000000e-01 14.0070 0
+ 338 PROA 22 ASP HN H 3.10000000e-01 1.00800 0
+ 339 PROA 22 ASP CA CT1 7.00000000e-02 12.0110 0
+ 340 PROA 22 ASP HA HB1 9.00000000e-02 1.00800 0
+ 341 PROA 22 ASP CB CT2A -2.80000000e-01 12.0110 0
+ 342 PROA 22 ASP HB1 HA2 9.00000000e-02 1.00800 0
+ 343 PROA 22 ASP HB2 HA2 9.00000000e-02 1.00800 0
+ 344 PROA 22 ASP CG CC 6.20000000e-01 12.0110 0
+ 345 PROA 22 ASP OD1 OC -7.60000000e-01 15.9990 0
+ 346 PROA 22 ASP OD2 OC -7.60000000e-01 15.9990 0
+ 347 PROA 22 ASP C C 5.10000000e-01 12.0110 0
+ 348 PROA 22 ASP O O -5.10000000e-01 15.9990 0
+ 349 PROA 23 ALA N NH1 -4.70000000e-01 14.0070 0
+ 350 PROA 23 ALA HN H 3.10000000e-01 1.00800 0
+ 351 PROA 23 ALA CA CT1 7.00000000e-02 12.0110 0
+ 352 PROA 23 ALA HA HB1 9.00000000e-02 1.00800 0
+ 353 PROA 23 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 354 PROA 23 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 355 PROA 23 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 356 PROA 23 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 357 PROA 23 ALA C C 5.10000000e-01 12.0110 0
+ 358 PROA 23 ALA O O -5.10000000e-01 15.9990 0
+ 359 PROA 24 ALA N NH1 -4.70000000e-01 14.0070 0
+ 360 PROA 24 ALA HN H 3.10000000e-01 1.00800 0
+ 361 PROA 24 ALA CA CT1 7.00000000e-02 12.0110 0
+ 362 PROA 24 ALA HA HB1 9.00000000e-02 1.00800 0
+ 363 PROA 24 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 364 PROA 24 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 365 PROA 24 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 366 PROA 24 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 367 PROA 24 ALA C C 5.10000000e-01 12.0110 0
+ 368 PROA 24 ALA O O -5.10000000e-01 15.9990 0
+ 369 PROA 25 THR N NH1 -4.70000000e-01 14.0070 0
+ 370 PROA 25 THR HN H 3.10000000e-01 1.00800 0
+ 371 PROA 25 THR CA CT1 7.00000000e-02 12.0110 0
+ 372 PROA 25 THR HA HB1 9.00000000e-02 1.00800 0
+ 373 PROA 25 THR CB CT1 1.40000000e-01 12.0110 0
+ 374 PROA 25 THR HB HA1 9.00000000e-02 1.00800 0
+ 375 PROA 25 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 376 PROA 25 THR HG1 H 4.30000000e-01 1.00800 0
+ 377 PROA 25 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 378 PROA 25 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 379 PROA 25 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 380 PROA 25 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 381 PROA 25 THR C C 5.10000000e-01 12.0110 0
+ 382 PROA 25 THR O O -5.10000000e-01 15.9990 0
+ 383 PROA 26 ALA N NH1 -4.70000000e-01 14.0070 0
+ 384 PROA 26 ALA HN H 3.10000000e-01 1.00800 0
+ 385 PROA 26 ALA CA CT1 7.00000000e-02 12.0110 0
+ 386 PROA 26 ALA HA HB1 9.00000000e-02 1.00800 0
+ 387 PROA 26 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 388 PROA 26 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 389 PROA 26 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 390 PROA 26 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 391 PROA 26 ALA C C 5.10000000e-01 12.0110 0
+ 392 PROA 26 ALA O O -5.10000000e-01 15.9990 0
+ 393 PROA 27 GLU N NH1 -4.70000000e-01 14.0070 0
+ 394 PROA 27 GLU HN H 3.10000000e-01 1.00800 0
+ 395 PROA 27 GLU CA CT1 7.00000000e-02 12.0110 0
+ 396 PROA 27 GLU HA HB1 9.00000000e-02 1.00800 0
+ 397 PROA 27 GLU CB CT2A -1.80000000e-01 12.0110 0
+ 398 PROA 27 GLU HB1 HA2 9.00000000e-02 1.00800 0
+ 399 PROA 27 GLU HB2 HA2 9.00000000e-02 1.00800 0
+ 400 PROA 27 GLU CG CT2 -2.80000000e-01 12.0110 0
+ 401 PROA 27 GLU HG1 HA2 9.00000000e-02 1.00800 0
+ 402 PROA 27 GLU HG2 HA2 9.00000000e-02 1.00800 0
+ 403 PROA 27 GLU CD CC 6.20000000e-01 12.0110 0
+ 404 PROA 27 GLU OE1 OC -7.60000000e-01 15.9990 0
+ 405 PROA 27 GLU OE2 OC -7.60000000e-01 15.9990 0
+ 406 PROA 27 GLU C C 5.10000000e-01 12.0110 0
+ 407 PROA 27 GLU O O -5.10000000e-01 15.9990 0
+ 408 PROA 28 LYS N NH1 -4.70000000e-01 14.0070 0
+ 409 PROA 28 LYS HN H 3.10000000e-01 1.00800 0
+ 410 PROA 28 LYS CA CT1 7.00000000e-02 12.0110 0
+ 411 PROA 28 LYS HA HB1 9.00000000e-02 1.00800 0
+ 412 PROA 28 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 413 PROA 28 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 414 PROA 28 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 415 PROA 28 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 416 PROA 28 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 417 PROA 28 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 418 PROA 28 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 419 PROA 28 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 420 PROA 28 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 421 PROA 28 LYS CE CT2 2.10000000e-01 12.0110 0
+ 422 PROA 28 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 423 PROA 28 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 424 PROA 28 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 425 PROA 28 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 426 PROA 28 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 427 PROA 28 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 428 PROA 28 LYS C C 5.10000000e-01 12.0110 0
+ 429 PROA 28 LYS O O -5.10000000e-01 15.9990 0
+ 430 PROA 29 VAL N NH1 -4.70000000e-01 14.0070 0
+ 431 PROA 29 VAL HN H 3.10000000e-01 1.00800 0
+ 432 PROA 29 VAL CA CT1 7.00000000e-02 12.0110 0
+ 433 PROA 29 VAL HA HB1 9.00000000e-02 1.00800 0
+ 434 PROA 29 VAL CB CT1 -9.00000000e-02 12.0110 0
+ 435 PROA 29 VAL HB HA1 9.00000000e-02 1.00800 0
+ 436 PROA 29 VAL CG1 CT3 -2.70000000e-01 12.0110 0
+ 437 PROA 29 VAL HG11 HA3 9.00000000e-02 1.00800 0
+ 438 PROA 29 VAL HG12 HA3 9.00000000e-02 1.00800 0
+ 439 PROA 29 VAL HG13 HA3 9.00000000e-02 1.00800 0
+ 440 PROA 29 VAL CG2 CT3 -2.70000000e-01 12.0110 0
+ 441 PROA 29 VAL HG21 HA3 9.00000000e-02 1.00800 0
+ 442 PROA 29 VAL HG22 HA3 9.00000000e-02 1.00800 0
+ 443 PROA 29 VAL HG23 HA3 9.00000000e-02 1.00800 0
+ 444 PROA 29 VAL C C 5.10000000e-01 12.0110 0
+ 445 PROA 29 VAL O O -5.10000000e-01 15.9990 0
+ 446 PROA 30 PHE N NH1 -4.70000000e-01 14.0070 0
+ 447 PROA 30 PHE HN H 3.10000000e-01 1.00800 0
+ 448 PROA 30 PHE CA CT1 7.00000000e-02 12.0110 0
+ 449 PROA 30 PHE HA HB1 9.00000000e-02 1.00800 0
+ 450 PROA 30 PHE CB CT2 -1.80000000e-01 12.0110 0
+ 451 PROA 30 PHE HB1 HA2 9.00000000e-02 1.00800 0
+ 452 PROA 30 PHE HB2 HA2 9.00000000e-02 1.00800 0
+ 453 PROA 30 PHE CG CA 0.00000000e+00 12.0110 0
+ 454 PROA 30 PHE CD1 CA -1.15000000e-01 12.0110 0
+ 455 PROA 30 PHE HD1 HP 1.15000000e-01 1.00800 0
+ 456 PROA 30 PHE CE1 CA -1.15000000e-01 12.0110 0
+ 457 PROA 30 PHE HE1 HP 1.15000000e-01 1.00800 0
+ 458 PROA 30 PHE CZ CA -1.15000000e-01 12.0110 0
+ 459 PROA 30 PHE HZ HP 1.15000000e-01 1.00800 0
+ 460 PROA 30 PHE CD2 CA -1.15000000e-01 12.0110 0
+ 461 PROA 30 PHE HD2 HP 1.15000000e-01 1.00800 0
+ 462 PROA 30 PHE CE2 CA -1.15000000e-01 12.0110 0
+ 463 PROA 30 PHE HE2 HP 1.15000000e-01 1.00800 0
+ 464 PROA 30 PHE C C 5.10000000e-01 12.0110 0
+ 465 PROA 30 PHE O O -5.10000000e-01 15.9990 0
+ 466 PROA 31 LYS N NH1 -4.70000000e-01 14.0070 0
+ 467 PROA 31 LYS HN H 3.10000000e-01 1.00800 0
+ 468 PROA 31 LYS CA CT1 7.00000000e-02 12.0110 0
+ 469 PROA 31 LYS HA HB1 9.00000000e-02 1.00800 0
+ 470 PROA 31 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 471 PROA 31 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 472 PROA 31 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 473 PROA 31 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 474 PROA 31 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 475 PROA 31 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 476 PROA 31 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 477 PROA 31 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 478 PROA 31 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 479 PROA 31 LYS CE CT2 2.10000000e-01 12.0110 0
+ 480 PROA 31 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 481 PROA 31 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 482 PROA 31 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 483 PROA 31 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 484 PROA 31 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 485 PROA 31 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 486 PROA 31 LYS C C 5.10000000e-01 12.0110 0
+ 487 PROA 31 LYS O O -5.10000000e-01 15.9990 0
+ 488 PROA 32 GLN N NH1 -4.70000000e-01 14.0070 0
+ 489 PROA 32 GLN HN H 3.10000000e-01 1.00800 0
+ 490 PROA 32 GLN CA CT1 7.00000000e-02 12.0110 0
+ 491 PROA 32 GLN HA HB1 9.00000000e-02 1.00800 0
+ 492 PROA 32 GLN CB CT2 -1.80000000e-01 12.0110 0
+ 493 PROA 32 GLN HB1 HA2 9.00000000e-02 1.00800 0
+ 494 PROA 32 GLN HB2 HA2 9.00000000e-02 1.00800 0
+ 495 PROA 32 GLN CG CT2 -1.80000000e-01 12.0110 0
+ 496 PROA 32 GLN HG1 HA2 9.00000000e-02 1.00800 0
+ 497 PROA 32 GLN HG2 HA2 9.00000000e-02 1.00800 0
+ 498 PROA 32 GLN CD CC 5.50000000e-01 12.0110 0
+ 499 PROA 32 GLN OE1 O -5.50000000e-01 15.9990 0
+ 500 PROA 32 GLN NE2 NH2 -6.20000000e-01 14.0070 0
+ 501 PROA 32 GLN HE21 H 3.20000000e-01 1.00800 0
+ 502 PROA 32 GLN HE22 H 3.00000000e-01 1.00800 0
+ 503 PROA 32 GLN C C 5.10000000e-01 12.0110 0
+ 504 PROA 32 GLN O O -5.10000000e-01 15.9990 0
+ 505 PROA 33 TYR N NH1 -4.70000000e-01 14.0070 0
+ 506 PROA 33 TYR HN H 3.10000000e-01 1.00800 0
+ 507 PROA 33 TYR CA CT1 7.00000000e-02 12.0110 0
+ 508 PROA 33 TYR HA HB1 9.00000000e-02 1.00800 0
+ 509 PROA 33 TYR CB CT2 -1.80000000e-01 12.0110 0
+ 510 PROA 33 TYR HB1 HA2 9.00000000e-02 1.00800 0
+ 511 PROA 33 TYR HB2 HA2 9.00000000e-02 1.00800 0
+ 512 PROA 33 TYR CG CA 0.00000000e+00 12.0110 0
+ 513 PROA 33 TYR CD1 CA -1.15000000e-01 12.0110 0
+ 514 PROA 33 TYR HD1 HP 1.15000000e-01 1.00800 0
+ 515 PROA 33 TYR CE1 CA -1.15000000e-01 12.0110 0
+ 516 PROA 33 TYR HE1 HP 1.15000000e-01 1.00800 0
+ 517 PROA 33 TYR CZ CA 1.10000000e-01 12.0110 0
+ 518 PROA 33 TYR OH OH1 -5.40000000e-01 15.9990 0
+ 519 PROA 33 TYR HH H 4.30000000e-01 1.00800 0
+ 520 PROA 33 TYR CD2 CA -1.15000000e-01 12.0110 0
+ 521 PROA 33 TYR HD2 HP 1.15000000e-01 1.00800 0
+ 522 PROA 33 TYR CE2 CA -1.15000000e-01 12.0110 0
+ 523 PROA 33 TYR HE2 HP 1.15000000e-01 1.00800 0
+ 524 PROA 33 TYR C C 5.10000000e-01 12.0110 0
+ 525 PROA 33 TYR O O -5.10000000e-01 15.9990 0
+ 526 PROA 34 ALA N NH1 -4.70000000e-01 14.0070 0
+ 527 PROA 34 ALA HN H 3.10000000e-01 1.00800 0
+ 528 PROA 34 ALA CA CT1 7.00000000e-02 12.0110 0
+ 529 PROA 34 ALA HA HB1 9.00000000e-02 1.00800 0
+ 530 PROA 34 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 531 PROA 34 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 532 PROA 34 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 533 PROA 34 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 534 PROA 34 ALA C C 5.10000000e-01 12.0110 0
+ 535 PROA 34 ALA O O -5.10000000e-01 15.9990 0
+ 536 PROA 35 ASN N NH1 -4.70000000e-01 14.0070 0
+ 537 PROA 35 ASN HN H 3.10000000e-01 1.00800 0
+ 538 PROA 35 ASN CA CT1 7.00000000e-02 12.0110 0
+ 539 PROA 35 ASN HA HB1 9.00000000e-02 1.00800 0
+ 540 PROA 35 ASN CB CT2 -1.80000000e-01 12.0110 0
+ 541 PROA 35 ASN HB1 HA2 9.00000000e-02 1.00800 0
+ 542 PROA 35 ASN HB2 HA2 9.00000000e-02 1.00800 0
+ 543 PROA 35 ASN CG CC 5.50000000e-01 12.0110 0
+ 544 PROA 35 ASN OD1 O -5.50000000e-01 15.9990 0
+ 545 PROA 35 ASN ND2 NH2 -6.20000000e-01 14.0070 0
+ 546 PROA 35 ASN HD21 H 3.20000000e-01 1.00800 0
+ 547 PROA 35 ASN HD22 H 3.00000000e-01 1.00800 0
+ 548 PROA 35 ASN C C 5.10000000e-01 12.0110 0
+ 549 PROA 35 ASN O O -5.10000000e-01 15.9990 0
+ 550 PROA 36 ASP N NH1 -4.70000000e-01 14.0070 0
+ 551 PROA 36 ASP HN H 3.10000000e-01 1.00800 0
+ 552 PROA 36 ASP CA CT1 7.00000000e-02 12.0110 0
+ 553 PROA 36 ASP HA HB1 9.00000000e-02 1.00800 0
+ 554 PROA 36 ASP CB CT2A -2.80000000e-01 12.0110 0
+ 555 PROA 36 ASP HB1 HA2 9.00000000e-02 1.00800 0
+ 556 PROA 36 ASP HB2 HA2 9.00000000e-02 1.00800 0
+ 557 PROA 36 ASP CG CC 6.20000000e-01 12.0110 0
+ 558 PROA 36 ASP OD1 OC -7.60000000e-01 15.9990 0
+ 559 PROA 36 ASP OD2 OC -7.60000000e-01 15.9990 0
+ 560 PROA 36 ASP C C 5.10000000e-01 12.0110 0
+ 561 PROA 36 ASP O O -5.10000000e-01 15.9990 0
+ 562 PROA 37 ASN N NH1 -4.70000000e-01 14.0070 0
+ 563 PROA 37 ASN HN H 3.10000000e-01 1.00800 0
+ 564 PROA 37 ASN CA CT1 7.00000000e-02 12.0110 0
+ 565 PROA 37 ASN HA HB1 9.00000000e-02 1.00800 0
+ 566 PROA 37 ASN CB CT2 -1.80000000e-01 12.0110 0
+ 567 PROA 37 ASN HB1 HA2 9.00000000e-02 1.00800 0
+ 568 PROA 37 ASN HB2 HA2 9.00000000e-02 1.00800 0
+ 569 PROA 37 ASN CG CC 5.50000000e-01 12.0110 0
+ 570 PROA 37 ASN OD1 O -5.50000000e-01 15.9990 0
+ 571 PROA 37 ASN ND2 NH2 -6.20000000e-01 14.0070 0
+ 572 PROA 37 ASN HD21 H 3.20000000e-01 1.00800 0
+ 573 PROA 37 ASN HD22 H 3.00000000e-01 1.00800 0
+ 574 PROA 37 ASN C C 5.10000000e-01 12.0110 0
+ 575 PROA 37 ASN O O -5.10000000e-01 15.9990 0
+ 576 PROA 38 GLY N NH1 -4.70000000e-01 14.0070 0
+ 577 PROA 38 GLY HN H 3.10000000e-01 1.00800 0
+ 578 PROA 38 GLY CA CT2 -2.00000000e-02 12.0110 0
+ 579 PROA 38 GLY HA1 HB2 9.00000000e-02 1.00800 0
+ 580 PROA 38 GLY HA2 HB2 9.00000000e-02 1.00800 0
+ 581 PROA 38 GLY C C 5.10000000e-01 12.0110 0
+ 582 PROA 38 GLY O O -5.10000000e-01 15.9990 0
+ 583 PROA 39 VAL N NH1 -4.70000000e-01 14.0070 0
+ 584 PROA 39 VAL HN H 3.10000000e-01 1.00800 0
+ 585 PROA 39 VAL CA CT1 7.00000000e-02 12.0110 0
+ 586 PROA 39 VAL HA HB1 9.00000000e-02 1.00800 0
+ 587 PROA 39 VAL CB CT1 -9.00000000e-02 12.0110 0
+ 588 PROA 39 VAL HB HA1 9.00000000e-02 1.00800 0
+ 589 PROA 39 VAL CG1 CT3 -2.70000000e-01 12.0110 0
+ 590 PROA 39 VAL HG11 HA3 9.00000000e-02 1.00800 0
+ 591 PROA 39 VAL HG12 HA3 9.00000000e-02 1.00800 0
+ 592 PROA 39 VAL HG13 HA3 9.00000000e-02 1.00800 0
+ 593 PROA 39 VAL CG2 CT3 -2.70000000e-01 12.0110 0
+ 594 PROA 39 VAL HG21 HA3 9.00000000e-02 1.00800 0
+ 595 PROA 39 VAL HG22 HA3 9.00000000e-02 1.00800 0
+ 596 PROA 39 VAL HG23 HA3 9.00000000e-02 1.00800 0
+ 597 PROA 39 VAL C C 5.10000000e-01 12.0110 0
+ 598 PROA 39 VAL O O -5.10000000e-01 15.9990 0
+ 599 PROA 40 ASP N NH1 -4.70000000e-01 14.0070 0
+ 600 PROA 40 ASP HN H 3.10000000e-01 1.00800 0
+ 601 PROA 40 ASP CA CT1 7.00000000e-02 12.0110 0
+ 602 PROA 40 ASP HA HB1 9.00000000e-02 1.00800 0
+ 603 PROA 40 ASP CB CT2A -2.80000000e-01 12.0110 0
+ 604 PROA 40 ASP HB1 HA2 9.00000000e-02 1.00800 0
+ 605 PROA 40 ASP HB2 HA2 9.00000000e-02 1.00800 0
+ 606 PROA 40 ASP CG CC 6.20000000e-01 12.0110 0
+ 607 PROA 40 ASP OD1 OC -7.60000000e-01 15.9990 0
+ 608 PROA 40 ASP OD2 OC -7.60000000e-01 15.9990 0
+ 609 PROA 40 ASP C C 5.10000000e-01 12.0110 0
+ 610 PROA 40 ASP O O -5.10000000e-01 15.9990 0
+ 611 PROA 41 GLY N NH1 -4.70000000e-01 14.0070 0
+ 612 PROA 41 GLY HN H 3.10000000e-01 1.00800 0
+ 613 PROA 41 GLY CA CT2 -2.00000000e-02 12.0110 0
+ 614 PROA 41 GLY HA1 HB2 9.00000000e-02 1.00800 0
+ 615 PROA 41 GLY HA2 HB2 9.00000000e-02 1.00800 0
+ 616 PROA 41 GLY C C 5.10000000e-01 12.0110 0
+ 617 PROA 41 GLY O O -5.10000000e-01 15.9990 0
+ 618 PROA 42 GLU N NH1 -4.70000000e-01 14.0070 0
+ 619 PROA 42 GLU HN H 3.10000000e-01 1.00800 0
+ 620 PROA 42 GLU CA CT1 7.00000000e-02 12.0110 0
+ 621 PROA 42 GLU HA HB1 9.00000000e-02 1.00800 0
+ 622 PROA 42 GLU CB CT2A -1.80000000e-01 12.0110 0
+ 623 PROA 42 GLU HB1 HA2 9.00000000e-02 1.00800 0
+ 624 PROA 42 GLU HB2 HA2 9.00000000e-02 1.00800 0
+ 625 PROA 42 GLU CG CT2 -2.80000000e-01 12.0110 0
+ 626 PROA 42 GLU HG1 HA2 9.00000000e-02 1.00800 0
+ 627 PROA 42 GLU HG2 HA2 9.00000000e-02 1.00800 0
+ 628 PROA 42 GLU CD CC 6.20000000e-01 12.0110 0
+ 629 PROA 42 GLU OE1 OC -7.60000000e-01 15.9990 0
+ 630 PROA 42 GLU OE2 OC -7.60000000e-01 15.9990 0
+ 631 PROA 42 GLU C C 5.10000000e-01 12.0110 0
+ 632 PROA 42 GLU O O -5.10000000e-01 15.9990 0
+ 633 PROA 43 TRP N NH1 -4.70000000e-01 14.0070 0
+ 634 PROA 43 TRP HN H 3.10000000e-01 1.00800 0
+ 635 PROA 43 TRP CA CT1 7.00000000e-02 12.0110 0
+ 636 PROA 43 TRP HA HB1 9.00000000e-02 1.00800 0
+ 637 PROA 43 TRP CB CT2 -1.80000000e-01 12.0110 0
+ 638 PROA 43 TRP HB1 HA2 9.00000000e-02 1.00800 0
+ 639 PROA 43 TRP HB2 HA2 9.00000000e-02 1.00800 0
+ 640 PROA 43 TRP CG CY -3.00000000e-02 12.0110 0
+ 641 PROA 43 TRP CD1 CA -1.50000000e-01 12.0110 0
+ 642 PROA 43 TRP HD1 HP 2.20000000e-01 1.00800 0
+ 643 PROA 43 TRP NE1 NY -5.10000000e-01 14.0070 0
+ 644 PROA 43 TRP HE1 H 3.70000000e-01 1.00800 0
+ 645 PROA 43 TRP CE2 CPT 2.40000000e-01 12.0110 0
+ 646 PROA 43 TRP CD2 CPT 1.10000000e-01 12.0110 0
+ 647 PROA 43 TRP CE3 CAI -2.50000000e-01 12.0110 0
+ 648 PROA 43 TRP HE3 HP 1.70000000e-01 1.00800 0
+ 649 PROA 43 TRP CZ3 CA -2.00000000e-01 12.0110 0
+ 650 PROA 43 TRP HZ3 HP 1.40000000e-01 1.00800 0
+ 651 PROA 43 TRP CZ2 CAI -2.70000000e-01 12.0110 0
+ 652 PROA 43 TRP HZ2 HP 1.60000000e-01 1.00800 0
+ 653 PROA 43 TRP CH2 CA -1.40000000e-01 12.0110 0
+ 654 PROA 43 TRP HH2 HP 1.40000000e-01 1.00800 0
+ 655 PROA 43 TRP C C 5.10000000e-01 12.0110 0
+ 656 PROA 43 TRP O O -5.10000000e-01 15.9990 0
+ 657 PROA 44 THR N NH1 -4.70000000e-01 14.0070 0
+ 658 PROA 44 THR HN H 3.10000000e-01 1.00800 0
+ 659 PROA 44 THR CA CT1 7.00000000e-02 12.0110 0
+ 660 PROA 44 THR HA HB1 9.00000000e-02 1.00800 0
+ 661 PROA 44 THR CB CT1 1.40000000e-01 12.0110 0
+ 662 PROA 44 THR HB HA1 9.00000000e-02 1.00800 0
+ 663 PROA 44 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 664 PROA 44 THR HG1 H 4.30000000e-01 1.00800 0
+ 665 PROA 44 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 666 PROA 44 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 667 PROA 44 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 668 PROA 44 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 669 PROA 44 THR C C 5.10000000e-01 12.0110 0
+ 670 PROA 44 THR O O -5.10000000e-01 15.9990 0
+ 671 PROA 45 TYR N NH1 -4.70000000e-01 14.0070 0
+ 672 PROA 45 TYR HN H 3.10000000e-01 1.00800 0
+ 673 PROA 45 TYR CA CT1 7.00000000e-02 12.0110 0
+ 674 PROA 45 TYR HA HB1 9.00000000e-02 1.00800 0
+ 675 PROA 45 TYR CB CT2 -1.80000000e-01 12.0110 0
+ 676 PROA 45 TYR HB1 HA2 9.00000000e-02 1.00800 0
+ 677 PROA 45 TYR HB2 HA2 9.00000000e-02 1.00800 0
+ 678 PROA 45 TYR CG CA 0.00000000e+00 12.0110 0
+ 679 PROA 45 TYR CD1 CA -1.15000000e-01 12.0110 0
+ 680 PROA 45 TYR HD1 HP 1.15000000e-01 1.00800 0
+ 681 PROA 45 TYR CE1 CA -1.15000000e-01 12.0110 0
+ 682 PROA 45 TYR HE1 HP 1.15000000e-01 1.00800 0
+ 683 PROA 45 TYR CZ CA 1.10000000e-01 12.0110 0
+ 684 PROA 45 TYR OH OH1 -5.40000000e-01 15.9990 0
+ 685 PROA 45 TYR HH H 4.30000000e-01 1.00800 0
+ 686 PROA 45 TYR CD2 CA -1.15000000e-01 12.0110 0
+ 687 PROA 45 TYR HD2 HP 1.15000000e-01 1.00800 0
+ 688 PROA 45 TYR CE2 CA -1.15000000e-01 12.0110 0
+ 689 PROA 45 TYR HE2 HP 1.15000000e-01 1.00800 0
+ 690 PROA 45 TYR C C 5.10000000e-01 12.0110 0
+ 691 PROA 45 TYR O O -5.10000000e-01 15.9990 0
+ 692 PROA 46 ASP N NH1 -4.70000000e-01 14.0070 0
+ 693 PROA 46 ASP HN H 3.10000000e-01 1.00800 0
+ 694 PROA 46 ASP CA CT1 7.00000000e-02 12.0110 0
+ 695 PROA 46 ASP HA HB1 9.00000000e-02 1.00800 0
+ 696 PROA 46 ASP CB CT2A -2.80000000e-01 12.0110 0
+ 697 PROA 46 ASP HB1 HA2 9.00000000e-02 1.00800 0
+ 698 PROA 46 ASP HB2 HA2 9.00000000e-02 1.00800 0
+ 699 PROA 46 ASP CG CC 6.20000000e-01 12.0110 0
+ 700 PROA 46 ASP OD1 OC -7.60000000e-01 15.9990 0
+ 701 PROA 46 ASP OD2 OC -7.60000000e-01 15.9990 0
+ 702 PROA 46 ASP C C 5.10000000e-01 12.0110 0
+ 703 PROA 46 ASP O O -5.10000000e-01 15.9990 0
+ 704 PROA 47 ASP N NH1 -4.70000000e-01 14.0070 0
+ 705 PROA 47 ASP HN H 3.10000000e-01 1.00800 0
+ 706 PROA 47 ASP CA CT1 7.00000000e-02 12.0110 0
+ 707 PROA 47 ASP HA HB1 9.00000000e-02 1.00800 0
+ 708 PROA 47 ASP CB CT2A -2.80000000e-01 12.0110 0
+ 709 PROA 47 ASP HB1 HA2 9.00000000e-02 1.00800 0
+ 710 PROA 47 ASP HB2 HA2 9.00000000e-02 1.00800 0
+ 711 PROA 47 ASP CG CC 6.20000000e-01 12.0110 0
+ 712 PROA 47 ASP OD1 OC -7.60000000e-01 15.9990 0
+ 713 PROA 47 ASP OD2 OC -7.60000000e-01 15.9990 0
+ 714 PROA 47 ASP C C 5.10000000e-01 12.0110 0
+ 715 PROA 47 ASP O O -5.10000000e-01 15.9990 0
+ 716 PROA 48 ALA N NH1 -4.70000000e-01 14.0070 0
+ 717 PROA 48 ALA HN H 3.10000000e-01 1.00800 0
+ 718 PROA 48 ALA CA CT1 7.00000000e-02 12.0110 0
+ 719 PROA 48 ALA HA HB1 9.00000000e-02 1.00800 0
+ 720 PROA 48 ALA CB CT3 -2.70000000e-01 12.0110 0
+ 721 PROA 48 ALA HB1 HA3 9.00000000e-02 1.00800 0
+ 722 PROA 48 ALA HB2 HA3 9.00000000e-02 1.00800 0
+ 723 PROA 48 ALA HB3 HA3 9.00000000e-02 1.00800 0
+ 724 PROA 48 ALA C C 5.10000000e-01 12.0110 0
+ 725 PROA 48 ALA O O -5.10000000e-01 15.9990 0
+ 726 PROA 49 THR N NH1 -4.70000000e-01 14.0070 0
+ 727 PROA 49 THR HN H 3.10000000e-01 1.00800 0
+ 728 PROA 49 THR CA CT1 7.00000000e-02 12.0110 0
+ 729 PROA 49 THR HA HB1 9.00000000e-02 1.00800 0
+ 730 PROA 49 THR CB CT1 1.40000000e-01 12.0110 0
+ 731 PROA 49 THR HB HA1 9.00000000e-02 1.00800 0
+ 732 PROA 49 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 733 PROA 49 THR HG1 H 4.30000000e-01 1.00800 0
+ 734 PROA 49 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 735 PROA 49 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 736 PROA 49 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 737 PROA 49 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 738 PROA 49 THR C C 5.10000000e-01 12.0110 0
+ 739 PROA 49 THR O O -5.10000000e-01 15.9990 0
+ 740 PROA 50 LYS N NH1 -4.70000000e-01 14.0070 0
+ 741 PROA 50 LYS HN H 3.10000000e-01 1.00800 0
+ 742 PROA 50 LYS CA CT1 7.00000000e-02 12.0110 0
+ 743 PROA 50 LYS HA HB1 9.00000000e-02 1.00800 0
+ 744 PROA 50 LYS CB CT2 -1.80000000e-01 12.0110 0
+ 745 PROA 50 LYS HB1 HA2 9.00000000e-02 1.00800 0
+ 746 PROA 50 LYS HB2 HA2 9.00000000e-02 1.00800 0
+ 747 PROA 50 LYS CG CT2 -1.80000000e-01 12.0110 0
+ 748 PROA 50 LYS HG1 HA2 9.00000000e-02 1.00800 0
+ 749 PROA 50 LYS HG2 HA2 9.00000000e-02 1.00800 0
+ 750 PROA 50 LYS CD CT2 -1.80000000e-01 12.0110 0
+ 751 PROA 50 LYS HD1 HA2 9.00000000e-02 1.00800 0
+ 752 PROA 50 LYS HD2 HA2 9.00000000e-02 1.00800 0
+ 753 PROA 50 LYS CE CT2 2.10000000e-01 12.0110 0
+ 754 PROA 50 LYS HE1 HA2 5.00000000e-02 1.00800 0
+ 755 PROA 50 LYS HE2 HA2 5.00000000e-02 1.00800 0
+ 756 PROA 50 LYS NZ NH3 -3.00000000e-01 14.0070 0
+ 757 PROA 50 LYS HZ1 HC 3.30000000e-01 1.00800 0
+ 758 PROA 50 LYS HZ2 HC 3.30000000e-01 1.00800 0
+ 759 PROA 50 LYS HZ3 HC 3.30000000e-01 1.00800 0
+ 760 PROA 50 LYS C C 5.10000000e-01 12.0110 0
+ 761 PROA 50 LYS O O -5.10000000e-01 15.9990 0
+ 762 PROA 51 THR N NH1 -4.70000000e-01 14.0070 0
+ 763 PROA 51 THR HN H 3.10000000e-01 1.00800 0
+ 764 PROA 51 THR CA CT1 7.00000000e-02 12.0110 0
+ 765 PROA 51 THR HA HB1 9.00000000e-02 1.00800 0
+ 766 PROA 51 THR CB CT1 1.40000000e-01 12.0110 0
+ 767 PROA 51 THR HB HA1 9.00000000e-02 1.00800 0
+ 768 PROA 51 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 769 PROA 51 THR HG1 H 4.30000000e-01 1.00800 0
+ 770 PROA 51 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 771 PROA 51 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 772 PROA 51 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 773 PROA 51 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 774 PROA 51 THR C C 5.10000000e-01 12.0110 0
+ 775 PROA 51 THR O O -5.10000000e-01 15.9990 0
+ 776 PROA 52 PHE N NH1 -4.70000000e-01 14.0070 0
+ 777 PROA 52 PHE HN H 3.10000000e-01 1.00800 0
+ 778 PROA 52 PHE CA CT1 7.00000000e-02 12.0110 0
+ 779 PROA 52 PHE HA HB1 9.00000000e-02 1.00800 0
+ 780 PROA 52 PHE CB CT2 -1.80000000e-01 12.0110 0
+ 781 PROA 52 PHE HB1 HA2 9.00000000e-02 1.00800 0
+ 782 PROA 52 PHE HB2 HA2 9.00000000e-02 1.00800 0
+ 783 PROA 52 PHE CG CA 0.00000000e+00 12.0110 0
+ 784 PROA 52 PHE CD1 CA -1.15000000e-01 12.0110 0
+ 785 PROA 52 PHE HD1 HP 1.15000000e-01 1.00800 0
+ 786 PROA 52 PHE CE1 CA -1.15000000e-01 12.0110 0
+ 787 PROA 52 PHE HE1 HP 1.15000000e-01 1.00800 0
+ 788 PROA 52 PHE CZ CA -1.15000000e-01 12.0110 0
+ 789 PROA 52 PHE HZ HP 1.15000000e-01 1.00800 0
+ 790 PROA 52 PHE CD2 CA -1.15000000e-01 12.0110 0
+ 791 PROA 52 PHE HD2 HP 1.15000000e-01 1.00800 0
+ 792 PROA 52 PHE CE2 CA -1.15000000e-01 12.0110 0
+ 793 PROA 52 PHE HE2 HP 1.15000000e-01 1.00800 0
+ 794 PROA 52 PHE C C 5.10000000e-01 12.0110 0
+ 795 PROA 52 PHE O O -5.10000000e-01 15.9990 0
+ 796 PROA 53 THR N NH1 -4.70000000e-01 14.0070 0
+ 797 PROA 53 THR HN H 3.10000000e-01 1.00800 0
+ 798 PROA 53 THR CA CT1 7.00000000e-02 12.0110 0
+ 799 PROA 53 THR HA HB1 9.00000000e-02 1.00800 0
+ 800 PROA 53 THR CB CT1 1.40000000e-01 12.0110 0
+ 801 PROA 53 THR HB HA1 9.00000000e-02 1.00800 0
+ 802 PROA 53 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 803 PROA 53 THR HG1 H 4.30000000e-01 1.00800 0
+ 804 PROA 53 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 805 PROA 53 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 806 PROA 53 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 807 PROA 53 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 808 PROA 53 THR C C 5.10000000e-01 12.0110 0
+ 809 PROA 53 THR O O -5.10000000e-01 15.9990 0
+ 810 PROA 54 VAL N NH1 -4.70000000e-01 14.0070 0
+ 811 PROA 54 VAL HN H 3.10000000e-01 1.00800 0
+ 812 PROA 54 VAL CA CT1 7.00000000e-02 12.0110 0
+ 813 PROA 54 VAL HA HB1 9.00000000e-02 1.00800 0
+ 814 PROA 54 VAL CB CT1 -9.00000000e-02 12.0110 0
+ 815 PROA 54 VAL HB HA1 9.00000000e-02 1.00800 0
+ 816 PROA 54 VAL CG1 CT3 -2.70000000e-01 12.0110 0
+ 817 PROA 54 VAL HG11 HA3 9.00000000e-02 1.00800 0
+ 818 PROA 54 VAL HG12 HA3 9.00000000e-02 1.00800 0
+ 819 PROA 54 VAL HG13 HA3 9.00000000e-02 1.00800 0
+ 820 PROA 54 VAL CG2 CT3 -2.70000000e-01 12.0110 0
+ 821 PROA 54 VAL HG21 HA3 9.00000000e-02 1.00800 0
+ 822 PROA 54 VAL HG22 HA3 9.00000000e-02 1.00800 0
+ 823 PROA 54 VAL HG23 HA3 9.00000000e-02 1.00800 0
+ 824 PROA 54 VAL C C 5.10000000e-01 12.0110 0
+ 825 PROA 54 VAL O O -5.10000000e-01 15.9990 0
+ 826 PROA 55 THR N NH1 -4.70000000e-01 14.0070 0
+ 827 PROA 55 THR HN H 3.10000000e-01 1.00800 0
+ 828 PROA 55 THR CA CT1 7.00000000e-02 12.0110 0
+ 829 PROA 55 THR HA HB1 9.00000000e-02 1.00800 0
+ 830 PROA 55 THR CB CT1 1.40000000e-01 12.0110 0
+ 831 PROA 55 THR HB HA1 9.00000000e-02 1.00800 0
+ 832 PROA 55 THR OG1 OH1 -6.60000000e-01 15.9990 0
+ 833 PROA 55 THR HG1 H 4.30000000e-01 1.00800 0
+ 834 PROA 55 THR CG2 CT3 -2.70000000e-01 12.0110 0
+ 835 PROA 55 THR HG21 HA3 9.00000000e-02 1.00800 0
+ 836 PROA 55 THR HG22 HA3 9.00000000e-02 1.00800 0
+ 837 PROA 55 THR HG23 HA3 9.00000000e-02 1.00800 0
+ 838 PROA 55 THR C C 5.10000000e-01 12.0110 0
+ 839 PROA 55 THR O O -5.10000000e-01 15.9990 0
+ 840 PROA 56 GLU N NH1 -4.70000000e-01 14.0070 0
+ 841 PROA 56 GLU HN H 3.10000000e-01 1.00800 0
+ 842 PROA 56 GLU CA CT1 7.00000000e-02 12.0110 0
+ 843 PROA 56 GLU HA HB1 9.00000000e-02 1.00800 0
+ 844 PROA 56 GLU CB CT2A -1.80000000e-01 12.0110 0
+ 845 PROA 56 GLU HB1 HA2 9.00000000e-02 1.00800 0
+ 846 PROA 56 GLU HB2 HA2 9.00000000e-02 1.00800 0
+ 847 PROA 56 GLU CG CT2 -2.80000000e-01 12.0110 0
+ 848 PROA 56 GLU HG1 HA2 9.00000000e-02 1.00800 0
+ 849 PROA 56 GLU HG2 HA2 9.00000000e-02 1.00800 0
+ 850 PROA 56 GLU CD CC 6.20000000e-01 12.0110 0
+ 851 PROA 56 GLU OE1 OC -7.60000000e-01 15.9990 0
+ 852 PROA 56 GLU OE2 OC -7.60000000e-01 15.9990 0
+ 853 PROA 56 GLU C CC 3.40000000e-01 12.0110 0
+ 854 PROA 56 GLU OT1 OC -6.70000000e-01 15.9990 0
+ 855 PROA 56 GLU OT2 OC -6.70000000e-01 15.9990 0
+ 856 WATR 1 HOH OT 85 -8.34000000e-01 15.9994 0
+ 857 WATR 1 HOH HT 84 4.17000000e-01 1.008 0
+ 858 WATR 1 HOH HT 84 4.17000000e-01 1.008 0
+ 859 WATR 2 HOH OT 85 -8.34000000e-01 15.9994 0
+ 860 WATR 2 HOH HT 84 4.17000000e-01 1.008 0
+ 861 WATR 2 HOH HT 84 4.17000000e-01 1.008 0
+ 862 WATR 3 HOH OT 85 -8.34000000e-01 15.9994 0
+ 863 WATR 3 HOH HT 84 4.17000000e-01 1.008 0
+ 864 WATR 3 HOH HT 84 4.17000000e-01 1.008 0
+ 865 WATR 4 HOH OT 85 -8.34000000e-01 15.9994 0
+ 866 WATR 4 HOH HT 84 4.17000000e-01 1.008 0
+ 867 WATR 4 HOH HT 84 4.17000000e-01 1.008 0
+ 868 WATR 5 HOH OT 85 -8.34000000e-01 15.9994 0
+ 869 WATR 5 HOH HT 84 4.17000000e-01 1.008 0
+ 870 WATR 5 HOH HT 84 4.17000000e-01 1.008 0
+ 871 WATR 6 HOH OT 85 -8.34000000e-01 15.9994 0
+ 872 WATR 6 HOH HT 84 4.17000000e-01 1.008 0
+ 873 WATR 6 HOH HT 84 4.17000000e-01 1.008 0
+ 874 WATR 7 HOH OT 85 -8.34000000e-01 15.9994 0
+ 875 WATR 7 HOH HT 84 4.17000000e-01 1.008 0
+ 876 WATR 7 HOH HT 84 4.17000000e-01 1.008 0
+ 877 WATR 8 HOH OT 85 -8.34000000e-01 15.9994 0
+ 878 WATR 8 HOH HT 84 4.17000000e-01 1.008 0
+ 879 WATR 8 HOH HT 84 4.17000000e-01 1.008 0
+ 880 WATR 9 HOH OT 85 -8.34000000e-01 15.9994 0
+ 881 WATR 9 HOH HT 84 4.17000000e-01 1.008 0
+ 882 WATR 9 HOH HT 84 4.17000000e-01 1.008 0
+ 883 WATR 10 HOH OT 85 -8.34000000e-01 15.9994 0
+ 884 WATR 10 HOH HT 84 4.17000000e-01 1.008 0
+ 885 WATR 10 HOH HT 84 4.17000000e-01 1.008 0
+ 886 WATR 11 HOH OT 85 -8.34000000e-01 15.9994 0
+ 887 WATR 11 HOH HT 84 4.17000000e-01 1.008 0
+ 888 WATR 11 HOH HT 84 4.17000000e-01 1.008 0
+ 889 WATR 12 HOH OT 85 -8.34000000e-01 15.9994 0
+ 890 WATR 12 HOH HT 84 4.17000000e-01 1.008 0
+ 891 WATR 12 HOH HT 84 4.17000000e-01 1.008 0
+ 892 WATR 13 HOH OT 85 -8.34000000e-01 15.9994 0
+ 893 WATR 13 HOH HT 84 4.17000000e-01 1.008 0
+ 894 WATR 13 HOH HT 84 4.17000000e-01 1.008 0
+ 895 WATR 14 HOH OT 85 -8.34000000e-01 15.9994 0
+ 896 WATR 14 HOH HT 84 4.17000000e-01 1.008 0
+ 897 WATR 14 HOH HT 84 4.17000000e-01 1.008 0
+ 898 WATR 15 HOH OT 85 -8.34000000e-01 15.9994 0
+ 899 WATR 15 HOH HT 84 4.17000000e-01 1.008 0
+ 900 WATR 15 HOH HT 84 4.17000000e-01 1.008 0
+ 901 WATR 16 HOH OT 85 -8.34000000e-01 15.9994 0
+ 902 WATR 16 HOH HT 84 4.17000000e-01 1.008 0
+ 903 WATR 16 HOH HT 84 4.17000000e-01 1.008 0
+ 904 WATR 17 HOH OT 85 -8.34000000e-01 15.9994 0
+ 905 WATR 17 HOH HT 84 4.17000000e-01 1.008 0
+ 906 WATR 17 HOH HT 84 4.17000000e-01 1.008 0
+ 907 WATR 18 HOH OT 85 -8.34000000e-01 15.9994 0
+ 908 WATR 18 HOH HT 84 4.17000000e-01 1.008 0
+ 909 WATR 18 HOH HT 84 4.17000000e-01 1.008 0
+ 910 WATR 19 HOH OT 85 -8.34000000e-01 15.9994 0
+ 911 WATR 19 HOH HT 84 4.17000000e-01 1.008 0
+ 912 WATR 19 HOH HT 84 4.17000000e-01 1.008 0
+ 913 WATR 20 HOH OT 85 -8.34000000e-01 15.9994 0
+ 914 WATR 20 HOH HT 84 4.17000000e-01 1.008 0
+ 915 WATR 20 HOH HT 84 4.17000000e-01 1.008 0
+ 916 WATR 21 HOH OT 85 -8.34000000e-01 15.9994 0
+ 917 WATR 21 HOH HT 84 4.17000000e-01 1.008 0
+ 918 WATR 21 HOH HT 84 4.17000000e-01 1.008 0
+ 919 WATR 22 HOH OT 85 -8.34000000e-01 15.9994 0
+ 920 WATR 22 HOH HT 84 4.17000000e-01 1.008 0
+ 921 WATR 22 HOH HT 84 4.17000000e-01 1.008 0
+ 922 WATR 23 HOH OT 85 -8.34000000e-01 15.9994 0
+ 923 WATR 23 HOH HT 84 4.17000000e-01 1.008 0
+ 924 WATR 23 HOH HT 84 4.17000000e-01 1.008 0
+ 925 WATR 24 HOH OT 85 -8.34000000e-01 15.9994 0
+ 926 WATR 24 HOH HT 84 4.17000000e-01 1.008 0
+ 927 WATR 24 HOH HT 84 4.17000000e-01 1.008 0
+ 928 WATR 25 HOH OT 85 -8.34000000e-01 15.9994 0
+ 929 WATR 25 HOH HT 84 4.17000000e-01 1.008 0
+ 930 WATR 25 HOH HT 84 4.17000000e-01 1.008 0
+ 931 WATR 26 HOH OT 85 -8.34000000e-01 15.9994 0
+ 932 WATR 26 HOH HT 84 4.17000000e-01 1.008 0
+ 933 WATR 26 HOH HT 84 4.17000000e-01 1.008 0
+ 934 WATR 27 HOH OT 85 -8.34000000e-01 15.9994 0
+ 935 WATR 27 HOH HT 84 4.17000000e-01 1.008 0
+ 936 WATR 27 HOH HT 84 4.17000000e-01 1.008 0
+ 937 WATR 28 HOH OT 85 -8.34000000e-01 15.9994 0
+ 938 WATR 28 HOH HT 84 4.17000000e-01 1.008 0
+ 939 WATR 28 HOH HT 84 4.17000000e-01 1.008 0
+ 940 WATR 29 HOH OT 85 -8.34000000e-01 15.9994 0
+ 941 WATR 29 HOH HT 84 4.17000000e-01 1.008 0
+ 942 WATR 29 HOH HT 84 4.17000000e-01 1.008 0
+ 943 WATR 30 HOH OT 85 -8.34000000e-01 15.9994 0
+ 944 WATR 30 HOH HT 84 4.17000000e-01 1.008 0
+ 945 WATR 30 HOH HT 84 4.17000000e-01 1.008 0
+ 946 WATR 31 HOH OT 85 -8.34000000e-01 15.9994 0
+ 947 WATR 31 HOH HT 84 4.17000000e-01 1.008 0
+ 948 WATR 31 HOH HT 84 4.17000000e-01 1.008 0
+ 949 WATR 32 HOH OT 85 -8.34000000e-01 15.9994 0
+ 950 WATR 32 HOH HT 84 4.17000000e-01 1.008 0
+ 951 WATR 32 HOH HT 84 4.17000000e-01 1.008 0
+ 952 WATR 33 HOH OT 85 -8.34000000e-01 15.9994 0
+ 953 WATR 33 HOH HT 84 4.17000000e-01 1.008 0
+ 954 WATR 33 HOH HT 84 4.17000000e-01 1.008 0
+ 955 WATR 34 HOH OT 85 -8.34000000e-01 15.9994 0
+ 956 WATR 34 HOH HT 84 4.17000000e-01 1.008 0
+ 957 WATR 34 HOH HT 84 4.17000000e-01 1.008 0
+ 958 WATR 35 HOH OT 85 -8.34000000e-01 15.9994 0
+ 959 WATR 35 HOH HT 84 4.17000000e-01 1.008 0
+ 960 WATR 35 HOH HT 84 4.17000000e-01 1.008 0
+ 961 WATR 36 HOH OT 85 -8.34000000e-01 15.9994 0
+ 962 WATR 36 HOH HT 84 4.17000000e-01 1.008 0
+ 963 WATR 36 HOH HT 84 4.17000000e-01 1.008 0
+ 964 WATR 37 HOH OT 85 -8.34000000e-01 15.9994 0
+ 965 WATR 37 HOH HT 84 4.17000000e-01 1.008 0
+ 966 WATR 37 HOH HT 84 4.17000000e-01 1.008 0
+ 967 WATR 38 HOH OT 85 -8.34000000e-01 15.9994 0
+ 968 WATR 38 HOH HT 84 4.17000000e-01 1.008 0
+ 969 WATR 38 HOH HT 84 4.17000000e-01 1.008 0
+ 970 WATR 39 HOH OT 85 -8.34000000e-01 15.9994 0
+ 971 WATR 39 HOH HT 84 4.17000000e-01 1.008 0
+ 972 WATR 39 HOH HT 84 4.17000000e-01 1.008 0
+ 973 WATR 40 HOH OT 85 -8.34000000e-01 15.9994 0
+ 974 WATR 40 HOH HT 84 4.17000000e-01 1.008 0
+ 975 WATR 40 HOH HT 84 4.17000000e-01 1.008 0
+ 976 WATR 41 HOH OT 85 -8.34000000e-01 15.9994 0
+ 977 WATR 41 HOH HT 84 4.17000000e-01 1.008 0
+ 978 WATR 41 HOH HT 84 4.17000000e-01 1.008 0
+ 979 WATR 42 HOH OT 85 -8.34000000e-01 15.9994 0
+ 980 WATR 42 HOH HT 84 4.17000000e-01 1.008 0
+ 981 WATR 42 HOH HT 84 4.17000000e-01 1.008 0
+ 982 WATR 43 HOH OT 85 -8.34000000e-01 15.9994 0
+ 983 WATR 43 HOH HT 84 4.17000000e-01 1.008 0
+ 984 WATR 43 HOH HT 84 4.17000000e-01 1.008 0
+ 985 WATR 44 HOH OT 85 -8.34000000e-01 15.9994 0
+ 986 WATR 44 HOH HT 84 4.17000000e-01 1.008 0
+ 987 WATR 44 HOH HT 84 4.17000000e-01 1.008 0
+ 988 WATR 45 HOH OT 85 -8.34000000e-01 15.9994 0
+ 989 WATR 45 HOH HT 84 4.17000000e-01 1.008 0
+ 990 WATR 45 HOH HT 84 4.17000000e-01 1.008 0
+ 991 WATR 46 HOH OT 85 -8.34000000e-01 15.9994 0
+ 992 WATR 46 HOH HT 84 4.17000000e-01 1.008 0
+ 993 WATR 46 HOH HT 84 4.17000000e-01 1.008 0
+ 994 WATR 47 HOH OT 85 -8.34000000e-01 15.9994 0
+ 995 WATR 47 HOH HT 84 4.17000000e-01 1.008 0
+ 996 WATR 47 HOH HT 84 4.17000000e-01 1.008 0
+ 997 WATR 48 HOH OT 85 -8.34000000e-01 15.9994 0
+ 998 WATR 48 HOH HT 84 4.17000000e-01 1.008 0
+ 999 WATR 48 HOH HT 84 4.17000000e-01 1.008 0
+ 1000 WATR 49 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1001 WATR 49 HOH HT 84 4.17000000e-01 1.008 0
+ 1002 WATR 49 HOH HT 84 4.17000000e-01 1.008 0
+ 1003 WATR 50 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1004 WATR 50 HOH HT 84 4.17000000e-01 1.008 0
+ 1005 WATR 50 HOH HT 84 4.17000000e-01 1.008 0
+ 1006 WATR 51 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1007 WATR 51 HOH HT 84 4.17000000e-01 1.008 0
+ 1008 WATR 51 HOH HT 84 4.17000000e-01 1.008 0
+ 1009 WATR 52 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1010 WATR 52 HOH HT 84 4.17000000e-01 1.008 0
+ 1011 WATR 52 HOH HT 84 4.17000000e-01 1.008 0
+ 1012 WATR 53 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1013 WATR 53 HOH HT 84 4.17000000e-01 1.008 0
+ 1014 WATR 53 HOH HT 84 4.17000000e-01 1.008 0
+ 1015 WATR 54 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1016 WATR 54 HOH HT 84 4.17000000e-01 1.008 0
+ 1017 WATR 54 HOH HT 84 4.17000000e-01 1.008 0
+ 1018 WATR 55 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1019 WATR 55 HOH HT 84 4.17000000e-01 1.008 0
+ 1020 WATR 55 HOH HT 84 4.17000000e-01 1.008 0
+ 1021 WATR 56 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1022 WATR 56 HOH HT 84 4.17000000e-01 1.008 0
+ 1023 WATR 56 HOH HT 84 4.17000000e-01 1.008 0
+ 1024 WATR 57 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1025 WATR 57 HOH HT 84 4.17000000e-01 1.008 0
+ 1026 WATR 57 HOH HT 84 4.17000000e-01 1.008 0
+ 1027 WATR 58 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1028 WATR 58 HOH HT 84 4.17000000e-01 1.008 0
+ 1029 WATR 58 HOH HT 84 4.17000000e-01 1.008 0
+ 1030 WATR 59 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1031 WATR 59 HOH HT 84 4.17000000e-01 1.008 0
+ 1032 WATR 59 HOH HT 84 4.17000000e-01 1.008 0
+ 1033 WATR 60 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1034 WATR 60 HOH HT 84 4.17000000e-01 1.008 0
+ 1035 WATR 60 HOH HT 84 4.17000000e-01 1.008 0
+ 1036 WATR 61 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1037 WATR 61 HOH HT 84 4.17000000e-01 1.008 0
+ 1038 WATR 61 HOH HT 84 4.17000000e-01 1.008 0
+ 1039 WATR 62 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1040 WATR 62 HOH HT 84 4.17000000e-01 1.008 0
+ 1041 WATR 62 HOH HT 84 4.17000000e-01 1.008 0
+ 1042 WATR 63 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1043 WATR 63 HOH HT 84 4.17000000e-01 1.008 0
+ 1044 WATR 63 HOH HT 84 4.17000000e-01 1.008 0
+ 1045 WATR 64 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1046 WATR 64 HOH HT 84 4.17000000e-01 1.008 0
+ 1047 WATR 64 HOH HT 84 4.17000000e-01 1.008 0
+ 1048 WATR 65 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1049 WATR 65 HOH HT 84 4.17000000e-01 1.008 0
+ 1050 WATR 65 HOH HT 84 4.17000000e-01 1.008 0
+ 1051 WATR 66 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1053 WATR 66 HOH HT 84 4.17000000e-01 1.008 0
+ 1054 WATR 67 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1055 WATR 67 HOH HT 84 4.17000000e-01 1.008 0
+ 1056 WATR 67 HOH HT 84 4.17000000e-01 1.008 0
+ 1057 WATR 68 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1059 WATR 68 HOH HT 84 4.17000000e-01 1.008 0
+ 1060 WATR 69 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1061 WATR 69 HOH HT 84 4.17000000e-01 1.008 0
+ 1062 WATR 69 HOH HT 84 4.17000000e-01 1.008 0
+ 1063 WATR 70 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1065 WATR 70 HOH HT 84 4.17000000e-01 1.008 0
+ 1066 WATR 71 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1068 WATR 71 HOH HT 84 4.17000000e-01 1.008 0
+ 1069 WATR 72 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1071 WATR 72 HOH HT 84 4.17000000e-01 1.008 0
+ 1072 WATR 73 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1074 WATR 73 HOH HT 84 4.17000000e-01 1.008 0
+ 1075 WATR 74 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1077 WATR 74 HOH HT 84 4.17000000e-01 1.008 0
+ 1078 WATR 75 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1080 WATR 75 HOH HT 84 4.17000000e-01 1.008 0
+ 1081 WATR 76 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1083 WATR 76 HOH HT 84 4.17000000e-01 1.008 0
+ 1084 WATR 77 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1086 WATR 77 HOH HT 84 4.17000000e-01 1.008 0
+ 1087 WATR 78 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1089 WATR 78 HOH HT 84 4.17000000e-01 1.008 0
+ 1090 WATR 79 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1092 WATR 79 HOH HT 84 4.17000000e-01 1.008 0
+ 1093 WATR 80 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1095 WATR 80 HOH HT 84 4.17000000e-01 1.008 0
+ 1096 WATR 81 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1098 WATR 81 HOH HT 84 4.17000000e-01 1.008 0
+ 1099 WATR 82 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1100 WATR 82 HOH HT 84 4.17000000e-01 1.008 0
+ 1101 WATR 82 HOH HT 84 4.17000000e-01 1.008 0
+ 1102 WATR 83 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1104 WATR 83 HOH HT 84 4.17000000e-01 1.008 0
+ 1105 WATR 84 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1107 WATR 84 HOH HT 84 4.17000000e-01 1.008 0
+ 1108 WATR 85 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1109 WATR 85 HOH HT 84 4.17000000e-01 1.008 0
+ 1110 WATR 85 HOH HT 84 4.17000000e-01 1.008 0
+ 1111 WATR 86 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1113 WATR 86 HOH HT 84 4.17000000e-01 1.008 0
+ 1114 WATR 87 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1116 WATR 87 HOH HT 84 4.17000000e-01 1.008 0
+ 1117 WATR 88 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1118 WATR 88 HOH HT 84 4.17000000e-01 1.008 0
+ 1119 WATR 88 HOH HT 84 4.17000000e-01 1.008 0
+ 1120 WATR 89 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1123 WATR 90 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1125 WATR 90 HOH HT 84 4.17000000e-01 1.008 0
+ 1126 WATR 91 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1127 WATR 91 HOH HT 84 4.17000000e-01 1.008 0
+ 1128 WATR 91 HOH HT 84 4.17000000e-01 1.008 0
+ 1129 WATR 92 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1130 WATR 92 HOH HT 84 4.17000000e-01 1.008 0
+ 1131 WATR 92 HOH HT 84 4.17000000e-01 1.008 0
+ 1132 WATR 93 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1134 WATR 93 HOH HT 84 4.17000000e-01 1.008 0
+ 1135 WATR 94 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1137 WATR 94 HOH HT 84 4.17000000e-01 1.008 0
+ 1138 WATR 95 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1139 WATR 95 HOH HT 84 4.17000000e-01 1.008 0
+ 1140 WATR 95 HOH HT 84 4.17000000e-01 1.008 0
+ 1141 WATR 96 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1142 WATR 96 HOH HT 84 4.17000000e-01 1.008 0
+ 1143 WATR 96 HOH HT 84 4.17000000e-01 1.008 0
+ 1144 WATR 97 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1146 WATR 97 HOH HT 84 4.17000000e-01 1.008 0
+ 1147 WATR 98 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1149 WATR 98 HOH HT 84 4.17000000e-01 1.008 0
+ 1150 WATR 99 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1151 WATR 99 HOH HT 84 4.17000000e-01 1.008 0
+ 1152 WATR 99 HOH HT 84 4.17000000e-01 1.008 0
+ 1153 WATR 100 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1154 WATR 100 HOH HT 84 4.17000000e-01 1.008 0
+ 1155 WATR 100 HOH HT 84 4.17000000e-01 1.008 0
+ 1156 WATR 101 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1157 WATR 101 HOH HT 84 4.17000000e-01 1.008 0
+ 1158 WATR 101 HOH HT 84 4.17000000e-01 1.008 0
+ 1159 WATR 102 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1160 WATR 102 HOH HT 84 4.17000000e-01 1.008 0
+ 1161 WATR 102 HOH HT 84 4.17000000e-01 1.008 0
+ 1162 WATR 103 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1164 WATR 103 HOH HT 84 4.17000000e-01 1.008 0
+ 1165 WATR 104 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1166 WATR 104 HOH HT 84 4.17000000e-01 1.008 0
+ 1167 WATR 104 HOH HT 84 4.17000000e-01 1.008 0
+ 1168 WATR 105 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1169 WATR 105 HOH HT 84 4.17000000e-01 1.008 0
+ 1170 WATR 105 HOH HT 84 4.17000000e-01 1.008 0
+ 1171 WATR 106 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1172 WATR 106 HOH HT 84 4.17000000e-01 1.008 0
+ 1173 WATR 106 HOH HT 84 4.17000000e-01 1.008 0
+ 1174 WATR 107 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1175 WATR 107 HOH HT 84 4.17000000e-01 1.008 0
+ 1176 WATR 107 HOH HT 84 4.17000000e-01 1.008 0
+ 1177 WATR 108 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1178 WATR 108 HOH HT 84 4.17000000e-01 1.008 0
+ 1179 WATR 108 HOH HT 84 4.17000000e-01 1.008 0
+ 1180 WATR 109 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1181 WATR 109 HOH HT 84 4.17000000e-01 1.008 0
+ 1182 WATR 109 HOH HT 84 4.17000000e-01 1.008 0
+ 1183 WATR 110 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1185 WATR 110 HOH HT 84 4.17000000e-01 1.008 0
+ 1186 WATR 111 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1187 WATR 111 HOH HT 84 4.17000000e-01 1.008 0
+ 1188 WATR 111 HOH HT 84 4.17000000e-01 1.008 0
+ 1189 WATR 112 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1190 WATR 112 HOH HT 84 4.17000000e-01 1.008 0
+ 1191 WATR 112 HOH HT 84 4.17000000e-01 1.008 0
+ 1192 WATR 113 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1193 WATR 113 HOH HT 84 4.17000000e-01 1.008 0
+ 1194 WATR 113 HOH HT 84 4.17000000e-01 1.008 0
+ 1195 WATR 114 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1196 WATR 114 HOH HT 84 4.17000000e-01 1.008 0
+ 1197 WATR 114 HOH HT 84 4.17000000e-01 1.008 0
+ 1198 WATR 115 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1199 WATR 115 HOH HT 84 4.17000000e-01 1.008 0
+ 1200 WATR 115 HOH HT 84 4.17000000e-01 1.008 0
+ 1201 WATR 116 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1202 WATR 116 HOH HT 84 4.17000000e-01 1.008 0
+ 1203 WATR 116 HOH HT 84 4.17000000e-01 1.008 0
+ 1204 WATR 117 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1206 WATR 117 HOH HT 84 4.17000000e-01 1.008 0
+ 1207 WATR 118 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1208 WATR 118 HOH HT 84 4.17000000e-01 1.008 0
+ 1209 WATR 118 HOH HT 84 4.17000000e-01 1.008 0
+ 1210 WATR 119 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1211 WATR 119 HOH HT 84 4.17000000e-01 1.008 0
+ 1212 WATR 119 HOH HT 84 4.17000000e-01 1.008 0
+ 1213 WATR 120 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1214 WATR 120 HOH HT 84 4.17000000e-01 1.008 0
+ 1215 WATR 120 HOH HT 84 4.17000000e-01 1.008 0
+ 1216 WATR 121 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1217 WATR 121 HOH HT 84 4.17000000e-01 1.008 0
+ 1218 WATR 121 HOH HT 84 4.17000000e-01 1.008 0
+ 1219 WATR 122 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1221 WATR 122 HOH HT 84 4.17000000e-01 1.008 0
+ 1222 WATR 123 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1223 WATR 123 HOH HT 84 4.17000000e-01 1.008 0
+ 1224 WATR 123 HOH HT 84 4.17000000e-01 1.008 0
+ 1225 WATR 124 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1226 WATR 124 HOH HT 84 4.17000000e-01 1.008 0
+ 1227 WATR 124 HOH HT 84 4.17000000e-01 1.008 0
+ 1228 WATR 125 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1229 WATR 125 HOH HT 84 4.17000000e-01 1.008 0
+ 1230 WATR 125 HOH HT 84 4.17000000e-01 1.008 0
+ 1231 WATR 126 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1232 WATR 126 HOH HT 84 4.17000000e-01 1.008 0
+ 1233 WATR 126 HOH HT 84 4.17000000e-01 1.008 0
+ 1234 WATR 127 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1235 WATR 127 HOH HT 84 4.17000000e-01 1.008 0
+ 1236 WATR 127 HOH HT 84 4.17000000e-01 1.008 0
+ 1237 WATR 128 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1238 WATR 128 HOH HT 84 4.17000000e-01 1.008 0
+ 1239 WATR 128 HOH HT 84 4.17000000e-01 1.008 0
+ 1240 WATR 129 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1241 WATR 129 HOH HT 84 4.17000000e-01 1.008 0
+ 1242 WATR 129 HOH HT 84 4.17000000e-01 1.008 0
+ 1243 WATR 130 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1245 WATR 130 HOH HT 84 4.17000000e-01 1.008 0
+ 1246 WATR 131 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1247 WATR 131 HOH HT 84 4.17000000e-01 1.008 0
+ 1248 WATR 131 HOH HT 84 4.17000000e-01 1.008 0
+ 1249 WATR 132 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1250 WATR 132 HOH HT 84 4.17000000e-01 1.008 0
+ 1251 WATR 132 HOH HT 84 4.17000000e-01 1.008 0
+ 1252 WATR 133 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1253 WATR 133 HOH HT 84 4.17000000e-01 1.008 0
+ 1254 WATR 133 HOH HT 84 4.17000000e-01 1.008 0
+ 1255 WATR 134 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1256 WATR 134 HOH HT 84 4.17000000e-01 1.008 0
+ 1257 WATR 134 HOH HT 84 4.17000000e-01 1.008 0
+ 1258 WATR 135 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1259 WATR 135 HOH HT 84 4.17000000e-01 1.008 0
+ 1260 WATR 135 HOH HT 84 4.17000000e-01 1.008 0
+ 1261 WATR 136 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1263 WATR 136 HOH HT 84 4.17000000e-01 1.008 0
+ 1264 WATR 137 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1266 WATR 137 HOH HT 84 4.17000000e-01 1.008 0
+ 1267 WATR 138 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1269 WATR 138 HOH HT 84 4.17000000e-01 1.008 0
+ 1270 WATR 139 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1272 WATR 139 HOH HT 84 4.17000000e-01 1.008 0
+ 1273 WATR 140 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1275 WATR 140 HOH HT 84 4.17000000e-01 1.008 0
+ 1276 WATR 141 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1278 WATR 141 HOH HT 84 4.17000000e-01 1.008 0
+ 1279 WATR 142 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1281 WATR 142 HOH HT 84 4.17000000e-01 1.008 0
+ 1282 WATR 143 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1284 WATR 143 HOH HT 84 4.17000000e-01 1.008 0
+ 1285 WATR 144 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1287 WATR 144 HOH HT 84 4.17000000e-01 1.008 0
+ 1288 WATR 145 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1290 WATR 145 HOH HT 84 4.17000000e-01 1.008 0
+ 1291 WATR 146 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1293 WATR 146 HOH HT 84 4.17000000e-01 1.008 0
+ 1294 WATR 147 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1296 WATR 147 HOH HT 84 4.17000000e-01 1.008 0
+ 1297 WATR 148 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1299 WATR 148 HOH HT 84 4.17000000e-01 1.008 0
+ 1300 WATR 149 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1301 WATR 149 HOH HT 84 4.17000000e-01 1.008 0
+ 1302 WATR 149 HOH HT 84 4.17000000e-01 1.008 0
+ 1303 WATR 150 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1305 WATR 150 HOH HT 84 4.17000000e-01 1.008 0
+ 1306 WATR 151 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1307 WATR 151 HOH HT 84 4.17000000e-01 1.008 0
+ 1308 WATR 151 HOH HT 84 4.17000000e-01 1.008 0
+ 1309 WATR 152 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1310 WATR 152 HOH HT 84 4.17000000e-01 1.008 0
+ 1311 WATR 152 HOH HT 84 4.17000000e-01 1.008 0
+ 1312 WATR 153 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1313 WATR 153 HOH HT 84 4.17000000e-01 1.008 0
+ 1314 WATR 153 HOH HT 84 4.17000000e-01 1.008 0
+ 1315 WATR 154 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1316 WATR 154 HOH HT 84 4.17000000e-01 1.008 0
+ 1317 WATR 154 HOH HT 84 4.17000000e-01 1.008 0
+ 1318 WATR 155 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1319 WATR 155 HOH HT 84 4.17000000e-01 1.008 0
+ 1320 WATR 155 HOH HT 84 4.17000000e-01 1.008 0
+ 1321 WATR 156 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1322 WATR 156 HOH HT 84 4.17000000e-01 1.008 0
+ 1323 WATR 156 HOH HT 84 4.17000000e-01 1.008 0
+ 1324 WATR 157 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1325 WATR 157 HOH HT 84 4.17000000e-01 1.008 0
+ 1326 WATR 157 HOH HT 84 4.17000000e-01 1.008 0
+ 1327 WATR 158 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1328 WATR 158 HOH HT 84 4.17000000e-01 1.008 0
+ 1329 WATR 158 HOH HT 84 4.17000000e-01 1.008 0
+ 1330 WATR 159 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1331 WATR 159 HOH HT 84 4.17000000e-01 1.008 0
+ 1332 WATR 159 HOH HT 84 4.17000000e-01 1.008 0
+ 1333 WATR 160 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1334 WATR 160 HOH HT 84 4.17000000e-01 1.008 0
+ 1335 WATR 160 HOH HT 84 4.17000000e-01 1.008 0
+ 1336 WATR 161 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1337 WATR 161 HOH HT 84 4.17000000e-01 1.008 0
+ 1338 WATR 161 HOH HT 84 4.17000000e-01 1.008 0
+ 1339 WATR 162 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1340 WATR 162 HOH HT 84 4.17000000e-01 1.008 0
+ 1341 WATR 162 HOH HT 84 4.17000000e-01 1.008 0
+ 1342 WATR 163 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1343 WATR 163 HOH HT 84 4.17000000e-01 1.008 0
+ 1344 WATR 163 HOH HT 84 4.17000000e-01 1.008 0
+ 1345 WATR 164 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1346 WATR 164 HOH HT 84 4.17000000e-01 1.008 0
+ 1347 WATR 164 HOH HT 84 4.17000000e-01 1.008 0
+ 1348 WATR 165 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1349 WATR 165 HOH HT 84 4.17000000e-01 1.008 0
+ 1350 WATR 165 HOH HT 84 4.17000000e-01 1.008 0
+ 1351 WATR 166 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1352 WATR 166 HOH HT 84 4.17000000e-01 1.008 0
+ 1353 WATR 166 HOH HT 84 4.17000000e-01 1.008 0
+ 1354 WATR 167 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1355 WATR 167 HOH HT 84 4.17000000e-01 1.008 0
+ 1356 WATR 167 HOH HT 84 4.17000000e-01 1.008 0
+ 1357 WATR 168 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1360 WATR 169 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1361 WATR 169 HOH HT 84 4.17000000e-01 1.008 0
+ 1362 WATR 169 HOH HT 84 4.17000000e-01 1.008 0
+ 1363 WATR 170 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1369 WATR 172 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1372 WATR 173 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1375 WATR 174 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1378 WATR 175 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1380 WATR 175 HOH HT 84 4.17000000e-01 1.008 0
+ 1381 WATR 176 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1383 WATR 176 HOH HT 84 4.17000000e-01 1.008 0
+ 1384 WATR 177 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1389 WATR 178 HOH HT 84 4.17000000e-01 1.008 0
+ 1390 WATR 179 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1392 WATR 179 HOH HT 84 4.17000000e-01 1.008 0
+ 1393 WATR 180 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1396 WATR 181 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1398 WATR 181 HOH HT 84 4.17000000e-01 1.008 0
+ 1399 WATR 182 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1400 WATR 182 HOH HT 84 4.17000000e-01 1.008 0
+ 1401 WATR 182 HOH HT 84 4.17000000e-01 1.008 0
+ 1402 WATR 183 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1407 WATR 184 HOH HT 84 4.17000000e-01 1.008 0
+ 1408 WATR 185 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1410 WATR 185 HOH HT 84 4.17000000e-01 1.008 0
+ 1411 WATR 186 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1413 WATR 186 HOH HT 84 4.17000000e-01 1.008 0
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+ 1419 WATR 188 HOH HT 84 4.17000000e-01 1.008 0
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+ 1428 WATR 191 HOH HT 84 4.17000000e-01 1.008 0
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+ 1431 WATR 192 HOH HT 84 4.17000000e-01 1.008 0
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+ 1434 WATR 193 HOH HT 84 4.17000000e-01 1.008 0
+ 1435 WATR 194 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1437 WATR 194 HOH HT 84 4.17000000e-01 1.008 0
+ 1438 WATR 195 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1443 WATR 196 HOH HT 84 4.17000000e-01 1.008 0
+ 1444 WATR 197 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1446 WATR 197 HOH HT 84 4.17000000e-01 1.008 0
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+ 1449 WATR 198 HOH HT 84 4.17000000e-01 1.008 0
+ 1450 WATR 199 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1452 WATR 199 HOH HT 84 4.17000000e-01 1.008 0
+ 1453 WATR 200 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1455 WATR 200 HOH HT 84 4.17000000e-01 1.008 0
+ 1456 WATR 201 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1458 WATR 201 HOH HT 84 4.17000000e-01 1.008 0
+ 1459 WATR 202 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1465 WATR 204 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1467 WATR 204 HOH HT 84 4.17000000e-01 1.008 0
+ 1468 WATR 205 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1470 WATR 205 HOH HT 84 4.17000000e-01 1.008 0
+ 1471 WATR 206 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1473 WATR 206 HOH HT 84 4.17000000e-01 1.008 0
+ 1474 WATR 207 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1477 WATR 208 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1479 WATR 208 HOH HT 84 4.17000000e-01 1.008 0
+ 1480 WATR 209 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1482 WATR 209 HOH HT 84 4.17000000e-01 1.008 0
+ 1483 WATR 210 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1485 WATR 210 HOH HT 84 4.17000000e-01 1.008 0
+ 1486 WATR 211 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1488 WATR 211 HOH HT 84 4.17000000e-01 1.008 0
+ 1489 WATR 212 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1491 WATR 212 HOH HT 84 4.17000000e-01 1.008 0
+ 1492 WATR 213 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1494 WATR 213 HOH HT 84 4.17000000e-01 1.008 0
+ 1495 WATR 214 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1497 WATR 214 HOH HT 84 4.17000000e-01 1.008 0
+ 1498 WATR 215 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1499 WATR 215 HOH HT 84 4.17000000e-01 1.008 0
+ 1500 WATR 215 HOH HT 84 4.17000000e-01 1.008 0
+ 1501 WATR 216 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1502 WATR 216 HOH HT 84 4.17000000e-01 1.008 0
+ 1503 WATR 216 HOH HT 84 4.17000000e-01 1.008 0
+ 1504 WATR 217 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1506 WATR 217 HOH HT 84 4.17000000e-01 1.008 0
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+ 1509 WATR 218 HOH HT 84 4.17000000e-01 1.008 0
+ 1510 WATR 219 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1512 WATR 219 HOH HT 84 4.17000000e-01 1.008 0
+ 1513 WATR 220 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1515 WATR 220 HOH HT 84 4.17000000e-01 1.008 0
+ 1516 WATR 221 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1518 WATR 221 HOH HT 84 4.17000000e-01 1.008 0
+ 1519 WATR 222 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1521 WATR 222 HOH HT 84 4.17000000e-01 1.008 0
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+ 1524 WATR 223 HOH HT 84 4.17000000e-01 1.008 0
+ 1525 WATR 224 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1527 WATR 224 HOH HT 84 4.17000000e-01 1.008 0
+ 1528 SALT 1 ION SOD 87 1.00000000e+00 22.9897 0
+ 1529 WATR 225 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1530 WATR 225 HOH HT 84 4.17000000e-01 1.008 0
+ 1531 WATR 225 HOH HT 84 4.17000000e-01 1.008 0
+ 1532 WATR 226 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1534 WATR 226 HOH HT 84 4.17000000e-01 1.008 0
+ 1535 WATR 227 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1537 WATR 227 HOH HT 84 4.17000000e-01 1.008 0
+ 1538 WATR 228 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1540 WATR 228 HOH HT 84 4.17000000e-01 1.008 0
+ 1541 WATR 229 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1543 WATR 229 HOH HT 84 4.17000000e-01 1.008 0
+ 1544 WATR 230 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1546 WATR 230 HOH HT 84 4.17000000e-01 1.008 0
+ 1547 WATR 231 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1549 WATR 231 HOH HT 84 4.17000000e-01 1.008 0
+ 1550 WATR 232 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1552 WATR 232 HOH HT 84 4.17000000e-01 1.008 0
+ 1553 WATR 233 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1555 WATR 233 HOH HT 84 4.17000000e-01 1.008 0
+ 1556 WATR 234 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1558 WATR 234 HOH HT 84 4.17000000e-01 1.008 0
+ 1559 WATR 235 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1561 WATR 235 HOH HT 84 4.17000000e-01 1.008 0
+ 1562 WATR 236 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1564 WATR 236 HOH HT 84 4.17000000e-01 1.008 0
+ 1565 WATR 237 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1567 WATR 237 HOH HT 84 4.17000000e-01 1.008 0
+ 1568 WATR 238 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1570 WATR 238 HOH HT 84 4.17000000e-01 1.008 0
+ 1571 WATR 239 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1574 WATR 240 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1577 WATR 241 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1579 WATR 241 HOH HT 84 4.17000000e-01 1.008 0
+ 1580 WATR 242 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1582 WATR 242 HOH HT 84 4.17000000e-01 1.008 0
+ 1583 WATR 243 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1585 WATR 243 HOH HT 84 4.17000000e-01 1.008 0
+ 1586 WATR 244 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1588 WATR 244 HOH HT 84 4.17000000e-01 1.008 0
+ 1589 WATR 245 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1592 WATR 246 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1594 WATR 246 HOH HT 84 4.17000000e-01 1.008 0
+ 1595 WATR 247 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1597 WATR 247 HOH HT 84 4.17000000e-01 1.008 0
+ 1598 WATR 248 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1600 WATR 248 HOH HT 84 4.17000000e-01 1.008 0
+ 1601 WATR 249 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1603 WATR 249 HOH HT 84 4.17000000e-01 1.008 0
+ 1604 WATR 250 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1606 WATR 250 HOH HT 84 4.17000000e-01 1.008 0
+ 1607 WATR 251 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1609 WATR 251 HOH HT 84 4.17000000e-01 1.008 0
+ 1610 WATR 252 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1612 WATR 252 HOH HT 84 4.17000000e-01 1.008 0
+ 1613 WATR 253 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1615 WATR 253 HOH HT 84 4.17000000e-01 1.008 0
+ 1616 WATR 254 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1618 WATR 254 HOH HT 84 4.17000000e-01 1.008 0
+ 1619 WATR 255 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1621 WATR 255 HOH HT 84 4.17000000e-01 1.008 0
+ 1622 WATR 256 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1624 WATR 256 HOH HT 84 4.17000000e-01 1.008 0
+ 1625 WATR 257 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1627 WATR 257 HOH HT 84 4.17000000e-01 1.008 0
+ 1628 WATR 258 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1630 WATR 258 HOH HT 84 4.17000000e-01 1.008 0
+ 1631 WATR 259 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1633 WATR 259 HOH HT 84 4.17000000e-01 1.008 0
+ 1634 WATR 260 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1636 WATR 260 HOH HT 84 4.17000000e-01 1.008 0
+ 1637 WATR 261 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1639 WATR 261 HOH HT 84 4.17000000e-01 1.008 0
+ 1640 WATR 262 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1642 WATR 262 HOH HT 84 4.17000000e-01 1.008 0
+ 1643 WATR 263 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1645 WATR 263 HOH HT 84 4.17000000e-01 1.008 0
+ 1646 WATR 264 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1648 WATR 264 HOH HT 84 4.17000000e-01 1.008 0
+ 1649 WATR 265 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1651 WATR 265 HOH HT 84 4.17000000e-01 1.008 0
+ 1652 WATR 266 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1654 WATR 266 HOH HT 84 4.17000000e-01 1.008 0
+ 1655 WATR 267 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1657 WATR 267 HOH HT 84 4.17000000e-01 1.008 0
+ 1658 WATR 268 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1660 WATR 268 HOH HT 84 4.17000000e-01 1.008 0
+ 1661 WATR 269 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1663 WATR 269 HOH HT 84 4.17000000e-01 1.008 0
+ 1664 WATR 270 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1666 WATR 270 HOH HT 84 4.17000000e-01 1.008 0
+ 1667 WATR 271 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1669 WATR 271 HOH HT 84 4.17000000e-01 1.008 0
+ 1670 WATR 272 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1671 WATR 272 HOH HT 84 4.17000000e-01 1.008 0
+ 1672 WATR 272 HOH HT 84 4.17000000e-01 1.008 0
+ 1673 WATR 273 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 1675 WATR 273 HOH HT 84 4.17000000e-01 1.008 0
+ 1676 WATR 274 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1677 WATR 274 HOH HT 84 4.17000000e-01 1.008 0
+ 1678 WATR 274 HOH HT 84 4.17000000e-01 1.008 0
+ 1679 WATR 275 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1680 WATR 275 HOH HT 84 4.17000000e-01 1.008 0
+ 1681 WATR 275 HOH HT 84 4.17000000e-01 1.008 0
+ 1682 WATR 276 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1683 WATR 276 HOH HT 84 4.17000000e-01 1.008 0
+ 1684 WATR 276 HOH HT 84 4.17000000e-01 1.008 0
+ 1685 WATR 277 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1686 WATR 277 HOH HT 84 4.17000000e-01 1.008 0
+ 1687 WATR 277 HOH HT 84 4.17000000e-01 1.008 0
+ 1688 WATR 278 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1689 WATR 278 HOH HT 84 4.17000000e-01 1.008 0
+ 1690 WATR 278 HOH HT 84 4.17000000e-01 1.008 0
+ 1691 WATR 279 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1692 WATR 279 HOH HT 84 4.17000000e-01 1.008 0
+ 1693 WATR 279 HOH HT 84 4.17000000e-01 1.008 0
+ 1694 WATR 280 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1695 WATR 280 HOH HT 84 4.17000000e-01 1.008 0
+ 1696 WATR 280 HOH HT 84 4.17000000e-01 1.008 0
+ 1697 WATR 281 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1698 WATR 281 HOH HT 84 4.17000000e-01 1.008 0
+ 1699 WATR 281 HOH HT 84 4.17000000e-01 1.008 0
+ 1700 WATR 282 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1701 WATR 282 HOH HT 84 4.17000000e-01 1.008 0
+ 1702 WATR 282 HOH HT 84 4.17000000e-01 1.008 0
+ 1703 WATR 283 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1704 WATR 283 HOH HT 84 4.17000000e-01 1.008 0
+ 1705 WATR 283 HOH HT 84 4.17000000e-01 1.008 0
+ 1706 WATR 284 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1707 WATR 284 HOH HT 84 4.17000000e-01 1.008 0
+ 1708 WATR 284 HOH HT 84 4.17000000e-01 1.008 0
+ 1709 WATR 285 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1710 WATR 285 HOH HT 84 4.17000000e-01 1.008 0
+ 1711 WATR 285 HOH HT 84 4.17000000e-01 1.008 0
+ 1712 WATR 286 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1713 WATR 286 HOH HT 84 4.17000000e-01 1.008 0
+ 1714 WATR 286 HOH HT 84 4.17000000e-01 1.008 0
+ 1715 WATR 287 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1716 WATR 287 HOH HT 84 4.17000000e-01 1.008 0
+ 1717 WATR 287 HOH HT 84 4.17000000e-01 1.008 0
+ 1718 WATR 288 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1719 WATR 288 HOH HT 84 4.17000000e-01 1.008 0
+ 1720 WATR 288 HOH HT 84 4.17000000e-01 1.008 0
+ 1721 WATR 289 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1722 WATR 289 HOH HT 84 4.17000000e-01 1.008 0
+ 1723 WATR 289 HOH HT 84 4.17000000e-01 1.008 0
+ 1724 WATR 290 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1725 WATR 290 HOH HT 84 4.17000000e-01 1.008 0
+ 1726 WATR 290 HOH HT 84 4.17000000e-01 1.008 0
+ 1727 WATR 291 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1728 WATR 291 HOH HT 84 4.17000000e-01 1.008 0
+ 1729 WATR 291 HOH HT 84 4.17000000e-01 1.008 0
+ 1730 WATR 292 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1731 WATR 292 HOH HT 84 4.17000000e-01 1.008 0
+ 1732 WATR 292 HOH HT 84 4.17000000e-01 1.008 0
+ 1733 WATR 293 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1734 WATR 293 HOH HT 84 4.17000000e-01 1.008 0
+ 1735 WATR 293 HOH HT 84 4.17000000e-01 1.008 0
+ 1736 WATR 294 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1737 WATR 294 HOH HT 84 4.17000000e-01 1.008 0
+ 1738 WATR 294 HOH HT 84 4.17000000e-01 1.008 0
+ 1739 WATR 295 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1740 WATR 295 HOH HT 84 4.17000000e-01 1.008 0
+ 1741 WATR 295 HOH HT 84 4.17000000e-01 1.008 0
+ 1742 WATR 296 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1743 WATR 296 HOH HT 84 4.17000000e-01 1.008 0
+ 1744 WATR 296 HOH HT 84 4.17000000e-01 1.008 0
+ 1745 WATR 297 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1746 WATR 297 HOH HT 84 4.17000000e-01 1.008 0
+ 1747 WATR 297 HOH HT 84 4.17000000e-01 1.008 0
+ 1748 WATR 298 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1749 WATR 298 HOH HT 84 4.17000000e-01 1.008 0
+ 1750 WATR 298 HOH HT 84 4.17000000e-01 1.008 0
+ 1751 WATR 299 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1752 WATR 299 HOH HT 84 4.17000000e-01 1.008 0
+ 1753 WATR 299 HOH HT 84 4.17000000e-01 1.008 0
+ 1754 WATR 300 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1755 WATR 300 HOH HT 84 4.17000000e-01 1.008 0
+ 1756 WATR 300 HOH HT 84 4.17000000e-01 1.008 0
+ 1757 WATR 301 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1758 WATR 301 HOH HT 84 4.17000000e-01 1.008 0
+ 1759 WATR 301 HOH HT 84 4.17000000e-01 1.008 0
+ 1760 WATR 302 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1761 WATR 302 HOH HT 84 4.17000000e-01 1.008 0
+ 1762 WATR 302 HOH HT 84 4.17000000e-01 1.008 0
+ 1763 WATR 303 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1764 WATR 303 HOH HT 84 4.17000000e-01 1.008 0
+ 1765 WATR 303 HOH HT 84 4.17000000e-01 1.008 0
+ 1766 WATR 304 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1767 WATR 304 HOH HT 84 4.17000000e-01 1.008 0
+ 1768 WATR 304 HOH HT 84 4.17000000e-01 1.008 0
+ 1769 WATR 305 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1770 WATR 305 HOH HT 84 4.17000000e-01 1.008 0
+ 1771 WATR 305 HOH HT 84 4.17000000e-01 1.008 0
+ 1772 WATR 306 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1773 WATR 306 HOH HT 84 4.17000000e-01 1.008 0
+ 1774 WATR 306 HOH HT 84 4.17000000e-01 1.008 0
+ 1775 WATR 307 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1776 WATR 307 HOH HT 84 4.17000000e-01 1.008 0
+ 1777 WATR 307 HOH HT 84 4.17000000e-01 1.008 0
+ 1778 WATR 308 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1779 WATR 308 HOH HT 84 4.17000000e-01 1.008 0
+ 1780 WATR 308 HOH HT 84 4.17000000e-01 1.008 0
+ 1781 WATR 309 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1782 WATR 309 HOH HT 84 4.17000000e-01 1.008 0
+ 1783 WATR 309 HOH HT 84 4.17000000e-01 1.008 0
+ 1784 WATR 310 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1785 WATR 310 HOH HT 84 4.17000000e-01 1.008 0
+ 1786 WATR 310 HOH HT 84 4.17000000e-01 1.008 0
+ 1787 WATR 311 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1788 WATR 311 HOH HT 84 4.17000000e-01 1.008 0
+ 1789 WATR 311 HOH HT 84 4.17000000e-01 1.008 0
+ 1790 WATR 312 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1791 WATR 312 HOH HT 84 4.17000000e-01 1.008 0
+ 1792 WATR 312 HOH HT 84 4.17000000e-01 1.008 0
+ 1793 WATR 313 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1794 WATR 313 HOH HT 84 4.17000000e-01 1.008 0
+ 1795 WATR 313 HOH HT 84 4.17000000e-01 1.008 0
+ 1796 WATR 314 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1797 WATR 314 HOH HT 84 4.17000000e-01 1.008 0
+ 1798 WATR 314 HOH HT 84 4.17000000e-01 1.008 0
+ 1799 WATR 315 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1800 WATR 315 HOH HT 84 4.17000000e-01 1.008 0
+ 1801 WATR 315 HOH HT 84 4.17000000e-01 1.008 0
+ 1802 WATR 316 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1803 WATR 316 HOH HT 84 4.17000000e-01 1.008 0
+ 1804 WATR 316 HOH HT 84 4.17000000e-01 1.008 0
+ 1805 WATR 317 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1806 WATR 317 HOH HT 84 4.17000000e-01 1.008 0
+ 1807 WATR 317 HOH HT 84 4.17000000e-01 1.008 0
+ 1808 WATR 318 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1809 WATR 318 HOH HT 84 4.17000000e-01 1.008 0
+ 1810 WATR 318 HOH HT 84 4.17000000e-01 1.008 0
+ 1811 WATR 319 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1812 WATR 319 HOH HT 84 4.17000000e-01 1.008 0
+ 1813 WATR 319 HOH HT 84 4.17000000e-01 1.008 0
+ 1814 WATR 320 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1815 WATR 320 HOH HT 84 4.17000000e-01 1.008 0
+ 1816 WATR 320 HOH HT 84 4.17000000e-01 1.008 0
+ 1817 WATR 321 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1818 WATR 321 HOH HT 84 4.17000000e-01 1.008 0
+ 1819 WATR 321 HOH HT 84 4.17000000e-01 1.008 0
+ 1820 WATR 322 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1821 WATR 322 HOH HT 84 4.17000000e-01 1.008 0
+ 1822 WATR 322 HOH HT 84 4.17000000e-01 1.008 0
+ 1823 WATR 323 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1824 WATR 323 HOH HT 84 4.17000000e-01 1.008 0
+ 1825 WATR 323 HOH HT 84 4.17000000e-01 1.008 0
+ 1826 WATR 324 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1827 WATR 324 HOH HT 84 4.17000000e-01 1.008 0
+ 1828 WATR 324 HOH HT 84 4.17000000e-01 1.008 0
+ 1829 WATR 325 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1830 WATR 325 HOH HT 84 4.17000000e-01 1.008 0
+ 1831 WATR 325 HOH HT 84 4.17000000e-01 1.008 0
+ 1832 WATR 326 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1833 WATR 326 HOH HT 84 4.17000000e-01 1.008 0
+ 1834 WATR 326 HOH HT 84 4.17000000e-01 1.008 0
+ 1835 WATR 327 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1836 WATR 327 HOH HT 84 4.17000000e-01 1.008 0
+ 1837 WATR 327 HOH HT 84 4.17000000e-01 1.008 0
+ 1838 WATR 328 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1839 WATR 328 HOH HT 84 4.17000000e-01 1.008 0
+ 1840 WATR 328 HOH HT 84 4.17000000e-01 1.008 0
+ 1841 WATR 329 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1842 WATR 329 HOH HT 84 4.17000000e-01 1.008 0
+ 1843 WATR 329 HOH HT 84 4.17000000e-01 1.008 0
+ 1844 WATR 330 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1845 WATR 330 HOH HT 84 4.17000000e-01 1.008 0
+ 1846 WATR 330 HOH HT 84 4.17000000e-01 1.008 0
+ 1847 WATR 331 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1848 WATR 331 HOH HT 84 4.17000000e-01 1.008 0
+ 1849 WATR 331 HOH HT 84 4.17000000e-01 1.008 0
+ 1850 WATR 332 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1851 WATR 332 HOH HT 84 4.17000000e-01 1.008 0
+ 1852 WATR 332 HOH HT 84 4.17000000e-01 1.008 0
+ 1853 WATR 333 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1854 WATR 333 HOH HT 84 4.17000000e-01 1.008 0
+ 1855 WATR 333 HOH HT 84 4.17000000e-01 1.008 0
+ 1856 WATR 334 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1857 WATR 334 HOH HT 84 4.17000000e-01 1.008 0
+ 1858 WATR 334 HOH HT 84 4.17000000e-01 1.008 0
+ 1859 WATR 335 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1860 WATR 335 HOH HT 84 4.17000000e-01 1.008 0
+ 1861 WATR 335 HOH HT 84 4.17000000e-01 1.008 0
+ 1862 WATR 336 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1863 WATR 336 HOH HT 84 4.17000000e-01 1.008 0
+ 1864 WATR 336 HOH HT 84 4.17000000e-01 1.008 0
+ 1865 WATR 337 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1866 WATR 337 HOH HT 84 4.17000000e-01 1.008 0
+ 1867 WATR 337 HOH HT 84 4.17000000e-01 1.008 0
+ 1868 WATR 338 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1869 WATR 338 HOH HT 84 4.17000000e-01 1.008 0
+ 1870 WATR 338 HOH HT 84 4.17000000e-01 1.008 0
+ 1871 WATR 339 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1872 WATR 339 HOH HT 84 4.17000000e-01 1.008 0
+ 1873 WATR 339 HOH HT 84 4.17000000e-01 1.008 0
+ 1874 WATR 340 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1875 WATR 340 HOH HT 84 4.17000000e-01 1.008 0
+ 1876 WATR 340 HOH HT 84 4.17000000e-01 1.008 0
+ 1877 WATR 341 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1878 WATR 341 HOH HT 84 4.17000000e-01 1.008 0
+ 1879 WATR 341 HOH HT 84 4.17000000e-01 1.008 0
+ 1880 WATR 342 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1881 WATR 342 HOH HT 84 4.17000000e-01 1.008 0
+ 1882 WATR 342 HOH HT 84 4.17000000e-01 1.008 0
+ 1883 WATR 343 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1884 WATR 343 HOH HT 84 4.17000000e-01 1.008 0
+ 1885 WATR 343 HOH HT 84 4.17000000e-01 1.008 0
+ 1886 WATR 344 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1887 WATR 344 HOH HT 84 4.17000000e-01 1.008 0
+ 1888 WATR 344 HOH HT 84 4.17000000e-01 1.008 0
+ 1889 WATR 345 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1890 WATR 345 HOH HT 84 4.17000000e-01 1.008 0
+ 1891 WATR 345 HOH HT 84 4.17000000e-01 1.008 0
+ 1892 WATR 346 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1893 WATR 346 HOH HT 84 4.17000000e-01 1.008 0
+ 1894 WATR 346 HOH HT 84 4.17000000e-01 1.008 0
+ 1895 WATR 347 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1896 WATR 347 HOH HT 84 4.17000000e-01 1.008 0
+ 1897 WATR 347 HOH HT 84 4.17000000e-01 1.008 0
+ 1898 WATR 348 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1899 WATR 348 HOH HT 84 4.17000000e-01 1.008 0
+ 1900 WATR 348 HOH HT 84 4.17000000e-01 1.008 0
+ 1901 WATR 349 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1902 WATR 349 HOH HT 84 4.17000000e-01 1.008 0
+ 1903 WATR 349 HOH HT 84 4.17000000e-01 1.008 0
+ 1904 WATR 350 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1905 WATR 350 HOH HT 84 4.17000000e-01 1.008 0
+ 1906 WATR 350 HOH HT 84 4.17000000e-01 1.008 0
+ 1907 WATR 351 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1908 WATR 351 HOH HT 84 4.17000000e-01 1.008 0
+ 1909 WATR 351 HOH HT 84 4.17000000e-01 1.008 0
+ 1910 WATR 352 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1911 WATR 352 HOH HT 84 4.17000000e-01 1.008 0
+ 1912 WATR 352 HOH HT 84 4.17000000e-01 1.008 0
+ 1913 WATR 353 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1914 WATR 353 HOH HT 84 4.17000000e-01 1.008 0
+ 1915 WATR 353 HOH HT 84 4.17000000e-01 1.008 0
+ 1916 WATR 354 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1917 WATR 354 HOH HT 84 4.17000000e-01 1.008 0
+ 1918 WATR 354 HOH HT 84 4.17000000e-01 1.008 0
+ 1919 WATR 355 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1920 WATR 355 HOH HT 84 4.17000000e-01 1.008 0
+ 1921 WATR 355 HOH HT 84 4.17000000e-01 1.008 0
+ 1922 WATR 356 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1923 WATR 356 HOH HT 84 4.17000000e-01 1.008 0
+ 1924 WATR 356 HOH HT 84 4.17000000e-01 1.008 0
+ 1925 WATR 357 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1926 WATR 357 HOH HT 84 4.17000000e-01 1.008 0
+ 1927 WATR 357 HOH HT 84 4.17000000e-01 1.008 0
+ 1928 WATR 358 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1929 WATR 358 HOH HT 84 4.17000000e-01 1.008 0
+ 1930 WATR 358 HOH HT 84 4.17000000e-01 1.008 0
+ 1931 WATR 359 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1932 WATR 359 HOH HT 84 4.17000000e-01 1.008 0
+ 1933 WATR 359 HOH HT 84 4.17000000e-01 1.008 0
+ 1934 WATR 360 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1935 WATR 360 HOH HT 84 4.17000000e-01 1.008 0
+ 1936 WATR 360 HOH HT 84 4.17000000e-01 1.008 0
+ 1937 WATR 361 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1938 WATR 361 HOH HT 84 4.17000000e-01 1.008 0
+ 1939 WATR 361 HOH HT 84 4.17000000e-01 1.008 0
+ 1940 WATR 362 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1941 WATR 362 HOH HT 84 4.17000000e-01 1.008 0
+ 1942 WATR 362 HOH HT 84 4.17000000e-01 1.008 0
+ 1943 WATR 363 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1944 WATR 363 HOH HT 84 4.17000000e-01 1.008 0
+ 1945 WATR 363 HOH HT 84 4.17000000e-01 1.008 0
+ 1946 WATR 364 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1947 WATR 364 HOH HT 84 4.17000000e-01 1.008 0
+ 1948 WATR 364 HOH HT 84 4.17000000e-01 1.008 0
+ 1949 WATR 365 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1950 WATR 365 HOH HT 84 4.17000000e-01 1.008 0
+ 1951 WATR 365 HOH HT 84 4.17000000e-01 1.008 0
+ 1952 WATR 366 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1953 WATR 366 HOH HT 84 4.17000000e-01 1.008 0
+ 1954 WATR 366 HOH HT 84 4.17000000e-01 1.008 0
+ 1955 WATR 367 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1956 WATR 367 HOH HT 84 4.17000000e-01 1.008 0
+ 1957 WATR 367 HOH HT 84 4.17000000e-01 1.008 0
+ 1958 WATR 368 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1959 WATR 368 HOH HT 84 4.17000000e-01 1.008 0
+ 1960 WATR 368 HOH HT 84 4.17000000e-01 1.008 0
+ 1961 WATR 369 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1962 WATR 369 HOH HT 84 4.17000000e-01 1.008 0
+ 1963 WATR 369 HOH HT 84 4.17000000e-01 1.008 0
+ 1964 WATR 370 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1965 WATR 370 HOH HT 84 4.17000000e-01 1.008 0
+ 1966 WATR 370 HOH HT 84 4.17000000e-01 1.008 0
+ 1967 WATR 371 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1968 WATR 371 HOH HT 84 4.17000000e-01 1.008 0
+ 1969 WATR 371 HOH HT 84 4.17000000e-01 1.008 0
+ 1970 WATR 372 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1971 WATR 372 HOH HT 84 4.17000000e-01 1.008 0
+ 1972 WATR 372 HOH HT 84 4.17000000e-01 1.008 0
+ 1973 WATR 373 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1974 WATR 373 HOH HT 84 4.17000000e-01 1.008 0
+ 1975 WATR 373 HOH HT 84 4.17000000e-01 1.008 0
+ 1976 WATR 374 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1977 WATR 374 HOH HT 84 4.17000000e-01 1.008 0
+ 1978 WATR 374 HOH HT 84 4.17000000e-01 1.008 0
+ 1979 WATR 375 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1980 WATR 375 HOH HT 84 4.17000000e-01 1.008 0
+ 1981 WATR 375 HOH HT 84 4.17000000e-01 1.008 0
+ 1982 WATR 376 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1983 WATR 376 HOH HT 84 4.17000000e-01 1.008 0
+ 1984 WATR 376 HOH HT 84 4.17000000e-01 1.008 0
+ 1985 WATR 377 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1986 WATR 377 HOH HT 84 4.17000000e-01 1.008 0
+ 1987 WATR 377 HOH HT 84 4.17000000e-01 1.008 0
+ 1988 WATR 378 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1989 WATR 378 HOH HT 84 4.17000000e-01 1.008 0
+ 1990 WATR 378 HOH HT 84 4.17000000e-01 1.008 0
+ 1991 WATR 379 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1992 WATR 379 HOH HT 84 4.17000000e-01 1.008 0
+ 1993 WATR 379 HOH HT 84 4.17000000e-01 1.008 0
+ 1994 WATR 380 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1995 WATR 380 HOH HT 84 4.17000000e-01 1.008 0
+ 1996 WATR 380 HOH HT 84 4.17000000e-01 1.008 0
+ 1997 WATR 381 HOH OT 85 -8.34000000e-01 15.9994 0
+ 1998 WATR 381 HOH HT 84 4.17000000e-01 1.008 0
+ 1999 WATR 381 HOH HT 84 4.17000000e-01 1.008 0
+ 2000 WATR 382 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2001 WATR 382 HOH HT 84 4.17000000e-01 1.008 0
+ 2002 WATR 382 HOH HT 84 4.17000000e-01 1.008 0
+ 2003 WATR 383 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2004 WATR 383 HOH HT 84 4.17000000e-01 1.008 0
+ 2005 WATR 383 HOH HT 84 4.17000000e-01 1.008 0
+ 2006 SALT 2 ION SOD 87 1.00000000e+00 22.9897 0
+ 2007 WATR 384 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2008 WATR 384 HOH HT 84 4.17000000e-01 1.008 0
+ 2009 WATR 384 HOH HT 84 4.17000000e-01 1.008 0
+ 2010 WATR 385 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2011 WATR 385 HOH HT 84 4.17000000e-01 1.008 0
+ 2012 WATR 385 HOH HT 84 4.17000000e-01 1.008 0
+ 2013 WATR 386 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2014 WATR 386 HOH HT 84 4.17000000e-01 1.008 0
+ 2015 WATR 386 HOH HT 84 4.17000000e-01 1.008 0
+ 2016 WATR 387 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2017 WATR 387 HOH HT 84 4.17000000e-01 1.008 0
+ 2018 WATR 387 HOH HT 84 4.17000000e-01 1.008 0
+ 2019 WATR 388 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2020 WATR 388 HOH HT 84 4.17000000e-01 1.008 0
+ 2021 WATR 388 HOH HT 84 4.17000000e-01 1.008 0
+ 2022 WATR 389 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2023 WATR 389 HOH HT 84 4.17000000e-01 1.008 0
+ 2024 WATR 389 HOH HT 84 4.17000000e-01 1.008 0
+ 2025 WATR 390 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2026 WATR 390 HOH HT 84 4.17000000e-01 1.008 0
+ 2027 WATR 390 HOH HT 84 4.17000000e-01 1.008 0
+ 2028 WATR 391 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2029 WATR 391 HOH HT 84 4.17000000e-01 1.008 0
+ 2030 WATR 391 HOH HT 84 4.17000000e-01 1.008 0
+ 2031 WATR 392 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2032 WATR 392 HOH HT 84 4.17000000e-01 1.008 0
+ 2033 WATR 392 HOH HT 84 4.17000000e-01 1.008 0
+ 2034 WATR 393 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2035 WATR 393 HOH HT 84 4.17000000e-01 1.008 0
+ 2036 WATR 393 HOH HT 84 4.17000000e-01 1.008 0
+ 2037 WATR 394 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2038 WATR 394 HOH HT 84 4.17000000e-01 1.008 0
+ 2039 WATR 394 HOH HT 84 4.17000000e-01 1.008 0
+ 2040 WATR 395 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2041 WATR 395 HOH HT 84 4.17000000e-01 1.008 0
+ 2042 WATR 395 HOH HT 84 4.17000000e-01 1.008 0
+ 2043 WATR 396 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2044 WATR 396 HOH HT 84 4.17000000e-01 1.008 0
+ 2045 WATR 396 HOH HT 84 4.17000000e-01 1.008 0
+ 2046 WATR 397 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2049 WATR 398 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2052 WATR 399 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2055 WATR 400 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2058 WATR 401 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2061 WATR 402 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2063 WATR 402 HOH HT 84 4.17000000e-01 1.008 0
+ 2064 WATR 403 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2067 WATR 404 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2070 WATR 405 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2073 WATR 406 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2076 WATR 407 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2079 WATR 408 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2082 WATR 409 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2085 WATR 410 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2097 WATR 414 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2100 WATR 415 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2106 WATR 417 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2109 WATR 418 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2112 WATR 419 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2115 WATR 420 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2118 WATR 421 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2121 WATR 422 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2124 WATR 423 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2127 WATR 424 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2129 WATR 424 HOH HT 84 4.17000000e-01 1.008 0
+ 2130 WATR 425 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2133 WATR 426 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2136 WATR 427 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2139 WATR 428 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2141 WATR 428 HOH HT 84 4.17000000e-01 1.008 0
+ 2142 WATR 429 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2145 WATR 430 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2148 WATR 431 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2151 WATR 432 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2153 WATR 432 HOH HT 84 4.17000000e-01 1.008 0
+ 2154 WATR 433 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2157 WATR 434 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2160 WATR 435 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2163 WATR 436 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2166 WATR 437 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2169 WATR 438 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2172 WATR 439 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2175 WATR 440 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2178 WATR 441 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2181 WATR 442 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2184 WATR 443 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2187 WATR 444 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2190 WATR 445 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2192 WATR 445 HOH HT 84 4.17000000e-01 1.008 0
+ 2193 WATR 446 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2195 WATR 446 HOH HT 84 4.17000000e-01 1.008 0
+ 2196 WATR 447 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2198 WATR 447 HOH HT 84 4.17000000e-01 1.008 0
+ 2199 WATR 448 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2201 WATR 448 HOH HT 84 4.17000000e-01 1.008 0
+ 2202 WATR 449 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2204 WATR 449 HOH HT 84 4.17000000e-01 1.008 0
+ 2205 WATR 450 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2206 WATR 450 HOH HT 84 4.17000000e-01 1.008 0
+ 2207 WATR 450 HOH HT 84 4.17000000e-01 1.008 0
+ 2208 WATR 451 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2210 WATR 451 HOH HT 84 4.17000000e-01 1.008 0
+ 2211 WATR 452 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2212 WATR 452 HOH HT 84 4.17000000e-01 1.008 0
+ 2213 WATR 452 HOH HT 84 4.17000000e-01 1.008 0
+ 2214 WATR 453 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2215 WATR 453 HOH HT 84 4.17000000e-01 1.008 0
+ 2216 WATR 453 HOH HT 84 4.17000000e-01 1.008 0
+ 2217 WATR 454 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2218 WATR 454 HOH HT 84 4.17000000e-01 1.008 0
+ 2219 WATR 454 HOH HT 84 4.17000000e-01 1.008 0
+ 2220 WATR 455 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2221 WATR 455 HOH HT 84 4.17000000e-01 1.008 0
+ 2222 WATR 455 HOH HT 84 4.17000000e-01 1.008 0
+ 2223 WATR 456 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2224 WATR 456 HOH HT 84 4.17000000e-01 1.008 0
+ 2225 WATR 456 HOH HT 84 4.17000000e-01 1.008 0
+ 2226 WATR 457 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2227 WATR 457 HOH HT 84 4.17000000e-01 1.008 0
+ 2228 WATR 457 HOH HT 84 4.17000000e-01 1.008 0
+ 2229 WATR 458 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2230 WATR 458 HOH HT 84 4.17000000e-01 1.008 0
+ 2231 WATR 458 HOH HT 84 4.17000000e-01 1.008 0
+ 2232 WATR 459 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2233 WATR 459 HOH HT 84 4.17000000e-01 1.008 0
+ 2234 WATR 459 HOH HT 84 4.17000000e-01 1.008 0
+ 2235 WATR 460 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2236 WATR 460 HOH HT 84 4.17000000e-01 1.008 0
+ 2237 WATR 460 HOH HT 84 4.17000000e-01 1.008 0
+ 2238 WATR 461 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2240 WATR 461 HOH HT 84 4.17000000e-01 1.008 0
+ 2241 WATR 462 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2243 WATR 462 HOH HT 84 4.17000000e-01 1.008 0
+ 2244 WATR 463 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2246 WATR 463 HOH HT 84 4.17000000e-01 1.008 0
+ 2247 WATR 464 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2249 WATR 464 HOH HT 84 4.17000000e-01 1.008 0
+ 2250 WATR 465 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2251 WATR 465 HOH HT 84 4.17000000e-01 1.008 0
+ 2252 WATR 465 HOH HT 84 4.17000000e-01 1.008 0
+ 2253 WATR 466 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2255 WATR 466 HOH HT 84 4.17000000e-01 1.008 0
+ 2256 WATR 467 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2258 WATR 467 HOH HT 84 4.17000000e-01 1.008 0
+ 2259 WATR 468 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2261 WATR 468 HOH HT 84 4.17000000e-01 1.008 0
+ 2262 WATR 469 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2264 WATR 469 HOH HT 84 4.17000000e-01 1.008 0
+ 2265 WATR 470 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2266 WATR 470 HOH HT 84 4.17000000e-01 1.008 0
+ 2267 WATR 470 HOH HT 84 4.17000000e-01 1.008 0
+ 2268 WATR 471 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2270 WATR 471 HOH HT 84 4.17000000e-01 1.008 0
+ 2271 WATR 472 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2273 WATR 472 HOH HT 84 4.17000000e-01 1.008 0
+ 2274 WATR 473 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2277 WATR 474 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2279 WATR 474 HOH HT 84 4.17000000e-01 1.008 0
+ 2280 WATR 475 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2282 WATR 475 HOH HT 84 4.17000000e-01 1.008 0
+ 2283 WATR 476 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2285 WATR 476 HOH HT 84 4.17000000e-01 1.008 0
+ 2286 WATR 477 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2288 WATR 477 HOH HT 84 4.17000000e-01 1.008 0
+ 2289 WATR 478 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2291 WATR 478 HOH HT 84 4.17000000e-01 1.008 0
+ 2292 WATR 479 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2294 WATR 479 HOH HT 84 4.17000000e-01 1.008 0
+ 2295 WATR 480 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2297 WATR 480 HOH HT 84 4.17000000e-01 1.008 0
+ 2298 WATR 481 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2299 WATR 481 HOH HT 84 4.17000000e-01 1.008 0
+ 2300 WATR 481 HOH HT 84 4.17000000e-01 1.008 0
+ 2301 WATR 482 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2302 WATR 482 HOH HT 84 4.17000000e-01 1.008 0
+ 2303 WATR 482 HOH HT 84 4.17000000e-01 1.008 0
+ 2304 WATR 483 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2305 WATR 483 HOH HT 84 4.17000000e-01 1.008 0
+ 2306 WATR 483 HOH HT 84 4.17000000e-01 1.008 0
+ 2307 WATR 484 HOH OT 85 -8.34000000e-01 15.9994 0
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+ 2309 WATR 484 HOH HT 84 4.17000000e-01 1.008 0
+ 2310 WATR 485 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2311 WATR 485 HOH HT 84 4.17000000e-01 1.008 0
+ 2312 WATR 485 HOH HT 84 4.17000000e-01 1.008 0
+ 2313 WATR 486 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2314 WATR 486 HOH HT 84 4.17000000e-01 1.008 0
+ 2315 WATR 486 HOH HT 84 4.17000000e-01 1.008 0
+ 2316 WATR 487 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2317 WATR 487 HOH HT 84 4.17000000e-01 1.008 0
+ 2318 WATR 487 HOH HT 84 4.17000000e-01 1.008 0
+ 2319 WATR 488 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2320 WATR 488 HOH HT 84 4.17000000e-01 1.008 0
+ 2321 WATR 488 HOH HT 84 4.17000000e-01 1.008 0
+ 2322 WATR 489 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2323 WATR 489 HOH HT 84 4.17000000e-01 1.008 0
+ 2324 WATR 489 HOH HT 84 4.17000000e-01 1.008 0
+ 2325 WATR 490 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2326 WATR 490 HOH HT 84 4.17000000e-01 1.008 0
+ 2327 WATR 490 HOH HT 84 4.17000000e-01 1.008 0
+ 2328 WATR 491 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2329 WATR 491 HOH HT 84 4.17000000e-01 1.008 0
+ 2330 WATR 491 HOH HT 84 4.17000000e-01 1.008 0
+ 2331 WATR 492 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2332 WATR 492 HOH HT 84 4.17000000e-01 1.008 0
+ 2333 WATR 492 HOH HT 84 4.17000000e-01 1.008 0
+ 2334 WATR 493 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2335 WATR 493 HOH HT 84 4.17000000e-01 1.008 0
+ 2336 WATR 493 HOH HT 84 4.17000000e-01 1.008 0
+ 2337 WATR 494 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2338 WATR 494 HOH HT 84 4.17000000e-01 1.008 0
+ 2339 WATR 494 HOH HT 84 4.17000000e-01 1.008 0
+ 2340 WATR 495 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2341 WATR 495 HOH HT 84 4.17000000e-01 1.008 0
+ 2342 WATR 495 HOH HT 84 4.17000000e-01 1.008 0
+ 2343 WATR 496 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2344 WATR 496 HOH HT 84 4.17000000e-01 1.008 0
+ 2345 WATR 496 HOH HT 84 4.17000000e-01 1.008 0
+ 2346 WATR 497 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2347 WATR 497 HOH HT 84 4.17000000e-01 1.008 0
+ 2348 WATR 497 HOH HT 84 4.17000000e-01 1.008 0
+ 2349 WATR 498 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2350 WATR 498 HOH HT 84 4.17000000e-01 1.008 0
+ 2351 WATR 498 HOH HT 84 4.17000000e-01 1.008 0
+ 2352 WATR 499 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2353 WATR 499 HOH HT 84 4.17000000e-01 1.008 0
+ 2354 WATR 499 HOH HT 84 4.17000000e-01 1.008 0
+ 2355 WATR 500 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2356 WATR 500 HOH HT 84 4.17000000e-01 1.008 0
+ 2357 WATR 500 HOH HT 84 4.17000000e-01 1.008 0
+ 2358 WATR 501 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2359 WATR 501 HOH HT 84 4.17000000e-01 1.008 0
+ 2360 WATR 501 HOH HT 84 4.17000000e-01 1.008 0
+ 2361 WATR 502 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2362 WATR 502 HOH HT 84 4.17000000e-01 1.008 0
+ 2363 WATR 502 HOH HT 84 4.17000000e-01 1.008 0
+ 2364 SALT 3 ION SOD 87 1.00000000e+00 22.9897 0
+ 2365 WATR 503 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2366 WATR 503 HOH HT 84 4.17000000e-01 1.008 0
+ 2367 WATR 503 HOH HT 84 4.17000000e-01 1.008 0
+ 2368 WATR 504 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2369 WATR 504 HOH HT 84 4.17000000e-01 1.008 0
+ 2370 WATR 504 HOH HT 84 4.17000000e-01 1.008 0
+ 2371 WATR 505 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2372 WATR 505 HOH HT 84 4.17000000e-01 1.008 0
+ 2373 WATR 505 HOH HT 84 4.17000000e-01 1.008 0
+ 2374 WATR 506 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2375 WATR 506 HOH HT 84 4.17000000e-01 1.008 0
+ 2376 WATR 506 HOH HT 84 4.17000000e-01 1.008 0
+ 2377 WATR 507 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2378 WATR 507 HOH HT 84 4.17000000e-01 1.008 0
+ 2379 WATR 507 HOH HT 84 4.17000000e-01 1.008 0
+ 2380 WATR 508 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2381 WATR 508 HOH HT 84 4.17000000e-01 1.008 0
+ 2382 WATR 508 HOH HT 84 4.17000000e-01 1.008 0
+ 2383 WATR 509 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2384 WATR 509 HOH HT 84 4.17000000e-01 1.008 0
+ 2385 WATR 509 HOH HT 84 4.17000000e-01 1.008 0
+ 2386 WATR 510 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2387 WATR 510 HOH HT 84 4.17000000e-01 1.008 0
+ 2388 WATR 510 HOH HT 84 4.17000000e-01 1.008 0
+ 2389 WATR 511 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2390 WATR 511 HOH HT 84 4.17000000e-01 1.008 0
+ 2391 WATR 511 HOH HT 84 4.17000000e-01 1.008 0
+ 2392 WATR 512 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2393 WATR 512 HOH HT 84 4.17000000e-01 1.008 0
+ 2394 WATR 512 HOH HT 84 4.17000000e-01 1.008 0
+ 2395 WATR 513 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2396 WATR 513 HOH HT 84 4.17000000e-01 1.008 0
+ 2397 WATR 513 HOH HT 84 4.17000000e-01 1.008 0
+ 2398 WATR 514 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2399 WATR 514 HOH HT 84 4.17000000e-01 1.008 0
+ 2400 WATR 514 HOH HT 84 4.17000000e-01 1.008 0
+ 2401 WATR 515 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2402 WATR 515 HOH HT 84 4.17000000e-01 1.008 0
+ 2403 WATR 515 HOH HT 84 4.17000000e-01 1.008 0
+ 2404 WATR 516 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2405 WATR 516 HOH HT 84 4.17000000e-01 1.008 0
+ 2406 WATR 516 HOH HT 84 4.17000000e-01 1.008 0
+ 2407 WATR 517 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2408 WATR 517 HOH HT 84 4.17000000e-01 1.008 0
+ 2409 WATR 517 HOH HT 84 4.17000000e-01 1.008 0
+ 2410 WATR 518 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2411 WATR 518 HOH HT 84 4.17000000e-01 1.008 0
+ 2412 WATR 518 HOH HT 84 4.17000000e-01 1.008 0
+ 2413 WATR 519 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2414 WATR 519 HOH HT 84 4.17000000e-01 1.008 0
+ 2415 WATR 519 HOH HT 84 4.17000000e-01 1.008 0
+ 2416 WATR 520 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2417 WATR 520 HOH HT 84 4.17000000e-01 1.008 0
+ 2418 WATR 520 HOH HT 84 4.17000000e-01 1.008 0
+ 2419 WATR 521 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2420 WATR 521 HOH HT 84 4.17000000e-01 1.008 0
+ 2421 WATR 521 HOH HT 84 4.17000000e-01 1.008 0
+ 2422 WATR 522 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2423 WATR 522 HOH HT 84 4.17000000e-01 1.008 0
+ 2424 WATR 522 HOH HT 84 4.17000000e-01 1.008 0
+ 2425 WATR 523 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2426 WATR 523 HOH HT 84 4.17000000e-01 1.008 0
+ 2427 WATR 523 HOH HT 84 4.17000000e-01 1.008 0
+ 2428 WATR 524 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2429 WATR 524 HOH HT 84 4.17000000e-01 1.008 0
+ 2430 WATR 524 HOH HT 84 4.17000000e-01 1.008 0
+ 2431 WATR 525 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2432 WATR 525 HOH HT 84 4.17000000e-01 1.008 0
+ 2433 WATR 525 HOH HT 84 4.17000000e-01 1.008 0
+ 2434 WATR 526 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2435 WATR 526 HOH HT 84 4.17000000e-01 1.008 0
+ 2436 WATR 526 HOH HT 84 4.17000000e-01 1.008 0
+ 2437 WATR 527 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2438 WATR 527 HOH HT 84 4.17000000e-01 1.008 0
+ 2439 WATR 527 HOH HT 84 4.17000000e-01 1.008 0
+ 2440 WATR 528 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2441 WATR 528 HOH HT 84 4.17000000e-01 1.008 0
+ 2442 WATR 528 HOH HT 84 4.17000000e-01 1.008 0
+ 2443 WATR 529 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2444 WATR 529 HOH HT 84 4.17000000e-01 1.008 0
+ 2445 WATR 529 HOH HT 84 4.17000000e-01 1.008 0
+ 2446 WATR 530 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2447 WATR 530 HOH HT 84 4.17000000e-01 1.008 0
+ 2448 WATR 530 HOH HT 84 4.17000000e-01 1.008 0
+ 2449 WATR 531 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2450 WATR 531 HOH HT 84 4.17000000e-01 1.008 0
+ 2451 WATR 531 HOH HT 84 4.17000000e-01 1.008 0
+ 2452 WATR 532 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2453 WATR 532 HOH HT 84 4.17000000e-01 1.008 0
+ 2454 WATR 532 HOH HT 84 4.17000000e-01 1.008 0
+ 2455 WATR 533 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2456 WATR 533 HOH HT 84 4.17000000e-01 1.008 0
+ 2457 WATR 533 HOH HT 84 4.17000000e-01 1.008 0
+ 2458 WATR 534 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2459 WATR 534 HOH HT 84 4.17000000e-01 1.008 0
+ 2460 WATR 534 HOH HT 84 4.17000000e-01 1.008 0
+ 2461 WATR 535 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2462 WATR 535 HOH HT 84 4.17000000e-01 1.008 0
+ 2463 WATR 535 HOH HT 84 4.17000000e-01 1.008 0
+ 2464 WATR 536 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2465 WATR 536 HOH HT 84 4.17000000e-01 1.008 0
+ 2466 WATR 536 HOH HT 84 4.17000000e-01 1.008 0
+ 2467 WATR 537 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2468 WATR 537 HOH HT 84 4.17000000e-01 1.008 0
+ 2469 WATR 537 HOH HT 84 4.17000000e-01 1.008 0
+ 2470 WATR 538 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2471 WATR 538 HOH HT 84 4.17000000e-01 1.008 0
+ 2472 WATR 538 HOH HT 84 4.17000000e-01 1.008 0
+ 2473 WATR 539 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2474 WATR 539 HOH HT 84 4.17000000e-01 1.008 0
+ 2475 WATR 539 HOH HT 84 4.17000000e-01 1.008 0
+ 2476 WATR 540 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2477 WATR 540 HOH HT 84 4.17000000e-01 1.008 0
+ 2478 WATR 540 HOH HT 84 4.17000000e-01 1.008 0
+ 2479 WATR 541 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2480 WATR 541 HOH HT 84 4.17000000e-01 1.008 0
+ 2481 WATR 541 HOH HT 84 4.17000000e-01 1.008 0
+ 2482 WATR 542 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2483 WATR 542 HOH HT 84 4.17000000e-01 1.008 0
+ 2484 WATR 542 HOH HT 84 4.17000000e-01 1.008 0
+ 2485 WATR 543 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2486 WATR 543 HOH HT 84 4.17000000e-01 1.008 0
+ 2487 WATR 543 HOH HT 84 4.17000000e-01 1.008 0
+ 2488 WATR 544 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2489 WATR 544 HOH HT 84 4.17000000e-01 1.008 0
+ 2490 WATR 544 HOH HT 84 4.17000000e-01 1.008 0
+ 2491 WATR 545 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2492 WATR 545 HOH HT 84 4.17000000e-01 1.008 0
+ 2493 WATR 545 HOH HT 84 4.17000000e-01 1.008 0
+ 2494 WATR 546 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2495 WATR 546 HOH HT 84 4.17000000e-01 1.008 0
+ 2496 WATR 546 HOH HT 84 4.17000000e-01 1.008 0
+ 2497 SALT 4 ION SOD 87 1.00000000e+00 22.9897 0
+ 2498 WATR 547 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2499 WATR 547 HOH HT 84 4.17000000e-01 1.008 0
+ 2500 WATR 547 HOH HT 84 4.17000000e-01 1.008 0
+ 2501 WATR 548 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2502 WATR 548 HOH HT 84 4.17000000e-01 1.008 0
+ 2503 WATR 548 HOH HT 84 4.17000000e-01 1.008 0
+ 2504 WATR 549 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2505 WATR 549 HOH HT 84 4.17000000e-01 1.008 0
+ 2506 WATR 549 HOH HT 84 4.17000000e-01 1.008 0
+ 2507 WATR 550 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2508 WATR 550 HOH HT 84 4.17000000e-01 1.008 0
+ 2509 WATR 550 HOH HT 84 4.17000000e-01 1.008 0
+ 2510 WATR 551 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2511 WATR 551 HOH HT 84 4.17000000e-01 1.008 0
+ 2512 WATR 551 HOH HT 84 4.17000000e-01 1.008 0
+ 2513 WATR 552 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2514 WATR 552 HOH HT 84 4.17000000e-01 1.008 0
+ 2515 WATR 552 HOH HT 84 4.17000000e-01 1.008 0
+ 2516 WATR 553 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2517 WATR 553 HOH HT 84 4.17000000e-01 1.008 0
+ 2518 WATR 553 HOH HT 84 4.17000000e-01 1.008 0
+ 2519 WATR 554 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2520 WATR 554 HOH HT 84 4.17000000e-01 1.008 0
+ 2521 WATR 554 HOH HT 84 4.17000000e-01 1.008 0
+ 2522 WATR 555 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2523 WATR 555 HOH HT 84 4.17000000e-01 1.008 0
+ 2524 WATR 555 HOH HT 84 4.17000000e-01 1.008 0
+ 2525 WATR 556 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2526 WATR 556 HOH HT 84 4.17000000e-01 1.008 0
+ 2527 WATR 556 HOH HT 84 4.17000000e-01 1.008 0
+ 2528 WATR 557 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2529 WATR 557 HOH HT 84 4.17000000e-01 1.008 0
+ 2530 WATR 557 HOH HT 84 4.17000000e-01 1.008 0
+ 2531 WATR 558 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2532 WATR 558 HOH HT 84 4.17000000e-01 1.008 0
+ 2533 WATR 558 HOH HT 84 4.17000000e-01 1.008 0
+ 2534 WATR 559 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2535 WATR 559 HOH HT 84 4.17000000e-01 1.008 0
+ 2536 WATR 559 HOH HT 84 4.17000000e-01 1.008 0
+ 2537 WATR 560 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2538 WATR 560 HOH HT 84 4.17000000e-01 1.008 0
+ 2539 WATR 560 HOH HT 84 4.17000000e-01 1.008 0
+ 2540 WATR 561 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2541 WATR 561 HOH HT 84 4.17000000e-01 1.008 0
+ 2542 WATR 561 HOH HT 84 4.17000000e-01 1.008 0
+ 2543 WATR 562 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2544 WATR 562 HOH HT 84 4.17000000e-01 1.008 0
+ 2545 WATR 562 HOH HT 84 4.17000000e-01 1.008 0
+ 2546 WATR 563 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2547 WATR 563 HOH HT 84 4.17000000e-01 1.008 0
+ 2548 WATR 563 HOH HT 84 4.17000000e-01 1.008 0
+ 2549 WATR 564 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2550 WATR 564 HOH HT 84 4.17000000e-01 1.008 0
+ 2551 WATR 564 HOH HT 84 4.17000000e-01 1.008 0
+ 2552 WATR 565 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2553 WATR 565 HOH HT 84 4.17000000e-01 1.008 0
+ 2554 WATR 565 HOH HT 84 4.17000000e-01 1.008 0
+ 2555 WATR 566 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2556 WATR 566 HOH HT 84 4.17000000e-01 1.008 0
+ 2557 WATR 566 HOH HT 84 4.17000000e-01 1.008 0
+ 2558 WATR 567 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2559 WATR 567 HOH HT 84 4.17000000e-01 1.008 0
+ 2560 WATR 567 HOH HT 84 4.17000000e-01 1.008 0
+ 2561 WATR 568 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2562 WATR 568 HOH HT 84 4.17000000e-01 1.008 0
+ 2563 WATR 568 HOH HT 84 4.17000000e-01 1.008 0
+ 2564 WATR 569 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2565 WATR 569 HOH HT 84 4.17000000e-01 1.008 0
+ 2566 WATR 569 HOH HT 84 4.17000000e-01 1.008 0
+ 2567 WATR 570 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2568 WATR 570 HOH HT 84 4.17000000e-01 1.008 0
+ 2569 WATR 570 HOH HT 84 4.17000000e-01 1.008 0
+ 2570 WATR 571 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2571 WATR 571 HOH HT 84 4.17000000e-01 1.008 0
+ 2572 WATR 571 HOH HT 84 4.17000000e-01 1.008 0
+ 2573 WATR 572 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2574 WATR 572 HOH HT 84 4.17000000e-01 1.008 0
+ 2575 WATR 572 HOH HT 84 4.17000000e-01 1.008 0
+ 2576 WATR 573 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2577 WATR 573 HOH HT 84 4.17000000e-01 1.008 0
+ 2578 WATR 573 HOH HT 84 4.17000000e-01 1.008 0
+ 2579 WATR 574 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2580 WATR 574 HOH HT 84 4.17000000e-01 1.008 0
+ 2581 WATR 574 HOH HT 84 4.17000000e-01 1.008 0
+ 2582 WATR 575 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2583 WATR 575 HOH HT 84 4.17000000e-01 1.008 0
+ 2584 WATR 575 HOH HT 84 4.17000000e-01 1.008 0
+ 2585 WATR 576 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2586 WATR 576 HOH HT 84 4.17000000e-01 1.008 0
+ 2587 WATR 576 HOH HT 84 4.17000000e-01 1.008 0
+ 2588 WATR 577 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2589 WATR 577 HOH HT 84 4.17000000e-01 1.008 0
+ 2590 WATR 577 HOH HT 84 4.17000000e-01 1.008 0
+ 2591 WATR 578 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2592 WATR 578 HOH HT 84 4.17000000e-01 1.008 0
+ 2593 WATR 578 HOH HT 84 4.17000000e-01 1.008 0
+ 2594 WATR 579 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2595 WATR 579 HOH HT 84 4.17000000e-01 1.008 0
+ 2596 WATR 579 HOH HT 84 4.17000000e-01 1.008 0
+ 2597 WATR 580 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2598 WATR 580 HOH HT 84 4.17000000e-01 1.008 0
+ 2599 WATR 580 HOH HT 84 4.17000000e-01 1.008 0
+ 2600 WATR 581 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2601 WATR 581 HOH HT 84 4.17000000e-01 1.008 0
+ 2602 WATR 581 HOH HT 84 4.17000000e-01 1.008 0
+ 2603 WATR 582 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2604 WATR 582 HOH HT 84 4.17000000e-01 1.008 0
+ 2605 WATR 582 HOH HT 84 4.17000000e-01 1.008 0
+ 2606 WATR 583 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2607 WATR 583 HOH HT 84 4.17000000e-01 1.008 0
+ 2608 WATR 583 HOH HT 84 4.17000000e-01 1.008 0
+ 2609 WATR 584 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2610 WATR 584 HOH HT 84 4.17000000e-01 1.008 0
+ 2611 WATR 584 HOH HT 84 4.17000000e-01 1.008 0
+ 2612 WATR 585 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2613 WATR 585 HOH HT 84 4.17000000e-01 1.008 0
+ 2614 WATR 585 HOH HT 84 4.17000000e-01 1.008 0
+ 2615 WATR 586 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2616 WATR 586 HOH HT 84 4.17000000e-01 1.008 0
+ 2617 WATR 586 HOH HT 84 4.17000000e-01 1.008 0
+ 2618 WATR 587 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2619 WATR 587 HOH HT 84 4.17000000e-01 1.008 0
+ 2620 WATR 587 HOH HT 84 4.17000000e-01 1.008 0
+ 2621 WATR 588 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2622 WATR 588 HOH HT 84 4.17000000e-01 1.008 0
+ 2623 WATR 588 HOH HT 84 4.17000000e-01 1.008 0
+ 2624 WATR 589 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2625 WATR 589 HOH HT 84 4.17000000e-01 1.008 0
+ 2626 WATR 589 HOH HT 84 4.17000000e-01 1.008 0
+ 2627 WATR 590 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2628 WATR 590 HOH HT 84 4.17000000e-01 1.008 0
+ 2629 WATR 590 HOH HT 84 4.17000000e-01 1.008 0
+ 2630 WATR 591 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2631 WATR 591 HOH HT 84 4.17000000e-01 1.008 0
+ 2632 WATR 591 HOH HT 84 4.17000000e-01 1.008 0
+ 2633 WATR 592 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2634 WATR 592 HOH HT 84 4.17000000e-01 1.008 0
+ 2635 WATR 592 HOH HT 84 4.17000000e-01 1.008 0
+ 2636 WATR 593 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2637 WATR 593 HOH HT 84 4.17000000e-01 1.008 0
+ 2638 WATR 593 HOH HT 84 4.17000000e-01 1.008 0
+ 2639 WATR 594 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2640 WATR 594 HOH HT 84 4.17000000e-01 1.008 0
+ 2641 WATR 594 HOH HT 84 4.17000000e-01 1.008 0
+ 2642 WATR 595 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2643 WATR 595 HOH HT 84 4.17000000e-01 1.008 0
+ 2644 WATR 595 HOH HT 84 4.17000000e-01 1.008 0
+ 2645 WATR 596 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2646 WATR 596 HOH HT 84 4.17000000e-01 1.008 0
+ 2647 WATR 596 HOH HT 84 4.17000000e-01 1.008 0
+ 2648 WATR 597 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2649 WATR 597 HOH HT 84 4.17000000e-01 1.008 0
+ 2650 WATR 597 HOH HT 84 4.17000000e-01 1.008 0
+ 2651 WATR 598 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2652 WATR 598 HOH HT 84 4.17000000e-01 1.008 0
+ 2653 WATR 598 HOH HT 84 4.17000000e-01 1.008 0
+ 2654 WATR 599 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2655 WATR 599 HOH HT 84 4.17000000e-01 1.008 0
+ 2656 WATR 599 HOH HT 84 4.17000000e-01 1.008 0
+ 2657 WATR 600 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2658 WATR 600 HOH HT 84 4.17000000e-01 1.008 0
+ 2659 WATR 600 HOH HT 84 4.17000000e-01 1.008 0
+ 2660 WATR 601 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2661 WATR 601 HOH HT 84 4.17000000e-01 1.008 0
+ 2662 WATR 601 HOH HT 84 4.17000000e-01 1.008 0
+ 2663 WATR 602 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2664 WATR 602 HOH HT 84 4.17000000e-01 1.008 0
+ 2665 WATR 602 HOH HT 84 4.17000000e-01 1.008 0
+ 2666 WATR 603 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2667 WATR 603 HOH HT 84 4.17000000e-01 1.008 0
+ 2668 WATR 603 HOH HT 84 4.17000000e-01 1.008 0
+ 2669 WATR 604 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2670 WATR 604 HOH HT 84 4.17000000e-01 1.008 0
+ 2671 WATR 604 HOH HT 84 4.17000000e-01 1.008 0
+ 2672 WATR 605 HOH OT 85 -8.34000000e-01 15.9994 0
+ 2673 WATR 605 HOH HT 84 4.17000000e-01 1.008 0
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+
+ 137 !NIMPHI: impropers
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diff --git a/tools/ch2lmp/example-cmap/par_all36_prot.prm b/tools/ch2lmp/example-cmap/par_all36_prot.prm
new file mode 100644
index 0000000000000000000000000000000000000000..38fb06dc501170308a528c6dabc7f8b2feb9253b
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/par_all36_prot.prm
@@ -0,0 +1,3399 @@
+*>>>> CHARMM36 All-Hydrogen Parameter File for Proteins <<<<<<<<<<
+*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<<
+*>>>>>>>>>>>>>>>>>>>>>>>>>> Feb. 2012 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
+* All comments to the CHARMM web site: www.charmm.org
+* parameter set discussion forum
+*
+
+!references
+!
+!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P.
+!Mittal, J., Feig, M. and MacKerell, A.D., Jr. Optimization of the
+!additive CHARMM all-atom protein force field targeting improved
+!sampling of the backbone phi, psi and sidechain chi1 and chi2
+!dihedral angles. In preparation
+!
+!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved
+!treatment of the protein backbone in empirical force fields," Journal
+!of the American Chemical Society, 126: 698-699, 2004
+!
+!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
+!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
+!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
+!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
+!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
+!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom
+!empirical potential for molecular modeling and dynamics Studies of
+!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616.
+
+ATOMS
+MASS 31 H 1.00800 ! polar H
+MASS 32 HC 1.00800 ! N-ter H
+MASS 33 HA 1.00800 ! nonpolar H
+MASS 34 HP 1.00800 ! aromatic H
+MASS 35 HB1 1.00800 ! backbone H
+MASS 36 HB2 1.00800 ! aliphatic backbone H, to CT2
+MASS 37 HR1 1.00800 ! his he1, (+) his HG,HD2
+MASS 38 HR2 1.00800 ! (+) his HE1
+MASS 39 HR3 1.00800 ! neutral his HG, HD2
+MASS 40 HS 1.00800 ! thiol hydrogen
+MASS 41 HE1 1.00800 ! for alkene; RHC=CR
+MASS 42 HE2 1.00800 ! for alkene; H2C=CR
+MASS 43 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 44 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 45 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 46 C 12.01100 ! carbonyl C, peptide backbone
+MASS 47 CA 12.01100 ! aromatic C
+MASS 48 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens, see retinol stream file for parameters
+MASS 49 CT1 12.01100 ! aliphatic sp3 C for CH
+MASS 50 CT2 12.01100 ! aliphatic sp3 C for CH2
+MASS 51 CT2A 12.01100 ! from CT2 (GLU, HSP chi1/chi2 fitting) 05282010, zhu
+MASS 52 CT3 12.01100 ! aliphatic sp3 C for CH3
+MASS 53 CPH1 12.01100 ! his CG and CD2 carbons
+MASS 54 CPH2 12.01100 ! his CE1 carbon
+MASS 55 CPT 12.01100 ! trp C between rings
+MASS 56 CY 12.01100 ! TRP C in pyrrole ring
+MASS 57 CP1 12.01100 ! tetrahedral C (proline CA)
+MASS 58 CP2 12.01100 ! tetrahedral C (proline CB/CG)
+MASS 59 CP3 12.01100 ! tetrahedral C (proline CD)
+MASS 60 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2
+MASS 61 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1
+MASS 62 CS 12.01100 ! thiolate carbon
+MASS 63 CE1 12.01100 ! for alkene; RHC=CR
+MASS 64 CE2 12.01100 ! for alkene; H2C=CR
+MASS 65 CAI 12.01100 ! aromatic C next to CPT in trp
+MASS 66 N 14.00700 ! proline N
+MASS 67 NR1 14.00700 ! neutral his protonated ring nitrogen
+MASS 68 NR2 14.00700 ! neutral his unprotonated ring nitrogen
+MASS 69 NR3 14.00700 ! charged his ring nitrogen
+MASS 70 NH1 14.00700 ! peptide nitrogen
+MASS 71 NH2 14.00700 ! amide nitrogen
+MASS 72 NH3 14.00700 ! ammonium nitrogen
+MASS 73 NC2 14.00700 ! guanidinium nitrogen
+MASS 74 NY 14.00700 ! TRP N in pyrrole ring
+MASS 75 NP 14.00700 ! Proline ring NH2+ (N-terminal)
+MASS 76 O 15.99900 ! carbonyl oxygen
+MASS 77 OB 15.99900 ! carbonyl oxygen in acetic acid
+MASS 78 OC 15.99900 ! carboxylate oxygen
+MASS 79 OH1 15.99900 ! hydroxyl oxygen
+MASS 80 OS 15.99940 ! ester oxygen
+MASS 81 S 32.06000 ! sulphur
+MASS 82 SM 32.06000 ! sulfur C-S-S-C type
+MASS 83 SS 32.06000 ! thiolate sulfur
+
+
+BONDS
+!
+!V(bond) = Kb(b - b0)**2
+!
+!Kb: kcal/mole/A**2
+!b0: A
+!
+!atom type Kb b0
+!
+NH2 CT1 240.000 1.4550 ! From LSN NH2-CT2
+!
+!Indole/Tryptophan
+CA CAI 305.000 1.3750 ! from CA CA
+CAI CAI 305.000 1.3750 ! atm, methylindole, fit CCDSS
+CPT CA 300.000 1.3600 ! atm, methylindole, fit CCDSS
+CPT CAI 300.000 1.3600 ! atm, methylindole, fit CCDSS
+CPT CPT 360.000 1.3850 ! atm, methylindole, fit CCDSS
+CY CA 350.000 1.3650 ! trj, adm jr., 5/08/91, indole CCDB structure search
+CY CAI 350.000 1.3650 ! from CY CA
+CY CPT 350.000 1.4300 ! atm, methylindole, fit CDS data
+CY CT3 375.000 1.4920 ! atm, methylindole, fit CDS data
+CY CT2 375.000 1.4920 ! atm, methylindole, fit CDS data
+HP CAI 340.000 1.0800 ! from HP CA
+HP CY 350.000 1.0800 ! trp, adm jr., 12/30/91
+NY CA 270.000 1.3700 ! trp, adm jr., 12/30/91
+NY CPT 270.000 1.3700 ! atm, methylindole, from CCDS 1/17/04
+NY H 537.500 0.9760 ! atm, methylindole, 1/17/04
+CA CA 305.000 1.3750 ! ALLOW ARO
+ ! benzene, JES 8/25/89
+CE1 CE1 440.000 1.3400 !
+ ! for butene; from propene, yin/adm jr., 12/95
+CE1 CE2 500.000 1.3420 !
+ ! for propene, yin/adm jr., 12/95
+CE1 CT2 365.000 1.5020 !
+ ! for butene; from propene, yin/adm jr., 12/95
+CE1 CT3 383.000 1.5040 !
+ ! for butene, yin/adm jr., 12/95
+CE2 CE2 510.000 1.3300 !
+ ! for ethene, yin/adm jr., 12/95
+CP1 C 250.000 1.4900 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1 CC 250.000 1.4900 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1 CD 200.000 1.4900 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP1 222.500 1.5270 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP2 222.500 1.5370 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 CP2 222.500 1.5370 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH1 CPH1 410.000 1.3600 ! ALLOW ARO
+ ! histidine, adm jr., 6/27/90
+CT1 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
+ ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT1 CC 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1 CD 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT1 CT1 222.500 1.5000 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT2 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
+ ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT2 CA 230.000 1.4900 ! ALLOW ALI ARO
+ ! phe,tyr, JES 8/25/89
+CT2 CC 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2 CD 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT2 CPH1 229.630 1.5000 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT2 CT1 222.500 1.5380 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT2 CT2 222.500 1.5300 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 C 250.000 1.4900 ! ALLOW ALI PEP POL ARO
+ ! Ala Dipeptide ab initio calc's (LK) fixed from 10/90 (5/91)
+CT3 CA 230.000 1.4900 ! ALLOW ALI ARO
+ ! toluene, adm jr. 3/7/92
+CT3 CC 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3 CD 200.000 1.5220 ! ALLOW POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT3 CPH1 229.630 1.5000 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FC from CT2CT, BL from crystals
+CT3 CS 190.000 1.5310 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+CT3 CT1 222.500 1.5380 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT2 222.500 1.5280 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT3 222.500 1.5300 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+H CD 330.000 1.1100 ! ALLOW PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HA1 CC 317.130 1.1000 ! ALLOW POL
+ ! adm jr., 5/13/91, formamide geometry and vibrations
+HA2 CP2 309.000 1.1110 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP3 309.000 1.1110 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CS 300.000 1.1110 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA3 CS 300.000 1.1110 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA1 CT1 309.000 1.1110 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA2 CT2 309.000 1.1110 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA3 CT3 322.000 1.1110 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+!HA CY 330.000 1.0800 ! ALLOW ARO
+ ! JWK 05/14/91 new r0 from indole
+HE1 CE1 360.500 1.1000 !
+ ! for propene, yin/adm jr., 12/95
+HE2 CE2 365.000 1.1000 !
+ ! for ethene, yin/adm jr., 12/95
+HB1 CP1 330.000 1.0800 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CT1 330.000 1.0800 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB2 CT2 330.000 1.0800 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+!HB3 CT3 330.000 1.0800 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HP CA 340.000 1.0800 ! ALLOW ARO
+ ! phe,tyr JES 8/25/89
+HR1 CPH1 375.000 1.0830 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH2 340.000 1.0900 ! ALLOW ARO
+ ! his, adm jr., 6/28/29
+HR2 CPH2 333.000 1.0700 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR3 CPH1 365.000 1.0830 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+N C 260.000 1.3000 ! ALLOW PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 320.000 1.4340 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP3 320.000 1.4550 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2 C 450.000 1.3650 ! ALLOW PEP POL ARO
+ ! mp2/6-311g** mgua vib. data, adm jr., 1/04
+NC2 CT2 390.000 1.4900 ! ALLOW ALI POL
+ ! mp2/6-311g** mgua vib. data, adm jr., 1/04
+NC2 CT3 390.000 1.4900 ! ALLOW ALI POL
+ ! mp2/6-311g** mgua vib. data, adm jr., 1/04
+NC2 HC 455.000 1.0000 ! ALLOW POL
+ ! 405.0->455.0 GUANIDINIUM (KK)
+NH1 C 370.000 1.3450 ! ALLOW PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT1 320.000 1.4300 ! ALLOW ALI PEP POL ARO
+ ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1 CT2 320.000 1.4300 ! ALLOW ALI PEP POL ARO
+ ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1 CT3 320.000 1.4300 ! ALLOW ALI PEP POL ARO
+ ! NMA Gas & Liquid Phase IR Spectra (LK)
+NH1 H 440.000 0.9970 ! ALLOW PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 HC 405.000 0.9800 ! ALLOW PEP POL ARO
+ ! (DS)
+NH2 CC 430.000 1.3600 ! ALLOW PEP POL ARO
+ ! adm jr. 4/10/91, acetamide
+NH2 CT2 240.000 1.4550
+ ! from NH2 CT3, neutral glycine, adm jr.
+NH2 CT3 240.000 1.4550 ! ALLOW POL
+ ! methylamine geom/freq, adm jr., 6/2/92
+NH2 H 480.000 1.0000 ! ALLOW POL
+ ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2 HC 460.000 1.0000 ! ALLOW POL
+ ! methylamine geom/freq, adm jr., 6/2/92
+NH3 CT1 200.000 1.4800 ! ALLOW ALI POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3 CT2 200.000 1.4800 ! ALLOW ALI POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3 CT3 200.000 1.4800 ! ALLOW ALI POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3 HC 403.000 1.0400 ! ALLOW POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NP CP1 320.000 1.4850 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP3 320.000 1.5020 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP HC 460.000 1.0060 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1 CPH1 400.000 1.3800 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR1 CPH2 400.000 1.3600 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR1 H 466.000 1.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR2 CPH1 400.000 1.3800 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR2 CPH2 400.000 1.3200 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR3 CPH1 380.000 1.3700 ! ALLOW ARO
+ ! his, adm jr., 6/28/90
+NR3 CPH2 380.000 1.3200 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 H 453.000 1.0000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+O C 620.000 1.2300 ! ALLOW PEP POL ARO
+ ! Peptide geometry, condensed phase (LK)
+O CC 650.000 1.2300 ! ALLOW PEP POL ARO
+ ! adm jr. 4/10/91, acetamide
+OB CC 750.000 1.2200 ! ALLOW PEP POL ARO
+ ! adm jr., 10/17/90, acetic acid vibrations and geom.
+OB CD 750.000 1.2200 ! ALLOW PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OC CA 525.000 1.2600 ! ALLOW PEP POL ARO ION
+ ! adm jr. 8/27/91, phenoxide
+OC CC 525.000 1.2600 ! ALLOW PEP POL ARO ION
+ ! adm jr. 7/23/91, acetic acid
+OC CT2 450.000 1.3300 ! ALLOW ALC
+ ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC CT3 450.000 1.3300 ! ALLOW ALC
+ ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1 CA 334.300 1.4110 ! ALLOW ARO ALC
+ ! MeOH, EMB 10/10/89,
+OH1 CD 230.000 1.4000 ! ALLOW PEP POL ARO ALC
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OH1 CT1 428.000 1.4200 ! ALLOW ALI ALC ARO
+ ! methanol vib fit EMB 11/21/89
+OH1 CT2 428.000 1.4200 ! ALLOW ALI ALC ARO
+ ! methanol vib fit EMB 11/21/89
+OH1 CT3 428.000 1.4200 ! ALLOW ALI ALC ARO
+ ! methanol vib fit EMB 11/21/89
+OH1 H 545.000 0.9600 ! ALLOW ALC ARO
+ ! EMB 11/21/89 methanol vib fit
+OS CD 150.000 1.3340 ! ALLOW POL PEP
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OS CT3 340.000 1.4300 ! ALLOW POL PEP
+ ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+S CT2 198.000 1.8180 ! ALLOW ALI SUL ION
+ ! fitted to C-S s 9/26/92 (FL)
+S CT3 240.000 1.8160 ! ALLOW ALI SUL ION
+ ! fitted to C-S s 9/26/92 (FL)
+S HS 275.000 1.3250 ! ALLOW SUL ION
+ ! methanethiol pure solvent, adm jr., 6/22/92
+SM CT2 214.000 1.8160 ! ALLOW SUL ION
+ ! improved CSSC surface in DMDS 5/15/92 (FL)
+SM CT3 214.000 1.8160 ! ALLOW SUL ION
+ ! improved CSSC surface in DMDS 5/15/92 (FL)
+SM SM 173.000 2.0290 ! ALLOW SUL ION
+ ! improved CSSC surface in DMDS 5/15/92 (FL)
+SS CS 205.000 1.8360 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HR1 CD 330.000 1.1100 ! acetaldehyde, benzaldehyde, 3ALP
+O CD 720.000 1.2050 ! acetaldehyde, benzaldehyde, 3ALP. from stream/toppar_all27_na_bkb_modifications.str
+CT2A CT1 222.500 1.5380 ! from CT2 CT1, Zhu
+CT2 CT2A 222.500 1.5300 ! from CT2 CT2, Zhu
+CT2A HA2 309.000 1.1110 ! from HA2 CT2, Zhu
+CT2A CPH1 229.630 1.5000 ! from CT2 CPH1, Zhu
+!ASP, CT2->CT2A
+CT2A CC 200.000 1.5220 ! from CT2 CC, jshim
+! RESI CYSM and PRES CYSD
+CT1 CS 190.000 1.5380 ! from CT3 CS but lengthened; compare CT3 CT2 with CT2 CT1; kevo
+
+ANGLES
+!
+!V(angle) = Ktheta(Theta - Theta0)**2
+!
+!V(Urey-Bradley) = Kub(S - S0)**2
+!
+!Ktheta: kcal/mole/rad**2
+!Theta0: degrees
+!Kub: kcal/mole/A**2 (Urey-Bradley)
+!S0: A
+!
+!atom types Ktheta Theta0 Kub S0
+!
+H NH2 CT1 50.000 111.00 ! From LSN HC-NH2-CT2
+H NH2 CT2 50.000 111.00 ! From LSN HC-NH2-CT2, Neutral Gly Nterminus
+NH2 CT1 CT1 67.700 110.00 ! From LSN NH2-CT2-CT2
+NH2 CT1 CT2 67.700 110.00 ! From LSN NH2-CT2-CT2
+NH2 CT1 CT3 67.700 110.00 ! From LSN NH2-CT2-CT2
+CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1
+CT3 CT1 CD 52.000 108.00 ! Ala cter
+NH2 CT1 HB1 38.000 109.50 50.00 2.1400 ! From LSN NH2-CT2-HA
+NH2 CT1 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C
+NH2 CT2 C 50.000 107.00 ! From ALA Dipep. NH1-CT2-C, Neutral Gly Nterminus
+
+!
+!Indole/Tryptophan
+CAI CAI CA 40.000 120.00 35.00 2.41620 ! from CA CA CA
+CAI CA CA 40.000 120.00 35.00 2.41620 ! from CA CA CA
+CPT CA CA 50.000 113.20 ! atm, methylindole, 1/17/04
+CPT CPT CA 50.000 110.00 ! atm, methylindole, 1/17/04
+CPT CAI CA 50.000 113.20 ! atm, methylindole, 1/17/04
+CPT CPT CAI 50.000 110.00 ! atm, methylindole, 1/17/04
+CPT CY CA 85.000 106.40 25.00 2.26100 ! atm, methylindole, 1/17/04
+CPT NY CA 85.000 112.00 ! atm, methylindole, 1/17/04
+CT2 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA
+CT2 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04
+CT3 CY CA 30.000 127.00 ! atm, methylindole, CT3 CY CA
+CT3 CY CPT 30.000 126.70 ! atm, methylindole, 1/17/04
+CY CPT CA 130.000 133.50 ! atm, methylindole, 1/17/04
+CY CPT CAI 130.000 133.50 ! atm, methylindole, 1/17/04
+CY CPT CPT 85.000 108.00 ! atm, methylindole, 1/17/04
+CY CT2 CT1 58.350 114.00 ! from TRP crystal, JWK
+CY CT2 CT3 58.350 114.00 ! from TRP crystal, JWK
+H NY CA 28.000 126.00 ! trp, adm jr., 12/30/91
+H NY CAI 28.000 126.00 ! trp, adm jr., 12/30/91
+H NY CPT 28.000 126.00 ! trp, adm jr., 12/30/91
+HA2 CT2 CY 55.000 109.50 ! atm, methylindole, 1/17/04
+HA3 CT3 CY 55.000 109.50 ! atm, methylindole, 1/17/04
+HP CA CAI 30.000 120.00 22.00 2.15250 ! from HP CA CA
+HP CAI CA 30.000 120.00 22.00 2.15250 ! from HP CA CA
+HP CA CPT 30.000 122.00 22.00 2.14600 ! trp, adm jr., 12/30/91
+HP CAI CPT 30.000 122.00 22.00 2.14600 ! from HP CA CPT
+HP CA CY 32.000 125.00 25.00 2.17300 ! JWK 05/14/91 new theta0 and r0UB from indole
+HP CY CA 32.000 126.40 25.00 2.18600 ! trp, adm jr., 12/30/91
+HP CY CPT 32.000 126.40 25.00 2.25500 ! JWK 05/14/91 new theta0 and r0UB from indole
+NY CA CY 85.000 110.50 25.00 2.24000 ! trp, adm jr., 12/30/91
+NY CA HP 32.000 125.00 25.00 2.17700 ! JWK 05/14/91 new theta0 and r0UB from indole
+NY CPT CA 130.000 129.50 ! atm, methylindole, 1/17/04
+NY CPT CAI 130.000 129.50 ! atm, methylindole, 1/17/04
+NY CPT CPT 95.000 107.40 ! atm, methylindole, 1/17/04
+CA CA CA 40.000 120.00 35.00 2.41620 ! ALLOW ARO
+ ! JES 8/25/89
+CE1 CE1 CT2 48.00 123.50 !
+ ! for 2-butene, yin/adm jr., 12/95
+CE1 CE1 CT3 48.00 123.50 !
+ ! for 2-butene, yin/adm jr., 12/95
+CE1 CT2 CT3 32.00 112.20 !
+ ! for 1-butene; from propene, yin/adm jr., 12/95
+CE2 CE1 CT2 48.00 126.00 !
+ ! for 1-butene; from propene, yin/adm jr., 12/95
+CE2 CE1 CT3 47.00 125.20 !
+ ! for propene, yin/adm jr., 12/95
+CP1 N C 60.000 117.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP1 C 52.000 112.3000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP1 CC 52.000 112.3000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP1 CD 50.000 112.3000 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP2 CP1 70.000 108.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 CP2 CP2 70.000 108.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N C 60.000 117.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N CP1 100.000 114.2000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 NP CP1 100.000 111.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH2 NR1 CPH1 130.000 107.5000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+CPH2 NR2 CPH1 130.000 104.0000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+CPH2 NR3 CPH1 145.000 108.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+CT1 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+CT1 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 6/27/2012, for Thr with CT1 patch
+CT1 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT1 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO
+ ! PARALLH19 (JES)
+CT1 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT1 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT1 CT2 CPH1 58.350 113.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT1 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+CT1 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+CT2 CA CA 45.800 122.3000 ! ALLOW ALI ARO
+ ! PARALLH19 (JES)
+CT2 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT2 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+CT2 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2A CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2 CT1 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT2 CT1 CT1 53.350 111.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT2 CT2 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! from CT2 CT1 C, for lactams, adm jr.
+CT2 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT3 CT2 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+CT2 CT2 CD 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT2A CT2 CD 52.000 108.0000 ! for GLUP, ZHU
+CT2 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+CT2 CT2 CT2 58.350 113.60 11.16 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT2 CT3 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+CT2 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO
+ ! 107.5->120.0 to make planar Arg (KK)
+CT2 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+CT2 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT3 CA CA 45.800 122.3000 ! ALLOW ALI ARO
+ ! toluene, adm jr., 3/7/92
+CT3 CPH1 CPH1 45.800 130.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC=>CT2CA CA,BA=> CRYSTALS
+CT3 CT1 C 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+CT3 CT1 CC 52.000 108.0000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/09/92, for ALA cter
+CT3 CT1 CT1 53.350 108.50 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT1 CT2 53.350 114.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT1 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT2 CA 51.800 107.5000 ! ALLOW ALI ARO
+ ! ethylbenzene, adm jr., 3/7/92
+CT3 CT2 CPH1 58.350 113.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, from CT2CT2CT, U-B omitted
+CT3 CT2 CT1 58.350 113.50 11.16 2.56100 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+CT3 CT2 CT2 58.000 115.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 CT2 CT3 53.350 114.00 8.00 2.56100 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CT3 NC2 C 62.300 120.0000 ! ALLOW ALI POL PEP ARO
+ ! methylguanidinium, adm jr., 3/26/92
+CT3 NH1 C 50.000 120.0000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+CT3 OS CD 40.000 109.60 30.00 2.26510 ! ALLOW POL PEP
+ ! adm jr. 5/02/91, acetic acid pure solvent
+CT3 S CT2 34.000 95.0000 ! ALLOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+H NH1 C 34.000 123.0000 ! ALLOW PEP POL ARO
+ ! NMA Vib Modes (LK)
+H NH1 CT1 35.000 117.0000 ! ALLOW PEP POL ARO ALI
+ ! NMA Vibrational Modes (LK)
+H NH1 CT2 35.000 117.0000 ! ALLOW PEP POL ARO ALI
+ ! NMA Vibrational Modes (LK)
+H NH1 CT3 35.000 117.0000 ! ALLOW PEP POL ARO ALI
+ ! NMA Vibrational Modes (LK)
+H NH2 CC 50.000 120.0000 ! ALLOW POL PEP ARO
+ ! his, adm jr. 8/13/90 acetamide geometry and vibrations
+H NH2 H 23.000 120.0000 ! ALLOW POL
+ ! adm jr. 8/13/90 acetamide geometry and vibrations
+H NR1 CPH1 30.000 125.50 20.00 2.15000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+H NR1 CPH2 30.000 127.00 20.00 2.14000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+H NR3 CPH1 25.000 126.00 15.00 2.13000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+H NR3 CPH2 25.000 126.00 15.00 2.09000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+H OH1 CA 65.000 108.0000 ! ALLOW ALC ARO
+ ! JES 8/25/89 phenol
+H OH1 CD 55.000 115.0000 ! ALLOW ALC ARO PEP POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+H OH1 CT1 57.500 106.0000 ! ALLOW ALC ARO ALI
+ ! methanol vib fit EMB 11/21/89
+H OH1 CT2 57.500 106.0000 ! ALLOW ALC ARO ALI
+ ! methanol vib fit EMB 11/21/89
+H OH1 CT3 57.500 106.0000 ! ALLOW ALC ARO ALI
+ ! methanol vib fit EMB 11/21/89
+HA2 CP2 CP1 33.430 110.10 22.53 2.17900 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP2 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP2 CP3 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP3 CP2 26.500 110.10 22.53 2.17900 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP3 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CS CT3 34.600 110.10 22.53 2.17900 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA2 CS HA2 35.500 108.40 14.00 1.77500 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA3 CS HA3 35.500 108.40 14.00 1.77500 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA1 CT1 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA1 CT1 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HA1 CT1 CT1 34.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA1 CT1 CT2 34.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA1 CT1 CT3 34.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA1 CT1 HA1 35.500 109.00 5.40 1.80200 ! TEST for test cpd
+ ! based on HA CT2 HA
+HA2 CT2 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA2 CT2 CA 49.300 107.5000 ! ALLOW ALI ARO
+ ! PARALLH19 (JES)
+HA2 CT2 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA2 CT2 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HA2 CT2 CE1 45.00 111.50 !
+ ! for 1-butene; from propene, yin/adm jr., 12/95
+HA2 CT2 CPH1 33.430 109.5000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA2 CT2 CT1 26.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+HA2 CT2 CT2 26.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA2 CT2 CT3 34.600 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA2 CT2 HA2 35.500 109.00 5.40 1.80200 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA3 CT3 C 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! alanine dipeptide, LK, replaced, adm jr., 5/09/91
+HA3 CT3 CA 49.300 107.5000 ! ALLOW ALI ARO
+ ! toluene, adm jr. 3/7/92
+HA3 CT3 CC 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HA3 CT3 CD 33.000 109.50 30.00 2.16300 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HA3 CT3 CE1 42.00 111.50 !
+ ! for 2-butene, yin/adm jr., 12/95
+HA3 CT3 CPH1 33.430 109.5000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, from CT2CT2HA, U-B OMITTED
+HA3 CT3 CS 34.600 110.10 22.53 2.17900 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA3 CT3 CT1 33.430 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane frequencies (MJF), alkane geometries (SF)
+HA3 CT3 CT2 34.600 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA3 CT3 CT3 37.500 110.10 22.53 2.17900 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HA3 CT3 HA3 35.500 108.40 5.40 1.80200 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+HE1 CE1 CE1 52.00 119.50 !
+ ! for 2-butene, yin/adm jr., 12/95
+HE1 CE1 CE2 42.00 118.00 !
+ ! for propene, yin/adm jr., 12/95
+HE1 CE1 CT2 40.00 116.00 !
+ ! for 1-butene; from propene, yin/adm jr., 12/95
+HE1 CE1 CT3 22.00 117.00 !
+ ! for propene, yin/adm jr., 12/95
+HE2 CE2 CE1 45.00 120.50 !
+ ! for propene, yin/adm jr., 12/95
+HE2 CE2 CE2 55.50 120.50 !
+ ! for ethene, yin/adm jr., 12/95
+HE2 CE2 HE2 19.00 119.00 !
+ ! for propene, yin/adm jr., 12/95
+HB1 CP1 C 50.000 112.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CP1 CC 50.000 112.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CP1 CD 50.000 112.0000 ! ALLOW PEP POL PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CP1 CP2 35.000 118.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CT1 C 50.000 109.5000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB1 CT1 CC 50.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB1 CT1 CD 50.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB2 CT2 C 50.000 109.5000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB2 CT2 CC 50.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+HB2 CT2 CD 50.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+HB2 CT2 HB2 36.000 115.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HC NC2 C 49.000 120.0000 ! ALLOW POL PEP ARO
+ ! 35.3->49.0 GUANIDINIUM (KK)
+HC NC2 CT2 40.400 120.0000 ! ALLOW POL ALI
+ ! 107.5->120.0 to make planar Arg (KK)
+HC NC2 CT3 40.400 120.0000 ! ALLOW POL ALI
+ ! methylguanidinium, adm jr., 3/26/92
+HC NC2 HC 25.000 120.0000 ! ALLOW POL
+ ! 40.0->25.0 GUANIDINIUM (KK)
+HC NH2 CT2 50.000 111.0000 ! ALLOW POL
+ ! from HC NH2 CT3, neutral glycine, adm jr.
+HC NH2 CT3 50.000 111.0000 ! ALLOW POL
+ ! methylamine geom/freq, adm jr., 6/2/92
+HC NH2 HC 39.000 106.5000 ! ALLOW POL
+ ! 40.0->25.0 GUANIDINIUM (KK)
+HC NH3 CT1 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+HC NH3 CT2 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+HC NH3 CT3 30.000 109.50 20.00 2.07400 ! ALLOW POL ALI
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+HC NH3 HC 44.000 109.5000 ! ALLOW POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+HC NP CP1 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP3 33.000 109.50 4.00 2.05600 ! ALLOW POL ALI PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP HC 51.000 107.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP CA CA 30.000 120.00 22.00 2.15250 ! ALLOW ARO
+ ! JES 8/25/89 benzene
+HR1 CPH1 CPH1 22.000 130.00 15.00 2.21500 ! ALLOW ARO
+ ! adm jr., 6/27/90, his
+HR3 CPH1 CPH1 25.000 130.00 20.00 2.20000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS S CT2 38.800 95.0000 ! ALLOW SUL ION ALI
+ ! methanethiol pure solvent, adm jr., 6/22/92
+HS S CT3 43.000 95.0000 ! ALLOW SUL ION ALI
+ ! methanethiol pure solvent, adm jr., 6/22/92
+N C CP1 20.000 112.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT1 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT2 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT3 20.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 C 50.000 108.2000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 CC 50.000 108.2000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 CD 50.000 108.2000 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 CP2 70.000 110.8000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP1 HB1 48.000 112.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP3 CP2 70.000 110.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CP3 HA2 48.000 108.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2 C NC2 40.000 120.00 70.00 2.31
+ ! mp2/6-311g** mgua vib data, adm jr., 1/04
+ ! N-N distances: 2.29001, 2.31146, 2.33240
+NC2 CT2 CT2 67.700 107.5000 ! ALLOW ALI POL
+ ! arg, (DS)
+NC2 CT2 HA2 56.500 107.5000 ! ALLOW ALI POL
+ ! mp2/6-311g** mgua vib data, adm jr., 1/04
+NC2 CT3 HA3 56.5000 107.5000 ! ALLOW ALI POL
+ ! mp2/6-311g** mgua vib data, adm jr., 1/04
+NH1 C CP1 80.000 116.5000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CT1 80.000 116.5000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+NH1 C CT2 80.000 116.5000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+NH1 C CT3 80.000 116.5000 ! ALLOW ALI PEP POL ARO
+ ! NMA Vib Modes (LK)
+NH1 CT1 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT1 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH1 CT1 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 5/02/91, acetic acid pure solvent
+NH1 CT1 CT1 70.000 113.5000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT1 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT1 CT3 70.000 113.5000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT2 C 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT2 CC 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 5/20/92, for asn,asp,gln,glu and cters
+NH1 CT2 CD 50.000 107.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 5/02/91, acetic acid pure solvent
+NH1 CT2 CT2 70.000 113.5000 ! ALLOW ALI PEP POL ARO
+ ! from NH1 CT1 CT2, for lactams, adm jr.
+NH1 CT2 HA2 51.500 109.5000 ! ALLOW ALI PEP POL ARO
+ ! from NH1 CT3 HA, for lactams, adm jr.
+NH1 CT2 HB2 48.000 108.0000 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 CT3 HA3 51.500 109.5000 ! ALLOW ALI PEP POL ARO
+ ! NMA crystal (JCS)
+NH2 CC CP1 80.000 112.5000 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CT1 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2 CC CT2 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2 CC CT3 50.000 116.50 50.00 2.45000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 8/13/90 acetamide geometry and vibrations
+NH2 CC HA1 44.000 111.00 50.00 1.98000 ! ALLOW POL
+ ! adm jr., 5/13/91, formamide geometry and vibrations
+NH2 CT2 HB2 38.000 109.50 50.00 2.14000
+ !from NH2 CT3 HA, neutral glycine, adm jr.
+NH2 CT2 CD 52.000 108.0000
+ !from CT2 CT2 CD, neutral glycine, adm jr.
+NH2 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL
+ !from NH3 CT2 CT2, neutral lysine
+NH2 CT2 HA2 38.000 109.50 50.00 2.14000
+ !from NH2 CT3 HA, neutral lysine
+NH2 CT3 HA3 38.000 109.50 50.00 2.14000 ! ALLOW POL
+ ! methylamine geom/freq, adm jr., 6/2/92
+NH3 CT1 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI
+ ! new aliphatics, adm jr., 2/3/92
+NH3 CT1 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3 CT1 CT1 67.700 110.0000 ! ALLOW ALI POL
+ ! new aliphatics, adm jr., 2/3/92
+NH3 CT1 CT2 67.700 110.0000 ! ALLOW ALI POL
+ ! new aliphatics, adm jr., 2/3/92
+NH3 CT1 CT3 67.700 110.0000 ! ALLOW ALI POL
+ ! new aliphatics, adm jr., 2/3/92
+NH3 CT1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP
+ ! new aliphatics, adm jr., 2/3/92
+NH3 CT2 C 43.700 110.0000 ! ALLOW PEP POL ARO ALI
+ ! alanine (JCS)
+NH3 CT2 CC 43.700 110.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+NH3 CT2 CD 43.700 110.0000 ! ALLOW PEP POL ARO ALI
+ ! adm jr. 5/02/91, acetic acid pure solvent
+NH3 CT2 CT2 67.700 110.0000 ! ALLOW ALI POL
+ ! methylammonium
+NH3 CT2 CT3 67.700 110.0000 ! ALLOW ALI POL
+ ! ethylammonium
+NH3 CT2 HA2 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NH3 CT2 HB2 51.500 107.5000 ! ALLOW ALI POL PEP
+ ! for use on NTER -- from NH3 CT2HA (JCS) -- (LK)
+NH3 CT3 HA3 45.000 107.50 35.00 2.10100 ! ALLOW ALI POL
+ ! new stretch and bend; methylammonium (KK 03/10/92)
+NP CP1 C 50.000 106.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 CC 50.000 106.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 CD 50.000 106.0000 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 CP2 70.000 108.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 HB1 51.500 107.5000 ! ALLOW ALI POL PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP3 CP2 70.000 108.5000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP3 HA2 51.500 109.1500 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1 CPH1 CPH1 130.000 106.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR1 CPH1 CT2 45.800 124.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1 CPH1 CT3 45.800 124.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR1 CPH1 HR3 25.000 124.00 20.00 2.14000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1 CPH2 HR1 25.000 122.50 20.00 2.14000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR2 CPH1 CPH1 130.000 110.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR2 CPH1 CT2 45.800 120.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR2 CPH1 HR3 25.000 120.00 20.00 2.14000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2 CPH2 HR1 25.000 125.00 20.00 2.12000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR2 CPH2 NR1 130.000 112.5000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH1 CPH1 145.000 108.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR3 CPH1 CT2 45.800 122.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FC FROM CA CT2CT
+NR3 CPH1 HR1 22.000 122.00 15.00 2.18000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH2 HR2 32.000 126.00 25.00 2.14000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH2 NR3 145.000 108.0000 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+O C CP1 80.000 118.0000 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CT1 80.000 121.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT2 80.000 121.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT3 80.000 121.0000 ! ALLOW ALI PEP POL ARO
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C H 50.000 121.7000 ! ALLOW PEP POL ARO
+ ! acetaldehyde (JCS)
+O C N 80.000 122.5000 ! ALLOW PRO PEP POL ARO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C NH1 80.000 122.5000 ! ALLOW PEP POL ARO
+ ! NMA Vib Modes (LK)
+O CC CP1 80.000 118.0000 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CT1 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/10/91, acetamide update
+O CC CT2 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/10/91, acetamide update
+O CC CT3 15.000 121.00 50.00 2.44000 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 4/10/91, acetamide update
+O CC HA1 44.000 122.0000 ! ALLOW POL
+ ! adm jr., 5/13/91, formamide geometry and vibrations
+O CC NH2 75.000 122.50 50.00 2.37000 ! ALLOW POL PEP ARO
+ ! adm jr. 4/10/91, acetamide update
+OB CD CP1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OB CD CT1 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OB CD CT2 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OB CD CT3 70.000 125.00 20.00 2.44200 ! ALLOW ALI PEP POL ARO
+ ! adm jr. 5/02/91, acetic acid pure solvent
+OC CA CA 40.000 120.0000 ! ALLOW POL ARO
+ ! adm jr. 8/27/91, phenoxide
+OC CC CP1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC CC CT1 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
+ ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC CC CT2 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
+ ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC CC CT3 40.000 118.00 50.00 2.38800 ! ALLOW ALI PEP POL ARO ION
+ ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC CC OC 100.000 124.00 70.00 2.22500 ! ALLOW POL ION PEP ARO
+ ! adm jr. 7/23/91, correction, ACETATE (KK)
+OC CT2 CT3 65.000 122.0000 ! ALLOW ALC
+ ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC CT2 HA2 65.000 118.3000 ! ALLOW ALC
+ ! ethoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OC CT3 HA3 65.000 118.3000 ! ALLOW ALC
+ ! methoxide 6-31+G* geom/freq, adm jr., 6/1/92
+OH1 CA CA 45.200 120.0000 ! ALLOW ARO ALC
+ ! PARALLH19 WITH [122.3] (JES)
+OH1 CD CT2 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC
+ ! adm jr, 10/17/90, acetic acid vibrations
+OH1 CD CT3 55.000 110.5000 ! ALLOW ALI PEP POL ARO ALC
+ ! adm jr, 10/17/90, acetic acid vibrations
+OH1 CD OB 50.000 123.00 210.00 2.26200 ! ALLOW PEP POL ARO ALC
+ ! adm jr, 10/17/90, acetic acid vibrations
+OH1 CT1 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT1 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT1 HA1 45.900 108.8900 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT2 CT1 75.700 110.1000 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT2 CT2 75.700 110.1000 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT2 CT3 75.700 110.1000 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT2 HA2 45.900 108.8900 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OH1 CT3 HA3 45.900 108.8900 ! ALLOW ALI ALC ARO
+ ! MeOH, EMB, 10/10/89
+OS CD CP1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OS CD CT1 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
+ ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS CD CT2 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
+ ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS CD CT3 55.000 109.00 20.00 2.32600 ! ALLOW POL PEP
+ ! adm jr., 4/05/91, for PRES CT1 from methylacetate
+OS CD OB 90.000 125.90 160.00 2.25760 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+OS CT2 HA2 60.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+OS CT3 HA3 60.000 109.5000 ! ALLOW PEP POL
+ ! adm jr. 4/05/91, for PRES CT1 from methyl acetate
+S CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION
+ ! as in expt.MeEtS & DALC crystal, 5/15/92
+S CT2 CT2 58.000 114.5000 ! ALLOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+S CT2 CT3 58.000 114.5000 ! ALLOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+S CT2 HA2 46.100 111.3000 ! ALLOW ALI SUL ION
+ ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+S CT3 HA3 46.100 111.3000 ! ALLOW ALI SUL ION
+ ! vib. freq. and HF/6-31G* geo. (DTN) 8/24/90
+SM CT2 CT1 58.000 112.5000 ! ALLOW ALI SUL ION
+ ! as in expt.MeEtS & DALC crystal, 5/15/92
+SM CT2 CT3 58.000 112.5000 ! ALLOW ALI SUL ION
+ ! diethyldisulfide, as in expt.MeEtS & DALC crystal, 5/15/92
+SM CT2 HA2 38.000 111.0000 ! ALLOW ALI SUL ION
+ ! new S-S atom type 8/24/90
+SM CT3 HA3 38.000 111.0000 ! ALLOW ALI SUL ION
+ ! new S-S atom type 8/24/90
+SM SM CT2 72.500 103.3000 ! ALLOW ALI SUL ION
+ ! expt. dimethyldisulfide, 3/26/92 (FL)
+SM SM CT3 72.500 103.3000 ! ALLOW ALI SUL ION
+ ! expt. dimethyldisulfide, 3/26/92 (FL)
+SS CS CT3 55.000 118.0000 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+SS CS HA2 40.000 112.3000 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+SS CS HA3 40.000 112.3000 ! ALLOW SUL
+ ! methylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+O CD HR1 75.000 121.0000 ! acetaldehyde, benzaldehyde, 3ALP, retinal
+!For GLU/HSP, Zhu
+NH1 CT1 CT2A 70.000 113.5000 ! from NH1 CT1 CT2
+HB1 CT1 CT2A 35.000 111.0000 ! from HB1 CT1 CT2
+CT2A CT1 C 52.000 108.0000 ! from CT2 CT1 C
+CT1 CT2A HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT1
+CT1 CT2A CT2 58.350 113.5000 11.16 2.56100 ! from CT2 CT2 CT1
+HA2 CT2A HA2 35.500 109.0000 5.40 1.80200 ! from HA2 CT2 HA2
+HA2 CT2A CT2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2
+CT2A CT2 HA2 26.500 110.1000 22.53 2.17900 ! from HA2 CT2 CT2
+CT2A CT2 CC 52.000 108.0000 ! from CT2 CT2 CC
+CT1 CT2A CPH1 58.350 113.0000 ! from CT1 CT2 CPH1
+HA2 CT2A CPH1 33.430 109.5000 ! from HA2 CT2 CPH1
+CT2A CPH1 CPH1 45.800 130.0000 ! from CT2 CPH1 CPH1
+CT2A CPH1 NR3 45.800 122.0000 ! from NR3 CPH1 CT2
+!ASP, CT2->CT2A, jshim
+CT1 CT2A CC 52.000 108.0000 ! from CT1 CT2 CC
+HA2 CT2A CC 33.000 109.5000 30.00 2.16300 ! from HA2 CT2 CC
+OC CC CT2A 40.000 118.0000 50.00 2.38800 ! from OC CC CT2
+NH3 CT1 CT2A 67.700 110.0000 ! from NH3 CT1 CT2
+CT2A CT1 CD 52.000 108.0000 ! from CT2 CT1 CD
+! RESI CYSM and PRES CYSD
+NH2 CT1 CS 67.700 110.0000 ! from NH2 CT1 CT2 , kevo
+CS CT1 C 52.000 108.0000 ! from CT2 CT1 C , kevo
+CS CT1 CC 52.000 108.0000 ! from CT2 CT1 CC , kevo
+CS CT1 CD 52.000 108.0000 ! from CT2 CT1 CD , kevo
+HB1 CT1 CS 35.000 111.0000 ! from HB1 CT1 CT2 , kevo
+NH1 CT1 CS 70.000 113.5000 ! from NH1 CT1 CT2 , kevo
+NH3 CT1 CS 67.700 110.0000 ! from NH3 CT1 CT2 , kevo
+SS CS CT1 55.000 118.0000 ! from SS CS CT3 , kevo
+HA2 CS CT1 34.600 110.10 22.53 2.17900 ! from HA2 CS CT3 to be consistent with SS CS CT1, kevo
+! PRES SERD
+OC CT2 CT1 65.000 122.0000 ! from OC CT2 CT3 , kevo
+
+DIHEDRALS
+!
+!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
+!
+!Kchi: kcal/mole
+!n: multiplicity
+!delta: degrees
+!
+!atom types Kchi n delta
+!
+!Neutral N terminus
+NH2 CT1 C O 0.0000 1 0.00
+NH2 CT2 C O 0.0000 1 0.00 ! Neutral Gly Nterminus
+NH2 CT1 C NH1 0.0000 1 0.00
+NH2 CT2 C NH1 0.0000 1 0.00 ! Neutral Gly Nterminus
+H NH2 CT1 CT1 0.0000 1 0.00
+H NH2 CT1 C 0.0000 1 0.00
+H NH2 CT2 C 0.0000 1 0.00 ! Neutral Gly Nterminus
+H NH2 CT1 HB1 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA
+H NH2 CT2 HB2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-HA, Neutral Gly Nterminus
+H NH2 CT1 CT2 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2
+H NH2 CT1 CT3 0.1100 3 0.00 ! From LSN HC-NH2-CT2-CT2
+!Indole/Tryptophan
+CAI CA CA CAI 3.1000 2 180.00 ! from CA CA CA CA
+CA CPT CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CAI CPT CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CA CY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CA CY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CA NY CPT CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CPT CA CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
+CPT CPT CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
+CA NY CPT CAI 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+CPT CAI CA CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
+CPT CPT CAI CA 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
+CPT CPT CY CA 5.0000 2 180.00 ! atm, methylindole, 1/17/04
+CPT CPT NY CA 6.5000 2 180.00 ! atm, methylindole, 1/17/04
+CT3 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5
+CT3 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5
+CT3 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth
+CT2 CY CPT CA 2.5000 2 180.00 ! atm, methylindole, r6r5
+CT2 CY CPT CAI 2.5000 2 180.00 ! atm, methylindole, r6r5
+CT2 CY CPT CPT 3.0000 2 180.00 ! atm, methylindole, meth
+CY CA NY CPT 6.0000 2 180.00 ! atm, methylindole, 1/17/04
+CY CPT CA CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
+CY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
+CY CPT CAI CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04
+CY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04
+H NY CA CY 0.0500 2 180.00 ! atm, methylindole, 1/17/04
+H NY CPT CA 0.2000 2 180.00 ! atm, methylindole, 1/17/04
+H NY CPT CAI 0.2000 2 180.00 ! atm, methylindole, 1/17/04
+H NY CPT CPT 0.8500 2 180.00 ! atm, methylindole, 1/17/04
+HP CAI CA CA 4.2000 2 180.00 ! from HP CA CA CA
+HP CA CA CPT 3.0000 2 180.00 ! JWK 05/14/91 fit to indole
+HP CA CPT CPT 3.0000 2 180.00 ! JWK indole 05/14/91
+HP CA CPT CY 4.0000 2 180.00 ! atm, methylindole, 1/17/04
+HP CA CA CAI 4.2000 2 180.00 ! from HP CA CA CA
+HP CA CAI CPT 3.0000 2 180.00 ! from HP CA CA CPT
+HP CAI CA HP 2.4000 2 180.00 ! from HP CA CA HP
+HP CAI CPT CPT 3.0000 2 180.00 ! from HP CA CPT CPT
+HP CAI CPT CY 4.0000 2 180.00 ! from HP CA CPT CY, r6r5
+HP CA CY CPT 2.8000 2 180.00 ! adm jr., 12/30/91, for jwk
+HP CA CY CT3 1.2000 2 180.00 ! atm, methylindole
+HP CA CY CT2 1.2000 2 180.00 ! atm, methylindole
+HP CA NY CPT 2.6000 2 180.00 ! adm jr., 12/30/91, for jwk
+HP CA NY H 0.4000 2 180.00 ! JWK 05/14/91 fit to indole
+HP CY CA HP 1.0000 2 180.00 ! JWK 05/14/91 fit to indole
+HP CY CPT CA 2.8000 2 180.00 ! JWK 05/14/91 fit to indole
+HP CY CPT CAI 2.8000 2 180.00 ! JWK 05/14/91 fit to indole
+HP CY CPT CPT 2.6000 2 180.00 ! JWK 05/14/91 fit to indole
+NY CA CY CPT 5.0000 2 180.00 ! atm, methylindole, 1/17/04
+NY CA CY CT3 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3
+NY CA CY CT2 2.5000 2 180.00 ! atm, methylindole, from NY CA CY CT3
+NY CA CY HP 3.5000 2 180.00 ! JWK indole 05/14/91
+NY CPT CA CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04, r6r5
+NY CPT CA HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5
+NY CPT CPT CA 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly
+NY CPT CAI CA 3.0000 2 180.00 ! atm, methylindole, 1/17/04
+NY CPT CAI HP 3.0000 2 180.00 ! JWK 05/14/91 fit to indole, r6r5
+NY CPT CPT CAI 4.0000 2 180.00 ! atm, methylindole, 1/17/04, bfly
+NY CPT CPT CY 6.5000 2 180.00 ! JWK 05/14/91 fit to indole, r5 t1
+CT3 CT2 CY CA 0.3800 2 0.00 ! trp, from ethylbenzene, adm jr., 3/7/92
+CT3 CT2 CY CPT 0.2500 2 180.00 ! atm 1/14/04 3-ethylindole
+CT3 CT2 CY CPT 0.3000 3 0.00 ! atm 1/14/04 3-ethylindole
+HA3 CT3 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04
+HA3 CT3 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04
+HA2 CT2 CY CA 0.0100 3 0.00 ! atm, methylindole, 1/17/04
+HA2 CT2 CY CPT 0.2000 3 0.00 ! atm, methylindole, 1/17/04
+X CS SS X 0.0000 3 0.20 ! guess
+ !from methanethiol, HS S CT3 HA
+ !adm jr., 7/01
+C CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+C N CP1 C 0.8000 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CA CA CA CA 3.1000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89
+!CA CT2 CT1 C 0.0400 3 0.00 ! ALLOW ARO
+ ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CC CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CC CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
+ ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+CC CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+!CC CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
+! ! Alanine dipeptide; NMA; acetate; etc. adm jr., 3/3/93c
+CC CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL
+ ! Based on Gly3 data from graf et al, RB 7/1/11
+CD CP1 N C 0.0000 1 180.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CD CT1 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+!CD CT2 NH1 C 0.2000 1 180.00 ! ALLOW PEP POL
+! ! Alanine dipeptide; NMA; acetate; etc. backbon adm jr., 3/3/93c
+CD CT2 NH1 C 2.0000 1 180.00 ! ALLOW PEP POL
+ ! Based on Gly3 data from graf et al, RB 7/1/11
+CE1 CE1 CT3 HA3 0.0300 3 0.00 !
+ ! for butene, yin/adm jr., 12/95
+CE2 CE1 CT2 CT3 0.5000 1 180.00 !
+ ! 1-butene, adm jr., 2/00 update
+CE2 CE1 CT2 CT3 1.3000 3 180.00 !
+ ! 1-butene, adm jr., 2/00 update
+CE2 CE1 CT2 HA2 0.1200 3 0.00 !
+ ! for butene, yin/adm jr., 12/95
+CE2 CE1 CT3 HA3 0.0500 3 180.00 !
+ ! for propene, yin/adm jr., 12/95
+CP1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP1 C N CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N C CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N C CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N CP1 C 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N CP1 CC 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 N CP1 CP2 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 NP CP1 C 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CP3 NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CPH2 NR1 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+CPH2 NR2 CPH1 CPH1 14.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+CPH2 NR3 CPH1 CPH1 12.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+CT1 C N CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1 C N CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1 C N CP3 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1 C N CP3 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT1 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT1 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT1 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT1 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 C N CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 C N CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 C N CP3 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 C N CP3 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP
+ ! from CT2 C NH1 CT2, adm jr. 10/21/96
+CT2 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
+ ! from CT2 C NH1 CT2, adm jr. 10/21/96
+CT2 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 toluene and ethylbenzene
+CT2 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT2 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM HA CPH1 NR2 CPH2
+CT2 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+CT2 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT2 CT2 CPH1 CPH1 0.4000 1 0.00 ! ALLOW ARO
+ ! 4-methylimidazole 4-21G//6-31G* rot bar. ADM JR., 9/4/89
+!aliphatic chain parameters compatible with the revised side-chain parameters, from all22_carb>>all27_lip>>all31
+ ! lower butane gauche conformer
+CT2 CT2 CT2 CT2 0.10 2 180.00 ! alkane, 4/98, adm jr.
+CT2 CT2 CT2 CT2 0.15 4 0.00 ! alkane, 4/98, adm jr.
+CT2 CT2 CT2 CT2 0.10 6 180.00 ! alkane, 4/98, adm jr.
+CT2 CT2 CT2 CT3 0.10 2 180.00 ! alkane, 4/98, adm jr.
+CT2 CT2 CT2 CT3 0.15 4 0.00 ! alkane, 4/98, adm jr.
+CT2 CT2 CT2 CT3 0.10 6 180.00 ! alkane, 4/98, adm jr.
+!
+CT2 CT2 NH1 C 1.8000 1 0.00 ! ALLOW PEP
+ ! from CT2 CT1 NH1 C, for lactams, adm jr.
+CT2 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT2 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT2 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT2 SM SM CT2 1.0000 1 0.00 ! ALLOW ALI SUL ION
+ ! improved CSSC dihedral in DMDS 5/15/92 (FL)
+CT2 SM SM CT2 4.1000 2 0.00 ! ALLOW ALI SUL ION
+ ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL)
+CT2 SM SM CT2 0.9000 3 0.00 ! ALLOW ALI SUL ION
+ ! improved CSSC dihedral in DMDS 5/15/92 (FL)
+CT3 C N CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 C N CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 C N CP3 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 C N CP3 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 C NH1 CT1 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3 C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3 C NH1 CT2 1.6000 1 0.00 ! ALLOW PEP
+ ! for acetylated GLY N-terminus, adm jr.
+CT3 C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
+ ! for acetylated GLY N-terminus, adm jr.
+CT3 C NH1 CT3 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3 C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
+ ! toluene, adm jr., 3/7/92
+CT3 CE1 CE2 HE2 5.2000 2 180.00 !
+ ! for propene, yin/adm jr., 12/95
+CT3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM HA CPH1 NR1 CPH2
+CT3 CT1 NH1 C 1.8000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+CT3 CT2 CA CA 0.2300 2 180.00 ! ALLOW ARO ALI
+ ! ethylbenzene ethyl rotation, adm jr. 3/7/92
+CT3 CT2 CPH1 CPH1 0.2000 1 0.00 ! ALLOW ARO
+ ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3 CT2 CPH1 CPH1 0.2700 2 0.00 ! ALLOW ARO
+ ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
+ ! 4-ethylimidazole 4-21G rot bar, adm jr. 3/4/92
+CT3 CT2 S CT3 0.2400 1 180.00 ! ALOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+CT3 CT2 S CT3 0.3700 3 0.00 ! ALOW ALI SUL ION
+ ! DTN 8/24/90
+CT3 NH1 C CP1 1.6000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+CT3 NH1 C CT1 1.6000 1 0.00 ! ALLOW PEP
+ ! Revised to adjust NMA cis/trans energy difference. (LK)
+CT3 NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+CT3 S CT2 CT2 0.2400 1 180.00 ! ALOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+CT3 S CT2 CT2 0.3700 3 0.00 ! ALOW ALI SUL ION
+ ! expt. MeEtS, 3/26/92 (FL)
+CT3 SM SM CT3 1.0000 1 0.00 ! ALLOW ALI SUL ION
+ ! improved CSSC dihedral in DMDS 5/15/92 (FL)
+CT3 SM SM CT3 4.1000 2 0.00 ! ALLOW ALI SUL ION
+ ! mp 6-311G** dimethyldisulfide, 3/26/92 (FL)
+CT3 SM SM CT3 0.9000 3 0.00 ! ALLOW ALI SUL ION
+ ! improved CSSC dihedral in DMDS 5/15/92 (FL)
+H NH1 C CP1 2.5000 2 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H NH1 C CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+H NH1 C CT2 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+H NH1 C CT3 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+H NH1 CT1 C 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH1 CT1 CC 0.0000 1 0.00 ! ALLOW PEP POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+H NH1 CT1 CD 0.0000 1 0.00 ! ALLOW PEP POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+H NH1 CT1 CT1 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH1 CT1 CT2 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH1 CT1 CT3 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH1 CT2 C 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH1 CT2 CC 0.0000 1 0.00 ! ALLOW PEP POL
+ ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+H NH1 CT2 CD 0.0000 1 0.00 ! ALLOW PEP POL
+ ! adm jr. 5/02/91, acetic acid pure solvent
+H NH1 CT2 CT2 0.0000 1 0.00 ! ALLOW PEP
+ ! from H NH1 CT2 CT3, for lactams, adm jr.
+H NH1 CT2 CT3 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+H NH2 CC CT1 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
+ ! adm jr. 4/10/91, acetamide update
+H NH2 CC CT2 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
+ ! adm jr. 4/10/91, acetamide update
+H NH2 CC CT3 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
+ ! adm jr. 4/10/91, acetamide update
+H NH2 CC CP1 2.5000 2 180.00 ! ALLOW PEP POL ARO PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+H NR1 CPH1 CPH1 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 7/20/89
+H NR1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H NR1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FROM HA CPH1 NR1 H
+H NR3 CPH1 CPH1 1.4000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+H NR3 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H NR3 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 7/22/89, FROM HC NR3 CPH1 HA
+H OH1 CA CA 0.9900 2 180.00 ! ALLOW ARO ALC
+ ! phenol OH rot bar, 3.37 kcal/mole, adm jr. 3/7/92
+H OH1 CT1 CT3 1.3300 1 0.00 ! ALLOW ALC
+ ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT1 CT3 0.1800 2 0.00 ! ALLOW ALC
+ ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT1 CT3 0.3200 3 0.00 ! ALLOW ALC
+ ! 2-propanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT2 1.3000 1 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT2 0.3000 2 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT2 0.4200 3 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT3 1.3000 1 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT3 0.3000 2 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+H OH1 CT2 CT3 0.4200 3 0.00 ! ALLOW ALC
+ ! ethanol OH hf/6-31g* torsional surface, adm jr., 3/2/93
+HA1 CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL
+ ! adm jr. 4/10/91, acetamide update
+HA2 CP3 N C 0.0000 3 180.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP3 N CP1 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA2 CP3 NP CP1 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HA1 CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
+ ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA2 CT2 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
+ ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA2 CT2 NH1 C 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA2 CT2 NH1 H 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA2 CT2 S CT3 0.2800 3 0.00 ! ALLOW ALI SUL ION
+ ! DTN 8/24/90
+HA3 CT3 CPH1 CPH1 0.0000 3 0.00 ! ALLOW ARO
+ ! 4-methylimidazole 4-21G//6-31G* rot bar. adm jr., 9/4/89
+HA3 CT3 CS HA2 0.1600 3 0.00 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA3 CT3 CS HA3 0.1600 3 0.00 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+HA3 CT3 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
+ ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+HA3 CT3 NH1 C 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA3 CT3 NH1 H 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+HA3 CT3 S CT2 0.2800 3 0.00 ! ALLOW ALI SUL ION
+ ! DTN 8/24/90
+HE1 CE1 CE1 HE1 1.0000 2 180.00 !
+ ! 2-butene, adm jr., 8/98 update
+CT3 CE1 CE1 HE1 1.0000 2 180.00 !
+ ! 2-butene, adm jr., 8/98 update
+HE1 CE1 CE2 HE2 5.2000 2 180.00 !
+ ! for propene, yin/adm jr., 12/95
+HE1 CE1 CT2 HA2 0.0000 3 0.00
+ ! butene, adm jr., 2/00 update
+HE1 CE1 CT2 CT3 0.1200 3 0.00 !
+ ! for butene, yin/adm jr., 12/95
+HE1 CE1 CT3 HA3 0.0000 3 0.00
+ ! butene, adm jr., 2/00 update
+HE2 CE2 CE1 CT2 5.2000 2 180.00 !
+ ! for butene, yin/adm jr., 12/95
+HB1 CP1 N C 0.8000 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CP1 N CP3 0.1000 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CP1 NP CP3 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HB1 CT1 NH1 C 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB1 CT1 NH1 H 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB2 CT2 NH1 C 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HB2 CT2 NH1 H 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+HC NH2 CT2 HB2 0.1100 3 0.00
+ !from X CT3 NH2 X, neutral glycine, adm jr.
+HC NH2 CT2 CD 0.1100 3 0.00
+ !from X CT3 NH2 X, neutral glycine, adm jr.
+HC NH2 CT2 CT2 0.1100 3 0.00
+ !from X CT3 NH2 X, neutral lysine
+HC NH2 CT2 HA2 0.1100 3 0.00
+ !from X CT3 NH2 X, neutral lysine
+HC NP CP1 C 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP1 CC 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP1 CD 0.0800 3 0.00 ! ALLOW PRO PEP
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP1 CP2 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP1 HB1 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP3 CP2 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HC NP CP3 HA2 0.0800 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+HP CA CA CA 4.2000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 benzene
+HP CA CA CT2 4.2000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 toluene and ethylbenzene
+HP CA CA CT3 4.2000 2 180.00 ! ALLOW ARO
+ ! toluene, adm jr., 3/7/92
+HP CA CA HP 2.4000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 benzene
+HR1 CPH1 CPH1 CT2 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH1 CPH1 CT3 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH1 CPH1 HR1 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90, his
+HR1 CPH1 NR3 CPH2 2.5000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH1 NR3 H 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH2 NR1 CPH1 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR1 CPH2 NR2 CPH1 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR2 CPH2 NR3 CPH1 3.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+HR2 CPH2 NR3 H 0.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90, YES, 0.0
+HR3 CPH1 CPH1 CT2 2.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 CPH1 CT3 2.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 CPH1 HR3 2.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 NR1 CPH2 3.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 NR1 H 1.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 NR2 CPH2 3.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS S CT2 CT3 0.2400 1 0.00 ! ALLOW ALI SUL ION
+ ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS S CT2 CT3 0.1500 2 0.00 ! ALLOW ALI SUL ION
+ ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS S CT2 CT3 0.2700 3 0.00 ! ALLOW ALI SUL ION
+ ! ethanethiol C-C-S-H surface, adm jr., 4/18/93
+HS S CT2 HA2 0.2000 3 0.00 ! ALLOW ALI SUL ION
+ ! methanethiol pure solvent, adm jr., 6/22/92
+HS S CT3 HA3 0.2000 3 0.00 ! ALLOW ALI SUL ION
+ ! methanethiol pure solvent, adm jr., 6/22/92
+N C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N C CT3 HA3 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+N CT1 CT2 CA 0.0400 3 0.00 ! ALLOW ARO
+ ! 2.7 kcal/mole CH3 rot in ethylbenzene, adm jr, 3/7/92
+NH1 C CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 C CT1 CT1 0.0000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1 C CT1 CT2 0.0000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1 C CT1 CT3 0.0000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide corrxn for new C VDW Rmin, 4/10/93 (LK)
+NH1 C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 C CT1 NH1 0.6000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1 C CT2 CT2 0.0000 1 0.00 ! ALLOW PEP
+ ! from NH1 C CT1 CT2, for lactams, adm jr.
+NH1 C CT2 HA2 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1 C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+NH1 C CT2 NH1 0.6000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH1 C CT3 HA3 0.0000 3 0.00 ! ALLOW PEP
+ ! LK for autogenerate dihe, sp2-methyl, no dihedral potential
+NH1 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH1 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 CP2 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 HB1 0.4000 1 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 N 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH2 CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+NH3 CT1 C N 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NH3 CT1 C NH1 0.6000 1 0.00 ! ALLOW PEP PRO
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93
+NH3 CT1 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NH3 CT2 C N 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+!!!NH3 CT2 C NH1 0.4000 1 0.00 ! ALLOW PEP PRO
+!!! ! adm jr. 3/24/92, for PRES GLYP
+NH3 CT2 C NH1 1.0000 1 0.00 ! ALLOW PEP PRO
+ ! RB 1/07/11, based on graf et al Gly 3 N-ter J-couplings for PRES GLYP
+NH3 CT2 CC NH2 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+NP CP1 C N 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 C NH1 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NP CP1 CC NH2 0.3000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NR1 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM NR1 CPH1 CPH1 HA
+NR1 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR1 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR1 CPH2 NR2 CPH1 14.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR2 CPH1 CPH1 CT2 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2 CPH1 CPH1 CT3 3.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/22/89, FROM NR2 CPH1 CPH1 HA
+NR2 CPH1 CPH1 HR3 3.0000 2 180.00 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+NR2 CPH1 CPH1 NR1 14.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+!NR2 CPH1 CT2 CT1 0.1900 3 0.00 ! ALLOW ARO
+ ! HIS CB-CG TORSION,
+NR2 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
+ ! HIS CB-CG TORSION,
+NR2 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
+ ! HIS CB-CG TORSION,
+NR2 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR2 CPH2 NR1 CPH1 14.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR2 CPH2 NR1 H 1.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR3 CPH1 CPH1 CT2 2.5000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH1 CPH1 CT3 2.5000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH1 CPH1 HR1 2.5000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH1 CPH1 NR3 12.0000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH1 CT2 CT2 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3 CPH1 CT2 CT3 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3 CPH1 CT2 HA2 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3 CPH1 CT3 HA3 0.1900 3 0.00 ! ALLOW ARO
+ ! 4-METHYLIMIDAZOLE 4-21G//6-31G* ROT BAR. ADM JR., 9/4/89
+NR3 CPH2 NR3 CPH1 12.0000 2 180.00 ! ALLOW ARO
+ ! his, ADM JR., 7/20/89
+NR3 CPH2 NR3 H 1.4000 2 180.00 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+O C CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C CT1 CT1 1.4000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O C CT1 CT2 1.4000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O C CT1 CT3 1.4000 1 0.00 ! ALLOW PEP
+ ! ala dipeptide update for new C VDW Rmin, adm jr., 3/3/93c
+O C CT1 HB1 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT1 NH1 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT1 NH3 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! Backbone parameter set made complete RLD 8/8/90
+O C CT2 CT2 1.4000 1 0.00 ! ALLOW PEP
+ ! from O C CT1 CT2, for lactams, adm jr.
+O C CT2 HA2 0.0000 3 180.00 ! ALLOW POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O C CT2 HB2 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT2 NH1 0.0000 1 0.00 ! ALLOW PEP
+ ! Alanine Dipeptide ab initio calc's (LK)
+O C CT2 NH3 0.0000 1 0.00 ! ALLOW PEP PRO
+ ! Backbone parameter set made complete RLD 8/8/90
+O C CT3 HA3 0.0000 3 180.00 ! ALLOW POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O C N CP1 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C N CP1 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C N CP3 2.7500 2 180.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C N CP3 0.3000 4 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O C NH1 CT1 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+O C NH1 CT2 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+O C NH1 CT3 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+O C NH1 H 2.5000 2 180.00 ! ALLOW PEP
+ ! Gives appropriate NMA cis/trans barrier. (LK)
+O CC CP1 CP2 0.4000 1 180.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CP1 CP2 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CP1 HB1 0.4000 1 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CP1 HB1 0.6000 2 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CP1 N -0.3000 4 0.00 ! ALLOW PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+O CC CT2 HA2 0.0000 3 180.00 ! ALLOW POL
+ ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
+O CC NH2 H 1.4000 2 180.00 ! ALLOW PEP POL ARO PRO
+ ! adm jr. 4/10/91, acetamide update
+OB CD OS CT2 0.9650 1 180.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+OB CD OS CT2 3.8500 2 180.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+OB CD OS CT3 0.9650 1 180.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+OB CD OS CT3 3.8500 2 180.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+OC CA CA CA 3.1000 2 180.00 ! ALLOW ARO
+ ! adm jr. 8/27/91, phenoxide
+OC CA CA HP 4.2000 2 180.00 ! ALLOW ARO
+ ! adm jr. 8/27/91, phenoxide
+OC CC CP1 CP2 0.1600 3 0.00 ! ALLOW PEP PRO POL
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC CC CP1 HB1 0.1600 3 0.00 ! ALLOW PEP PRO POL
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC CC CP1 N 0.1600 3 0.00 ! ALLOW PEP PRO POL
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC CC CP1 NP 0.1600 3 0.00 ! ALLOW PEP PRO POL
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+OC CC CT1 NH3 3.2000 2 180.00 ! ALLOW PEP PRO
+ ! adm jr. 4/17/94, zwitterionic glycine
+OC CC CT2 NH3 3.2000 2 180.00 ! ALLOW PEP PRO
+ ! adm jr. 4/17/94, zwitterionic glycine
+OH1 CA CA CA 3.1000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 phenol
+OH1 CA CA HP 4.2000 2 180.00 ! ALLOW ARO
+ ! JES 8/25/89 phenol
+S CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION
+ ! DTN 8/24/90
+SM CT2 CT2 HA2 0.0100 3 0.00 ! ALLOW ALI SUL ION
+ ! DTN 8/24/90
+SM SM CT2 CT1 0.3100 3 0.00 ! ALLOW SUL ALI
+ ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
+SM SM CT2 CT2 0.3100 3 0.00 ! ALLOW SUL ALI
+ ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
+SM SM CT2 CT3 0.3100 3 0.00 ! ALLOW SUL ALI
+ ! S-S for cys-cys, dummy parameter for now ... DTN 9/04/90
+SM SM CT2 HA2 0.1580 3 0.00 ! ALLOW ALI SUL ION
+ ! expt. dimethyldisulfide, 3/26/92 (FL)
+SM SM CT3 HA3 0.1580 3 0.00 ! ALLOW ALI SUL ION
+ ! expt. dimethyldisulfide, 3/26/92 (FL)
+SS CS CT3 HA3 0.1500 3 0.00 ! ALLOW SUL
+ ! ethylthiolate 6-31+G* geom/freq, adm jr., 6/1/92
+X C NC2 X 2.2500 2 180.00 ! ALLOW PEP POL ARO
+ ! 9.0->2.25 GUANIDINIUM (KK)
+X CD OH1 X 2.0500 2 180.00 ! ALLOW PEP POL ARO ALC
+ ! adm jr, 10/17/90, acetic acid C-Oh rotation barrier
+X CD OS X 2.0500 2 180.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CE1 CE1 X 0.1500 1 0.00
+ ! 2-butene, adm jr., 2/00 update
+X CE1 CE1 X 8.5000 2 180.00
+ ! 2-butene, adm jr., 2/00 update
+X CE2 CE2 X 4.9000 2 180.00 !
+ ! for ethene, yin/adm jr., 12/95
+X CP1 C X 0.0000 6 180.00 ! ALLOW POL PEP PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X CP1 CC X 0.0000 6 180.00 ! ALLOW POL PEP
+ ! changed to 0.0 RLD 5/19/92
+X CP1 CD X 0.0000 6 180.00 ! ALLOW POL PEP
+ ! Alanine dipeptide; NMA; acetate; etc. backbone param. RLD 3/22/92
+X CP1 CP2 X 0.1400 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X CP2 CP2 X 0.1600 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X CP3 CP2 X 0.1400 3 0.00 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+X CT1 CC X 0.0500 6 180.00 ! ALLOW POL PEP
+ ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X CT1 CD X 0.0000 6 180.00 ! ALLOW POL PEP
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CT1 CT1 X 0.2000 3 0.00 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+X CT1 CT2 X 0.2000 3 0.00 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+X CT1 CT3 X 0.2000 3 0.00 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+X CT1 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL
+ ! 0.715->0.10 METHYLAMMONIUM (KK)
+X CT1 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
+ ! EMB 11/21/89 methanol vib fit
+X CT1 OS X -0.1000 3 0.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CT2 CA X 0.0000 6 0.00 ! ALLOW ALI ARO
+ ! toluene, adm jr., 3/7/92
+X CT2 CC X 0.0500 6 180.00 ! ALLOW POL PEP
+ ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X CT2 CD X 0.0000 6 180.00 ! ALLOW POL PEP
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CT2 CT2 X 0.1900 3 0.00 ! ALLOW ALI
+ ! alkane, 4/98, yin and mackerell
+X CT2 CT3 X 0.1600 3 0.00 ! ALLOW ALI
+ ! alkane, 4/98, yin and mackerell
+X CT2 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL
+ ! methylguanidinium, adm jr., 3/26/92
+X CT2 NH3 X 0.1000 3 0.00 ! ALLOW ALI POL
+ ! 0.715->0.10 METHYLAMMONIUM (KK)
+X CT2 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
+ ! EMB 11/21/89 methanol vib fit
+X CT2 OS X -0.1000 3 0.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CT3 CA X 0.0000 6 0.00 ! ALLOW ALI ARO
+ ! toluene, adm jr., 3/7/92
+X CT3 CC X 0.0500 6 180.00 ! ALLOW POL PEP
+ ! For side chains of asp,asn,glu,gln, (n=6) from KK(LK)
+X CT3 CD X 0.0000 6 180.00 ! ALLOW POL PEP
+ ! adm jr. 3/19/92, from lipid methyl acetate
+X CT3 CT3 X 0.1525 3 0.00 ! ALLOW ALI
+ ! alkane, 4/98, yin and mackerell
+X CT3 NC2 X 0.0000 6 180.00 ! ALLOW ALI POL
+ ! methylguanidinium, adm jr., 3/26/92
+X CT3 NH2 X 0.1100 3 0.00 ! ALLOW POL
+ ! methylamine geom/freq, adm jr., 6/2/92
+X CT3 NH3 X 0.0900 3 0.00 ! ALLOW ALI POL
+ ! fine-tuned to ab initio; METHYLAMMONIUM, KK 03/10/92
+X CT3 OH1 X 0.1400 3 0.00 ! ALLOW ALI ALC ARO
+ ! EMB 11/21/89 methanol vib fit
+X CT3 OS X -0.1000 3 0.00 ! ALLOW PEP POL
+ ! adm jr. 3/19/92, from lipid methyl acetate
+
+!chi1/chi2 fitting, Zhu, 2011
+!directly transferred parameters
+NH1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X
+HB1 CT1 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT1 X
+HB1 CT1 CT1 CT3 0.2000 3 0.00 ! From X CT1 CT1 X
+HA1 CT1 CT1 C 0.2000 3 0.00 ! From X CT1 CT1 X
+!
+NH1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT2 OH1 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT2 CT2 0.2000 3 0.00 ! From X CT1 CT2 X
+HA2 CT2 CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X
+HA2 CT2 OH1 H 0.1400 3 0.00 ! From X CT2 OH1 X
+!
+CT1 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
+HA2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
+HA2 CT2 CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X
+!
+HB1 CT1 CT2 S 0.2000 3 0.00 ! From X CT1 CT2 X
+!Arg
+CT2 CT2 CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
+CT2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X
+CT2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X
+CT2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X
+HA2 CT2 CT2 NC2 0.1900 3 0.00 ! From X CT2 CT2 X
+CT2 NC2 C NC2 2.2500 2 180.00 ! From X C NC2 X
+HA2 CT2 NC2 HC 0.0000 6 180.00 ! From X CT2 NC2 X
+HA2 CT2 NC2 C 0.0000 6 180.00 ! From X CT2 NC2 X
+NC2 C NC2 HC 2.2500 2 180.00 ! From X C NC2 X
+!Asn
+HB1 CT1 CT2 CC 0.2000 3 0.00 ! From X CT1 CT2 X
+!Trp
+HB1 CT1 CT2 CY 0.2000 3 0.00 ! From X CT1 CT2 X
+!Asp
+HA2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X
+!Hsd/Hse
+HB1 CT1 CT2 CPH1 0.2000 3 0.00 ! From X CT1 CT2 X
+!Ile,Leu,Val
+CT1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
+CT1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT1 X
+CT1 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X
+HA1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
+HA1 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+HA1 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X
+CT3 CT1 CT2 HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+CT3 CT1 CT2 CT3 0.2000 3 0.00 ! From X CT1 CT2 X
+HA3 CT3 CT1 CT2 0.2000 3 0.00 ! From X CT1 CT3 X
+HA2 CT2 CT3 HA3 0.1600 3 0.00 ! From X CT2 CT3 X
+CT1 CT2 CT1 HA1 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT2 CT1 0.2000 3 0.00 ! From X CT1 CT2 X
+CT3 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
+!Lys
+CT2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X
+CT2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X
+HA2 CT2 CT2 NH3 0.1900 3 0.00 ! From X CT2 CT2 X
+HA2 CT2 NH3 HC 0.1000 3 0.00 ! From X CT2 NH3 X
+!Tyr/Phe
+HB1 CT1 CT2 CA 0.2000 3 0.00 ! From X CT1 CT2 X
+HA2 CT2 CA CA 0.0000 6 0.00 ! From X CT2 CA X
+!Thr
+HB1 CT1 CT1 OH1 0.2000 3 0.00 ! From X CT1 CT1 X
+HA1 CT1 OH1 H 0.1400 3 0.00 ! From X CT1 OH1 X
+OH1 CT1 CT3 HA3 0.2000 3 0.00 ! From X CT1 CT3 X
+!Gln
+CT2 CT2 CC O 0.0500 6 180.00 ! From X CT2 CC X
+CT2 CT2 CC NH2 0.0500 6 180.00 ! From X CT2 CC X
+!Glu
+CT2 CT2 CC OC 0.0500 6 180.00 ! From X CT2 CC X
+!Glu/Hsp
+NH1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+NH3 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X !N terminus
+CT1 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
+HB1 CT1 CT2A HA2 0.2000 3 0.00 ! From X CT1 CT2 X
+HB1 CT1 CT2A CT2 0.2000 3 0.00 ! From X CT1 CT2 X
+HA2 CT2A CT1 C 0.2000 3 0.00 ! From X CT1 CT2 X
+HA2 CT2A CT1 CC 0.2000 3 0.00 ! RB: added for C-ter Glu
+HA2 CT2A CT2 HA2 0.1900 3 0.00 ! From X CT2 CT2 X
+HA2 CT2A CT2 CC 0.1900 3 0.00 ! From X CT2 CT2 X
+HB1 CT1 CT2A CPH1 0.2000 3 0.00 ! From X CT1 CT2 X
+C NH1 CT1 CT2A 1.8000 1 0.00 ! from CT2 CT1 NH1 C
+H NH1 CT1 CT2A 0.0000 1 0.00 ! from H NH1 CT1 CT2
+CT2A CT1 C O 1.4000 1 0.00 ! from O C CT1 CT2
+CT2A CT1 C NH1 0.0000 1 0.00 ! NH1 C CT1 CT2
+CT2A CT1 C N 0.0000 1 0.00 ! RB: added for GLU-PRO in UBQ
+! Glup
+CT1 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X
+HA2 CT2A CT2 CD 0.1900 3 0.00 ! From X CT2 CT2 X
+CT2A CPH1 CPH1 HR1 1.0000 2 180.00 ! from HR1 CPH1 CPH1 CT2
+CT2A CPH1 CPH1 NR3 2.5000 2 180.00 ! from NR3 CPH1 CPH1 CT2
+CT2A CPH1 NR3 H 3.0000 2 180.00 ! from H NR3 CPH1 CT2
+CT2A CPH1 NR3 CPH2 2.5000 2 180.00 ! from CT2 CPH1 NR3 CPH2
+HA2 CT2A CPH1 CPH1 0.0000 3 0.00 ! from HA2 CT2 CPH1 CPH1
+HA2 CT2A CPH1 NR3 0.1900 3 0.00 ! from NR3 CPH1 CT2 HA2
+
+! Fit dihedrals
+! Variable cutoff based on QM and weighted in favor of alphaR and EXT (5:5:1)
+! Shared dihedrals were fitted simultaneously
+
+! Group-fitted for Lys/Arg/Gln/Met
+C CT1 CT2 CT2 0.3500 1 180.00
+C CT1 CT2 CT2 0.4200 2 180.00
+C CT1 CT2 CT2 1.9100 3 180.00
+CT2 CT2 CT1 NH1 0.8800 1 180.00
+CT2 CT2 CT1 NH1 0.0000 2 180.00
+CT2 CT2 CT1 NH1 1.9000 3 0.00
+CC CT2 CT2 CT1 1.8400 1 180.00
+CC CT2 CT2 CT1 0.8400 2 180.00
+CC CT2 CT2 CT1 0.3900 3 180.00
+CT1 CT2 CT2 CT2 0.6300 1 180.00
+CT1 CT2 CT2 CT2 0.0100 2 0.00
+CT1 CT2 CT2 CT2 0.1500 3 0.00
+CT1 CT2 CT2 S 0.1400 1 180.00
+CT1 CT2 CT2 S 0.5400 2 0.00
+CT1 CT2 CT2 S 0.6900 3 0.00
+! Fitted Asn
+C CT1 CT2 CC 1.4100 1 180.00
+C CT1 CT2 CC 1.2900 2 180.00
+C CT1 CT2 CC 0.5900 3 180.00
+CC CT2 CT1 NH1 0.2800 1 180.00
+CC CT2 CT1 NH1 0.5000 2 180.00
+CC CT2 CT1 NH1 0.3800 3 0.00
+CT1 CT2 CC NH2 0.6200 1 180.00
+CT1 CT2 CC NH2 0.6600 2 180.00
+CT1 CT2 CC NH2 0.7200 3 180.00
+CT1 CT2 CC O 0.4200 1 180.00
+CT1 CT2 CC O 0.1500 2 180.00
+CT1 CT2 CC O 0.9500 3 180.00
+! Fitted Asp
+C CT1 CT2A CC 1.6100 1 180.00
+C CT1 CT2A CC 1.2900 2 180.00
+C CT1 CT2A CC 0.5900 3 180.00
+CC CT2A CT1 NH1 0.6800 1 180.00
+CC CT2A CT1 NH1 0.1000 2 180.00
+CC CT2A CT1 NH1 0.3800 3 0.00
+CT1 CT2A CC OC 0.8400 1 0.00
+CT1 CT2A CC OC 0.9800 2 180.00
+CT1 CT2A CC OC 1.4600 3 0.00
+! Fitted Cys
+CT1 CT2 S HS 0.2000 1 0.00
+CT1 CT2 S HS 0.6500 2 0.00
+CT1 CT2 S HS 0.2200 3 0.00
+C CT1 CT2 S 0.2400 1 180.00
+C CT1 CT2 S 0.7500 2 180.00
+C CT1 CT2 S 1.3500 3 180.00
+NH1 CT1 CT2 S 0.3400 1 0.00
+NH1 CT1 CT2 S 0.5000 2 180.00
+NH1 CT1 CT2 S 1.4300 3 0.00
+! Fitted Glu
+CC CT2 CT2A CT1 0.0000 1 180.00
+CC CT2 CT2A CT1 0.3800 2 180.00
+CC CT2 CT2A CT1 0.5900 3 180.00
+C CT1 CT2A CT2 0.1100 1 0.00
+C CT1 CT2A CT2 0.9800 2 180.00
+C CT1 CT2A CT2 1.6000 3 180.00
+CC CT1 CT2A CT2 1.6000 3 180.00
+CT2 CT2A CT1 NH1 0.3000 1 0.00
+CT2 CT2A CT1 NH1 0.3500 2 0.00
+CT2 CT2A CT1 NH1 1.7600 3 0.00
+! Group-fitted for Hsd/Hse
+CPH1 CPH1 CT2 CT1 1.7400 1 0.00
+CPH1 CPH1 CT2 CT1 0.1500 2 0.00
+CPH1 CPH1 CT2 CT1 0.7700 3 180.00
+CT1 CT2 CPH1 NR1 1.4900 1 0.00
+CT1 CT2 CPH1 NR1 0.0900 2 180.00
+CT1 CT2 CPH1 NR1 0.7900 3 180.00
+CT1 CT2 CPH1 NR2 1.0900 1 0.00
+CT1 CT2 CPH1 NR2 0.0900 2 0.00
+CT1 CT2 CPH1 NR2 0.6700 3 180.00
+C CT1 CT2 CPH1 0.1800 1 180.00
+C CT1 CT2 CPH1 0.6400 2 180.00
+C CT1 CT2 CPH1 0.8700 3 180.00
+CPH1 CT2 CT1 NH1 0.0000 1 0.00
+CPH1 CT2 CT1 NH1 0.0000 2 180.00
+CPH1 CT2 CT1 NH1 0.9000 3 0.00
+! Fitted Hsp
+CPH1 CPH1 CT2A CT1 2.0400 1 0.00
+CPH1 CPH1 CT2A CT1 0.4400 2 0.00
+CPH1 CPH1 CT2A CT1 0.1300 3 180.00
+CT1 CT2A CPH1 NR3 0.5300 1 180.00
+CT1 CT2A CPH1 NR3 0.4200 2 180.00
+CT1 CT2A CPH1 NR3 0.3000 3 180.00
+C CT1 CT2A CPH1 1.7500 1 180.00
+C CT1 CT2A CPH1 0.1300 2 0.00
+C CT1 CT2A CPH1 1.8600 3 180.00
+CPH1 CT2A CT1 NH1 1.0900 1 180.00
+CPH1 CT2A CT1 NH1 0.2200 2 180.00
+CPH1 CT2A CT1 NH1 2.3200 3 0.00
+! Group-fitted for Ile/Thr
+CT1 CT1 CT2 CT3 0.3800 1 180.00
+CT1 CT1 CT2 CT3 0.1300 2 180.00
+CT1 CT1 CT2 CT3 0.2900 3 180.00
+C CT1 CT1 CT2 0.1000 1 180.00
+C CT1 CT1 CT2 0.5200 2 180.00
+C CT1 CT1 CT2 0.2900 3 180.00
+CT2 CT1 CT1 NH1 0.1200 1 180.00
+CT2 CT1 CT1 NH1 0.3600 2 180.00
+CT2 CT1 CT1 NH1 0.4100 3 0.00
+! Fitted Leu
+CT1 CT2 CT1 CT3 0.0500 1 0.00
+CT1 CT2 CT1 CT3 0.1000 2 180.00
+CT1 CT2 CT1 CT3 0.0100 3 180.00
+C CT1 CT2 CT1 0.3200 1 180.00
+C CT1 CT2 CT1 0.6100 2 180.00
+C CT1 CT2 CT1 0.7200 3 180.00
+CT1 CT2 CT1 NH1 0.4800 1 180.00
+CT1 CT2 CT1 NH1 0.4200 2 180.00
+CT1 CT2 CT1 NH1 0.6500 3 0.00
+! Group-fitted for Phe/Tyr
+CA CA CT2 CT1 1.0700 1 0.00
+CA CA CT2 CT1 0.2400 2 180.00
+CA CA CT2 CT1 0.1700 3 180.00
+C CT1 CT2 CA 1.2800 1 180.00
+C CT1 CT2 CA 0.9400 2 180.00
+C CT1 CT2 CA 1.5700 3 180.00
+CA CT2 CT1 NH1 0.5200 1 180.00
+CA CT2 CT1 NH1 0.6200 2 180.00
+CA CT2 CT1 NH1 1.5800 3 0.00
+! Fitted Ser
+CT1 CT2 OH1 H 0.0200 1 0.00
+CT1 CT2 OH1 H 0.5600 2 0.00
+CT1 CT2 OH1 H 0.4900 3 0.00
+C CT1 CT2 OH1 0.6500 1 180.00
+C CT1 CT2 OH1 0.2500 2 180.00
+C CT1 CT2 OH1 1.1700 3 180.00
+NH1 CT1 CT2 OH1 0.1800 1 180.00
+NH1 CT1 CT2 OH1 0.1900 2 180.00
+NH1 CT1 CT2 OH1 1.4600 3 0.00
+! Group-fitted for Ile/Thr
+CT1 CT1 OH1 H 0.1800 1 0.00
+CT1 CT1 OH1 H 0.0600 2 0.00
+CT1 CT1 OH1 H 0.2500 3 0.00
+C CT1 CT1 OH1 0.7900 1 180.00
+C CT1 CT1 OH1 0.3900 2 180.00
+C CT1 CT1 OH1 0.9900 3 180.00
+NH1 CT1 CT1 OH1 0.0900 1 0.00
+NH1 CT1 CT1 OH1 0.1900 2 180.00
+NH1 CT1 CT1 OH1 0.1700 3 0.00
+! Fitted Trp
+CA CY CT2 CT1 0.0300 1 0.00
+CA CY CT2 CT1 0.5500 2 0.00
+CA CY CT2 CT1 0.3900 3 180.00
+CPT CY CT2 CT1 0.3600 1 180.00
+CPT CY CT2 CT1 0.0500 2 0.00
+CPT CY CT2 CT1 0.1900 3 180.00
+C CT1 CT2 CY 1.0900 1 180.00
+C CT1 CT2 CY 0.5000 2 180.00
+C CT1 CT2 CY 1.1700 3 180.00
+CY CT2 CT1 NH1 0.2900 1 180.00
+CY CT2 CT1 NH1 0.6600 2 180.00
+CY CT2 CT1 NH1 1.1700 3 0.00
+! Fitted Val
+C CT1 CT1 CT3 0.1400 1 180.00
+C CT1 CT1 CT3 0.2600 2 180.00
+C CT1 CT1 CT3 0.3300 3 180.00
+CT3 CT1 CT1 NH1 0.1800 1 0.00
+CT3 CT1 CT1 NH1 0.0600 2 0.00
+CT3 CT1 CT1 NH1 0.5900 3 0.00
+!ASP, CT2->CT2A, jshim
+H NH1 CT2A CC 0.0000 1 0.00
+X CT2A CC X 0.0500 6 180.00
+HB1 CT1 CT2A CC 0.2000 3 0.00
+HA2 CT2A CC OC 0.0500 6 180.00
+NH3 CT1 CT2A HA2 0.2000 3 0.00
+NH3 CT1 CT2A CC 0.2000 3 0.00
+CC CT2A CT1 CC 0.2000 3 0.00
+!termini specific terms
+CPH1 CT2A CT1 CC 0.2000 3 0.00
+CPH1 CT2A CT1 NH3 0.2000 3 0.00
+CPH1 CT2A CT1 CD 0.2000 3 0.00
+HA2 CT2A CT1 CD 0.2000 3 0.00
+CT2 CT2A CT1 CD 0.2000 3 0.00
+! RESI CYSM and PRES CYSD
+H NH2 CT1 CS 0.1100 3 0.00 ! from H NH2 CT1 CT2 or H NH2 CT1 CT2 , kevo
+CS CT1 NH1 C 1.8000 1 0.00 ! from CT2 CT1 NH1 C or CT2A CT1 NH1 C , kevo
+H NH1 CT1 CS 0.0000 1 0.00 ! from H NH1 CT1 CT2 or H NH1 CT1 CT2 , kevo
+N C CT1 CS 0.0000 1 0.00 ! from N C CT1 CT2 or N C CT1 CT2 , kevo
+NH1 C CT1 CS 0.0000 1 0.00 ! from NH1 C CT1 CT2 or NH1 C CT1 CT2 , kevo
+O C CT1 CS 1.4000 1 0.00 ! from O C CT1 CT2 or O C CT1 CT2 , kevo
+HA2 CS CT1 C 0.2000 3 0.00 ! from HA2 CT2 CT1 C or HA2 CT2A CT1 C , kevo
+NH1 CT1 CS HA2 0.2000 3 0.00 ! from NH1 CT1 CT2 HA2 or NH1 CT1 CT2A HA2 , kevo
+HB1 CT1 CS HA2 0.2000 3 0.00 ! from HB1 CT1 CT2 HA2 or HB1 CT1 CT2A HA2 , kevo
+HB1 CT1 CS SS 0.2000 3 0.00 ! from HB1 CT1 CT2 S or HB1 CT1 CT2A S , kevo
+C CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH1 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+! Termini
+NH3 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH3 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH2 CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH2 CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CC CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CC CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CD CT1 CS HA2 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CD CT1 CS SS 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+! PRES SERD
+NH1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH2 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+NH3 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+C CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CC CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+CD CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+HB1 CT1 CT2 OC 0.2000 3 0.00 ! from X CT1 CT2 X , kevo
+
+IMPROPER
+!
+!V(improper) = Kpsi(psi - psi0)**2
+!
+!Kpsi: kcal/mole/rad**2
+!psi0: degrees
+!note that the second column of numbers (0) is ignored
+!
+!atom types Kpsi psi0
+!
+HE2 HE2 CE2 CE2 3.0 0 0.00 !
+ ! for ethene, yin/adm jr., 12/95
+HR1 NR1 NR2 CPH2 0.5000 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 7/05/90
+HR1 NR2 NR1 CPH2 0.5000 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 7/05/90
+HR3 CPH1 NR1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 NR2 CPH1 0.5000 0 0.0000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 CPH1 NR3 CPH1 1.0000 0 0.0000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 NR1 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HR3 NR2 CPH1 CPH1 0.5000 0 0.0000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+N C CP1 CP3 0.0000 0 0.0000 ! ALLOW PRO
+ ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
+NC2 X X C 45.0000 0 0.0000 ! ALLOW PEP POL ARO
+ ! mp2/6-311g** guan vibrational data, adm jr., 1/04
+C HC HC NC2 0.0 0 0.0
+ ! mp2/6-311g** guan vibrational data, adm jr., 1/04
+NC2 X X HC -2.0 0 0.0
+ ! mp2/6-311g** guan vibrational data, adm jr., 1/04
+NH1 X X H 20.0000 0 0.0000 ! ALLOW PEP POL ARO
+ ! NMA Vibrational Modes (LK)
+NH2 X X H 4.0000 0 0.0000 ! ALLOW POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+NR1 CPH1 CPH2 H 0.4500 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 7/05/90
+NR1 CPH2 CPH1 H 0.4500 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 7/05/90
+NR3 CPH1 CPH2 H 1.2000 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+NR3 CPH2 CPH1 H 1.2000 0 0.0000 ! ALLOW ARO
+ ! his, adm jr., 6/27/90
+O CP1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
+ ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
+O CT1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O CT2 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O CT3 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O HA1 NH2 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
+ ! adm jr., 5/13/91, formamide geometry and vibrations
+O N CT2 CC 120.0000 0 0.0000 ! ALLOW PEP POL PRO
+ ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
+O NH2 CP1 CC 45.0000 0 0.0000 ! ALLOW PEP POL PRO
+ ! 6-31g* AcProNH2 and ProNH2 RLD 5/19/92
+O NH2 CT1 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O NH2 CT2 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O NH2 CT3 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 8/13/90 acetamide geometry and vibrations
+O NH2 HA1 CC 45.0000 0 0.0000 ! ALLOW PEP POL
+ ! adm jr., 5/13/91, formamide geometry and vibrations
+O X X C 120.0000 0 0.0000 ! ALLOW PEP POL ARO
+ ! NMA Vibrational Modes (LK)
+OB X X CD 100.0000 0 0.0000 ! ALLOW ALC ARO POL
+ ! adm jr., 10/17/90, acetic acid vibrations
+OC X X CC 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
+ ! 90.0->96.0 acetate, single impr (KK)
+CC X X CT1 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
+ ! 90.0->96.0 acetate, single impr (KK)
+CC X X CT2 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
+ ! 90.0->96.0 acetate, single impr (KK)
+CC X X CT3 96.0000 0 0.0000 ! ALLOW PEP POL ARO ION
+ ! 90.0->96.0 acetate, single impr (KK)
+
+CMAP
+! 2D grid correction data.
+! Finalfix3, Feig/Best/MacKerell 2010
+
+! alanine map
+C NH1 CT1 C NH1 CT1 C NH1 24
+
+! phi = -180.0
+ 0.126790 0.768700 0.971260 1.250970 2.121010
+ 2.720430 2.089440 1.789790 0.780870 -0.688474
+ 1.001130 -2.200520 -4.827670 -4.821447 -4.913223
+ -3.591106 -2.766446 -2.784200 -2.454589 -2.346991
+ -2.335350 -1.522656 -0.951542 -0.036650
+
+! phi = -165.0
+ -0.127133 1.377090 1.577020 1.872290 2.398990
+ 2.486630 2.436754 1.929070 1.086456 0.643400
+ 0.258676 -2.800440 -4.009477 -4.135306 -3.420090
+ -2.602140 -2.299128 -1.501241 -1.101780 -0.861434
+ -0.640168 -0.207701 -1.076344 -1.122030
+
+! phi = -150.0
+ 0.084069 1.420317 1.624350 2.047200 2.653910
+ 2.716410 2.321416 1.985454 1.557466 2.463293
+ -0.225720 -1.815886 -2.583256 -3.006154 -2.551995
+ -1.890683 -1.354215 -0.727243 0.068512 -0.225016
+ -0.765479 -1.283444 -1.293226 -0.816303
+
+! phi = -135.0
+ 0.927992 1.521370 2.242218 2.546305 3.111384
+ 2.918410 2.460813 2.187970 2.058314 1.852278
+ 0.115935 -1.183897 -1.995479 -2.278329 -1.959136
+ -1.340467 -0.932949 0.021790 0.313725 -0.517358
+ -1.152891 -0.983285 -0.566518 -0.442565
+
+! phi = -120.0
+ 1.357468 1.959160 2.698894 3.037857 3.698960
+ 3.558453 2.639296 2.773853 2.719664 1.627997
+ 0.705667 -0.785637 -2.118268 -2.628489 -1.803113
+ -0.425969 -0.062320 0.439040 0.910952 -0.546994
+ -0.968118 -0.856791 -0.250116 0.449309
+
+! phi = -105.0
+ 2.045006 2.544424 2.818030 3.088582 3.370620
+ 3.551568 3.073520 2.903794 2.956634 2.124759
+ 0.906487 -0.823628 -2.090819 -2.241579 -1.456524
+ 0.206160 0.082195 0.771710 1.040241 -0.124647
+ -0.316550 -0.164333 0.314474 0.733747
+
+! phi = -90.0
+ 1.451735 2.748481 2.738185 3.156796 3.450028
+ 3.344157 3.180200 3.898724 3.335030 2.440579
+ 0.912671 -0.606502 -1.511772 -1.620864 -0.962798
+ -0.020653 0.415153 0.908250 0.459433 0.145910
+ -0.071054 0.017622 0.280839 0.748823
+
+! phi = -75.0
+ 1.378160 3.345958 2.352424 3.063543 3.814070
+ 3.700796 3.580310 4.212293 3.536425 1.693809
+ 0.095172 -0.682452 -0.123614 -0.427765 -0.598368
+ 0.226352 0.423308 0.301999 0.551890 0.191719
+ -0.253585 -0.190548 -0.253412 0.468922
+
+! phi = -60.0
+ 0.237754 1.229980 1.716960 3.168570 4.208190
+ 4.391860 4.276080 3.673107 2.272295 -0.482789
+ -0.406695 -0.038919 -0.357600 -0.823341 -0.173146
+ 0.139806 0.267796 0.322420 0.309664 -0.666399
+ -0.948631 -1.534365 -1.479968 -0.204264
+
+! phi = -45.0
+ -1.184837 0.078060 2.347410 4.211350 5.376000
+ 5.389940 4.380200 2.461506 1.123713 0.107016
+ 0.007574 -0.149443 -0.797230 -0.582210 0.082910
+ 0.271580 -0.045570 0.379430 0.247770 -0.890956
+ -1.582430 -1.954532 -1.980965 -2.000433
+
+! phi = -30.0
+ -1.174720 1.067030 4.180460 6.741610 6.070770
+ 4.806470 2.783340 1.320806 0.765978 -0.008448
+ 0.276860 -0.707140 1.314360 1.522590 1.915550
+ 2.223490 0.194290 0.534000 0.331780 -1.595147
+ -2.849141 -3.550465 -3.277369 -2.655135
+
+! phi = -15.0
+ 0.293590 5.588070 3.732620 3.217620 3.272450
+ 2.517320 1.588700 1.381760 0.856410 0.655170
+ 1.616970 0.846920 0.511070 0.740760 1.021020
+ 1.616580 -0.342400 0.181770 -0.613920 -2.558037
+ -3.786839 -3.807325 -3.155346 -1.749204
+
+! phi = 0.0
+ 2.832310 0.787990 0.323280 0.479230 0.628600
+ 0.976330 1.238750 1.671950 1.645480 2.520340
+ 1.606970 0.776350 0.119780 0.070390 0.121170
+ -1.569230 -1.213010 -1.846360 -2.744510 -3.792530
+ -3.934880 -3.615930 -2.675750 -0.924170
+
+! phi = 15.0
+ -0.778340 -1.912680 -2.052140 -1.846280 -1.047430
+ 0.183400 1.682950 2.223500 1.358370 2.448660
+ 1.436920 0.678570 -0.237060 -0.535320 -0.790380
+ -2.182580 -3.251140 -4.195110 -4.269270 -3.908210
+ -3.455620 -2.773970 1.755370 0.313410
+
+! phi = 30.0
+ -2.963810 -3.483730 -3.441809 -2.400349 -1.125083
+ 0.336200 1.428450 1.394630 0.970370 2.462720
+ 1.522430 0.553620 -0.407380 -1.482950 -3.613920
+ -4.159810 -4.709721 -4.496271 -3.764540 -2.959140
+ -1.963850 -1.071260 -1.599580 -2.445320
+
+! phi = 45.0
+ -4.021496 -3.836549 -3.365327 -2.334377 -0.984725
+ 0.362000 0.814380 0.754110 0.502370 1.903420
+ 0.770220 -0.416420 -3.286310 -3.875270 -4.611550
+ -5.287977 -5.146239 -4.038627 -2.865450 -2.368170
+ -2.860490 -3.416560 -3.666490 -3.595217
+
+! phi = 60.0
+ -3.353683 -2.984416 -2.317412 -1.240143 -0.257890
+ 0.722610 0.668070 0.438130 2.395330 1.632470
+ -2.041450 -3.218100 -3.915080 -4.568574 -5.096776
+ -5.526955 -5.005312 -3.777879 -2.840678 -3.508820
+ -3.756430 -3.640810 -3.451845 -3.342810
+
+! phi = 75.0
+ -2.248733 -1.641080 -1.010583 0.039656 0.636063
+ 0.823710 0.517140 -0.013120 -0.370910 -1.192809
+ -2.305650 -3.420580 -4.484960 -5.597237 -5.601264
+ -5.727739 -4.740525 -3.819378 -3.685150 -4.151360
+ -4.170739 -3.725589 -3.736732 -2.620673
+
+! phi = 90.0
+ -1.720840 -1.177830 -0.428430 0.277730 0.807900
+ 0.803260 0.482510 -0.336900 -0.786270 -1.774070
+ -2.793220 -3.828560 -5.211800 -6.294328 -6.617221
+ -5.763953 -5.072995 -3.911450 -4.158306 -4.473413
+ -4.099325 -3.769822 -3.157300 -2.651694
+
+! phi = 105.0
+ -1.850640 -1.092420 -0.445020 0.128490 1.005520
+ 0.884820 0.485850 -0.218470 -0.857670 -1.682330
+ -3.014400 -4.481110 -6.053510 -6.865400 -6.871130
+ -5.728240 -3.912230 -4.802110 -5.034640 -4.715990
+ -4.600554 -4.086721 -3.274630 -2.410940
+
+! phi = 120.0
+ -1.969230 -1.116650 -0.540250 -0.150330 0.763520
+ 1.038890 0.758480 0.313530 -0.333050 -1.872770
+ -3.366270 -5.008260 -6.124810 -7.034830 -6.724320
+ -3.700200 -4.510620 -5.185650 -5.361620 -4.847490
+ -4.444320 -4.004260 -3.415720 -2.751230
+
+! phi = 135.0
+ -2.111250 -1.168960 -0.322790 -0.006920 0.316660
+ 1.086270 0.939170 0.625340 -0.166360 -1.830310
+ -3.469470 -4.946030 -6.112560 -1.915580 -4.047310
+ -4.996740 -4.996730 -4.842690 -4.886620 -4.300540
+ -4.494620 -4.442210 -4.163570 -3.183510
+
+! phi = 150.0
+ -1.757590 -0.403620 0.023920 0.362390 0.634520
+ 1.264920 1.361360 0.948420 -0.073680 -1.483560
+ -3.152820 1.835120 -1.762860 -5.093660 -5.744830
+ -5.390070 -4.783930 -4.190630 -4.115420 -4.042280
+ -4.125570 -4.028550 -4.026100 -2.937910
+
+! phi = 165.0
+ -0.810590 -0.071500 0.378890 0.543310 1.277880
+ 1.641310 1.698840 1.519950 0.631950 -1.088670
+ -2.736530 -0.735240 -4.563830 -6.408350 -5.889450
+ -5.141750 -4.194970 -3.666490 -3.843450 -3.555000
+ -3.548722 -3.246995 -2.751289 -1.814368
+
+
+! alanine before proline map
+
+C NH1 CT1 C NH1 CT1 C N 24
+
+! phi = -180.0
+ 0.126790 0.768700 0.971260 1.250970 2.121010
+ 2.720430 2.089440 1.789790 0.780870 -0.688474
+ 1.001130 -2.200520 -4.827670 -4.821447 -4.913223
+ -3.591106 -2.766446 -2.784200 -2.454589 -2.346991
+ -2.335350 -1.522656 -0.951542 -0.036650
+
+! phi = -165.0
+ -0.127133 1.377090 1.577020 1.872290 2.398990
+ 2.486630 2.436754 1.929070 1.086456 0.643400
+ 0.258676 -2.800440 -4.009477 -4.135306 -3.420090
+ -2.602140 -2.299128 -1.501241 -1.101780 -0.861434
+ -0.640168 -0.207701 -1.076344 -1.122030
+
+! phi = -150.0
+ 0.084069 1.420317 1.624350 2.047200 2.653910
+ 2.716410 2.321416 1.985454 1.557466 2.463293
+ -0.225720 -1.815886 -2.583256 -3.006154 -2.551995
+ -1.890683 -1.354215 -0.727243 0.068512 -0.225016
+ -0.765479 -1.283444 -1.293226 -0.816303
+
+! phi = -135.0
+ 0.927992 1.521370 2.242218 2.546305 3.111384
+ 2.918410 2.460813 2.187970 2.058314 1.852278
+ 0.115935 -1.183897 -1.995479 -2.278329 -1.959136
+ -1.340467 -0.932949 0.021790 0.313725 -0.517358
+ -1.152891 -0.983285 -0.566518 -0.442565
+
+! phi = -120.0
+ 1.357468 1.959160 2.698894 3.037857 3.698960
+ 3.558453 2.639296 2.773853 2.719664 1.627997
+ 0.705667 -0.785637 -2.118268 -2.628489 -1.803113
+ -0.425969 -0.062320 0.439040 0.910952 -0.546994
+ -0.968118 -0.856791 -0.250116 0.449309
+
+! phi = -105.0
+ 2.045006 2.544424 2.818030 3.088582 3.370620
+ 3.551568 3.073520 2.903794 2.956634 2.124759
+ 0.906487 -0.823628 -2.090819 -2.241579 -1.456524
+ 0.206160 0.082195 0.771710 1.040241 -0.124647
+ -0.316550 -0.164333 0.314474 0.733747
+
+! phi = -90.0
+ 1.451735 2.748481 2.738185 3.156796 3.450028
+ 3.344157 3.180200 3.898724 3.335030 2.440579
+ 0.912671 -0.606502 -1.511772 -1.620864 -0.962798
+ -0.020653 0.415153 0.908250 0.459433 0.145910
+ -0.071054 0.017622 0.280839 0.748823
+
+! phi = -75.0
+ 1.378160 3.345958 2.352424 3.063543 3.814070
+ 3.700796 3.580310 4.212293 3.536425 1.693809
+ 0.095172 -0.682452 -0.123614 -0.427765 -0.598368
+ 0.226352 0.423308 0.301999 0.551890 0.191719
+ -0.253585 -0.190548 -0.253412 0.468922
+
+! phi = -60.0
+ 0.237754 1.229980 1.716960 3.168570 4.208190
+ 4.391860 4.276080 3.673107 2.272295 -0.482789
+ -0.406695 -0.038919 -0.357600 -0.823341 -0.173146
+ 0.139806 0.267796 0.322420 0.309664 -0.666399
+ -0.948631 -1.534365 -1.479968 -0.204264
+
+! phi = -45.0
+ -1.184837 0.078060 2.347410 4.211350 5.376000
+ 5.389940 4.380200 2.461506 1.123713 0.107016
+ 0.007574 -0.149443 -0.797230 -0.582210 0.082910
+ 0.271580 -0.045570 0.379430 0.247770 -0.890956
+ -1.582430 -1.954532 -1.980965 -2.000433
+
+! phi = -30.0
+ -1.174720 1.067030 4.180460 6.741610 6.070770
+ 4.806470 2.783340 1.320806 0.765978 -0.008448
+ 0.276860 -0.707140 1.314360 1.522590 1.915550
+ 2.223490 0.194290 0.534000 0.331780 -1.595147
+ -2.849141 -3.550465 -3.277369 -2.655135
+
+! phi = -15.0
+ 0.293590 5.588070 3.732620 3.217620 3.272450
+ 2.517320 1.588700 1.381760 0.856410 0.655170
+ 1.616970 0.846920 0.511070 0.740760 1.021020
+ 1.616580 -0.342400 0.181770 -0.613920 -2.558037
+ -3.786839 -3.807325 -3.155346 -1.749204
+
+! phi = 0.0
+ 2.832310 0.787990 0.323280 0.479230 0.628600
+ 0.976330 1.238750 1.671950 1.645480 2.520340
+ 1.606970 0.776350 0.119780 0.070390 0.121170
+ -1.569230 -1.213010 -1.846360 -2.744510 -3.792530
+ -3.934880 -3.615930 -2.675750 -0.924170
+
+! phi = 15.0
+ -0.778340 -1.912680 -2.052140 -1.846280 -1.047430
+ 0.183400 1.682950 2.223500 1.358370 2.448660
+ 1.436920 0.678570 -0.237060 -0.535320 -0.790380
+ -2.182580 -3.251140 -4.195110 -4.269270 -3.908210
+ -3.455620 -2.773970 1.755370 0.313410
+
+! phi = 30.0
+ -2.963810 -3.483730 -3.441809 -2.400349 -1.125083
+ 0.336200 1.428450 1.394630 0.970370 2.462720
+ 1.522430 0.553620 -0.407380 -1.482950 -3.613920
+ -4.159810 -4.709721 -4.496271 -3.764540 -2.959140
+ -1.963850 -1.071260 -1.599580 -2.445320
+
+! phi = 45.0
+ -4.021496 -3.836549 -3.365327 -2.334377 -0.984725
+ 0.362000 0.814380 0.754110 0.502370 1.903420
+ 0.770220 -0.416420 -3.286310 -3.875270 -4.611550
+ -5.287977 -5.146239 -4.038627 -2.865450 -2.368170
+ -2.860490 -3.416560 -3.666490 -3.595217
+
+! phi = 60.0
+ -3.353683 -2.984416 -2.317412 -1.240143 -0.257890
+ 0.722610 0.668070 0.438130 2.395330 1.632470
+ -2.041450 -3.218100 -3.915080 -4.568574 -5.096776
+ -5.526955 -5.005312 -3.777879 -2.840678 -3.508820
+ -3.756430 -3.640810 -3.451845 -3.342810
+
+! phi = 75.0
+ -2.248733 -1.641080 -1.010583 0.039656 0.636063
+ 0.823710 0.517140 -0.013120 -0.370910 -1.192809
+ -2.305650 -3.420580 -4.484960 -5.597237 -5.601264
+ -5.727739 -4.740525 -3.819378 -3.685150 -4.151360
+ -4.170739 -3.725589 -3.736732 -2.620673
+
+! phi = 90.0
+ -1.720840 -1.177830 -0.428430 0.277730 0.807900
+ 0.803260 0.482510 -0.336900 -0.786270 -1.774070
+ -2.793220 -3.828560 -5.211800 -6.294328 -6.617221
+ -5.763953 -5.072995 -3.911450 -4.158306 -4.473413
+ -4.099325 -3.769822 -3.157300 -2.651694
+
+! phi = 105.0
+ -1.850640 -1.092420 -0.445020 0.128490 1.005520
+ 0.884820 0.485850 -0.218470 -0.857670 -1.682330
+ -3.014400 -4.481110 -6.053510 -6.865400 -6.871130
+ -5.728240 -3.912230 -4.802110 -5.034640 -4.715990
+ -4.600554 -4.086721 -3.274630 -2.410940
+
+! phi = 120.0
+ -1.969230 -1.116650 -0.540250 -0.150330 0.763520
+ 1.038890 0.758480 0.313530 -0.333050 -1.872770
+ -3.366270 -5.008260 -6.124810 -7.034830 -6.724320
+ -3.700200 -4.510620 -5.185650 -5.361620 -4.847490
+ -4.444320 -4.004260 -3.415720 -2.751230
+
+! phi = 135.0
+ -2.111250 -1.168960 -0.322790 -0.006920 0.316660
+ 1.086270 0.939170 0.625340 -0.166360 -1.830310
+ -3.469470 -4.946030 -6.112560 -1.915580 -4.047310
+ -4.996740 -4.996730 -4.842690 -4.886620 -4.300540
+ -4.494620 -4.442210 -4.163570 -3.183510
+
+! phi = 150.0
+ -1.757590 -0.403620 0.023920 0.362390 0.634520
+ 1.264920 1.361360 0.948420 -0.073680 -1.483560
+ -3.152820 1.835120 -1.762860 -5.093660 -5.744830
+ -5.390070 -4.783930 -4.190630 -4.115420 -4.042280
+ -4.125570 -4.028550 -4.026100 -2.937910
+
+! phi = 165.0
+ -0.810590 -0.071500 0.378890 0.543310 1.277880
+ 1.641310 1.698840 1.519950 0.631950 -1.088670
+ -2.736530 -0.735240 -4.563830 -6.408350 -5.889450
+ -5.141750 -4.194970 -3.666490 -3.843450 -3.555000
+ -3.548722 -3.246995 -2.751289 -1.814368
+
+
+! proline
+! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
+C N CP1 C N CP1 C NH1 24
+
+! phi = -180
+ 2.973500 3.348200 3.062900 2.113400 1.040500
+ 0.770600 0.785200 0.263300 -0.479000 -0.583000
+ -0.463800 -0.292600 0.000000 0.259100 0.177100
+ -0.151200 -0.173500 0.211700 0.348900 -0.135600
+ -0.950000 -1.256600 -0.292800 1.560000
+
+! phi = -165
+ 5.674100 6.011400 5.562700 4.467300 3.390800
+ 3.008800 2.848600 2.311200 1.661400 1.468400
+ 1.142700 1.437400 2.113200 2.799500 2.989100
+ 2.869000 3.016100 3.328500 3.232900 2.547600
+ 1.647200 1.422700 2.517100 4.339800
+
+! phi = -150
+ 6.752800 6.973200 6.444300 5.389800 4.438600
+ 4.046000 3.832800 3.442400 3.303500 3.010000
+ 2.838100 3.162200 3.778300 4.362800 4.603600
+ 4.546200 4.702100 4.837200 4.549500 3.849600
+ 3.099200 3.031800 4.060200 5.624800
+
+! phi = -135
+ 7.627800 8.153400 7.342500 5.893500 4.799200
+ 4.433400 4.551500 4.442800 2.222200 0.776300
+ 0.790000 2.152300 3.932900 5.274900 5.830800
+ 5.988600 5.588500 5.211000 4.918000 4.292100
+ 3.495500 3.449800 4.617700 6.311700
+
+! phi = -120
+ 8.115600 8.477200 7.754300 6.585000 5.537900
+ 4.964300 4.929000 4.421200 2.336100 1.257800
+ 1.769300 3.359900 5.018000 6.055500 6.217600
+ 5.726100 5.512200 5.820200 5.716700 4.872300
+ 4.066800 4.094600 5.284900 6.931500
+
+! phi = -105
+ 9.249700 9.483000 8.668500 7.525300 7.003200
+ 6.834600 6.822100 5.287600 3.320600 2.640300
+ 3.464800 5.100300 6.537600 6.885600 5.842000
+ 5.248700 5.540200 6.652400 7.196700 6.625400
+ 5.710100 5.581700 6.651500 8.192800
+
+! phi = -90
+ 9.335600 9.208000 8.564600 8.010200 7.885100
+ 8.212200 8.737100 8.429100 7.306500 6.474200
+ 6.651300 7.484700 8.195300 8.295000 7.407200
+ 6.529900 6.242000 6.227500 6.347300 6.449700
+ 6.404700 6.579300 7.391700 8.570700
+
+! phi = -75
+ 10.955200 11.455400 11.173300 10.428700 10.062400
+ 10.044500 9.279600 6.965100 5.361500 5.102700
+ 6.267600 7.871600 8.009800 7.104500 6.616400
+ 6.733700 7.504000 8.664700 9.282800 8.795900
+ 7.872500 7.612400 8.498100 9.894000
+
+! phi = -60
+ 8.422900 8.529200 8.608500 9.306400 10.239400
+ 11.025900 11.510800 9.283500 7.566000 6.624600
+ 7.038700 8.222400 8.786400 8.512000 8.103500
+ 7.988200 8.192900 8.291000 8.055600 7.436800
+ 6.651800 6.317000 6.802500 7.746300
+
+! phi = -45
+ 6.913200 7.937400 8.610800 9.316600 9.388500
+ 9.408400 8.828800 7.297900 5.456400 4.742700
+ 5.793100 7.118800 7.565400 7.598500 7.438700
+ 7.512500 7.878100 8.082200 7.642700 6.320500
+ 4.680400 3.830500 4.215800 5.435200
+
+! phi = -30
+ 5.466700 7.116000 8.908800 8.347200 7.413500
+ 7.047000 6.031600 4.193100 2.674800 3.023700
+ 4.485300 5.451700 6.214900 6.422600 6.229300
+ 6.191100 6.488900 6.646400 5.833400 3.751300
+ 1.719800 1.064900 1.955800 3.860800
+
+! phi = -15
+ 3.061500 5.603800 12.179500 6.295200 5.323400
+ 4.826500 3.705600 2.461500 2.291600 3.145900
+ 3.562100 4.443600 5.337500 5.728800 5.694800
+ 5.641600 5.943300 6.169000 4.759500 2.569400
+ 1.357100 1.669800 3.212300 5.031900
+
+! phi = 0
+ 8.085900 8.051100 5.023600 3.450800 2.836100
+ 2.192500 1.566200 1.456300 2.039300 1.945200
+ 2.188400 2.921300 3.467500 3.543500 3.374500
+ 3.472300 4.069900 3.615600 2.082200 0.958600
+ 0.792600 1.494200 2.794900 4.853100
+
+! phi = 15
+ 6.639500 5.177400 3.252300 1.952700 1.078400
+ 0.888300 1.505400 2.442300 2.178600 1.578600
+ 1.777400 2.395400 2.820200 2.795200 2.662400
+ 2.917100 2.562100 1.557900 1.322300 1.631400
+ 2.051200 2.555600 3.039100 4.915000
+
+! phi = 30
+ 7.548800 5.095500 2.747000 0.955200 0.444500
+ 1.318700 2.733300 3.223200 2.565500 2.150900
+ 2.394400 2.939300 3.266000 3.210000 3.113400
+ 2.491300 0.978300 0.815300 1.522700 2.055600
+ 2.199900 2.327600 3.474200 7.977800
+
+! phi = 45
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 60
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 75
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 90
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 105
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 120
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 135
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 150
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 165
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+!2 adjacent prolines
+! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
+C N CP1 C N CP1 C N 24
+
+! phi = -180
+ 2.973500 3.348200 3.062900 2.113400 1.040500
+ 0.770600 0.785200 0.263300 -0.479000 -0.583000
+ -0.463800 -0.292600 0.000000 0.259100 0.177100
+ -0.151200 -0.173500 0.211700 0.348900 -0.135600
+ -0.950000 -1.256600 -0.292800 1.560000
+
+! phi = -165
+ 5.674100 6.011400 5.562700 4.467300 3.390800
+ 3.008800 2.848600 2.311200 1.661400 1.468400
+ 1.142700 1.437400 2.113200 2.799500 2.989100
+ 2.869000 3.016100 3.328500 3.232900 2.547600
+ 1.647200 1.422700 2.517100 4.339800
+
+! phi = -150
+ 6.752800 6.973200 6.444300 5.389800 4.438600
+ 4.046000 3.832800 3.442400 3.303500 3.010000
+ 2.838100 3.162200 3.778300 4.362800 4.603600
+ 4.546200 4.702100 4.837200 4.549500 3.849600
+ 3.099200 3.031800 4.060200 5.624800
+
+! phi = -135
+ 7.627800 8.153400 7.342500 5.893500 4.799200
+ 4.433400 4.551500 4.442800 2.222200 0.776300
+ 0.790000 2.152300 3.932900 5.274900 5.830800
+ 5.988600 5.588500 5.211000 4.918000 4.292100
+ 3.495500 3.449800 4.617700 6.311700
+
+! phi = -120
+ 8.115600 8.477200 7.754300 6.585000 5.537900
+ 4.964300 4.929000 4.421200 2.336100 1.257800
+ 1.769300 3.359900 5.018000 6.055500 6.217600
+ 5.726100 5.512200 5.820200 5.716700 4.872300
+ 4.066800 4.094600 5.284900 6.931500
+
+! phi = -105
+ 9.249700 9.483000 8.668500 7.525300 7.003200
+ 6.834600 6.822100 5.287600 3.320600 2.640300
+ 3.464800 5.100300 6.537600 6.885600 5.842000
+ 5.248700 5.540200 6.652400 7.196700 6.625400
+ 5.710100 5.581700 6.651500 8.192800
+
+! phi = -90
+ 9.335600 9.208000 8.564600 8.010200 7.885100
+ 8.212200 8.737100 8.429100 7.306500 6.474200
+ 6.651300 7.484700 8.195300 8.295000 7.407200
+ 6.529900 6.242000 6.227500 6.347300 6.449700
+ 6.404700 6.579300 7.391700 8.570700
+
+! phi = -75
+ 10.955200 11.455400 11.173300 10.428700 10.062400
+ 10.044500 9.279600 6.965100 5.361500 5.102700
+ 6.267600 7.871600 8.009800 7.104500 6.616400
+ 6.733700 7.504000 8.664700 9.282800 8.795900
+ 7.872500 7.612400 8.498100 9.894000
+
+! phi = -60
+ 8.422900 8.529200 8.608500 9.306400 10.239400
+ 11.025900 11.510800 9.283500 7.566000 6.624600
+ 7.038700 8.222400 8.786400 8.512000 8.103500
+ 7.988200 8.192900 8.291000 8.055600 7.436800
+ 6.651800 6.317000 6.802500 7.746300
+
+! phi = -45
+ 6.913200 7.937400 8.610800 9.316600 9.388500
+ 9.408400 8.828800 7.297900 5.456400 4.742700
+ 5.793100 7.118800 7.565400 7.598500 7.438700
+ 7.512500 7.878100 8.082200 7.642700 6.320500
+ 4.680400 3.830500 4.215800 5.435200
+
+! phi = -30
+ 5.466700 7.116000 8.908800 8.347200 7.413500
+ 7.047000 6.031600 4.193100 2.674800 3.023700
+ 4.485300 5.451700 6.214900 6.422600 6.229300
+ 6.191100 6.488900 6.646400 5.833400 3.751300
+ 1.719800 1.064900 1.955800 3.860800
+
+! phi = -15
+ 3.061500 5.603800 12.179500 6.295200 5.323400
+ 4.826500 3.705600 2.461500 2.291600 3.145900
+ 3.562100 4.443600 5.337500 5.728800 5.694800
+ 5.641600 5.943300 6.169000 4.759500 2.569400
+ 1.357100 1.669800 3.212300 5.031900
+
+! phi = 0
+ 8.085900 8.051100 5.023600 3.450800 2.836100
+ 2.192500 1.566200 1.456300 2.039300 1.945200
+ 2.188400 2.921300 3.467500 3.543500 3.374500
+ 3.472300 4.069900 3.615600 2.082200 0.958600
+ 0.792600 1.494200 2.794900 4.853100
+
+! phi = 15
+ 6.639500 5.177400 3.252300 1.952700 1.078400
+ 0.888300 1.505400 2.442300 2.178600 1.578600
+ 1.777400 2.395400 2.820200 2.795200 2.662400
+ 2.917100 2.562100 1.557900 1.322300 1.631400
+ 2.051200 2.555600 3.039100 4.915000
+
+! phi = 30
+ 7.548800 5.095500 2.747000 0.955200 0.444500
+ 1.318700 2.733300 3.223200 2.565500 2.150900
+ 2.394400 2.939300 3.266000 3.210000 3.113400
+ 2.491300 0.978300 0.815300 1.522700 2.055600
+ 2.199900 2.327600 3.474200 7.977800
+
+! phi = 45
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 60
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 75
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 90
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 105
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 120
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 135
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 150
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! phi = 165
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000 0.000000
+ 0.000000 0.000000 0.000000 0.000000
+
+! glycine map
+! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
+C NH1 CT2 C NH1 CT2 C NH1 24
+
+! phi = -180
+ 0.235350 0.182300 0.177200 0.396800 0.859400
+ 1.489700 2.092500 2.297700 1.808600 0.696200
+ -0.563300 -1.432700 -1.015100 1.426300 -0.564300
+ 0.696200 1.808200 2.301700 2.092600 1.489100
+ 0.859500 0.396900 0.176900 0.182400
+
+! phi = -165
+ 0.020100 -0.203800 -0.269700 0.014200 0.620800
+ 1.392400 2.046200 2.188200 1.683900 0.688500
+ -0.373700 -0.703500 0.837800 3.704000 -0.730100
+ 0.594100 1.713100 2.205800 2.026400 1.529800
+ 1.027400 0.623800 0.348400 0.182800
+
+! phi = -150
+ -0.533600 -0.807400 -0.804600 -0.379800 0.365300
+ 1.168000 1.641000 1.618100 1.302200 0.615100
+ 0.065700 0.738500 2.959500 -2.036600 -0.934600
+ 0.407900 1.517000 1.984800 1.833100 1.435200
+ 0.995600 0.562200 0.150600 -0.209000
+
+! phi = -135
+ -1.208500 -1.429400 -1.319200 -0.817500 -0.112400
+ 0.454400 0.737600 0.879300 0.850100 0.670300
+ 0.943500 -2.651200 -2.829400 -2.199100 -1.065700
+ 0.279600 1.322000 1.668300 1.521300 1.193900
+ 0.765300 0.246000 -0.315500 -0.823200
+
+! phi = -120
+ -1.789100 -1.965500 -1.860700 -1.447900 -0.896500
+ -0.401000 -0.015100 0.321300 0.634600 0.976300
+ -1.977500 -2.883200 -2.848500 -2.137900 -0.960300
+ 0.308700 1.098100 1.245300 1.133600 0.881800
+ 0.448200 -0.153900 -0.823700 -1.404300
+
+! phi = -105
+ -2.246700 -2.487000 -2.473700 -2.135600 -1.577700
+ -0.980600 -0.429100 0.144700 0.734000 -0.918300
+ -2.299200 -2.882200 -2.668600 -1.847100 -0.719800
+ 0.107000 0.496000 0.553500 0.584300 0.494000
+ 0.098300 -0.529800 -1.237900 -1.840100
+
+! phi = -90
+ -2.851100 -3.181100 -3.199500 -2.785300 -2.054300
+ -1.242900 -0.476500 0.288100 -0.045300 -1.470600
+ -2.558800 -2.869400 -2.450300 -1.582200 -0.930800
+ -0.426400 -0.022700 0.000000 -0.097400 -0.136100
+ -0.439600 -1.038600 -1.741000 -2.373200
+
+! phi = -75
+ -3.961800 -4.268200 -4.109000 -3.364700 -2.252200
+ -1.140400 -0.209800 0.487300 -0.746200 -2.127700
+ -2.932100 -2.898500 -2.247900 -1.730400 -1.177200
+ -0.448200 0.034900 -0.073300 -0.531600 -0.933300
+ -1.360700 -2.009200 -2.745700 -3.424900
+
+! phi = -60
+ -5.408000 -5.355100 -4.640100 -3.283200 -1.710200
+ -0.423800 0.354400 -0.103700 -1.577700 -2.828300
+ -3.151200 -2.649200 -2.183000 -1.761200 -0.981700
+ -0.174700 0.262600 0.039200 -0.663000 -1.530700
+ -2.478200 -3.465600 -4.334200 -5.011200
+
+! phi = -45
+ -6.093200 -5.298400 -3.816620 -1.922530 -0.196160
+ 0.768200 0.568500 -0.831300 -2.343900 -3.037100
+ -2.663700 -2.191100 -2.022900 -1.438500 -0.649000
+ 0.077000 0.441500 0.257500 -0.491100 -1.820600
+ -3.473100 -4.895200 -5.790700 -6.205900
+
+! phi = -30
+ -5.258225 -3.675795 -1.631110 0.430085 1.496470
+ 0.318200 -0.555100 -1.695500 -2.434200 -2.192600
+ -1.691300 -1.890000 -1.708500 -1.206300 -0.567400
+ 0.054300 0.497200 0.599600 -0.171000 -2.137600
+ -4.237000 -5.584100 -6.135100 -6.067000
+
+! phi = -15
+ -3.161820 -0.902080 1.432450 -1.452885 -1.560780
+ -1.665600 -1.783100 -1.755100 -1.329300 -0.731100
+ -1.317000 -1.662800 -1.601200 -1.294900 -0.817300
+ -0.197100 0.549500 0.850400 -0.689700 -2.819900
+ -4.393000 -5.111500 -5.205690 -4.654785
+
+! phi = 0
+ 0.034035 -2.349860 -3.412065 -3.620070 -3.450950
+ -2.875650 -1.787800 -0.541250 0.410450 -0.372500
+ -1.126850 -1.498450 -1.608700 -1.498450 -1.126850
+ -0.372500 0.410450 -0.541250 -1.787800 -2.875650
+ -3.450950 -3.620070 -3.412065 -2.349860
+
+! phi = 15
+ -3.162345 -4.654785 -5.205690 -5.111500 -4.393000
+ -2.819900 -0.689700 0.850400 0.549500 -0.197100
+ -0.817300 -1.294900 -1.601200 -1.662800 -1.317000
+ -0.731100 -1.329300 -1.755100 -1.783100 -1.665600
+ -1.560780 -1.452885 1.432450 -0.902080
+
+! phi = 30
+ -5.258220 -6.067000 -6.135100 -5.584100 -4.237000
+ -2.137600 -0.171000 0.599600 0.497200 0.054300
+ -0.567400 -1.206300 -1.708500 -1.890000 -1.691300
+ -2.192600 -2.434200 -1.695500 -0.555100 0.318200
+ 1.496470 0.430085 -1.631110 -3.675795
+
+! phi = 45
+ -6.093300 -6.205900 -5.790700 -4.895200 -3.473100
+ -1.820600 -0.491100 0.257500 0.441500 0.077000
+ -0.649000 -1.438500 -2.022900 -2.191100 -2.663700
+ -3.037100 -2.343900 -0.831300 0.568500 0.768200
+ -0.196160 -1.922530 -3.816620 -5.298400
+
+! phi = 60
+ -5.407500 -5.011200 -4.334200 -3.465600 -2.478200
+ -1.530700 -0.663000 0.039200 0.262600 -0.174700
+ -0.981700 -1.761200 -2.183000 -2.649200 -3.151200
+ -2.828300 -1.577700 -0.103700 0.354400 -0.423800
+ -1.710200 -3.283200 -4.640100 -5.355100
+
+! phi = 75
+ -3.961900 -3.424900 -2.745700 -2.009200 -1.360700
+ -0.933300 -0.531600 -0.073300 0.034900 -0.448200
+ -1.177200 -1.730400 -2.247900 -2.898500 -2.932100
+ -2.127700 -0.746200 0.487300 -0.209800 -1.140400
+ -2.252200 -3.364700 -4.109000 -4.268200
+
+! phi = 90
+ -2.854500 -2.373200 -1.741000 -1.038600 -0.439600
+ -0.136100 -0.097400 0.000000 -0.022700 -0.426400
+ -0.930800 -1.582200 -2.450300 -2.869400 -2.558800
+ -1.470600 -0.045300 0.288100 -0.476500 -1.242900
+ -2.054300 -2.785300 -3.199500 -3.181100
+
+! phi = 105
+ -2.246400 -1.840100 -1.237900 -0.529800 0.098300
+ 0.494000 0.584300 0.553500 0.496000 0.107000
+ -0.719800 -1.847100 -2.668600 -2.882200 -2.299200
+ -0.918300 0.734000 0.144700 -0.429100 -0.980600
+ -1.577700 -2.135600 -2.473700 -2.487000
+
+! phi = 120
+ -1.788800 -1.404300 -0.823700 -0.153900 0.448200
+ 0.881800 1.133600 1.245300 1.098100 0.308700
+ -0.960300 -2.137900 -2.848500 -2.883200 -1.977500
+ 0.976300 0.634600 0.321300 -0.015100 -0.401000
+ -0.896500 -1.447900 -1.860700 -1.965500
+
+! phi = 135
+ -1.208900 -0.823200 -0.315500 0.246000 0.765300
+ 1.193900 1.521300 1.668300 1.322000 0.279600
+ -1.065700 -2.199100 -2.829400 -2.651200 0.943500
+ 0.670300 0.850100 0.879300 0.737600 0.454400
+ -0.112400 -0.817500 -1.319200 -1.429400
+
+! phi = 150
+ -0.533400 -0.209000 0.150600 0.562200 0.995600
+ 1.435200 1.833100 1.984800 1.517000 0.407900
+ -0.934600 -2.036600 2.959500 0.738500 0.065700
+ 0.615100 1.302200 1.618100 1.641000 1.168000
+ 0.365300 -0.379800 -0.804600 -0.807400
+
+! phi = 165
+ 0.019900 0.182800 0.348400 0.623800 1.027400
+ 1.529800 2.026400 2.205800 1.713100 0.594100
+ -0.730100 3.704000 0.837800 -0.703500 -0.373700
+ 0.688500 1.683900 2.188200 2.046200 1.392400
+ 0.620800 0.014200 -0.269700 -0.203800
+
+! glycine before proline map: use glycine map
+! mp2/aug-cc-pVDZ//RIMP2/VTZ/VQZ CBS map
+C NH1 CT2 C NH1 CT2 C N 24
+
+! phi = -180
+ 0.235350 0.182300 0.177200 0.396800 0.859400
+ 1.489700 2.092500 2.297700 1.808600 0.696200
+ -0.563300 -1.432700 -1.015100 1.426300 -0.564300
+ 0.696200 1.808200 2.301700 2.092600 1.489100
+ 0.859500 0.396900 0.176900 0.182400
+
+! phi = -165
+ 0.020100 -0.203800 -0.269700 0.014200 0.620800
+ 1.392400 2.046200 2.188200 1.683900 0.688500
+ -0.373700 -0.703500 0.837800 3.704000 -0.730100
+ 0.594100 1.713100 2.205800 2.026400 1.529800
+ 1.027400 0.623800 0.348400 0.182800
+
+! phi = -150
+ -0.533600 -0.807400 -0.804600 -0.379800 0.365300
+ 1.168000 1.641000 1.618100 1.302200 0.615100
+ 0.065700 0.738500 2.959500 -2.036600 -0.934600
+ 0.407900 1.517000 1.984800 1.833100 1.435200
+ 0.995600 0.562200 0.150600 -0.209000
+
+! phi = -135
+ -1.208500 -1.429400 -1.319200 -0.817500 -0.112400
+ 0.454400 0.737600 0.879300 0.850100 0.670300
+ 0.943500 -2.651200 -2.829400 -2.199100 -1.065700
+ 0.279600 1.322000 1.668300 1.521300 1.193900
+ 0.765300 0.246000 -0.315500 -0.823200
+
+! phi = -120
+ -1.789100 -1.965500 -1.860700 -1.447900 -0.896500
+ -0.401000 -0.015100 0.321300 0.634600 0.976300
+ -1.977500 -2.883200 -2.848500 -2.137900 -0.960300
+ 0.308700 1.098100 1.245300 1.133600 0.881800
+ 0.448200 -0.153900 -0.823700 -1.404300
+
+! phi = -105
+ -2.246700 -2.487000 -2.473700 -2.135600 -1.577700
+ -0.980600 -0.429100 0.144700 0.734000 -0.918300
+ -2.299200 -2.882200 -2.668600 -1.847100 -0.719800
+ 0.107000 0.496000 0.553500 0.584300 0.494000
+ 0.098300 -0.529800 -1.237900 -1.840100
+
+! phi = -90
+ -2.851100 -3.181100 -3.199500 -2.785300 -2.054300
+ -1.242900 -0.476500 0.288100 -0.045300 -1.470600
+ -2.558800 -2.869400 -2.450300 -1.582200 -0.930800
+ -0.426400 -0.022700 0.000000 -0.097400 -0.136100
+ -0.439600 -1.038600 -1.741000 -2.373200
+
+! phi = -75
+ -3.961800 -4.268200 -4.109000 -3.364700 -2.252200
+ -1.140400 -0.209800 0.487300 -0.746200 -2.127700
+ -2.932100 -2.898500 -2.247900 -1.730400 -1.177200
+ -0.448200 0.034900 -0.073300 -0.531600 -0.933300
+ -1.360700 -2.009200 -2.745700 -3.424900
+
+! phi = -60
+ -5.408000 -5.355100 -4.640100 -3.283200 -1.710200
+ -0.423800 0.354400 -0.103700 -1.577700 -2.828300
+ -3.151200 -2.649200 -2.183000 -1.761200 -0.981700
+ -0.174700 0.262600 0.039200 -0.663000 -1.530700
+ -2.478200 -3.465600 -4.334200 -5.011200
+
+! phi = -45
+ -6.093200 -5.298400 -3.816620 -1.922530 -0.196160
+ 0.768200 0.568500 -0.831300 -2.343900 -3.037100
+ -2.663700 -2.191100 -2.022900 -1.438500 -0.649000
+ 0.077000 0.441500 0.257500 -0.491100 -1.820600
+ -3.473100 -4.895200 -5.790700 -6.205900
+
+! phi = -30
+ -5.258225 -3.675795 -1.631110 0.430085 1.496470
+ 0.318200 -0.555100 -1.695500 -2.434200 -2.192600
+ -1.691300 -1.890000 -1.708500 -1.206300 -0.567400
+ 0.054300 0.497200 0.599600 -0.171000 -2.137600
+ -4.237000 -5.584100 -6.135100 -6.067000
+
+! phi = -15
+ -3.161820 -0.902080 1.432450 -1.452885 -1.560780
+ -1.665600 -1.783100 -1.755100 -1.329300 -0.731100
+ -1.317000 -1.662800 -1.601200 -1.294900 -0.817300
+ -0.197100 0.549500 0.850400 -0.689700 -2.819900
+ -4.393000 -5.111500 -5.205690 -4.654785
+
+! phi = 0
+ 0.034035 -2.349860 -3.412065 -3.620070 -3.450950
+ -2.875650 -1.787800 -0.541250 0.410450 -0.372500
+ -1.126850 -1.498450 -1.608700 -1.498450 -1.126850
+ -0.372500 0.410450 -0.541250 -1.787800 -2.875650
+ -3.450950 -3.620070 -3.412065 -2.349860
+
+! phi = 15
+ -3.162345 -4.654785 -5.205690 -5.111500 -4.393000
+ -2.819900 -0.689700 0.850400 0.549500 -0.197100
+ -0.817300 -1.294900 -1.601200 -1.662800 -1.317000
+ -0.731100 -1.329300 -1.755100 -1.783100 -1.665600
+ -1.560780 -1.452885 1.432450 -0.902080
+
+! phi = 30
+ -5.258220 -6.067000 -6.135100 -5.584100 -4.237000
+ -2.137600 -0.171000 0.599600 0.497200 0.054300
+ -0.567400 -1.206300 -1.708500 -1.890000 -1.691300
+ -2.192600 -2.434200 -1.695500 -0.555100 0.318200
+ 1.496470 0.430085 -1.631110 -3.675795
+
+! phi = 45
+ -6.093300 -6.205900 -5.790700 -4.895200 -3.473100
+ -1.820600 -0.491100 0.257500 0.441500 0.077000
+ -0.649000 -1.438500 -2.022900 -2.191100 -2.663700
+ -3.037100 -2.343900 -0.831300 0.568500 0.768200
+ -0.196160 -1.922530 -3.816620 -5.298400
+
+! phi = 60
+ -5.407500 -5.011200 -4.334200 -3.465600 -2.478200
+ -1.530700 -0.663000 0.039200 0.262600 -0.174700
+ -0.981700 -1.761200 -2.183000 -2.649200 -3.151200
+ -2.828300 -1.577700 -0.103700 0.354400 -0.423800
+ -1.710200 -3.283200 -4.640100 -5.355100
+
+! phi = 75
+ -3.961900 -3.424900 -2.745700 -2.009200 -1.360700
+ -0.933300 -0.531600 -0.073300 0.034900 -0.448200
+ -1.177200 -1.730400 -2.247900 -2.898500 -2.932100
+ -2.127700 -0.746200 0.487300 -0.209800 -1.140400
+ -2.252200 -3.364700 -4.109000 -4.268200
+
+! phi = 90
+ -2.854500 -2.373200 -1.741000 -1.038600 -0.439600
+ -0.136100 -0.097400 0.000000 -0.022700 -0.426400
+ -0.930800 -1.582200 -2.450300 -2.869400 -2.558800
+ -1.470600 -0.045300 0.288100 -0.476500 -1.242900
+ -2.054300 -2.785300 -3.199500 -3.181100
+
+! phi = 105
+ -2.246400 -1.840100 -1.237900 -0.529800 0.098300
+ 0.494000 0.584300 0.553500 0.496000 0.107000
+ -0.719800 -1.847100 -2.668600 -2.882200 -2.299200
+ -0.918300 0.734000 0.144700 -0.429100 -0.980600
+ -1.577700 -2.135600 -2.473700 -2.487000
+
+! phi = 120
+ -1.788800 -1.404300 -0.823700 -0.153900 0.448200
+ 0.881800 1.133600 1.245300 1.098100 0.308700
+ -0.960300 -2.137900 -2.848500 -2.883200 -1.977500
+ 0.976300 0.634600 0.321300 -0.015100 -0.401000
+ -0.896500 -1.447900 -1.860700 -1.965500
+
+! phi = 135
+ -1.208900 -0.823200 -0.315500 0.246000 0.765300
+ 1.193900 1.521300 1.668300 1.322000 0.279600
+ -1.065700 -2.199100 -2.829400 -2.651200 0.943500
+ 0.670300 0.850100 0.879300 0.737600 0.454400
+ -0.112400 -0.817500 -1.319200 -1.429400
+
+! phi = 150
+ -0.533400 -0.209000 0.150600 0.562200 0.995600
+ 1.435200 1.833100 1.984800 1.517000 0.407900
+ -0.934600 -2.036600 2.959500 0.738500 0.065700
+ 0.615100 1.302200 1.618100 1.641000 1.168000
+ 0.365300 -0.379800 -0.804600 -0.807400
+
+! phi = 165
+ 0.019900 0.182800 0.348400 0.623800 1.027400
+ 1.529800 2.026400 2.205800 1.713100 0.594100
+ -0.730100 3.704000 0.837800 -0.703500 -0.373700
+ 0.688500 1.683900 2.188200 2.046200 1.392400
+ 0.620800 0.014200 -0.269700 -0.203800
+
+NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch -
+cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
+ !adm jr., 2013 correction
+!
+!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
+!
+!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
+!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
+!
+!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4
+!
+!carbons
+C 0.000000 -0.110000 2.000000 ! ALLOW PEP POL ARO
+ ! NMA pure solvent, adm jr., 3/3/93
+CA 0.000000 -0.070000 1.992400 ! ALLOW ARO
+ ! benzene (JES)
+CC 0.000000 -0.070000 2.000000 ! ALLOW PEP POL ARO
+ ! adm jr. 3/3/92, acetic acid heat of solvation
+CD 0.000000 -0.070000 2.000000 ! ALLOW POL
+ ! adm jr. 3/19/92, acetate a.i. and dH of solvation
+CE1 0.000000 -0.068000 2.090000 !
+ ! for propene, yin/adm jr., 12/95
+CE2 0.000000 -0.064000 2.080000 !
+ ! for ethene, yin/adm jr., 12/95
+CP1 0.000000 -0.020000 2.275000 0.000000 -0.010000 1.900000 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CP2 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CP3 0.000000 -0.055000 2.175000 0.000000 -0.010000 1.900000 ! ALLOW ALI
+ ! alkane update, adm jr., 3/2/92
+CPH1 0.000000 -0.050000 1.800000 ! ALLOW ARO
+ ! adm jr., 10/23/91, imidazole solvation and sublimation
+CPH2 0.000000 -0.050000 1.800000 ! ALLOW ARO
+ ! adm jr., 10/23/91, imidazole solvation and sublimation
+CS 0.000000 -0.110000 2.200000 ! ALLOW SUL
+ ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+CPT 0.000000 -0.099000 1.860000 ! atm, indole vaporization 5/05
+CY 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05
+CAI 0.000000 -0.073000 1.990000 ! atm, indole vaporization 5/05
+ ! TRP, JWK 08/29/89
+!new alkanes atoms types for conversion to new LJ parameters for c27
+CT 0.0 -0.0200 2.275 0.0 -0.01 1.9 !
+CT1 0.0 -0.0320 2.000 0.0 -0.01 1.9 ! alkane, 4/07, viv and adm jr.
+CT2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+CT2A 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! from CT2 (GLU, HSP), 05282010, zhu
+CT3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr.
+! hydrogens
+H 0.000000 -0.046000 0.224500 ! ALLOW PEP POL SUL ARO ALC
+ ! same as TIP3P hydrogen, adm jr., 7/20/89
+HA 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+ ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HB1 0.000000 -0.022000 1.320000 !
+ ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HB2 0.000000 -0.028000 1.340000 !
+ ! Yin and MacKerell, adm jr., 5/30/02
+HE1 0.000000 -0.031000 1.250000 !
+ ! for propene, yin/adm jr., 12/95
+HE2 0.000000 -0.026000 1.260000 !
+ ! for ethene, yin/adm jr., 12/95
+!HB 0.000000 -0.022000 1.320000 ! ALLOW PEP ALI POL SUL ARO PRO ALC
+ ! methane/ethane a.i. and ethane pure solvent, adm jr, 2/3/92
+HC 0.000000 -0.046000 0.224500 ! ALLOW POL
+ ! new, small polar Hydrogen, see also adm jr. JG 8/27/89
+HP 0.000000 -0.030000 1.358200 0.000000 -0.030000 1.358200 ! ALLOW ARO
+ ! JES 8/25/89 values from Jorgensen fit to hydration energy
+HR1 0.000000 -0.046000 0.900000 ! ALLOW ARO
+ ! adm jr., 6/27/90, his
+HR2 0.000000 -0.046000 0.700000 ! ALLOW ARO
+ ! adm jr., 6/27/90, his
+HR3 0.000000 -0.007800 1.468000 ! ALLOW ARO
+ ! adm jr., 3/24/92, maintain old aliphatic H VDW params
+HS 0.000000 -0.100000 0.450000 ! ALLOW SUL
+ ! methanethiol pure solvent, adm jr., 6/22/92
+!new alkanes atoms types for conversion to new LJ parameters for c27 (see toppar_all22_prot_aliphatic_c27.str)
+HA1 0.0 -0.045 1.3400 ! alkane, viv and adm jr., 4/07
+HA2 0.0 -0.034 1.3400 ! alkane, viv and adm jr., 4/07
+HA3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98
+!nitrogens
+N 0.000000 -0.200000 1.850000 0.000000 -0.000100 1.850000 ! ALLOW PRO
+ ! 6-31g* AcProNH2, ProNH2, 6-31g*//3-21g AcProNHCH3 RLD 4/23/93
+NC2 0.000000 -0.200000 1.850000 ! ALLOW POL
+ ! JG 8/27/89; note: NH1 in ARG was changed to NC2.
+NH1 0.000000 -0.200000 1.850000 0.000000 -0.200000 1.550000 ! ALLOW PEP POL ARO
+ ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+NH2 0.000000 -0.200000 1.850000 ! ALLOW POL
+ ! adm jr.
+NH3 0.000000 -0.200000 1.850000 ! ALLOW POL
+ ! adm jr.
+NP 0.000000 -0.200000 1.850000 ! ALLOW PRO
+ ! N-terminal proline; from 6-31g* +ProNH2 RLD 9/28/90
+NR1 0.000000 -0.200000 1.850000 ! ALLOW ARO
+ ! His, adm jr., 9/4/89
+NR2 0.000000 -0.200000 1.850000 ! ALLOW ARO
+ ! His, adm jr., 9/4/89
+NR3 0.000000 -0.200000 1.850000 ! ALLOW ARO
+ ! His, adm jr., 9/4/89
+NY 0.000000 -0.200000 1.850000 ! atm, indole vaporization 5/05
+! oxygens
+O 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL
+ ! This 1,4 vdW allows the C5 dipeptide minimum to exist.(LK)
+OB 0.000000 -0.120000 1.700000 0.000000 -0.120000 1.400000 ! ALLOW PEP POL ARO
+ ! adm jr., 10/17/90, acetic acid carbonyl O
+OC 0.000000 -0.120000 1.700000 ! ALLOW POL ION
+ ! JG 8/27/89
+OH1 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO
+ ! adm jr. 8/14/90, MeOH nonbond and solvent (same as TIP3P)
+OS 0.000000 -0.152100 1.770000 ! ALLOW ALC ARO
+ ! adm jr. 9/17/90, avoid O* wildcard
+! sulfurs
+S 0.000000 -0.450000 2.000000 ! ALLOW SUL ION
+ ! adm jr., 3/3/92, methanethiol/ethylmethylsulfide pure solvent
+SM 0.000000 -0.380000 1.975000 ! ALLOW SUL ION
+ ! adm jr., 3/3/92, dimethyldisulphide pure solvent
+SS 0.000000 -0.470000 2.200000 ! ALLOW SUL
+ ! methylthiolate to water and F.E. of solvation, adm jr. 6/1/92
+
+
+HBOND CUTHB 0.5 ! If you want to do hbond analysis (only), then use
+ ! READ PARAM APPEND CARD
+ ! to append hbond parameters from the file: par_hbond.inp
+
+END
diff --git a/tools/ch2lmp/example-cmap/top_all36_prot.rtf b/tools/ch2lmp/example-cmap/top_all36_prot.rtf
new file mode 100644
index 0000000000000000000000000000000000000000..1a04473d597da4a21d66bbf9d357fd4fc8f4a155
--- /dev/null
+++ b/tools/ch2lmp/example-cmap/top_all36_prot.rtf
@@ -0,0 +1,1777 @@
+*>>>>>>>>CHARMM36 All-Hydrogen Topology File for Proteins <<<<<<
+*>>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
+*>>>>>>>>>>>>>>>>>>>>>>>>>> May 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
+* All comments to the CHARMM web site: www.charmm.org
+* parameter set discussion forum
+*
+36 1
+
+!references
+!
+!Robert B. Best, R.B., Xiao Zhu, X., Shim, J., Lopes, P.
+!Mittal, J., Feig, M. and MacKerell, A.D., Jr. "Optimization of the
+!additive CHARMM all-atom protein force field targeting improved
+!sampling of the backbone phi, psi and sidechain chi1 and chi2
+!dihedral angles," JCTC, 8: 3257-3273, 2013, PMC3549273
+
+!MacKerell, A.D., Jr., Feig, M. and Brooks, III, C.L. "Improved
+!treatment of the protein backbone in empirical force fields," Journal
+!of the American Chemical Society, 126: 698-699, 2004
+!
+!MacKerell, Jr., A. D.; Bashford, D.; Bellott, M.; Dunbrack Jr., R.L.;
+!Evanseck, J.D.; Field, M.J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.;
+!Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F.T.K.; Mattos,
+!C.; Michnick, S.; Ngo, T.; Nguyen, D.T.; Prodhom, B.; Reiher, III,
+!W.E.; Roux, B.; Schlenkrich, M.; Smith, J.C.; Stote, R.; Straub, J.;
+!Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-atom
+!empirical potential for molecular modeling and dynamics Studies of
+!proteins. Journal of Physical Chemistry B, 1998, 102, 3586-3616.
+!
+
+MASS 31 H 1.00800 ! polar H
+MASS 32 HC 1.00800 ! N-ter H
+MASS 33 HA 1.00800 ! nonpolar H
+MASS 34 HP 1.00800 ! aromatic H
+MASS 35 HB1 1.00800 ! backbone H
+MASS 36 HB2 1.00800 ! aliphatic backbone H, to CT2
+MASS 37 HR1 1.00800 ! his he1, (+) his HG,HD2
+MASS 38 HR2 1.00800 ! (+) his HE1
+MASS 39 HR3 1.00800 ! neutral his HG, HD2
+MASS 40 HS 1.00800 ! thiol hydrogen
+MASS 41 HE1 1.00800 ! for alkene; RHC=CR
+MASS 42 HE2 1.00800 ! for alkene; H2C=CR
+MASS 43 HA1 1.00800 ! alkane, CH, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 44 HA2 1.00800 ! alkane, CH2, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 45 HA3 1.00800 ! alkane, CH3, new LJ params (see toppar_all22_prot_aliphatic_c27.str)
+MASS 46 C 12.01100 ! carbonyl C, peptide backbone
+MASS 47 CA 12.01100 ! aromatic C
+MASS 48 CT 12.01100 ! aliphatic sp3 C, new LJ params, no hydrogens
+MASS 49 CT1 12.01100 ! aliphatic sp3 C for CH
+MASS 50 CT2 12.01100 ! aliphatic sp3 C for CH2
+MASS 51 CT2A 12.01100 ! from CT2 (asp, glu, hsp chi1/chi2 fitting)
+MASS 52 CT3 12.01100 ! aliphatic sp3 C for CH3
+MASS 53 CPH1 12.01100 ! his CG and CD2 carbons
+MASS 54 CPH2 12.01100 ! his CE1 carbon
+MASS 55 CPT 12.01100 ! trp C between rings
+MASS 56 CY 12.01100 ! TRP C in pyrrole ring
+MASS 57 CP1 12.01100 ! tetrahedral C (proline CA)
+MASS 58 CP2 12.01100 ! tetrahedral C (proline CB/CG)
+MASS 59 CP3 12.01100 ! tetrahedral C (proline CD)
+MASS 60 CC 12.01100 ! carbonyl C, asn,asp,gln,glu,cter,ct2
+MASS 61 CD 12.01100 ! carbonyl C, pres aspp,glup,ct1
+MASS 62 CS 12.01100 ! thiolate carbon
+MASS 63 CE1 12.01100 ! for alkene; RHC=CR
+MASS 64 CE2 12.01100 ! for alkene; H2C=CR
+MASS 65 CAI 12.01100 ! aromatic C next to CPT in trp
+MASS 66 N 14.00700 ! proline N
+MASS 67 NR1 14.00700 ! neutral his protonated ring nitrogen
+MASS 68 NR2 14.00700 ! neutral his unprotonated ring nitrogen
+MASS 69 NR3 14.00700 ! charged his ring nitrogen
+MASS 70 NH1 14.00700 ! peptide nitrogen
+MASS 71 NH2 14.00700 ! amide nitrogen
+MASS 72 NH3 14.00700 ! ammonium nitrogen
+MASS 73 NC2 14.00700 ! guanidinium nitrogen
+MASS 74 NY 14.00700 ! TRP N in pyrrole ring
+MASS 75 NP 14.00700 ! Proline ring NH2+ (N-terminal)
+MASS 76 O 15.99900 ! carbonyl oxygen
+MASS 77 OB 15.99900 ! carbonyl oxygen in acetic acid
+MASS 78 OC 15.99900 ! carboxylate oxygen
+MASS 79 OH1 15.99900 ! hydroxyl oxygen
+MASS 80 OS 15.99940 ! ester oxygen
+MASS 81 S 32.06000 ! sulphur
+MASS 82 SM 32.06000 ! sulfur C-S-S-C type
+MASS 83 SS 32.06000 ! thiolate sulfur
+
+DECL -CA
+DECL -C
+DECL -O
+DECL +N
+DECL +HN
+DECL +CA
+DEFA FIRS NTER LAST CTER
+AUTO ANGLES DIHE PATCH
+
+RESI ALA 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1
+ATOM HA HB1 0.09 ! | /
+GROUP ! HA-CA--CB-HB2
+ATOM CB CT3 -0.27 ! | \
+ATOM HB1 HA3 0.09 ! | HB3
+ATOM HB2 HA3 0.09 ! O=C
+ATOM HB3 HA3 0.09 ! |
+GROUP !
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA N HN N CA
+BOND C CA C +N CA HA CB HB1 CB HB2 CB HB3
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996
+IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390
+IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558
+IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297
+IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613
+IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461
+IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840
+IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109
+IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119
+IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114
+
+RESI ARG 1.00
+GROUP
+ATOM N NH1 -0.47 ! | HH11
+ATOM HN H 0.31 ! HN-N |
+ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE NH1-HH12
+ATOM HA HB1 0.09 ! | | | | | //(+)
+GROUP ! HA-CA--CB--CG--CD--NE--CZ
+ATOM CB CT2 -0.18 ! | | | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 NH2-HH22
+ATOM HB2 HA2 0.09 ! O=C |
+GROUP ! | HH21
+ATOM CG CT2 -0.18
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+GROUP
+ATOM CD CT2 0.20
+ATOM HD1 HA2 0.09
+ATOM HD2 HA2 0.09
+ATOM NE NC2 -0.70
+ATOM HE HC 0.44
+ATOM CZ C 0.64
+ATOM NH1 NC2 -0.80
+ATOM HH11 HC 0.46
+ATOM HH12 HC 0.46
+ATOM NH2 NC2 -0.80
+ATOM HH21 HC 0.46
+ATOM HH22 HC 0.46
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD CG NE CD CZ NE
+BOND NH2 CZ N HN N CA
+BOND C CA C +N CA HA CB HB1
+BOND CB HB2 CG HG1 CG HG2 CD HD1 CD HD2
+BOND NE HE NH1 HH11 NH1 HH12 NH2 HH21 NH2 HH22
+DOUBLE O C CZ NH1
+IMPR N -C CA HN C CA +N O
+IMPR CZ NH1 NH2 NE
+IMPR NH1 HH11 HH12 CZ
+IMPR NH2 HH21 HH22 CZ
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HE NE
+DONOR HH11 NH1
+DONOR HH12 NH1
+DONOR HH21 NH2
+DONOR HH22 NH2
+ACCEPTOR O C
+IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973
+IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227
+IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511
+IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271
+IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565
+IC N C *CA CB 1.4544 109.8600 123.6400 112.2600 1.5552
+IC N C *CA HA 1.4544 109.8600 -117.9300 106.6100 1.0836
+IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475
+IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163
+IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124
+IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384
+IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121
+IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143
+IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034
+IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143
+IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150
+IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401
+IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065
+IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311
+IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903
+IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023
+IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292
+IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899
+IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914
+
+RESI ASN 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 OD1 HD21 (cis to OD1)
+ATOM HA HB1 0.09 ! | | || /
+GROUP ! HA-CA--CB--CG--ND2
+ATOM CB CT2 -0.18 ! | | \
+ATOM HB1 HA2 0.09 ! | HB2 HD22 (trans to OD1)
+ATOM HB2 HA2 0.09 ! O=C
+GROUP ! |
+ATOM CG CC 0.55
+ATOM OD1 O -0.55
+GROUP
+ATOM ND2 NH2 -0.62
+ATOM HD21 H 0.32
+ATOM HD22 H 0.30
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB ND2 CG
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB1 CB HB2 ND2 HD21 ND2 HD22
+DOUBLE C O CG OD1
+IMPR N -C CA HN C CA +N O
+IMPR CG ND2 CB OD1 CG CB ND2 OD1
+IMPR ND2 CG HD21 HD22 ND2 CG HD22 HD21
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HD21 ND2
+DONOR HD22 ND2
+ACCEPTOR OD1 CG
+ACCEPTOR O C
+IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992
+IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245
+IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467
+IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282
+IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528
+IC N C *CA CB 1.4510 105.2300 121.1800 113.0400 1.5627
+IC N C *CA HA 1.4510 105.2300 -115.5200 107.6300 1.0848
+IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319
+IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120
+IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091
+IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323
+IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521
+IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963
+IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951
+
+RESI ASP -1.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 OD1
+ATOM HA HB1 0.09 ! | | //
+GROUP ! HA-CA--CB--CG
+ATOM CB CT2A -0.28 ! | | \
+ATOM HB1 HA2 0.09 ! | HB2 OD2(-)
+ATOM HB2 HA2 0.09 ! O=C
+ATOM CG CC 0.62 ! |
+ATOM OD1 OC -0.76
+ATOM OD2 OC -0.76
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB OD2 CG
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB1 CB HB2
+DOUBLE O C CG OD1
+IMPR N -C CA HN C CA +N O
+IMPR CG CB OD2 OD1
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR OD1 CG
+ACCEPTOR OD2 CG
+ACCEPTOR O C
+IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966
+IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315
+IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478
+IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330
+IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484
+IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619
+IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841
+IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218
+IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086
+IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080
+IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565
+IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541
+
+RESI CYS 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1
+ATOM HA HB1 0.09 ! | |
+GROUP ! HA-CA--CB--SG
+ATOM CB CT2 -0.11 ! | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG1
+ATOM HB2 HA2 0.09 ! O=C
+ATOM SG S -0.23 ! |
+ATOM HG1 HS 0.16
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA SG CB N HN N CA
+BOND C CA C +N CA HA CB HB1
+BOND CB HB2 SG HG1
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HG1 SG
+ACCEPTOR O C
+IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982
+IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202
+IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498
+IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306
+IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548
+IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584
+IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837
+IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359
+IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134
+IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124
+IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341
+
+RESI GLN 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 HG1 OE1 HE21 (cis to OE1)
+ATOM HA HB1 0.09 ! | | | || /
+GROUP ! HA-CA--CB--CG--CD--NE2
+ATOM CB CT2 -0.18 ! | | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG2 HE22 (trans to OE1)
+ATOM HB2 HA2 0.09 ! O=C
+GROUP ! |
+ATOM CG CT2 -0.18
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+GROUP
+ATOM CD CC 0.55
+ATOM OE1 O -0.55
+GROUP
+ATOM NE2 NH2 -0.62
+ATOM HE21 H 0.32
+ATOM HE22 H 0.30
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD CG NE2 CD
+BOND N HN N CA C CA
+BOND C +N CA HA CB HB1 CB HB2 CG HG1
+BOND CG HG2 NE2 HE21 NE2 HE22
+DOUBLE O C CD OE1
+IMPR N -C CA HN C CA +N O
+IMPR CD NE2 CG OE1 CD CG NE2 OE1
+IMPR NE2 CD HE21 HE22 NE2 CD HE22 HE21
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HE21 NE2
+DONOR HE22 NE2
+ACCEPTOR OE1 CD
+ACCEPTOR O C
+IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984
+IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180
+IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463
+IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291
+IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461
+IC N C *CA CB 1.4506 106.5700 121.9100 111.6800 1.5538
+IC N C *CA HA 1.4506 106.5700 -116.8200 107.5300 1.0832
+IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534
+IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147
+IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140
+IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320
+IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112
+IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094
+IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294
+IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530
+IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959
+IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943
+
+RESI GLU -1.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 HG1 OE1
+ATOM HA HB1 0.09 ! | | | //
+GROUP ! HA-CA--CB--CG--CD
+ATOM CB CT2A -0.18 ! | | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG2 OE2(-)
+ATOM HB2 HA2 0.09 ! O=C
+GROUP ! |
+ATOM CG CT2 -0.28
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+ATOM CD CC 0.62
+ATOM OE1 OC -0.76
+ATOM OE2 OC -0.76
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD CG OE2 CD
+BOND N HN N CA C CA
+BOND C +N CA HA CB HB1 CB HB2 CG HG1
+BOND CG HG2
+DOUBLE O C CD OE1
+IMPR N -C CA HN C CA +N O
+IMPR CD CG OE2 OE1
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR OE1 CD
+ACCEPTOR OE2 CD
+ACCEPTOR O C
+IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961
+IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216
+IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501
+IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306
+IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530
+IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516
+IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828
+IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557
+IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145
+IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131
+IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307
+IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053
+IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081
+IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590
+IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532
+
+RESI GLY 0.00
+!GROUP
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! N-H
+ATOM CA CT2 -0.02 ! |
+ATOM HA1 HB2 0.09 ! |
+ATOM HA2 HB2 0.09 ! HA1-CA-HA2
+GROUP ! |
+ATOM C C 0.51 ! |
+ATOM O O -0.51 ! C=O
+ ! |
+BOND N HN N CA C CA
+BOND C +N CA HA1 CA HA2
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3475 122.8200 180.0000 115.6200 0.9992
+IC -C N CA C 1.3475 122.8200 180.0000 108.9400 1.4971
+IC N CA C +N 1.4553 108.9400 180.0000 117.6000 1.3479
+IC +N CA *C O 1.3479 117.6000 180.0000 120.8500 1.2289
+IC CA C +N +CA 1.4971 117.6000 180.0000 124.0800 1.4560
+IC N C *CA HA1 1.4553 108.9400 117.8600 108.0300 1.0814
+IC N C *CA HA2 1.4553 108.9400 -118.1200 107.9500 1.0817
+PATCHING FIRS GLYP
+
+RESI HSD 0.00 ! neutral HIS, proton on ND1
+GROUP
+ATOM N NH1 -0.47 ! | HD1 HE1
+ATOM HN H 0.31 ! HN-N | /
+ATOM CA CT1 0.07 ! | HB1 ND1--CE1
+ATOM HA HB1 0.09 ! | | / ||
+GROUP ! HA-CA--CB--CG ||
+ATOM CB CT2 -0.09 ! | | \\ ||
+ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2
+ATOM HB2 HA2 0.09 ! O=C |
+ATOM ND1 NR1 -0.36 ! | HD2
+ATOM HD1 H 0.32
+ATOM CG CPH1 -0.05
+GROUP
+ATOM CE1 CPH2 0.25
+ATOM HE1 HR1 0.13
+ATOM NE2 NR2 -0.70
+ATOM CD2 CPH1 0.22
+ATOM HD2 HR3 0.10
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB ND1 CG CE1 ND1
+BOND NE2 CD2 N HN N CA
+BOND C CA C +N CA HA CB HB1
+BOND CB HB2 ND1 HD1 CD2 HD2 CE1 HE1
+DOUBLE O C CG CD2 CE1 NE2
+IMPR ND1 CG CE1 HD1 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
+IMPR ND1 CE1 CG HD1 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HD1 ND1
+ACCEPTOR NE2
+ACCEPTOR O C
+IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988
+IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166
+IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509
+IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273
+IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545
+IC N C *CA CB 1.4521 107.7000 122.4600 109.9900 1.5519
+IC N C *CA HA 1.4521 107.7000 -117.4900 107.3700 1.0830
+IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041
+IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118
+IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121
+IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783
+IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597
+IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549
+IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817
+IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932
+IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005
+IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834
+
+RESI HSE 0.00 ! neutral His, proton on NE2
+GROUP
+ATOM N NH1 -0.47 ! | HE1
+ATOM HN H 0.31 ! HN-N __ /
+ATOM CA CT1 0.07 ! | HB1 ND1--CE1
+ATOM HA HB1 0.09 ! | | / |
+GROUP ! HA-CA--CB--CG |
+ATOM CB CT2 -0.08 ! | | \\ |
+ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2
+ATOM HB2 HA2 0.09 ! O=C | \
+ATOM ND1 NR2 -0.70 ! | HD2 HE2
+ATOM CG CPH1 0.22
+ATOM CE1 CPH2 0.25
+ATOM HE1 HR1 0.13
+GROUP
+ATOM NE2 NR1 -0.36
+ATOM HE2 H 0.32
+ATOM CD2 CPH1 -0.05
+ATOM HD2 HR3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB ND1 CG
+BOND NE2 CD2 N HN N CA
+BOND C CA C +N NE2 CE1 CA HA CB HB1
+BOND CB HB2 NE2 HE2 CD2 HD2 CE1 HE1
+DOUBLE O C CD2 CG CE1 ND1
+IMPR NE2 CD2 CE1 HE2 CD2 CG NE2 HD2 CE1 ND1 NE2 HE1
+IMPR NE2 CE1 CD2 HE2 CD2 NE2 CG HD2 CE1 NE2 ND1 HE1
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HE2 NE2
+ACCEPTOR ND1
+ACCEPTOR O C
+IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991
+IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166
+IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446
+IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290
+IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505
+IC N C *CA CB 1.4532 106.4300 123.5200 111.6700 1.5578
+IC N C *CA HA 1.4532 106.4300 -116.4900 107.0800 1.0833
+IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109
+IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114
+IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101
+IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859
+IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596
+IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170
+IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782
+IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929
+IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996
+IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809
+
+RESI HSP 1.00 ! Protonated His
+GROUP
+ATOM N NH1 -0.47 ! | HD1 HE1
+ATOM HN H 0.31 ! HN-N | /
+ATOM CA CT1 0.07 ! | HB1 ND1--CE1
+ATOM HA HB1 0.09 ! | | / ||
+GROUP ! HA-CA--CB--CG ||
+ATOM CB CT2A -0.05 ! | | \\ ||
+ATOM HB1 HA2 0.09 ! | HB2 CD2--NE2(+)
+ATOM HB2 HA2 0.09 ! O=C | \
+ATOM CD2 CPH1 0.19 ! | HD2 HE2
+ATOM HD2 HR1 0.13
+ATOM CG CPH1 0.19
+GROUP
+ATOM NE2 NR3 -0.51
+ATOM HE2 H 0.44
+ATOM ND1 NR3 -0.51
+ATOM HD1 H 0.44
+ATOM CE1 CPH2 0.32
+ATOM HE1 HR2 0.18
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB ND1 CG CE1 ND1
+BOND NE2 CD2 N HN N CA
+BOND C CA C +N CA HA CB HB1
+BOND CB HB2 ND1 HD1 NE2 HE2 CD2 HD2 CE1 HE1
+DOUBLE O C CD2 CG NE2 CE1
+IMPR ND1 CG CE1 HD1 ND1 CE1 CG HD1
+IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HD1 ND1
+DONOR HE2 NE2
+ACCEPTOR O C
+IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041
+IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225
+IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464
+IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284
+IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521
+IC N C *CA CB 1.4548 112.0300 125.1300 109.3800 1.5533
+IC N C *CA HA 1.4548 112.0300 -119.2000 106.7200 1.0832
+IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168
+IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116
+IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132
+IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718
+IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549
+IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262
+IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727
+IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799
+IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020
+IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018
+IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867
+
+RESI ILE 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HG21 HG22
+ATOM HN H 0.31 ! HN-N | /
+ATOM CA CT1 0.07 ! | CG2--HG23
+ATOM HA HB1 0.09 ! | /
+GROUP ! HA-CA--CB-HB HD1
+ATOM CB CT1 -0.09 ! | \ /
+ATOM HB HA1 0.09 ! | CG1--CD--HD2
+GROUP ! O=C / \ \
+ATOM CG2 CT3 -0.27 ! | HG11 HG12 HD3
+ATOM HG21 HA3 0.09
+ATOM HG22 HA3 0.09
+ATOM HG23 HA3 0.09
+GROUP
+ATOM CG1 CT2 -0.18
+ATOM HG11 HA2 0.09
+ATOM HG12 HA2 0.09
+GROUP
+ATOM CD CT3 -0.27
+ATOM HD1 HA3 0.09
+ATOM HD2 HA3 0.09
+ATOM HD3 HA3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG1 CB CG2 CB CD CG1
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB CG1 HG11 CG1 HG12 CG2 HG21
+BOND CG2 HG22 CG2 HG23 CD HD1 CD HD2 CD HD3
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978
+IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190
+IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465
+IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300
+IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467
+IC N C *CA CB 1.4542 106.3500 124.2200 112.9300 1.5681
+IC N C *CA HA 1.4542 106.3500 -115.6300 106.8100 1.0826
+IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498
+IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195
+IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452
+IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100
+IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102
+IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105
+IC CA CB CG1 CD 1.5681 113.6300 180.0000 114.0900 1.5381
+IC CD CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130
+IC CD CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141
+IC CB CG1 CD HD1 1.5498 114.0900 -176.7800 110.3100 1.1115
+IC HD1 CG1 *CD HD2 1.1115 110.3100 119.7500 110.6500 1.1113
+IC HD1 CG1 *CD HD3 1.1115 110.3100 -119.7000 111.0200 1.1103
+
+RESI LEU 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HD11 HD12
+ATOM HN H 0.31 ! HN-N | /
+ATOM CA CT1 0.07 ! | HB1 CD1--HD13
+ATOM HA HB1 0.09 ! | | /
+GROUP ! HA-CA--CB--CG-HG
+ATOM CB CT2 -0.18 ! | | \
+ATOM HB1 HA2 0.09 ! | HB2 CD2--HD23
+ATOM HB2 HA2 0.09 ! O=C | \
+GROUP ! | HD21 HD22
+ATOM CG CT1 -0.09
+ATOM HG HA1 0.09
+GROUP
+ATOM CD1 CT3 -0.27
+ATOM HD11 HA3 0.09
+ATOM HD12 HA3 0.09
+ATOM HD13 HA3 0.09
+GROUP
+ATOM CD2 CT3 -0.27
+ATOM HD21 HA3 0.09
+ATOM HD22 HA3 0.09
+ATOM HD23 HA3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD1 CG CD2 CG
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB1 CB HB2 CG HG CD1 HD11
+BOND CD1 HD12 CD1 HD13 CD2 HD21 CD2 HD22 CD2 HD23
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3474 124.3100 180.0000 114.2600 0.9979
+IC -C N CA C 1.3474 124.3100 180.0000 106.0500 1.5184
+IC N CA C +N 1.4508 106.0500 180.0000 117.9300 1.3463
+IC +N CA *C O 1.3463 117.9300 180.0000 120.5600 1.2299
+IC CA C +N +CA 1.5184 117.9300 180.0000 124.2600 1.4467
+IC N C *CA CB 1.4508 106.0500 121.5200 112.1200 1.5543
+IC N C *CA HA 1.4508 106.0500 -116.5000 107.5700 1.0824
+IC N CA CB CG 1.4508 111.1900 180.0000 117.4600 1.5472
+IC CG CA *CB HB1 1.5472 117.4600 120.9800 107.1700 1.1145
+IC CG CA *CB HB2 1.5472 117.4600 -124.6700 108.9800 1.1126
+IC CA CB CG CD1 1.5543 117.4600 180.0000 110.4800 1.5361
+IC CD1 CB *CG CD2 1.5361 110.4800 120.0000 112.5700 1.5360
+IC CD1 CD2 *CG HG 1.5361 110.2600 120.0000 108.0200 1.1168
+IC CB CG CD1 HD11 1.5472 110.4800 177.3300 110.5400 1.1111
+IC HD11 CG *CD1 HD12 1.1111 110.5400 119.9600 110.6200 1.1112
+IC HD11 CG *CD1 HD13 1.1111 110.5400 -119.8500 110.6900 1.1108
+IC CB CG CD2 HD21 1.5472 112.5700 178.9600 110.3200 1.1116
+IC HD21 CG *CD2 HD22 1.1116 110.3200 119.7100 111.6900 1.1086
+IC HD21 CG *CD2 HD23 1.1116 110.3200 -119.6100 110.4900 1.1115
+
+RESI LYS 1.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 HG1 HD1 HE1 HZ1
+ATOM HA HB1 0.09 ! | | | | | /
+GROUP ! HA-CA--CB--CG--CD--CE--NZ--HZ2
+ATOM CB CT2 -0.18 ! | | | | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG2 HD2 HE2 HZ3
+ATOM HB2 HA2 0.09 ! O=C
+GROUP ! |
+ATOM CG CT2 -0.18
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+GROUP
+ATOM CD CT2 -0.18
+ATOM HD1 HA2 0.09
+ATOM HD2 HA2 0.09
+GROUP
+ATOM CE CT2 0.21
+ATOM HE1 HA2 0.05
+ATOM HE2 HA2 0.05
+ATOM NZ NH3 -0.30
+ATOM HZ1 HC 0.33
+ATOM HZ2 HC 0.33
+ATOM HZ3 HC 0.33
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD CG CE CD NZ CE
+BOND N HN N CA C CA
+BOND C +N CA HA CB HB1 CB HB2 CG HG1
+BOND CG HG2 CD HD1 CD HD2 CE HE1 CE HE2
+DOUBLE O C
+BOND NZ HZ1 NZ HZ2 NZ HZ3
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HZ1 NZ
+DONOR HZ2 NZ
+DONOR HZ3 NZ
+ACCEPTOR O C
+IC -C CA *N HN 1.3482 123.5700 180.0000 115.1100 0.9988
+IC -C N CA C 1.3482 123.5700 180.0000 107.2900 1.5187
+IC N CA C +N 1.4504 107.2900 180.0000 117.2700 1.3478
+IC +N CA *C O 1.3478 117.2700 180.0000 120.7900 1.2277
+IC CA C +N +CA 1.5187 117.2700 180.0000 124.9100 1.4487
+IC N C *CA CB 1.4504 107.2900 122.2300 111.3600 1.5568
+IC N C *CA HA 1.4504 107.2900 -116.8800 107.3600 1.0833
+IC N CA CB CG 1.4504 111.4700 180.0000 115.7600 1.5435
+IC CG CA *CB HB1 1.5435 115.7600 120.9000 107.1100 1.1146
+IC CG CA *CB HB2 1.5435 115.7600 -124.4800 108.9900 1.1131
+IC CA CB CG CD 1.5568 115.7600 180.0000 113.2800 1.5397
+IC CD CB *CG HG1 1.5397 113.2800 120.7400 109.1000 1.1138
+IC CD CB *CG HG2 1.5397 113.2800 -122.3400 108.9900 1.1143
+IC CB CG CD CE 1.5435 113.2800 180.0000 112.3300 1.5350
+IC CE CG *CD HD1 1.5350 112.3300 122.2500 108.4100 1.1141
+IC CE CG *CD HD2 1.5350 112.3300 -121.5900 108.1300 1.1146
+IC CG CD CE NZ 1.5397 112.3300 180.0000 110.4600 1.4604
+IC NZ CD *CE HE1 1.4604 110.4600 119.9100 110.5100 1.1128
+IC NZ CD *CE HE2 1.4604 110.4600 -120.0200 110.5700 1.1123
+IC CD CE NZ HZ1 1.5350 110.4600 179.9200 110.0200 1.0404
+IC HZ1 CE *NZ HZ2 1.0404 110.0200 120.2700 109.5000 1.0402
+IC HZ1 CE *NZ HZ3 1.0404 110.0200 -120.1300 109.4000 1.0401
+
+RESI MET 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1 HG1 HE1
+ATOM HA HB1 0.09 ! | | | |
+GROUP ! HA-CA--CB--CG--SD--CE--HE3
+ATOM CB CT2 -0.18 ! | | | |
+ATOM HB1 HA2 0.09 ! | HB2 HG2 HE2
+ATOM HB2 HA2 0.09 ! O=C
+GROUP ! |
+ATOM CG CT2 -0.14
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+ATOM SD S -0.09
+ATOM CE CT3 -0.22
+ATOM HE1 HA3 0.09
+ATOM HE2 HA3 0.09
+ATOM HE3 HA3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB SD CG CE SD
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB1 CB HB2 CG HG1 CG HG2
+BOND CE HE1 CE HE2 CE HE3
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3478 124.2100 180.0000 114.3900 0.9978
+IC -C N CA C 1.3478 124.2100 180.0000 106.3100 1.5195
+IC N CA C +N 1.4510 106.3100 180.0000 117.7400 1.3471
+IC +N CA *C O 1.3471 117.7400 180.0000 120.6400 1.2288
+IC CA C +N +CA 1.5195 117.7400 180.0000 124.5200 1.4471
+IC N C *CA CB 1.4510 106.3100 121.6200 111.8800 1.5546
+IC N C *CA HA 1.4510 106.3100 -116.9800 107.5700 1.0832
+IC N CA CB CG 1.4510 111.2500 180.0000 115.9200 1.5460
+IC CG CA *CB HB1 1.5460 115.9200 120.5600 106.9000 1.1153
+IC CG CA *CB HB2 1.5460 115.9200 -124.8000 109.3800 1.1129
+IC CA CB CG SD 1.5546 115.9200 180.0000 110.2800 1.8219
+IC SD CB *CG HG1 1.8219 110.2800 120.5000 110.3400 1.1106
+IC SD CB *CG HG2 1.8219 110.2800 -121.1600 109.6400 1.1119
+IC CB CG SD CE 1.5460 110.2800 180.0000 98.9400 1.8206
+IC CG SD CE HE1 1.8219 98.9400 -179.4200 110.9100 1.1111
+IC HE1 SD *CE HE2 1.1111 110.9100 119.9500 111.0300 1.1115
+IC HE1 SD *CE HE3 1.1111 110.9100 -119.9500 111.0900 1.1112
+
+RESI PHE 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HD1 HE1
+ATOM HN H 0.31 ! HN-N | |
+ATOM CA CT1 0.07 ! | HB1 CD1--CE1
+ATOM HA HB1 0.09 ! | | // \\
+GROUP ! HA-CA--CB--CG CZ--HZ
+ATOM CB CT2 -0.18 ! | | \ __ /
+ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2
+ATOM HB2 HA2 0.09 ! O=C | |
+GROUP ! | HD2 HE2
+ATOM CG CA 0.00
+GROUP
+ATOM CD1 CA -0.115
+ATOM HD1 HP 0.115
+GROUP
+ATOM CE1 CA -0.115
+ATOM HE1 HP 0.115
+GROUP
+ATOM CZ CA -0.115
+ATOM HZ HP 0.115
+GROUP
+ATOM CD2 CA -0.115
+ATOM HD2 HP 0.115
+GROUP
+ATOM CE2 CA -0.115
+ATOM HE2 HP 0.115
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD2 CG CE1 CD1
+BOND CZ CE2 N HN
+BOND N CA C CA C +N CA HA
+BOND CB HB1 CB HB2 CD1 HD1 CD2 HD2 CE1 HE1
+DOUBLE O C CD1 CG CZ CE1 CE2 CD2
+BOND CE2 HE2 CZ HZ
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3476 123.8900 180.0000 114.4700 0.9987
+IC -C N CA C 1.3476 123.8900 180.0000 106.3800 1.5229
+IC N CA C +N 1.4504 106.3800 180.0000 117.6500 1.3483
+IC +N CA *C O 1.3483 117.6500 180.0000 120.4900 1.2287
+IC CA C +N +CA 1.5229 117.6500 180.0000 124.1000 1.4523
+IC N C *CA CB 1.4504 106.3800 122.4900 112.4500 1.5594
+IC N C *CA HA 1.4504 106.3800 -115.6300 107.0500 1.0832
+IC N CA CB CG 1.4504 111.6300 180.0000 112.7600 1.5109
+IC CG CA *CB HB1 1.5109 112.7600 118.2700 109.1000 1.1119
+IC CG CA *CB HB2 1.5109 112.7600 -123.8300 111.1100 1.1113
+IC CA CB CG CD1 1.5594 112.7600 90.0000 120.3200 1.4059
+IC CD1 CB *CG CD2 1.4059 120.3200 -177.9600 120.7600 1.4062
+IC CB CG CD1 CE1 1.5109 120.3200 -177.3700 120.6300 1.4006
+IC CE1 CG *CD1 HD1 1.4006 120.6300 179.7000 119.6500 1.0814
+IC CB CG CD2 CE2 1.5109 120.7600 177.2000 120.6200 1.4002
+IC CE2 CG *CD2 HD2 1.4002 120.6200 -178.6900 119.9900 1.0811
+IC CG CD1 CE1 CZ 1.4059 120.6300 -0.1200 119.9300 1.4004
+IC CZ CD1 *CE1 HE1 1.4004 119.9300 -179.6900 120.0100 1.0808
+IC CZ CD2 *CE2 HE2 1.4000 119.9600 -179.9300 119.8700 1.0811
+IC CE1 CE2 *CZ HZ 1.4004 119.9800 179.5100 119.9700 1.0807
+
+RESI PRO 0.00
+GROUP ! HD1 HD2
+ATOM N N -0.29 ! | \ /
+ATOM CD CP3 0.00 ! N---CD HG1 ATOM CA CP1 0.02
+ATOM HD1 HA2 0.09 ! | \ /
+ATOM HD2 HA2 0.09 ! | CG
+ATOM CA CP1 0.02 ! | / \
+ATOM HA HB1 0.09 ! HA-CA--CB HG2
+GROUP ! | / \
+ATOM CB CP2 -0.18 ! | HB1 HB2
+ATOM HB1 HA2 0.09 ! O=C
+ATOM HB2 HA2 0.09 ! |
+GROUP
+ATOM CG CP2 -0.18
+ATOM HG1 HA2 0.09
+ATOM HG2 HA2 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND C CA C +N
+BOND N CA CA CB CB CG CG CD N CD
+BOND HA CA HG1 CG HG2 CG HD1 CD HD2 CD HB1 CB HB2 CB
+DOUBLE O C
+IMPR N -C CA CD
+IMPR C CA +N O
+CMAP -C N CA C N CA C +N
+ACCEPTOR O C
+IC -C CA *N CD 1.3366 122.9400 178.5100 112.7500 1.4624
+IC -C N CA C 1.3366 122.9400 -76.1200 110.8600 1.5399
+IC N CA C +N 1.4585 110.8600 180.0000 114.7500 1.3569
+IC +N CA *C O 1.3569 114.7500 177.1500 120.4600 1.2316
+IC CA C +N +CA 1.5399 116.1200 180.0000 124.8900 1.4517
+IC N C *CA CB 1.4585 110.8600 113.7400 111.7400 1.5399
+IC N C *CA HA 1.4585 110.8600 -122.4000 109.0900 1.0837
+IC N CA CB CG 1.4585 102.5600 31.6100 104.3900 1.5322
+IC CA CB CG CD 1.5399 104.3900 -34.5900 103.2100 1.5317
+IC CA CG *CB HB1 1.4585 102.5600 120.0000 109.0200 1.1131
+IC CA CG *CB HB2 1.4585 102.5600 -120.0000 109.0200 1.1131
+IC CB CD *CG HG1 1.5399 104.3900 120.0000 112.9500 1.1077
+IC CB CD *CG HG2 1.5399 104.3900 -120.0000 109.2200 1.1143
+IC N CG *CD HD1 1.5322 103.2100 120.0000 110.0300 1.1137
+IC N CG *CD HD2 1.5322 103.2100 -120.0000 110.0000 1.1144
+PATCHING FIRS PROP
+
+RESI SER 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1
+ATOM HA HB1 0.09 ! | |
+GROUP ! HA-CA--CB--OG
+ATOM CB CT2 0.05 ! | | \
+ATOM HB1 HA2 0.09 ! | HB2 HG1
+ATOM HB2 HA2 0.09 ! O=C
+ATOM OG OH1 -0.66 ! |
+ATOM HG1 H 0.43
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA OG CB N HN N CA
+BOND C CA C +N CA HA CB HB1
+BOND CB HB2 OG HG1
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HG1 OG
+ACCEPTOR OG
+ACCEPTOR O C
+IC -C CA *N HN 1.3474 124.3700 180.0000 114.1800 0.9999
+IC -C N CA C 1.3474 124.3700 180.0000 105.8100 1.5166
+IC N CA C +N 1.4579 105.8100 180.0000 117.7200 1.3448
+IC +N CA *C O 1.3448 117.7200 180.0000 120.2500 1.2290
+IC CA C +N +CA 1.5166 117.7200 180.0000 124.6300 1.4529
+IC N C *CA CB 1.4579 105.8100 124.7500 111.4000 1.5585
+IC N C *CA HA 1.4579 105.8100 -115.5600 107.3000 1.0821
+IC N CA CB OG 1.4579 114.2800 180.0000 112.4500 1.4341
+IC OG CA *CB HB1 1.4341 112.4500 119.3200 108.1000 1.1140
+IC OG CA *CB HB2 1.4341 112.4500 -123.8600 110.3800 1.1136
+IC CA CB OG HG1 1.5585 112.4500 165.9600 107.0800 0.9655
+
+RESI THR 0.00
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | OG1--HG1
+ATOM HA HB1 0.09 ! | /
+GROUP ! HA-CA--CB-HB
+ATOM CB CT1 0.14 ! | \
+ATOM HB HA1 0.09 ! | CG2--HG21
+ATOM OG1 OH1 -0.66 ! O=C / \
+ATOM HG1 H 0.43 ! | HG21 HG22
+GROUP
+ATOM CG2 CT3 -0.27
+ATOM HG21 HA3 0.09
+ATOM HG22 HA3 0.09
+ATOM HG23 HA3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA OG1 CB CG2 CB N HN
+BOND N CA C CA C +N CA HA
+BOND CB HB OG1 HG1 CG2 HG21 CG2 HG22 CG2 HG23
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HG1 OG1
+ACCEPTOR OG1
+ACCEPTOR O C
+IC -C CA *N HN 1.3471 124.1200 180.0000 114.2600 0.9995
+IC -C N CA C 1.3471 124.1200 180.0000 106.0900 1.5162
+IC N CA C +N 1.4607 106.0900 180.0000 117.6900 1.3449
+IC +N CA *C O 1.3449 117.6900 180.0000 120.3000 1.2294
+IC CA C +N +CA 1.5162 117.6900 180.0000 124.6600 1.4525
+IC N C *CA CB 1.4607 106.0900 126.4600 112.7400 1.5693
+IC N C *CA HA 1.4607 106.0900 -114.9200 106.5300 1.0817
+IC N CA CB OG1 1.4607 114.8100 180.0000 112.1600 1.4252
+IC OG1 CA *CB HB 1.4252 112.1600 116.3900 106.1100 1.1174
+IC OG1 CA *CB CG2 1.4252 112.1600 -124.1300 115.9100 1.5324
+IC CA CB OG1 HG1 1.5693 112.1600 -179.2800 105.4500 0.9633
+IC CA CB CG2 HG21 1.5693 115.9100 -173.6500 110.8500 1.1104
+IC HG21 CB *CG2 HG22 1.1104 110.8500 119.5100 110.4100 1.1109
+IC HG21 CB *CG2 HG23 1.1104 110.8500 -120.3900 111.1100 1.1113
+
+RESI TRP 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HE3
+ATOM HN H 0.31 ! HN-N |
+ATOM CA CT1 0.07 ! | HB1 CE3
+ATOM HA HB1 0.09 ! | | / \\
+GROUP ! HA-CA--CB---CG-----CD2 CZ3-HZ3
+ATOM CB CT2 -0.18 ! | | || || |
+ATOM HB1 HA2 0.09 ! | HB2 CD1 CE2 CH2-HH2
+ATOM HB2 HA2 0.09 ! O=C / \ / \ //
+GROUP ! | HD1 NE1 CZ2
+ATOM CG CY -0.03 ! | |
+ATOM CD1 CA -0.15 ! HE1 HZ2
+ATOM HD1 HP 0.22
+ATOM NE1 NY -0.51
+ATOM HE1 H 0.37
+ATOM CE2 CPT 0.24
+ATOM CD2 CPT 0.11
+ATOM CE3 CAI -0.25
+ATOM HE3 HP 0.17
+ATOM CZ3 CA -0.20
+ATOM HZ3 HP 0.14
+ATOM CZ2 CAI -0.27
+ATOM HZ2 HP 0.16
+ATOM CH2 CA -0.14
+ATOM HH2 HP 0.14
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD2 CG NE1 CD1
+BOND CZ2 CE2
+BOND N HN N CA C CA C +N
+BOND CZ3 CH2 CD2 CE3 NE1 CE2 CA HA CB HB1
+BOND CB HB2 CD1 HD1 NE1 HE1 CE3 HE3 CZ2 HZ2
+BOND CZ3 HZ3 CH2 HH2
+DOUBLE O C CD1 CG CE2 CD2 CZ3 CE3 CH2 CZ2
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HE1 NE1
+ACCEPTOR O C
+IC -C CA *N HN 1.3482 123.5100 180.0000 115.0200 0.9972
+IC -C N CA C 1.3482 123.5100 180.0000 107.6900 1.5202
+IC N CA C +N 1.4507 107.6900 180.0000 117.5700 1.3505
+IC +N CA *C O 1.3505 117.5700 180.0000 121.0800 1.2304
+IC CA C +N +CA 1.5202 117.5700 180.0000 124.8800 1.4526
+IC N C *CA CB 1.4507 107.6900 122.6800 111.2300 1.5560
+IC N C *CA HA 1.4507 107.6900 -117.0200 106.9200 1.0835
+IC N CA CB CG 1.4507 111.6800 180.0000 115.1400 1.5233
+IC CG CA *CB HB1 1.5233 115.1400 119.1700 107.8400 1.1127
+IC CG CA *CB HB2 1.5233 115.1400 -124.7300 109.8700 1.1118
+IC CA CB CG CD2 1.5560 115.1400 90.0000 123.9500 1.4407
+IC CD2 CB *CG CD1 1.4407 123.9500 -172.8100 129.1800 1.3679
+IC CD1 CG CD2 CE2 1.3679 106.5700 -0.0800 106.6500 1.4126
+IC CG CD2 CE2 NE1 1.4407 106.6500 0.1400 107.8700 1.3746
+IC CE2 CG *CD2 CE3 1.4126 106.6500 179.2100 132.5400 1.4011
+IC CE2 CD2 CE3 CZ3 1.4126 120.8000 -0.2000 118.1600 1.4017
+IC CD2 CE3 CZ3 CH2 1.4011 118.1600 0.1000 120.9700 1.4019
+IC CE3 CZ3 CH2 CZ2 1.4017 120.9700 0.0100 120.8700 1.4030
+IC CZ3 CD2 *CE3 HE3 1.4017 118.1600 -179.6200 121.8400 1.0815
+IC CH2 CE3 *CZ3 HZ3 1.4019 120.9700 -179.8200 119.4500 1.0811
+IC CZ2 CZ3 *CH2 HH2 1.4030 120.8700 -179.9200 119.5700 1.0811
+IC CE2 CH2 *CZ2 HZ2 1.3939 118.4200 179.8700 120.0800 1.0790
+IC CD1 CE2 *NE1 HE1 1.3752 108.8100 177.7800 124.6800 0.9767
+IC CG NE1 *CD1 HD1 1.3679 110.1000 178.1000 125.4300 1.0820
+
+RESI TYR 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HD1 HE1
+ATOM HN H 0.31 ! HN-N | |
+ATOM CA CT1 0.07 ! | HB1 CD1--CE1
+ATOM HA HB1 0.09 ! | | // \\
+GROUP ! HA-CA--CB--CG CZ--OH
+ATOM CB CT2 -0.18 ! | | \ __ / \
+ATOM HB1 HA2 0.09 ! | HB2 CD2--CE2 HH
+ATOM HB2 HA2 0.09 ! O=C | |
+GROUP ! | HD2 HE2
+ATOM CG CA 0.00
+GROUP
+ATOM CD1 CA -0.115
+ATOM HD1 HP 0.115
+GROUP
+ATOM CE1 CA -0.115
+ATOM HE1 HP 0.115
+GROUP
+ATOM CZ CA 0.11
+ATOM OH OH1 -0.54
+ATOM HH H 0.43
+GROUP
+ATOM CD2 CA -0.115
+ATOM HD2 HP 0.115
+GROUP
+ATOM CE2 CA -0.115
+ATOM HE2 HP 0.115
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG CB CD2 CG CE1 CD1
+BOND CZ CE2 OH CZ
+BOND N HN N CA C CA C +N
+BOND CA HA CB HB1 CB HB2 CD1 HD1 CD2 HD2
+BOND CE1 HE1 CE2 HE2 OH HH
+DOUBLE O C CD1 CG CE1 CZ CE2 CD2
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+DONOR HH OH
+ACCEPTOR OH
+ACCEPTOR O C
+IC -C CA *N HN 1.3476 123.8100 180.0000 114.5400 0.9986
+IC -C N CA C 1.3476 123.8100 180.0000 106.5200 1.5232
+IC N CA C +N 1.4501 106.5200 180.0000 117.3300 1.3484
+IC +N CA *C O 1.3484 117.3300 180.0000 120.6700 1.2287
+IC CA C +N +CA 1.5232 117.3300 180.0000 124.3100 1.4513
+IC N C *CA CB 1.4501 106.5200 122.2700 112.3400 1.5606
+IC N C *CA HA 1.4501 106.5200 -116.0400 107.1500 1.0833
+IC N CA CB CG 1.4501 111.4300 180.0000 112.9400 1.5113
+IC CG CA *CB HB1 1.5113 112.9400 118.8900 109.1200 1.1119
+IC CG CA *CB HB2 1.5113 112.9400 -123.3600 110.7000 1.1115
+IC CA CB CG CD1 1.5606 112.9400 90.0000 120.4900 1.4064
+IC CD1 CB *CG CD2 1.4064 120.4900 -176.4600 120.4600 1.4068
+IC CB CG CD1 CE1 1.5113 120.4900 -175.4900 120.4000 1.4026
+IC CE1 CG *CD1 HD1 1.4026 120.4000 178.9400 119.8000 1.0814
+IC CB CG CD2 CE2 1.5113 120.4600 175.3200 120.5600 1.4022
+IC CE2 CG *CD2 HD2 1.4022 120.5600 -177.5700 119.9800 1.0813
+IC CG CD1 CE1 CZ 1.4064 120.4000 -0.1900 120.0900 1.3978
+IC CZ CD1 *CE1 HE1 1.3978 120.0900 179.6400 120.5800 1.0799
+IC CZ CD2 *CE2 HE2 1.3979 119.9200 -178.6900 119.7600 1.0798
+IC CE1 CE2 *CZ OH 1.3978 120.0500 -178.9800 120.2500 1.4063
+IC CE1 CZ OH HH 1.3978 119.6800 175.4500 107.4700 0.9594
+
+RESI VAL 0.00
+GROUP
+ATOM N NH1 -0.47 ! | HG11 HG12
+ATOM HN H 0.31 ! HN-N | /
+ATOM CA CT1 0.07 ! | CG1--HG13
+ATOM HA HB1 0.09 ! | /
+GROUP ! HA-CA--CB-HB
+ATOM CB CT1 -0.09 ! | \
+ATOM HB HA1 0.09 ! | CG2--HG21
+GROUP ! O=C / \
+ATOM CG1 CT3 -0.27 ! | HG21 HG22
+ATOM HG11 HA3 0.09
+ATOM HG12 HA3 0.09
+ATOM HG13 HA3 0.09
+GROUP
+ATOM CG2 CT3 -0.27
+ATOM HG21 HA3 0.09
+ATOM HG22 HA3 0.09
+ATOM HG23 HA3 0.09
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA CG1 CB CG2 CB N HN
+BOND N CA C CA C +N CA HA
+BOND CB HB CG1 HG11 CG1 HG12 CG1 HG13 CG2 HG21
+BOND CG2 HG22 CG2 HG23
+DOUBLE O C
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+IC -C CA *N HN 1.3482 124.5700 180.0000 114.4100 0.9966
+IC -C N CA C 1.3482 124.5700 180.0000 105.5400 1.5180
+IC N CA C +N 1.4570 105.5400 180.0000 117.8300 1.3471
+IC +N CA *C O 1.3471 117.8300 180.0000 120.7000 1.2297
+IC CA C +N +CA 1.5180 117.8300 180.0000 124.0800 1.4471
+IC N C *CA CB 1.4570 105.5400 122.9500 111.2300 1.5660
+IC N C *CA HA 1.4570 105.5400 -117.2400 107.4600 1.0828
+IC N CA CB CG1 1.4570 113.0500 180.0000 113.9700 1.5441
+IC CG1 CA *CB CG2 1.5441 113.9700 123.9900 112.1700 1.5414
+IC CG1 CA *CB HB 1.5441 113.9700 -119.1700 107.5700 1.1178
+IC CA CB CG1 HG11 1.5660 113.9700 177.8300 110.3000 1.1114
+IC HG11 CB *CG1 HG12 1.1114 110.3000 119.2500 111.6700 1.1097
+IC HG11 CB *CG1 HG13 1.1114 110.3000 -119.4900 110.7000 1.1110
+IC CA CB CG2 HG21 1.5660 112.1700 -177.7800 110.7100 1.1108
+IC HG21 CB *CG2 HG22 1.1108 110.7100 120.0800 110.5600 1.1115
+IC HG21 CB *CG2 HG23 1.1108 110.7100 -119.5500 111.2300 1.1098
+
+RESI ALAD 0.00 ! Alanine dipeptide
+GROUP
+ATOM CL CT3 -0.27
+ATOM HL1 HA3 0.09
+ATOM HL2 HA3 0.09
+ATOM HL3 HA3 0.09
+GROUP
+ATOM CLP C 0.51
+ATOM OL O -0.51
+GROUP
+ATOM NL NH1 -0.47
+ATOM HL H 0.31
+ATOM CA CT1 0.07
+ATOM HA HB1 0.09
+GROUP
+ATOM CB CT3 -0.27 ! HL1 OL OR HR1
+ATOM HB1 HA3 0.09 ! \ || HL HA || HR /
+ATOM HB2 HA3 0.09 ! \ || | | || | /
+ATOM HB3 HA3 0.09 ! HL2---CL--CLP--NL--CA--CRP--NR---CR---HR2
+GROUP ! / | \
+ATOM CRP C 0.51 ! / HB1--CB--HB3 \
+ATOM OR O -0.51 ! HL3 | HR3
+GROUP ! HB2
+ATOM NR NH1 -0.47
+ATOM HR H 0.31
+ATOM CR CT3 -0.11
+ATOM HR1 HA3 0.09
+ATOM HR2 HA3 0.09
+ATOM HR3 HA3 0.09
+
+BOND CL CLP CLP NL NL CA
+BOND CA CRP CRP NR NR CR
+DOUBLE CLP OL CRP OR
+BOND NL HL NR HR
+BOND CA HA CA CB
+BOND CL HL1 CL HL2 CL HL3
+BOND CB HB1 CB HB2 CB HB3
+BOND CR HR1 CR HR2 CR HR3
+IMPR CLP CL NL OL NL CLP CA HL
+IMPR CRP CA NR OR NR CRP CR HR
+
+CMAP CLP NL CA CRP NL CA CRP NR
+
+ic clp nl ca crp 0.0 0.0 180.0 0.0 0.0 ! Phi
+ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0
+ic hl nl ca crp 0.0 0.0 0.0 0.0 0.0
+ic nl ca crp nr 0.0 0.0 180.0 0.0 0.0 ! Psi
+ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0
+ic nl ca crp or 0.0 0.0 0.0 0.0 0.0
+ic cl clp nl ca 0.0 0.0 180.0 0.0 0.0 ! Omega Left
+ic nl cl *clp ol 0.0 0.0 180.0 0.0 0.0
+ic ol clp nl ca 0.0 0.0 0.0 0.0 0.0
+ic ca crp nr cr 0.0 0.0 180.0 0.0 0.0 ! Omega Right
+ic crp cr *nr hr 0.0 0.0 180.0 0.0 0.0
+ic ca crp nr hr 0.0 0.0 180.0 0.0 0.0
+ic nl crp *ca ha 0.0 0.0 240.0 0.0 0.0
+ic nl crp *ca cb 0.0 0.0 120.0 0.0 0.0
+ic hl1 cl clp nl 0.0 0.0 180.0 0.0 0.0
+ic hl2 cl clp nl 0.0 0.0 60.0 0.0 0.0
+ic hl3 cl clp ol 0.0 0.0 120.0 0.0 0.0
+ic ha ca cb hb1 0.0 0.0 180.0 0.0 0.0
+ic nl ca cb hb2 0.0 0.0 180.0 0.0 0.0
+ic crp ca cb hb3 0.0 0.0 180.0 0.0 0.0
+ic crp nr cr hr1 0.0 0.0 180.0 0.0 0.0
+ic crp nr cr hr2 0.0 0.0 60.0 0.0 0.0
+ic hr nr cr hr3 0.0 0.0 120.0 0.0 0.0
+ic ca clp *nl hl 0.0 0.0 180.0 0.0 0.0
+ic ca nr *crp or 0.0 0.0 180.0 0.0 0.0
+ic hb1 hb2 *cb hb3 0.0 0.0 120.0 0.0 0.0
+ic hl1 hl2 *cl hl3 0.0 0.0 240.0 0.0 0.0
+ic hr1 hr2 *cr hr3 0.0 0.0 240.0 0.0 0.0
+ic ha ca nl hl 0.0 0.0 240.0 0.0 0.0
+patch first none last none
+
+PRES NTER 1.00 ! standard N-terminus
+GROUP ! use in generate statement
+ATOM N NH3 -0.30 !
+ATOM HT1 HC 0.33 ! HT1
+ATOM HT2 HC 0.33 ! (+)/
+ATOM HT3 HC 0.33 ! --CA--N--HT2
+ATOM CA CT1 0.21 ! | \
+ATOM HA HB1 0.10 ! HA HT3
+DELETE ATOM HN
+BOND HT1 N HT2 N HT3 N
+DONOR HT1 N
+DONOR HT2 N
+DONOR HT3 N
+IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000
+IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000
+
+PRES GLYP 1.00 ! Glycine N-terminus
+GROUP ! use in generate statement
+ATOM N NH3 -0.30 !
+ATOM HT1 HC 0.33 ! HA1 HT1
+ATOM HT2 HC 0.33 ! | (+)/
+ATOM HT3 HC 0.33 ! --CA--N--HT2
+ATOM CA CT2 0.13 ! | \
+ATOM HA1 HB2 0.09 ! HA2 HT3
+ATOM HA2 HB2 0.09 !
+DELETE ATOM HN
+BOND HT1 N HT2 N HT3 N
+DONOR HT1 N
+DONOR HT2 N
+DONOR HT3 N
+IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000
+IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000
+
+PRES PROP 1.00 ! Proline N-Terminal
+GROUP ! use in generate statement
+ATOM N NP -0.07 ! HA
+ATOM HN1 HC 0.24 ! |
+ATOM HN2 HC 0.24 ! -CA HN1
+ATOM CD CP3 0.16 ! / \ /
+ATOM HD1 HA2 0.09 ! N(+)
+ATOM HD2 HA2 0.09 ! / \
+ATOM CA CP1 0.16 ! -CD HN2
+ATOM HA HB1 0.09 ! | \
+BOND HN1 N HN2 N ! HD1 HD2
+DONOR HN1 N
+DONOR HN2 N
+IC HN1 CA *N CD 0.0000 0.0000 120.0000 0.0000 0.0000
+IC HN2 CA *N HN1 0.0000 0.0000 120.0000 0.0000 0.0000
+
+PRES ACE 0.00 ! acetylated N-terminus
+ ! do NOT use to create dipeptides, see ACED
+GROUP ! use in generate statement
+ATOM CAY CT3 -0.27 !
+ATOM HY1 HA3 0.09 ! HY1 HY2 HY3
+ATOM HY2 HA3 0.09 ! \ | /
+ATOM HY3 HA3 0.09 ! CAY
+GROUP ! |
+ATOM CY C 0.51 ! CY=OY
+ATOM OY O -0.51 ! |
+ !
+BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
+DOUBLE OY CY
+IMPR CY CAY N OY
+IMPR N CY CA HN
+CMAP CY N CA C N CA C +N
+ACCEPTOR OY CY
+IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000
+IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000
+IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000
+
+PRES ACED 0.00 ! acetylated N-terminus (to create dipeptide)
+GROUP ! use in generate statement
+ATOM CAY CT3 -0.27 !
+ATOM HY1 HA3 0.09 ! HY1 HY2 HY3
+ATOM HY2 HA3 0.09 ! \ | /
+ATOM HY3 HA3 0.09 ! CAY
+GROUP ! |
+ATOM CY C 0.51 ! CY=OY
+ATOM OY O -0.51 ! |
+ !
+BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
+DOUBLE OY CY
+IMPR CY CAY N OY
+IMPR N CY CA HN
+CMAP CY N CA C N CA C NT
+ACCEPTOR OY CY
+IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000
+IC CY CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000
+IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000
+
+PRES ACP 0.00 ! acetylated N-terminus for proline
+ ! do NOT use to create dipeptide, see ACPD
+GROUP ! use in generate statement
+ATOM CAY CT3 -0.27 !
+ATOM HY1 HA3 0.09 ! HY1 HY2 HY3
+ATOM HY2 HA3 0.09 ! \ | /
+ATOM HY3 HA3 0.09 ! CAY
+GROUP ! |
+ATOM CY C 0.51 ! CY=OY
+ATOM OY O -0.51 ! |
+ !
+BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
+DOUBLE OY CY
+IMPR CY CAY N OY
+IMPR N CY CA CD
+CMAP CY N CA C N CA C +N
+ACCEPTOR OY CY
+IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000
+IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000
+IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000
+
+PRES ACPD 0.00 ! acetylated N-terminus for proline (to create dipeptide)
+GROUP ! use in generate statement
+ATOM CAY CT3 -0.27 !
+ATOM HY1 HA3 0.09 ! HY1 HY2 HY3
+ATOM HY2 HA3 0.09 ! \ | /
+ATOM HY3 HA3 0.09 ! CAY
+GROUP ! |
+ATOM CY C 0.51 ! CY=OY
+ATOM OY O -0.51 ! |
+ !
+BOND CY CAY CY N CAY HY1 CAY HY2 CAY HY3
+DOUBLE OY CY
+IMPR CY CAY N OY
+IMPR N CY CA CD
+CMAP CY N CA C N CA C NT
+ACCEPTOR OY CY
+IC CY N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000
+IC CY CA *N CD 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CAY CY N CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC N CAY *CY OY 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OY CY CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000
+IC OY CY CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000
+
+PRES NNEU 0.00 ! neutral N-terminus; charges from LSN
+GROUP ! use in generate statement
+ATOM N NH2 -0.96 !
+ATOM HT1 H 0.34 ! HT1
+ATOM HT2 H 0.34 ! /
+ ! --CA--N--HT2
+ATOM CA CT1 0.19 ! | ! change to CT2 for neutral N terminal glycine
+ATOM HA HB1 0.09 ! HA ! change to HA1 and HB2 and add HA2 atom for N terminal glycine
+DELETE ATOM HN
+BOND HT1 N HT2 N
+DONOR HT1 N
+DONOR HT2 N
+IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000
+
+PRES NGNE 0.00 ! neutral N-terminal glycine; charges from LSN
+GROUP ! use in generate statement
+ATOM N NH2 -0.96 !
+ATOM HT1 H 0.34 ! HA1 HT1
+ATOM HT2 H 0.34 ! | /
+ ! --CA--N--HT2
+ATOM CA CT2 0.10 ! | ! change to CT2 for neutral N terminal glycine
+ATOM HA1 HB2 0.09 ! HA2 ! change to HA1 and HB2 and add HA2 atom for N terminal glycine
+ATOM HA2 HB2 0.09 ! HA2 ! change to HA1 and HB2 and add HA2 atom for N terminal glycine
+DELETE ATOM HN
+BOND HT1 N HT2 N
+DONOR HT1 N
+DONOR HT2 N
+IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000
+
+PRES CTER -1.00 ! standard C-terminus
+GROUP ! use in generate statement
+ATOM C CC 0.34 ! OT2(-)
+ATOM OT1 OC -0.67 ! /
+ATOM OT2 OC -0.67 ! -C
+DELETE ATOM O ! \\
+BOND C OT2 ! OT1
+DOUBLE C OT1
+IMPR C CA OT2 OT1
+ACCEPTOR OT1 C
+ACCEPTOR OT2 C
+IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES CNEU 0.00 ! protonated (neutral) C-terminu, charges from ASPP
+GROUP ! use in generate statement; C reduced to balance charges
+ATOM C CD 0.72 ! OT2-HT2
+ATOM OT1 OB -0.55 ! /
+ATOM OT2 OH1 -0.61 ! -C
+ATOM HT2 H 0.44 ! \\
+DELETE ATOM O ! OT1
+BOND C OT2 OT2 HT2
+DOUBLE C OT1
+IMPR C CA OT2 OT1
+ACCEPTOR OT1 C
+ACCEPTOR OT2 C
+IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES CTP 0.00 ! protonated C-terminus
+GROUP ! use in generate statement
+ATOM C CD 0.72 ! OT2--HT2
+ATOM OT1 OB -0.55 ! /
+ATOM OT2 OH1 -0.61 ! -C
+ATOM HT2 H 0.44 ! \\
+DELETE ATOM O ! OT1
+BOND C OT2 OT2 HT2 !
+DOUBLE C OT1
+IMPR C CA OT2 OT1
+ACCEPTOR OT1 C
+IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CA C OT2 HT2 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES CT1 0.00 ! methylated C-terminus from methyl acetate
+GROUP ! use in generate statement
+ATOM N NH1 -0.47 ! don't use with Gly or Pro
+ATOM HN H 0.31 ! OT1
+ATOM CA CT1 0.17 ! | //
+ATOM HA HB1 0.09 ! -N--CA--C HT1
+ATOM C CD 0.63 ! | | \ /
+ATOM OT1 OB -0.52 ! HN HA OT2--CT--HT2
+ATOM OT2 OS -0.34 ! \
+ATOM CT CT3 -0.14 ! HT3
+ATOM HT1 HA3 0.09 !
+ATOM HT2 HA3 0.09 !
+ATOM HT3 HA3 0.09 !
+DELETE ATOM O
+BOND C OT2 OT2 CT
+BOND CT HT1 CT HT2 CT HT3
+DOUBLE C OT1
+IMPR C CA OT2 OT1
+ACCEPTOR OT1 C
+ACCEPTOR OT2 C
+IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000
+IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CA C OT2 CT 0.0000 0.0000 180.0000 0.0000 0.0000
+IC C OT2 CT HT1 0.0000 0.0000 0.0000 0.0000 0.0000
+IC C OT2 CT HT2 0.0000 0.0000 120.0000 0.0000 0.0000
+IC C OT2 CT HT3 0.0000 0.0000 240.0000 0.0000 0.0000
+
+PRES CT2 0.00 ! amidated C-terminus
+GROUP ! use in generate statement
+ATOM C CC 0.55 !
+ATOM O O -0.55 ! |
+GROUP ! O=C
+ATOM NT NH2 -0.62 ! |
+ATOM HT1 H 0.32 ! NT
+ATOM HT2 H 0.30 ! / \
+BOND C NT ! HT1 HT2 (HT1 is cis to O)
+BOND NT HT1 NT HT2 !
+IMPR C NT CA O C CA NT O
+IMPR NT C HT1 HT2 NT C HT2 HT1
+DONOR HT1 NT
+DONOR HT2 NT
+IC N CA C O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CA C NT HT1 0.0000 0.0000 180.0000 0.0000 0.0000
+IC HT1 C *NT HT2 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES CT3 0.00 ! N-Methylamide C-terminus
+GROUP ! use in generate statement
+ATOM C C 0.51 !
+ATOM O O -0.51 ! |
+GROUP ! C=O
+ATOM NT NH1 -0.47 ! |
+ATOM HNT H 0.31 ! NT-HNT
+ATOM CAT CT3 -0.11 ! |
+ATOM HT1 HA3 0.09 ! HT1-CAT-HT3
+ATOM HT2 HA3 0.09 ! |
+ATOM HT3 HA3 0.09 ! HT2
+ !
+BOND C NT NT HNT NT CAT CAT HT1 CAT HT2 CAT HT3
+IMPR NT C CAT HNT C CA NT O
+CMAP -C N CA C N CA C NT
+!CMAP CY N CA C N CA C NT
+DONOR HNT NT
+IC N CA C NT 0.0000 0.0000 180.0000 0.0000 0.0000
+IC NT CA *C O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC C CAT *NT HNT 0.0000 0.0000 180.0000 0.0000 0.0000
+IC CA C NT CAT 0.0000 0.0000 180.0000 0.0000 0.0000
+IC C NT CAT HT1 0.0000 0.0000 60.0000 0.0000 0.0000
+IC C NT CAT HT2 0.0000 0.0000 180.0000 0.0000 0.0000
+IC C NT CAT HT3 0.0000 0.0000 -60.0000 0.0000 0.0000
+
+PRES ASPP 0.00 ! patch for protonated aspartic acid, proton on od2
+ ! via acetic acid, use in a patch statement and
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+GROUP
+ATOM CB CT2 -0.21 !
+ATOM HB1 HA2 0.09 ! HB1 OD1
+ATOM HB2 HA2 0.09 ! | //
+ATOM CG CD 0.75 ! -CB--CG
+ATOM OD1 OB -0.55 ! | \
+ATOM OD2 OH1 -0.61 ! HB2 OD2-HD2
+ATOM HD2 H 0.44 !
+BOND OD2 HD2
+DONOR HD2 OD2
+IC HD2 OD2 CG OD1 0.0000 0.0000 0.0000 0.0000 0.0000
+
+PRES GLUP 0.00 ! patch for protonated glutamic acid, proton on oe2
+ ! via acetic acid, use in a patch statement and
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+GROUP
+ATOM CG CT2 -0.21 !
+ATOM HG1 HA2 0.09 ! HG1 OE1
+ATOM HG2 HA2 0.09 ! | //
+ATOM CD CD 0.75 ! -CG--CD
+ATOM OE1 OB -0.55 ! | \
+ATOM OE2 OH1 -0.61 ! HG2 OE2-HE2
+ATOM HE2 H 0.44 !
+BOND OE2 HE2
+DONOR HE2 OE2
+IC HE2 OE2 CD OE1 0.0000 0.0000 0.0000 0.0000 0.0000
+
+PRES LSN 0.00 ! patch for neutral lysine based on methylamine
+ ! use in a patch statement
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+!delete atom and reassign charges
+DELETE ATOM HZ3
+GROUP
+ATOM CE CT2 0.13
+ATOM HE1 HA2 0.075
+ATOM HE2 HA2 0.075
+ATOM NZ NH2 -0.96
+ATOM HZ1 HC 0.34
+ATOM HZ2 HC 0.34
+
+RESI CYM -1.00 ! Anionic Cysteine
+ ! Thiolate form based on RESI MES1 & ES1 (adm jr.)
+ ! in toppar_*_prot_model.str
+! Foloppe, N., J. Sagemark, K. Nordstrand, K.D. Berndt, and L. Nilsson
+! (2001). J. Mol. Biol. 310:449-470.
+! Ported to CHARMM36 by kevo and beta hydrogens changed
+! from HA to HA2 based on other AA and RESI ES1
+GROUP
+ATOM N NH1 -0.47 ! |
+ATOM HN H 0.31 ! HN-N
+ATOM CA CT1 0.07 ! | HB1
+ATOM HA HB1 0.09 ! | | -
+GROUP ! HA-CA--CB--SG (thiolate)
+ATOM CB CS -0.38 ! | |
+ATOM HB1 HA2 0.09 ! | HB2
+ATOM HB2 HA2 0.09 ! O=C
+ATOM SG SS -0.80 ! |
+GROUP
+ATOM C C 0.51
+ATOM O O -0.51
+BOND CB CA SG CB N HN N CA
+BOND O C C CA C +N CA HA CB HB1 CB HB2
+IMPR N -C CA HN C CA +N O
+CMAP -C N CA C N CA C +N
+DONOR HN N
+ACCEPTOR O C
+! IC table copied by kevo from RESI CYS
+IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982
+IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202
+IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498
+IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306
+IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548
+IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584
+IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837
+IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359
+IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134
+IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124
+
+PRES CYSD -1.00 ! patch to deprotonate cysteine by kevo
+DELETE ATOM HG1 ! from RESI ES1 in toppar_*_prot_model.str
+ATOM CB CS -0.38
+ATOM HB1 HA2 0.09
+ATOM HB2 HA2 0.09
+ATOM SG SS -0.80
+! Doesn't require AUTOgenerate.
+
+PRES SERD -1.00 ! patch to deprotonate serine by kevo
+DELETE ATOM HG1 ! from RESI ETO in toppar_*_prot_model.str
+ATOM CB CT2 -0.30
+ATOM HB1 HA2 0.11
+ATOM HB2 HA2 0.11
+ATOM OG OC -0.92
+! That's all, folks! Doesn't even need AUTOgenerate.
+
+PRES LINK 0.00 ! linkage for IMAGES or for joining segments
+ ! 1 refers to previous (N terminal)
+ ! 2 refers to next (C terminal)
+ ! use in a patch statement
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+BOND 1C 2N
+!the need for the explicit specification of angles and dihedrals in
+!patches linking images has not been tested
+!ANGLE 1C 2N 2CA 1CA 1C 2N
+!ANGLE 1O 1C 2N 1C 2N 2HN
+!DIHE 1C 2N 2CA 2C 1C 2N 2CA 2HA 1C 2N 2CA 2CB
+!DIHE 1HA 1CA 1C 2N 1N 1CA 1C 2N 1CB 1CA 1C 2N
+!DIHE 1CA 1C 2N 2HN 1CA 1C 2N 2CA
+!DIHE 1O 1C 2N 2HN 1O 1C 2N 2CA
+IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
+IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES DISU -0.36 ! patch for disulfides. Patch must be 1-CYS and 2-CYS.
+ ! use in a patch statement
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+GROUP
+ATOM 1CB CT2 -0.10 !
+ATOM 1SG SM -0.08 ! 2SG--2CB--
+GROUP ! /
+ATOM 2SG SM -0.08 ! -1CB--1SG
+ATOM 2CB CT2 -0.10 !
+DELETE ATOM 1HG1
+DELETE ATOM 2HG1
+BOND 1SG 2SG
+IC 1CA 1CB 1SG 2SG 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1CB 1SG 2SG 2CB 0.0000 0.0000 90.0000 0.0000 0.0000
+IC 1SG 2SG 2CB 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES HS2 0.00 ! Patch for neutral His, move proton from ND1 to NE2
+ ! use in a patch statement
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+GROUP
+ATOM CE1 CPH2 0.25 ! HE1
+ATOM HE1 HR1 0.13 ! /
+ATOM ND1 NR2 -0.70 ! HB1 ND1--CE1
+ATOM CG CPH1 0.22 ! | / |
+ATOM CB CT2 -0.08 ! -CB--CG |
+ATOM HB1 HA2 0.09 ! | \ |
+ATOM HB2 HA2 0.09 ! HB2 CD2--NE2
+GROUP ! | \
+ATOM NE2 NR1 -0.36 ! HD2 HE2
+ATOM HE2 H 0.32
+ATOM CD2 CPH1 -0.05
+ATOM HD2 HR3 0.09
+DELETE ATOM HD1
+DELETE ACCE NE2
+BOND NE2 HE2
+IMPR NE2 CD2 CE1 HE2 NE2 CE1 CD2 HE2
+DONOR HE2 NE2
+ACCEPTOR ND1
+IC CE1 CD2 *NE2 HE2 0.0000 0.0000 180.0000 0.0000 0.0000
+
+! patches for cyclic peptides
+PRES LIG1 0.00000 ! linkage for cyclic peptide
+ ! 1 refers to the C terminus which is a glycine
+ ! 2 refers to the N terminus
+ ! use in a patch statement, perform initial
+ ! generation using first NONE last NONE
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+BOND 1C 2N
+IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
+IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES LIG2 0.00000 ! linkage for cyclic peptide
+ ! 1 refers to the C terminus
+ ! 2 refers to the N terminus which is a glycine
+ ! use in a patch statement, perform initial
+ ! generation using first NONE last NONE
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+BOND 1C 2N
+IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
+IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
+
+PRES LIG3 0.00000 ! linkage for cyclic peptide
+ ! 1 refers to the C terminus which is a glycine
+ ! 2 refers to the N terminus which is a glycine
+ ! use in a patch statement, perform initial
+ ! generation using first NONE last NONE
+ ! follow with AUTOgenerate ANGLes DIHEdrals command
+BOND 1C 2N
+IMPR 2N 1C 2CA 2HN 1C 1CA 2N 1O
+IC 1N 1CA 1C 2N 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 2N 1CA *1C 1O 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1CA 1C 2N 2CA 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2N 2CA 2C 0.0000 0.0000 180.0000 0.0000 0.0000
+IC 1C 2CA *2N 2HN 0.0000 0.0000 180.0000 0.0000 0.0000
+
+END
+
diff --git a/tools/ch2lmp/example/1ac7.data b/tools/ch2lmp/example/1ac7.data
index bb68c45391fc789aa76203bf313c86cb09a867f4..152a74c019982eb6aeedb5da72c10a8e91787d83 100644
--- a/tools/ch2lmp/example/1ac7.data
+++ b/tools/ch2lmp/example/1ac7.data
@@ -1,4 +1,4 @@
-LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.0 on Mon Oct 3 06:55:39 EDT 2016
+LAMMPS data file. CGCMM Style. atom_style full. Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
1968 atoms
1516 bonds
@@ -674,25 +674,25 @@ Atoms # full
570 47 30 -0.834 -12.8554232307 1.81228193171 13.0318974188 # OT
571 47 1 0.417 -12.0984729034 2.39816420833 13.0318974188 # HT
572 47 1 0.417 -13.6123735579 2.39816420833 13.0318974188 # HT
- 573 48 38 1 -12.8554232307 -0.650923230659 15.4951025812 # SOD
- 574 49 30 -0.834 -10.3922180683 1.81228193171 15.4951025812 # OT
- 575 49 1 0.417 -9.63526774103 2.39816420833 15.4951025812 # HT
- 576 49 1 0.417 -11.1491683956 2.39816420833 15.4951025812 # HT
- 577 50 30 -0.834 -10.3922180683 -0.650923230659 17.9583077436 # OT
- 578 50 1 0.417 -9.63526774103 -0.0650409540408 17.9583077436 # HT
- 579 50 1 0.417 -11.1491683956 -0.0650409540408 17.9583077436 # HT
- 580 51 30 -0.834 -12.8554232307 1.81228193171 17.9583077436 # OT
- 581 51 1 0.417 -12.0984729034 2.39816420833 17.9583077436 # HT
- 582 51 1 0.417 -13.6123735579 2.39816420833 17.9583077436 # HT
- 583 52 30 -0.834 -12.8554232307 -0.650923230659 20.4215129059 # OT
- 584 52 1 0.417 -12.0984729034 -0.0650409540408 20.4215129059 # HT
- 585 52 1 0.417 -13.6123735579 -0.0650409540408 20.4215129059 # HT
- 586 53 30 -0.834 -10.3922180683 1.81228193171 20.4215129059 # OT
- 587 53 1 0.417 -9.63526774103 2.39816420833 20.4215129059 # HT
- 588 53 1 0.417 -11.1491683956 2.39816420833 20.4215129059 # HT
- 589 54 30 -0.834 -10.3922180683 -0.650923230659 22.8847180683 # OT
- 590 54 1 0.417 -9.63526774103 -0.0650409540408 22.8847180683 # HT
- 591 54 1 0.417 -11.1491683956 -0.0650409540408 22.8847180683 # HT
+ 573 48 30 -0.834 -12.8554232307 -0.650923230659 15.4951025812 # OT
+ 574 48 1 0.417 -12.0984729034 -0.0650409540408 15.4951025812 # HT
+ 575 48 1 0.417 -13.6123735579 -0.0650409540408 15.4951025812 # HT
+ 576 49 30 -0.834 -10.3922180683 1.81228193171 15.4951025812 # OT
+ 577 49 1 0.417 -9.63526774103 2.39816420833 15.4951025812 # HT
+ 578 49 1 0.417 -11.1491683956 2.39816420833 15.4951025812 # HT
+ 579 50 30 -0.834 -10.3922180683 -0.650923230659 17.9583077436 # OT
+ 580 50 1 0.417 -9.63526774103 -0.0650409540408 17.9583077436 # HT
+ 581 50 1 0.417 -11.1491683956 -0.0650409540408 17.9583077436 # HT
+ 582 51 30 -0.834 -12.8554232307 1.81228193171 17.9583077436 # OT
+ 583 51 1 0.417 -12.0984729034 2.39816420833 17.9583077436 # HT
+ 584 51 1 0.417 -13.6123735579 2.39816420833 17.9583077436 # HT
+ 585 52 30 -0.834 -12.8554232307 -0.650923230659 20.4215129059 # OT
+ 586 52 1 0.417 -12.0984729034 -0.0650409540408 20.4215129059 # HT
+ 587 52 1 0.417 -13.6123735579 -0.0650409540408 20.4215129059 # HT
+ 588 53 30 -0.834 -10.3922180683 1.81228193171 20.4215129059 # OT
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593 55 1 0.417 -12.0984729034 2.39816420833 22.8847180683 # HT
594 55 1 0.417 -13.6123735579 2.39816420833 22.8847180683 # HT
@@ -840,128 +840,128 @@ Atoms # full
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737 103 1 0.417 -12.0984729034 12.2509848578 27.811128393 # HT
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+ 859 144 1 0.417 -13.6123735579 22.1038055073 22.8847180683 # HT
+ 860 145 38 1 -12.8554232307 19.0547180683 25.3479232307 # SOD
861 146 30 -0.834 -10.3922180683 21.5179232307 25.3479232307 # OT
862 146 1 0.417 -9.63526774103 22.1038055073 25.3479232307 # HT
863 146 1 0.417 -11.1491683956 22.1038055073 25.3479232307 # HT
@@ -1004,690 +1004,690 @@ Atoms # full
900 159 30 -0.834 -5.46580774355 -0.650923230659 3.17907676934 # OT
901 159 1 0.417 -4.70885741629 -0.0650409540408 3.17907676934 # HT
902 159 1 0.417 -6.22275807082 -0.0650409540408 3.17907676934 # HT
- 903 160 30 -0.834 -7.92901290592 1.81228193171 3.17907676934 # OT
- 904 160 1 0.417 -7.17206257866 2.39816420833 3.17907676934 # HT
- 905 160 1 0.417 -8.68596323319 2.39816420833 3.17907676934 # HT
- 906 161 30 -0.834 -7.92901290592 -0.650923230659 5.64228193171 # OT
- 907 161 1 0.417 -7.17206257866 -0.0650409540408 5.64228193171 # HT
- 908 161 1 0.417 -8.68596323319 -0.0650409540408 5.64228193171 # HT
- 909 162 30 -0.834 -5.46580774355 1.81228193171 5.64228193171 # OT
- 910 162 1 0.417 -4.70885741629 2.39816420833 5.64228193171 # HT
- 911 162 1 0.417 -6.22275807082 2.39816420833 5.64228193171 # HT
- 912 163 30 -0.834 -5.46580774355 -0.650923230659 8.10548709408 # OT
- 913 163 1 0.417 -4.70885741629 -0.0650409540408 8.10548709408 # HT
- 914 163 1 0.417 -6.22275807082 -0.0650409540408 8.10548709408 # HT
- 915 164 30 -0.834 -7.92901290592 -0.650923230659 10.5686922564 # OT
- 916 164 1 0.417 -7.17206257866 -0.0650409540408 10.5686922564 # HT
- 917 164 1 0.417 -8.68596323319 -0.0650409540408 10.5686922564 # HT
- 918 165 30 -0.834 -5.46580774355 1.81228193171 10.5686922564 # OT
- 919 165 1 0.417 -4.70885741629 2.39816420833 10.5686922564 # HT
- 920 165 1 0.417 -6.22275807082 2.39816420833 10.5686922564 # HT
- 921 166 30 -0.834 -5.46580774355 -0.650923230659 17.9583077436 # OT
- 922 166 1 0.417 -4.70885741629 -0.0650409540408 17.9583077436 # HT
- 923 166 1 0.417 -6.22275807082 -0.0650409540408 17.9583077436 # HT
- 924 167 30 -0.834 -7.92901290592 1.81228193171 17.9583077436 # OT
- 925 167 1 0.417 -7.17206257866 2.39816420833 17.9583077436 # HT
- 926 167 1 0.417 -8.68596323319 2.39816420833 17.9583077436 # HT
- 927 168 30 -0.834 -7.92901290592 -0.650923230659 20.4215129059 # OT
- 928 168 1 0.417 -7.17206257866 -0.0650409540408 20.4215129059 # HT
- 929 168 1 0.417 -8.68596323319 -0.0650409540408 20.4215129059 # HT
- 930 169 30 -0.834 -5.46580774355 -0.650923230659 22.8847180683 # OT
- 931 169 1 0.417 -4.70885741629 -0.0650409540408 22.8847180683 # HT
- 932 169 1 0.417 -6.22275807082 -0.0650409540408 22.8847180683 # HT
- 933 170 30 -0.834 -7.92901290592 1.81228193171 22.8847180683 # OT
- 934 170 1 0.417 -7.17206257866 2.39816420833 22.8847180683 # HT
- 935 170 1 0.417 -8.68596323319 2.39816420833 22.8847180683 # HT
- 936 171 30 -0.834 -7.92901290592 -0.650923230659 25.3479232307 # OT
- 937 171 1 0.417 -7.17206257866 -0.0650409540408 25.3479232307 # HT
- 938 171 1 0.417 -8.68596323319 -0.0650409540408 25.3479232307 # HT
- 939 172 30 -0.834 -5.46580774355 1.81228193171 25.3479232307 # OT
- 940 172 1 0.417 -4.70885741629 2.39816420833 25.3479232307 # HT
- 941 172 1 0.417 -6.22275807082 2.39816420833 25.3479232307 # HT
- 942 173 30 -0.834 -5.46580774355 -0.650923230659 27.811128393 # OT
- 943 173 1 0.417 -4.70885741629 -0.0650409540408 27.811128393 # HT
- 944 173 1 0.417 -6.22275807082 -0.0650409540408 27.811128393 # HT
- 945 174 30 -0.834 -7.92901290592 1.81228193171 27.811128393 # OT
- 946 174 1 0.417 -7.17206257866 2.39816420833 27.811128393 # HT
- 947 174 1 0.417 -8.68596323319 2.39816420833 27.811128393 # HT
- 948 175 30 -0.834 -7.92901290592 -0.650923230659 30.2743335554 # OT
- 949 175 1 0.417 -7.17206257866 -0.0650409540408 30.2743335554 # HT
- 950 175 1 0.417 -8.68596323319 -0.0650409540408 30.2743335554 # HT
- 951 176 30 -0.834 -5.46580774355 1.81228193171 30.2743335554 # OT
- 952 176 1 0.417 -4.70885741629 2.39816420833 30.2743335554 # HT
- 953 176 1 0.417 -6.22275807082 2.39816420833 30.2743335554 # HT
- 954 177 30 -0.834 -5.46580774355 -0.650923230659 32.7375387178 # OT
- 955 177 1 0.417 -4.70885741629 -0.0650409540408 32.7375387178 # HT
- 956 177 1 0.417 -6.22275807082 -0.0650409540408 32.7375387178 # HT
- 957 178 30 -0.834 -7.92901290592 1.81228193171 32.7375387178 # OT
- 958 178 1 0.417 -7.17206257866 2.39816420833 32.7375387178 # HT
- 959 178 1 0.417 -8.68596323319 2.39816420833 32.7375387178 # HT
- 960 179 30 -0.834 -7.92901290592 4.27548709408 -4.21053871777 # OT
- 961 179 1 0.417 -7.17206257866 4.8613693707 -4.21053871777 # HT
- 962 179 1 0.417 -8.68596323319 4.8613693707 -4.21053871777 # HT
- 963 180 30 -0.834 -5.46580774355 6.73869225645 -4.21053871777 # OT
- 964 180 1 0.417 -4.70885741629 7.32457453307 -4.21053871777 # HT
- 965 180 1 0.417 -6.22275807082 7.32457453307 -4.21053871777 # HT
- 966 181 30 -0.834 -5.46580774355 4.27548709408 -1.7473335554 # OT
- 967 181 1 0.417 -4.70885741629 4.8613693707 -1.7473335554 # HT
- 968 181 1 0.417 -6.22275807082 4.8613693707 -1.7473335554 # HT
- 969 182 30 -0.834 -7.92901290592 6.73869225645 -1.7473335554 # OT
- 970 182 1 0.417 -7.17206257866 7.32457453307 -1.7473335554 # HT
- 971 182 1 0.417 -8.68596323319 7.32457453307 -1.7473335554 # HT
- 972 183 30 -0.834 -7.92901290592 4.27548709408 0.715871606972 # OT
- 973 183 1 0.417 -7.17206257866 4.8613693707 0.715871606972 # HT
- 974 183 1 0.417 -8.68596323319 4.8613693707 0.715871606972 # HT
- 975 184 30 -0.834 -5.46580774355 6.73869225645 0.715871606972 # OT
- 976 184 1 0.417 -4.70885741629 7.32457453307 0.715871606972 # HT
- 977 184 1 0.417 -6.22275807082 7.32457453307 0.715871606972 # HT
- 978 185 30 -0.834 -5.46580774355 4.27548709408 3.17907676934 # OT
- 979 185 1 0.417 -4.70885741629 4.8613693707 3.17907676934 # HT
- 980 185 1 0.417 -6.22275807082 4.8613693707 3.17907676934 # HT
- 981 186 30 -0.834 -7.92901290592 6.73869225645 3.17907676934 # OT
- 982 186 1 0.417 -7.17206257866 7.32457453307 3.17907676934 # HT
- 983 186 1 0.417 -8.68596323319 7.32457453307 3.17907676934 # HT
- 984 187 30 -0.834 -7.92901290592 4.27548709408 5.64228193171 # OT
- 985 187 1 0.417 -7.17206257866 4.8613693707 5.64228193171 # HT
- 986 187 1 0.417 -8.68596323319 4.8613693707 5.64228193171 # HT
- 987 188 30 -0.834 -7.92901290592 6.73869225645 17.9583077436 # OT
- 988 188 1 0.417 -7.17206257866 7.32457453307 17.9583077436 # HT
- 989 188 1 0.417 -8.68596323319 7.32457453307 17.9583077436 # HT
- 990 189 30 -0.834 -7.92901290592 4.27548709408 20.4215129059 # OT
- 991 189 1 0.417 -7.17206257866 4.8613693707 20.4215129059 # HT
- 992 189 1 0.417 -8.68596323319 4.8613693707 20.4215129059 # HT
- 993 190 30 -0.834 -7.92901290592 4.27548709408 25.3479232307 # OT
- 994 190 1 0.417 -7.17206257866 4.8613693707 25.3479232307 # HT
- 995 190 1 0.417 -8.68596323319 4.8613693707 25.3479232307 # HT
- 996 191 30 -0.834 -5.46580774355 4.27548709408 27.811128393 # OT
- 997 191 1 0.417 -4.70885741629 4.8613693707 27.811128393 # HT
- 998 191 1 0.417 -6.22275807082 4.8613693707 27.811128393 # HT
- 999 192 30 -0.834 -7.92901290592 4.27548709408 30.2743335554 # OT
- 1000 192 1 0.417 -7.17206257866 4.8613693707 30.2743335554 # HT
- 1001 192 1 0.417 -8.68596323319 4.8613693707 30.2743335554 # HT
- 1002 193 30 -0.834 -5.46580774355 6.73869225645 30.2743335554 # OT
- 1003 193 1 0.417 -4.70885741629 7.32457453307 30.2743335554 # HT
- 1004 193 1 0.417 -6.22275807082 7.32457453307 30.2743335554 # HT
- 1005 194 30 -0.834 -5.46580774355 4.27548709408 32.7375387178 # OT
- 1006 194 1 0.417 -4.70885741629 4.8613693707 32.7375387178 # HT
- 1007 194 1 0.417 -6.22275807082 4.8613693707 32.7375387178 # HT
- 1008 195 30 -0.834 -7.92901290592 6.73869225645 32.7375387178 # OT
- 1009 195 1 0.417 -7.17206257866 7.32457453307 32.7375387178 # HT
- 1010 195 1 0.417 -8.68596323319 7.32457453307 32.7375387178 # HT
- 1011 196 30 -0.834 -7.92901290592 9.20189741882 -4.21053871777 # OT
- 1012 196 1 0.417 -7.17206257866 9.78777969543 -4.21053871777 # HT
- 1013 196 1 0.417 -8.68596323319 9.78777969543 -4.21053871777 # HT
- 1014 197 30 -0.834 -7.92901290592 9.20189741882 0.715871606972 # OT
- 1015 197 1 0.417 -7.17206257866 9.78777969543 0.715871606972 # HT
- 1016 197 1 0.417 -8.68596323319 9.78777969543 0.715871606972 # HT
- 1017 198 30 -0.834 -7.92901290592 9.20189741882 15.4951025812 # OT
- 1018 198 1 0.417 -7.17206257866 9.78777969543 15.4951025812 # HT
- 1019 198 1 0.417 -8.68596323319 9.78777969543 15.4951025812 # HT
- 1020 199 30 -0.834 -5.46580774355 9.20189741882 32.7375387178 # OT
- 1021 199 1 0.417 -4.70885741629 9.78777969543 32.7375387178 # HT
- 1022 199 1 0.417 -6.22275807082 9.78777969543 32.7375387178 # HT
- 1023 200 30 -0.834 -7.92901290592 11.6651025812 32.7375387178 # OT
- 1024 200 1 0.417 -7.17206257866 12.2509848578 32.7375387178 # HT
- 1025 200 1 0.417 -8.68596323319 12.2509848578 32.7375387178 # HT
- 1026 201 30 -0.834 -7.92901290592 14.1283077436 -4.21053871777 # OT
- 1027 201 1 0.417 -7.17206257866 14.7141900202 -4.21053871777 # HT
- 1028 201 1 0.417 -8.68596323319 14.7141900202 -4.21053871777 # HT
- 1029 202 30 -0.834 -7.92901290592 16.5915129059 8.10548709408 # OT
- 1030 202 1 0.417 -7.17206257866 17.1773951825 8.10548709408 # HT
- 1031 202 1 0.417 -8.68596323319 17.1773951825 8.10548709408 # HT
- 1032 203 30 -0.834 -7.92901290592 14.1283077436 10.5686922564 # OT
- 1033 203 1 0.417 -7.17206257866 14.7141900202 10.5686922564 # HT
- 1034 203 1 0.417 -8.68596323319 14.7141900202 10.5686922564 # HT
- 1035 204 30 -0.834 -7.92901290592 16.5915129059 27.811128393 # OT
- 1036 204 1 0.417 -7.17206257866 17.1773951825 27.811128393 # HT
- 1037 204 1 0.417 -8.68596323319 17.1773951825 27.811128393 # HT
- 1038 205 30 -0.834 -7.92901290592 14.1283077436 30.2743335554 # OT
- 1039 205 1 0.417 -7.17206257866 14.7141900202 30.2743335554 # HT
- 1040 205 1 0.417 -8.68596323319 14.7141900202 30.2743335554 # HT
- 1041 206 30 -0.834 -5.46580774355 16.5915129059 30.2743335554 # OT
- 1042 206 1 0.417 -4.70885741629 17.1773951825 30.2743335554 # HT
- 1043 206 1 0.417 -6.22275807082 17.1773951825 30.2743335554 # HT
- 1044 207 38 1 -7.92901290592 16.5915129059 32.7375387178 # SOD
- 1045 208 30 -0.834 -7.92901290592 19.0547180683 -4.21053871777 # OT
- 1046 208 1 0.417 -7.17206257866 19.6406003449 -4.21053871777 # HT
- 1047 208 1 0.417 -8.68596323319 19.6406003449 -4.21053871777 # HT
- 1048 209 30 -0.834 -5.46580774355 21.5179232307 -4.21053871777 # OT
- 1049 209 1 0.417 -4.70885741629 22.1038055073 -4.21053871777 # HT
- 1050 209 1 0.417 -6.22275807082 22.1038055073 -4.21053871777 # HT
- 1051 210 30 -0.834 -7.92901290592 21.5179232307 -1.7473335554 # OT
- 1052 210 1 0.417 -7.17206257866 22.1038055073 -1.7473335554 # HT
- 1053 210 1 0.417 -8.68596323319 22.1038055073 -1.7473335554 # HT
- 1054 211 30 -0.834 -7.92901290592 21.5179232307 3.17907676934 # OT
- 1055 211 1 0.417 -7.17206257866 22.1038055073 3.17907676934 # HT
- 1056 211 1 0.417 -8.68596323319 22.1038055073 3.17907676934 # HT
- 1057 212 30 -0.834 -7.92901290592 19.0547180683 5.64228193171 # OT
- 1058 212 1 0.417 -7.17206257866 19.6406003449 5.64228193171 # HT
- 1059 212 1 0.417 -8.68596323319 19.6406003449 5.64228193171 # HT
- 1060 213 30 -0.834 -5.46580774355 21.5179232307 5.64228193171 # OT
- 1061 213 1 0.417 -4.70885741629 22.1038055073 5.64228193171 # HT
- 1062 213 1 0.417 -6.22275807082 22.1038055073 5.64228193171 # HT
- 1063 214 30 -0.834 -7.92901290592 21.5179232307 8.10548709408 # OT
- 1064 214 1 0.417 -7.17206257866 22.1038055073 8.10548709408 # HT
- 1065 214 1 0.417 -8.68596323319 22.1038055073 8.10548709408 # HT
- 1066 215 30 -0.834 -5.46580774355 21.5179232307 20.4215129059 # OT
- 1067 215 1 0.417 -4.70885741629 22.1038055073 20.4215129059 # HT
- 1068 215 1 0.417 -6.22275807082 22.1038055073 20.4215129059 # HT
- 1069 216 30 -0.834 -7.92901290592 21.5179232307 22.8847180683 # OT
- 1070 216 1 0.417 -7.17206257866 22.1038055073 22.8847180683 # HT
- 1071 216 1 0.417 -8.68596323319 22.1038055073 22.8847180683 # HT
- 1072 217 30 -0.834 -5.46580774355 21.5179232307 25.3479232307 # OT
- 1073 217 1 0.417 -4.70885741629 22.1038055073 25.3479232307 # HT
- 1074 217 1 0.417 -6.22275807082 22.1038055073 25.3479232307 # HT
- 1075 218 30 -0.834 -5.46580774355 19.0547180683 27.811128393 # OT
- 1076 218 1 0.417 -4.70885741629 19.6406003449 27.811128393 # HT
- 1077 218 1 0.417 -6.22275807082 19.6406003449 27.811128393 # HT
- 1078 219 30 -0.834 -7.92901290592 21.5179232307 27.811128393 # OT
- 1079 219 1 0.417 -7.17206257866 22.1038055073 27.811128393 # HT
- 1080 219 1 0.417 -8.68596323319 22.1038055073 27.811128393 # HT
- 1081 220 30 -0.834 -7.92901290592 19.0547180683 30.2743335554 # OT
- 1082 220 1 0.417 -7.17206257866 19.6406003449 30.2743335554 # HT
- 1083 220 1 0.417 -8.68596323319 19.6406003449 30.2743335554 # HT
- 1084 221 30 -0.834 -5.46580774355 21.5179232307 30.2743335554 # OT
- 1085 221 1 0.417 -4.70885741629 22.1038055073 30.2743335554 # HT
- 1086 221 1 0.417 -6.22275807082 22.1038055073 30.2743335554 # HT
- 1087 222 30 -0.834 -5.46580774355 19.0547180683 32.7375387178 # OT
- 1088 222 1 0.417 -4.70885741629 19.6406003449 32.7375387178 # HT
- 1089 222 1 0.417 -6.22275807082 19.6406003449 32.7375387178 # HT
- 1090 223 30 -0.834 -7.92901290592 21.5179232307 32.7375387178 # OT
- 1091 223 1 0.417 -7.17206257866 22.1038055073 32.7375387178 # HT
- 1092 223 1 0.417 -8.68596323319 22.1038055073 32.7375387178 # HT
- 1093 224 30 -0.834 -3.00260258118 -0.650923230659 -4.21053871777 # OT
- 1094 224 1 0.417 -2.24565225392 -0.0650409540408 -4.21053871777 # HT
- 1095 224 1 0.417 -3.75955290845 -0.0650409540408 -4.21053871777 # HT
- 1096 225 30 -0.834 -0.539397418816 1.81228193171 -4.21053871777 # OT
- 1097 225 1 0.417 0.217552908448 2.39816420833 -4.21053871777 # HT
- 1098 225 1 0.417 -1.29634774608 2.39816420833 -4.21053871777 # HT
- 1099 226 30 -0.834 -0.539397418816 -0.650923230659 -1.7473335554 # OT
- 1100 226 1 0.417 0.217552908448 -0.0650409540408 -1.7473335554 # HT
- 1101 226 1 0.417 -1.29634774608 -0.0650409540408 -1.7473335554 # HT
- 1102 227 30 -0.834 -3.00260258118 1.81228193171 -1.7473335554 # OT
- 1103 227 1 0.417 -2.24565225392 2.39816420833 -1.7473335554 # HT
- 1104 227 1 0.417 -3.75955290845 2.39816420833 -1.7473335554 # HT
- 1105 228 30 -0.834 -3.00260258118 -0.650923230659 0.715871606972 # OT
- 1106 228 1 0.417 -2.24565225392 -0.0650409540408 0.715871606972 # HT
- 1107 228 1 0.417 -3.75955290845 -0.0650409540408 0.715871606972 # HT
- 1108 229 30 -0.834 -0.539397418816 1.81228193171 0.715871606972 # OT
- 1109 229 1 0.417 0.217552908448 2.39816420833 0.715871606972 # HT
- 1110 229 1 0.417 -1.29634774608 2.39816420833 0.715871606972 # HT
- 1111 230 30 -0.834 -0.539397418816 -0.650923230659 3.17907676934 # OT
- 1112 230 1 0.417 0.217552908448 -0.0650409540408 3.17907676934 # HT
- 1113 230 1 0.417 -1.29634774608 -0.0650409540408 3.17907676934 # HT
- 1114 231 30 -0.834 -3.00260258118 1.81228193171 3.17907676934 # OT
- 1115 231 1 0.417 -2.24565225392 2.39816420833 3.17907676934 # HT
- 1116 231 1 0.417 -3.75955290845 2.39816420833 3.17907676934 # HT
- 1117 232 30 -0.834 -3.00260258118 -0.650923230659 5.64228193171 # OT
- 1118 232 1 0.417 -2.24565225392 -0.0650409540408 5.64228193171 # HT
- 1119 232 1 0.417 -3.75955290845 -0.0650409540408 5.64228193171 # HT
- 1120 233 30 -0.834 -0.539397418816 1.81228193171 5.64228193171 # OT
- 1121 233 1 0.417 0.217552908448 2.39816420833 5.64228193171 # HT
- 1122 233 1 0.417 -1.29634774608 2.39816420833 5.64228193171 # HT
- 1123 234 30 -0.834 -0.539397418816 -0.650923230659 8.10548709408 # OT
- 1124 234 1 0.417 0.217552908448 -0.0650409540408 8.10548709408 # HT
- 1125 234 1 0.417 -1.29634774608 -0.0650409540408 8.10548709408 # HT
- 1126 235 30 -0.834 -3.00260258118 1.81228193171 8.10548709408 # OT
- 1127 235 1 0.417 -2.24565225392 2.39816420833 8.10548709408 # HT
- 1128 235 1 0.417 -3.75955290845 2.39816420833 8.10548709408 # HT
- 1129 236 30 -0.834 -3.00260258118 -0.650923230659 10.5686922564 # OT
- 1130 236 1 0.417 -2.24565225392 -0.0650409540408 10.5686922564 # HT
- 1131 236 1 0.417 -3.75955290845 -0.0650409540408 10.5686922564 # HT
- 1132 237 30 -0.834 -0.539397418816 1.81228193171 10.5686922564 # OT
- 1133 237 1 0.417 0.217552908448 2.39816420833 10.5686922564 # HT
- 1134 237 1 0.417 -1.29634774608 2.39816420833 10.5686922564 # HT
- 1135 238 30 -0.834 -0.539397418816 -0.650923230659 13.0318974188 # OT
- 1136 238 1 0.417 0.217552908448 -0.0650409540408 13.0318974188 # HT
- 1137 238 1 0.417 -1.29634774608 -0.0650409540408 13.0318974188 # HT
- 1138 239 30 -0.834 -0.539397418816 -0.650923230659 17.9583077436 # OT
- 1139 239 1 0.417 0.217552908448 -0.0650409540408 17.9583077436 # HT
- 1140 239 1 0.417 -1.29634774608 -0.0650409540408 17.9583077436 # HT
- 1141 240 30 -0.834 -3.00260258118 -0.650923230659 20.4215129059 # OT
- 1142 240 1 0.417 -2.24565225392 -0.0650409540408 20.4215129059 # HT
- 1143 240 1 0.417 -3.75955290845 -0.0650409540408 20.4215129059 # HT
- 1144 241 30 -0.834 -0.539397418816 -0.650923230659 22.8847180683 # OT
- 1145 241 1 0.417 0.217552908448 -0.0650409540408 22.8847180683 # HT
- 1146 241 1 0.417 -1.29634774608 -0.0650409540408 22.8847180683 # HT
- 1147 242 30 -0.834 -3.00260258118 1.81228193171 22.8847180683 # OT
- 1148 242 1 0.417 -2.24565225392 2.39816420833 22.8847180683 # HT
- 1149 242 1 0.417 -3.75955290845 2.39816420833 22.8847180683 # HT
- 1150 243 30 -0.834 -3.00260258118 -0.650923230659 25.3479232307 # OT
- 1151 243 1 0.417 -2.24565225392 -0.0650409540408 25.3479232307 # HT
- 1152 243 1 0.417 -3.75955290845 -0.0650409540408 25.3479232307 # HT
- 1153 244 30 -0.834 -0.539397418816 1.81228193171 25.3479232307 # OT
- 1154 244 1 0.417 0.217552908448 2.39816420833 25.3479232307 # HT
- 1155 244 1 0.417 -1.29634774608 2.39816420833 25.3479232307 # HT
- 1156 245 30 -0.834 -0.539397418816 -0.650923230659 27.811128393 # OT
- 1157 245 1 0.417 0.217552908448 -0.0650409540408 27.811128393 # HT
- 1158 245 1 0.417 -1.29634774608 -0.0650409540408 27.811128393 # HT
- 1159 246 30 -0.834 -3.00260258118 1.81228193171 27.811128393 # OT
- 1160 246 1 0.417 -2.24565225392 2.39816420833 27.811128393 # HT
- 1161 246 1 0.417 -3.75955290845 2.39816420833 27.811128393 # HT
- 1162 247 30 -0.834 -3.00260258118 -0.650923230659 30.2743335554 # OT
- 1163 247 1 0.417 -2.24565225392 -0.0650409540408 30.2743335554 # HT
- 1164 247 1 0.417 -3.75955290845 -0.0650409540408 30.2743335554 # HT
- 1165 248 30 -0.834 -0.539397418816 1.81228193171 30.2743335554 # OT
- 1166 248 1 0.417 0.217552908448 2.39816420833 30.2743335554 # HT
- 1167 248 1 0.417 -1.29634774608 2.39816420833 30.2743335554 # HT
- 1168 249 30 -0.834 -0.539397418816 -0.650923230659 32.7375387178 # OT
- 1169 249 1 0.417 0.217552908448 -0.0650409540408 32.7375387178 # HT
- 1170 249 1 0.417 -1.29634774608 -0.0650409540408 32.7375387178 # HT
- 1171 250 30 -0.834 -3.00260258118 1.81228193171 32.7375387178 # OT
- 1172 250 1 0.417 -2.24565225392 2.39816420833 32.7375387178 # HT
- 1173 250 1 0.417 -3.75955290845 2.39816420833 32.7375387178 # HT
- 1174 251 30 -0.834 -3.00260258118 4.27548709408 -4.21053871777 # OT
- 1175 251 1 0.417 -2.24565225392 4.8613693707 -4.21053871777 # HT
- 1176 251 1 0.417 -3.75955290845 4.8613693707 -4.21053871777 # HT
- 1177 252 30 -0.834 -0.539397418816 6.73869225645 -4.21053871777 # OT
- 1178 252 1 0.417 0.217552908448 7.32457453307 -4.21053871777 # HT
- 1179 252 1 0.417 -1.29634774608 7.32457453307 -4.21053871777 # HT
- 1180 253 30 -0.834 -3.00260258118 4.27548709408 0.715871606972 # OT
- 1181 253 1 0.417 -2.24565225392 4.8613693707 0.715871606972 # HT
- 1182 253 1 0.417 -3.75955290845 4.8613693707 0.715871606972 # HT
- 1183 254 30 -0.834 -3.00260258118 4.27548709408 5.64228193171 # OT
- 1184 254 1 0.417 -2.24565225392 4.8613693707 5.64228193171 # HT
- 1185 254 1 0.417 -3.75955290845 4.8613693707 5.64228193171 # HT
- 1186 255 30 -0.834 -0.539397418816 4.27548709408 8.10548709408 # OT
- 1187 255 1 0.417 0.217552908448 4.8613693707 8.10548709408 # HT
- 1188 255 1 0.417 -1.29634774608 4.8613693707 8.10548709408 # HT
- 1189 256 30 -0.834 -3.00260258118 4.27548709408 10.5686922564 # OT
- 1190 256 1 0.417 -2.24565225392 4.8613693707 10.5686922564 # HT
- 1191 256 1 0.417 -3.75955290845 4.8613693707 10.5686922564 # HT
- 1192 257 30 -0.834 -0.539397418816 4.27548709408 13.0318974188 # OT
- 1193 257 1 0.417 0.217552908448 4.8613693707 13.0318974188 # HT
- 1194 257 1 0.417 -1.29634774608 4.8613693707 13.0318974188 # HT
- 1195 258 30 -0.834 -0.539397418816 4.27548709408 27.811128393 # OT
- 1196 258 1 0.417 0.217552908448 4.8613693707 27.811128393 # HT
- 1197 258 1 0.417 -1.29634774608 4.8613693707 27.811128393 # HT
- 1198 259 30 -0.834 -3.00260258118 4.27548709408 30.2743335554 # OT
- 1199 259 1 0.417 -2.24565225392 4.8613693707 30.2743335554 # HT
- 1200 259 1 0.417 -3.75955290845 4.8613693707 30.2743335554 # HT
- 1201 260 30 -0.834 -0.539397418816 6.73869225645 30.2743335554 # OT
- 1202 260 1 0.417 0.217552908448 7.32457453307 30.2743335554 # HT
- 1203 260 1 0.417 -1.29634774608 7.32457453307 30.2743335554 # HT
- 1204 261 30 -0.834 -0.539397418816 4.27548709408 32.7375387178 # OT
- 1205 261 1 0.417 0.217552908448 4.8613693707 32.7375387178 # HT
- 1206 261 1 0.417 -1.29634774608 4.8613693707 32.7375387178 # HT
- 1207 262 30 -0.834 -3.00260258118 6.73869225645 32.7375387178 # OT
- 1208 262 1 0.417 -2.24565225392 7.32457453307 32.7375387178 # HT
- 1209 262 1 0.417 -3.75955290845 7.32457453307 32.7375387178 # HT
- 1210 263 30 -0.834 -0.539397418816 9.20189741882 32.7375387178 # OT
- 1211 263 1 0.417 0.217552908448 9.78777969543 32.7375387178 # HT
- 1212 263 1 0.417 -1.29634774608 9.78777969543 32.7375387178 # HT
- 1213 264 30 -0.834 -0.539397418816 21.5179232307 -4.21053871777 # OT
- 1214 264 1 0.417 0.217552908448 22.1038055073 -4.21053871777 # HT
- 1215 264 1 0.417 -1.29634774608 22.1038055073 -4.21053871777 # HT
- 1216 265 30 -0.834 -3.00260258118 21.5179232307 -1.7473335554 # OT
- 1217 265 1 0.417 -2.24565225392 22.1038055073 -1.7473335554 # HT
- 1218 265 1 0.417 -3.75955290845 22.1038055073 -1.7473335554 # HT
- 1219 266 30 -0.834 -0.539397418816 21.5179232307 0.715871606972 # OT
- 1220 266 1 0.417 0.217552908448 22.1038055073 0.715871606972 # HT
- 1221 266 1 0.417 -1.29634774608 22.1038055073 0.715871606972 # HT
- 1222 267 30 -0.834 -0.539397418816 19.0547180683 3.17907676934 # OT
- 1223 267 1 0.417 0.217552908448 19.6406003449 3.17907676934 # HT
- 1224 267 1 0.417 -1.29634774608 19.6406003449 3.17907676934 # HT
- 1225 268 30 -0.834 -3.00260258118 21.5179232307 3.17907676934 # OT
- 1226 268 1 0.417 -2.24565225392 22.1038055073 3.17907676934 # HT
- 1227 268 1 0.417 -3.75955290845 22.1038055073 3.17907676934 # HT
- 1228 269 30 -0.834 -3.00260258118 19.0547180683 5.64228193171 # OT
- 1229 269 1 0.417 -2.24565225392 19.6406003449 5.64228193171 # HT
- 1230 269 1 0.417 -3.75955290845 19.6406003449 5.64228193171 # HT
- 1231 270 30 -0.834 -0.539397418816 21.5179232307 5.64228193171 # OT
- 1232 270 1 0.417 0.217552908448 22.1038055073 5.64228193171 # HT
- 1233 270 1 0.417 -1.29634774608 22.1038055073 5.64228193171 # HT
- 1234 271 30 -0.834 -0.539397418816 21.5179232307 15.4951025812 # OT
- 1235 271 1 0.417 0.217552908448 22.1038055073 15.4951025812 # HT
- 1236 271 1 0.417 -1.29634774608 22.1038055073 15.4951025812 # HT
- 1237 272 30 -0.834 -3.00260258118 21.5179232307 17.9583077436 # OT
- 1238 272 1 0.417 -2.24565225392 22.1038055073 17.9583077436 # HT
- 1239 272 1 0.417 -3.75955290845 22.1038055073 17.9583077436 # HT
- 1240 273 30 -0.834 -0.539397418816 21.5179232307 20.4215129059 # OT
- 1241 273 1 0.417 0.217552908448 22.1038055073 20.4215129059 # HT
- 1242 273 1 0.417 -1.29634774608 22.1038055073 20.4215129059 # HT
- 1243 274 30 -0.834 -0.539397418816 19.0547180683 22.8847180683 # OT
- 1244 274 1 0.417 0.217552908448 19.6406003449 22.8847180683 # HT
- 1245 274 1 0.417 -1.29634774608 19.6406003449 22.8847180683 # HT
- 1246 275 30 -0.834 -3.00260258118 21.5179232307 22.8847180683 # OT
- 1247 275 1 0.417 -2.24565225392 22.1038055073 22.8847180683 # HT
- 1248 275 1 0.417 -3.75955290845 22.1038055073 22.8847180683 # HT
- 1249 276 30 -0.834 -0.539397418816 21.5179232307 25.3479232307 # OT
- 1250 276 1 0.417 0.217552908448 22.1038055073 25.3479232307 # HT
- 1251 276 1 0.417 -1.29634774608 22.1038055073 25.3479232307 # HT
- 1252 277 30 -0.834 -0.539397418816 19.0547180683 27.811128393 # OT
- 1253 277 1 0.417 0.217552908448 19.6406003449 27.811128393 # HT
- 1254 277 1 0.417 -1.29634774608 19.6406003449 27.811128393 # HT
- 1255 278 30 -0.834 -3.00260258118 21.5179232307 27.811128393 # OT
- 1256 278 1 0.417 -2.24565225392 22.1038055073 27.811128393 # HT
- 1257 278 1 0.417 -3.75955290845 22.1038055073 27.811128393 # HT
- 1258 279 30 -0.834 -3.00260258118 19.0547180683 30.2743335554 # OT
- 1259 279 1 0.417 -2.24565225392 19.6406003449 30.2743335554 # HT
- 1260 279 1 0.417 -3.75955290845 19.6406003449 30.2743335554 # HT
- 1261 280 30 -0.834 -0.539397418816 21.5179232307 30.2743335554 # OT
- 1262 280 1 0.417 0.217552908448 22.1038055073 30.2743335554 # HT
- 1263 280 1 0.417 -1.29634774608 22.1038055073 30.2743335554 # HT
- 1264 281 38 1 -0.539397418816 19.0547180683 32.7375387178 # SOD
- 1265 282 30 -0.834 -3.00260258118 21.5179232307 32.7375387178 # OT
- 1266 282 1 0.417 -2.24565225392 22.1038055073 32.7375387178 # HT
- 1267 282 1 0.417 -3.75955290845 22.1038055073 32.7375387178 # HT
- 1268 283 30 -0.834 1.92380774355 -0.650923230659 -4.21053871777 # OT
- 1269 283 1 0.417 2.68075807082 -0.0650409540408 -4.21053871777 # HT
- 1270 283 1 0.417 1.16685741629 -0.0650409540408 -4.21053871777 # HT
- 1271 284 30 -0.834 1.92380774355 1.81228193171 3.17907676934 # OT
- 1272 284 1 0.417 2.68075807082 2.39816420833 3.17907676934 # HT
- 1273 284 1 0.417 1.16685741629 2.39816420833 3.17907676934 # HT
- 1274 285 30 -0.834 1.92380774355 -0.650923230659 5.64228193171 # OT
- 1275 285 1 0.417 2.68075807082 -0.0650409540408 5.64228193171 # HT
- 1276 285 1 0.417 1.16685741629 -0.0650409540408 5.64228193171 # HT
- 1277 286 30 -0.834 4.38701290592 1.81228193171 5.64228193171 # OT
- 1278 286 1 0.417 5.14396323319 2.39816420833 5.64228193171 # HT
- 1279 286 1 0.417 3.63006257866 2.39816420833 5.64228193171 # HT
- 1280 287 30 -0.834 4.38701290592 -0.650923230659 8.10548709408 # OT
- 1281 287 1 0.417 5.14396323319 -0.0650409540408 8.10548709408 # HT
- 1282 287 1 0.417 3.63006257866 -0.0650409540408 8.10548709408 # HT
- 1283 288 30 -0.834 1.92380774355 1.81228193171 8.10548709408 # OT
- 1284 288 1 0.417 2.68075807082 2.39816420833 8.10548709408 # HT
- 1285 288 1 0.417 1.16685741629 2.39816420833 8.10548709408 # HT
- 1286 289 30 -0.834 1.92380774355 -0.650923230659 10.5686922564 # OT
- 1287 289 1 0.417 2.68075807082 -0.0650409540408 10.5686922564 # HT
- 1288 289 1 0.417 1.16685741629 -0.0650409540408 10.5686922564 # HT
- 1289 290 30 -0.834 4.38701290592 1.81228193171 10.5686922564 # OT
- 1290 290 1 0.417 5.14396323319 2.39816420833 10.5686922564 # HT
- 1291 290 1 0.417 3.63006257866 2.39816420833 10.5686922564 # HT
- 1292 291 30 -0.834 4.38701290592 -0.650923230659 13.0318974188 # OT
- 1293 291 1 0.417 5.14396323319 -0.0650409540408 13.0318974188 # HT
- 1294 291 1 0.417 3.63006257866 -0.0650409540408 13.0318974188 # HT
- 1295 292 30 -0.834 1.92380774355 1.81228193171 13.0318974188 # OT
- 1296 292 1 0.417 2.68075807082 2.39816420833 13.0318974188 # HT
- 1297 292 1 0.417 1.16685741629 2.39816420833 13.0318974188 # HT
- 1298 293 30 -0.834 1.92380774355 -0.650923230659 15.4951025812 # OT
- 1299 293 1 0.417 2.68075807082 -0.0650409540408 15.4951025812 # HT
- 1300 293 1 0.417 1.16685741629 -0.0650409540408 15.4951025812 # HT
- 1301 294 30 -0.834 4.38701290592 1.81228193171 15.4951025812 # OT
- 1302 294 1 0.417 5.14396323319 2.39816420833 15.4951025812 # HT
- 1303 294 1 0.417 3.63006257866 2.39816420833 15.4951025812 # HT
- 1304 295 30 -0.834 4.38701290592 -0.650923230659 17.9583077436 # OT
- 1305 295 1 0.417 5.14396323319 -0.0650409540408 17.9583077436 # HT
- 1306 295 1 0.417 3.63006257866 -0.0650409540408 17.9583077436 # HT
- 1307 296 30 -0.834 1.92380774355 -0.650923230659 20.4215129059 # OT
- 1308 296 1 0.417 2.68075807082 -0.0650409540408 20.4215129059 # HT
- 1309 296 1 0.417 1.16685741629 -0.0650409540408 20.4215129059 # HT
- 1310 297 30 -0.834 4.38701290592 1.81228193171 20.4215129059 # OT
- 1311 297 1 0.417 5.14396323319 2.39816420833 20.4215129059 # HT
- 1312 297 1 0.417 3.63006257866 2.39816420833 20.4215129059 # HT
- 1313 298 30 -0.834 4.38701290592 -0.650923230659 22.8847180683 # OT
- 1314 298 1 0.417 5.14396323319 -0.0650409540408 22.8847180683 # HT
- 1315 298 1 0.417 3.63006257866 -0.0650409540408 22.8847180683 # HT
- 1316 299 30 -0.834 1.92380774355 1.81228193171 22.8847180683 # OT
- 1317 299 1 0.417 2.68075807082 2.39816420833 22.8847180683 # HT
- 1318 299 1 0.417 1.16685741629 2.39816420833 22.8847180683 # HT
- 1319 300 30 -0.834 1.92380774355 -0.650923230659 25.3479232307 # OT
- 1320 300 1 0.417 2.68075807082 -0.0650409540408 25.3479232307 # HT
- 1321 300 1 0.417 1.16685741629 -0.0650409540408 25.3479232307 # HT
- 1322 301 30 -0.834 4.38701290592 1.81228193171 25.3479232307 # OT
- 1323 301 1 0.417 5.14396323319 2.39816420833 25.3479232307 # HT
- 1324 301 1 0.417 3.63006257866 2.39816420833 25.3479232307 # HT
- 1325 302 30 -0.834 4.38701290592 -0.650923230659 27.811128393 # OT
- 1326 302 1 0.417 5.14396323319 -0.0650409540408 27.811128393 # HT
- 1327 302 1 0.417 3.63006257866 -0.0650409540408 27.811128393 # HT
- 1328 303 30 -0.834 1.92380774355 1.81228193171 27.811128393 # OT
- 1329 303 1 0.417 2.68075807082 2.39816420833 27.811128393 # HT
- 1330 303 1 0.417 1.16685741629 2.39816420833 27.811128393 # HT
- 1331 304 30 -0.834 1.92380774355 -0.650923230659 30.2743335554 # OT
- 1332 304 1 0.417 2.68075807082 -0.0650409540408 30.2743335554 # HT
- 1333 304 1 0.417 1.16685741629 -0.0650409540408 30.2743335554 # HT
- 1334 305 38 1 4.38701290592 1.81228193171 30.2743335554 # SOD
- 1335 306 30 -0.834 4.38701290592 -0.650923230659 32.7375387178 # OT
- 1336 306 1 0.417 5.14396323319 -0.0650409540408 32.7375387178 # HT
- 1337 306 1 0.417 3.63006257866 -0.0650409540408 32.7375387178 # HT
- 1338 307 30 -0.834 1.92380774355 1.81228193171 32.7375387178 # OT
- 1339 307 1 0.417 2.68075807082 2.39816420833 32.7375387178 # HT
- 1340 307 1 0.417 1.16685741629 2.39816420833 32.7375387178 # HT
- 1341 308 30 -0.834 1.92380774355 4.27548709408 -4.21053871777 # OT
- 1342 308 1 0.417 2.68075807082 4.8613693707 -4.21053871777 # HT
- 1343 308 1 0.417 1.16685741629 4.8613693707 -4.21053871777 # HT
- 1344 309 30 -0.834 4.38701290592 6.73869225645 -4.21053871777 # OT
- 1345 309 1 0.417 5.14396323319 7.32457453307 -4.21053871777 # HT
- 1346 309 1 0.417 3.63006257866 7.32457453307 -4.21053871777 # HT
- 1347 310 30 -0.834 4.38701290592 4.27548709408 8.10548709408 # OT
- 1348 310 1 0.417 5.14396323319 4.8613693707 8.10548709408 # HT
- 1349 310 1 0.417 3.63006257866 4.8613693707 8.10548709408 # HT
- 1350 311 38 1 1.92380774355 6.73869225645 8.10548709408 # SOD
- 1351 312 30 -0.834 1.92380774355 4.27548709408 10.5686922564 # OT
- 1352 312 1 0.417 2.68075807082 4.8613693707 10.5686922564 # HT
- 1353 312 1 0.417 1.16685741629 4.8613693707 10.5686922564 # HT
- 1354 313 30 -0.834 4.38701290592 6.73869225645 10.5686922564 # OT
- 1355 313 1 0.417 5.14396323319 7.32457453307 10.5686922564 # HT
- 1356 313 1 0.417 3.63006257866 7.32457453307 10.5686922564 # HT
- 1357 314 30 -0.834 4.38701290592 4.27548709408 13.0318974188 # OT
- 1358 314 1 0.417 5.14396323319 4.8613693707 13.0318974188 # HT
- 1359 314 1 0.417 3.63006257866 4.8613693707 13.0318974188 # HT
- 1360 315 30 -0.834 1.92380774355 6.73869225645 13.0318974188 # OT
- 1361 315 1 0.417 2.68075807082 7.32457453307 13.0318974188 # HT
- 1362 315 1 0.417 1.16685741629 7.32457453307 13.0318974188 # HT
- 1363 316 30 -0.834 1.92380774355 4.27548709408 15.4951025812 # OT
- 1364 316 1 0.417 2.68075807082 4.8613693707 15.4951025812 # HT
- 1365 316 1 0.417 1.16685741629 4.8613693707 15.4951025812 # HT
- 1366 317 30 -0.834 4.38701290592 6.73869225645 15.4951025812 # OT
- 1367 317 1 0.417 5.14396323319 7.32457453307 15.4951025812 # HT
- 1368 317 1 0.417 3.63006257866 7.32457453307 15.4951025812 # HT
- 1369 318 30 -0.834 4.38701290592 4.27548709408 17.9583077436 # OT
- 1370 318 1 0.417 5.14396323319 4.8613693707 17.9583077436 # HT
- 1371 318 1 0.417 3.63006257866 4.8613693707 17.9583077436 # HT
- 1372 319 30 -0.834 4.38701290592 6.73869225645 20.4215129059 # OT
- 1373 319 1 0.417 5.14396323319 7.32457453307 20.4215129059 # HT
- 1374 319 1 0.417 3.63006257866 7.32457453307 20.4215129059 # HT
- 1375 320 30 -0.834 4.38701290592 4.27548709408 22.8847180683 # OT
- 1376 320 1 0.417 5.14396323319 4.8613693707 22.8847180683 # HT
- 1377 320 1 0.417 3.63006257866 4.8613693707 22.8847180683 # HT
- 1378 321 30 -0.834 1.92380774355 4.27548709408 25.3479232307 # OT
- 1379 321 1 0.417 2.68075807082 4.8613693707 25.3479232307 # HT
- 1380 321 1 0.417 1.16685741629 4.8613693707 25.3479232307 # HT
- 1381 322 30 -0.834 4.38701290592 6.73869225645 25.3479232307 # OT
- 1382 322 1 0.417 5.14396323319 7.32457453307 25.3479232307 # HT
- 1383 322 1 0.417 3.63006257866 7.32457453307 25.3479232307 # HT
- 1384 323 38 1 4.38701290592 4.27548709408 27.811128393 # SOD
- 1385 324 38 1 1.92380774355 6.73869225645 27.811128393 # SOD
- 1386 325 30 -0.834 1.92380774355 4.27548709408 30.2743335554 # OT
- 1387 325 1 0.417 2.68075807082 4.8613693707 30.2743335554 # HT
- 1388 325 1 0.417 1.16685741629 4.8613693707 30.2743335554 # HT
- 1389 326 30 -0.834 4.38701290592 6.73869225645 30.2743335554 # OT
- 1390 326 1 0.417 5.14396323319 7.32457453307 30.2743335554 # HT
- 1391 326 1 0.417 3.63006257866 7.32457453307 30.2743335554 # HT
- 1392 327 30 -0.834 4.38701290592 4.27548709408 32.7375387178 # OT
- 1393 327 1 0.417 5.14396323319 4.8613693707 32.7375387178 # HT
- 1394 327 1 0.417 3.63006257866 4.8613693707 32.7375387178 # HT
- 1395 328 30 -0.834 1.92380774355 6.73869225645 32.7375387178 # OT
- 1396 328 1 0.417 2.68075807082 7.32457453307 32.7375387178 # HT
- 1397 328 1 0.417 1.16685741629 7.32457453307 32.7375387178 # HT
- 1398 329 30 -0.834 1.92380774355 9.20189741882 -4.21053871777 # OT
- 1399 329 1 0.417 2.68075807082 9.78777969543 -4.21053871777 # HT
- 1400 329 1 0.417 1.16685741629 9.78777969543 -4.21053871777 # HT
- 1401 330 30 -0.834 4.38701290592 11.6651025812 -4.21053871777 # OT
- 1402 330 1 0.417 5.14396323319 12.2509848578 -4.21053871777 # HT
- 1403 330 1 0.417 3.63006257866 12.2509848578 -4.21053871777 # HT
- 1404 331 30 -0.834 4.38701290592 9.20189741882 13.0318974188 # OT
- 1405 331 1 0.417 5.14396323319 9.78777969543 13.0318974188 # HT
- 1406 331 1 0.417 3.63006257866 9.78777969543 13.0318974188 # HT
- 1407 332 30 -0.834 4.38701290592 11.6651025812 15.4951025812 # OT
- 1408 332 1 0.417 5.14396323319 12.2509848578 15.4951025812 # HT
- 1409 332 1 0.417 3.63006257866 12.2509848578 15.4951025812 # HT
- 1410 333 30 -0.834 4.38701290592 9.20189741882 17.9583077436 # OT
- 1411 333 1 0.417 5.14396323319 9.78777969543 17.9583077436 # HT
- 1412 333 1 0.417 3.63006257866 9.78777969543 17.9583077436 # HT
- 1413 334 30 -0.834 1.92380774355 11.6651025812 17.9583077436 # OT
- 1414 334 1 0.417 2.68075807082 12.2509848578 17.9583077436 # HT
- 1415 334 1 0.417 1.16685741629 12.2509848578 17.9583077436 # HT
- 1416 335 30 -0.834 4.38701290592 11.6651025812 20.4215129059 # OT
- 1417 335 1 0.417 5.14396323319 12.2509848578 20.4215129059 # HT
- 1418 335 1 0.417 3.63006257866 12.2509848578 20.4215129059 # HT
- 1419 336 30 -0.834 4.38701290592 9.20189741882 22.8847180683 # OT
- 1420 336 1 0.417 5.14396323319 9.78777969543 22.8847180683 # HT
- 1421 336 1 0.417 3.63006257866 9.78777969543 22.8847180683 # HT
- 1422 337 30 -0.834 1.92380774355 11.6651025812 22.8847180683 # OT
- 1423 337 1 0.417 2.68075807082 12.2509848578 22.8847180683 # HT
- 1424 337 1 0.417 1.16685741629 12.2509848578 22.8847180683 # HT
- 1425 338 30 -0.834 4.38701290592 11.6651025812 25.3479232307 # OT
- 1426 338 1 0.417 5.14396323319 12.2509848578 25.3479232307 # HT
- 1427 338 1 0.417 3.63006257866 12.2509848578 25.3479232307 # HT
- 1428 339 38 1 4.38701290592 9.20189741882 27.811128393 # SOD
- 1429 340 38 1 1.92380774355 9.20189741882 30.2743335554 # SOD
- 1430 341 30 -0.834 4.38701290592 11.6651025812 30.2743335554 # OT
- 1431 341 1 0.417 5.14396323319 12.2509848578 30.2743335554 # HT
- 1432 341 1 0.417 3.63006257866 12.2509848578 30.2743335554 # HT
- 1433 342 30 -0.834 4.38701290592 9.20189741882 32.7375387178 # OT
- 1434 342 1 0.417 5.14396323319 9.78777969543 32.7375387178 # HT
- 1435 342 1 0.417 3.63006257866 9.78777969543 32.7375387178 # HT
- 1436 343 30 -0.834 1.92380774355 11.6651025812 32.7375387178 # OT
- 1437 343 1 0.417 2.68075807082 12.2509848578 32.7375387178 # HT
- 1438 343 1 0.417 1.16685741629 12.2509848578 32.7375387178 # HT
- 1439 344 30 -0.834 4.38701290592 16.5915129059 -4.21053871777 # OT
- 1440 344 1 0.417 5.14396323319 17.1773951825 -4.21053871777 # HT
- 1441 344 1 0.417 3.63006257866 17.1773951825 -4.21053871777 # HT
- 1442 345 30 -0.834 4.38701290592 14.1283077436 -1.7473335554 # OT
- 1443 345 1 0.417 5.14396323319 14.7141900202 -1.7473335554 # HT
- 1444 345 1 0.417 3.63006257866 14.7141900202 -1.7473335554 # HT
- 1445 346 30 -0.834 4.38701290592 16.5915129059 0.715871606972 # OT
- 1446 346 1 0.417 5.14396323319 17.1773951825 0.715871606972 # HT
- 1447 346 1 0.417 3.63006257866 17.1773951825 0.715871606972 # HT
- 1448 347 30 -0.834 1.92380774355 16.5915129059 3.17907676934 # OT
- 1449 347 1 0.417 2.68075807082 17.1773951825 3.17907676934 # HT
- 1450 347 1 0.417 1.16685741629 17.1773951825 3.17907676934 # HT
- 1451 348 30 -0.834 4.38701290592 16.5915129059 15.4951025812 # OT
- 1452 348 1 0.417 5.14396323319 17.1773951825 15.4951025812 # HT
- 1453 348 1 0.417 3.63006257866 17.1773951825 15.4951025812 # HT
- 1454 349 30 -0.834 4.38701290592 14.1283077436 17.9583077436 # OT
- 1455 349 1 0.417 5.14396323319 14.7141900202 17.9583077436 # HT
- 1456 349 1 0.417 3.63006257866 14.7141900202 17.9583077436 # HT
- 1457 350 30 -0.834 1.92380774355 16.5915129059 17.9583077436 # OT
- 1458 350 1 0.417 2.68075807082 17.1773951825 17.9583077436 # HT
- 1459 350 1 0.417 1.16685741629 17.1773951825 17.9583077436 # HT
- 1460 351 30 -0.834 1.92380774355 14.1283077436 20.4215129059 # OT
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- 1464 352 1 0.417 5.14396323319 17.1773951825 20.4215129059 # HT
- 1465 352 1 0.417 3.63006257866 17.1773951825 20.4215129059 # HT
- 1466 353 30 -0.834 4.38701290592 14.1283077436 22.8847180683 # OT
- 1467 353 1 0.417 5.14396323319 14.7141900202 22.8847180683 # HT
- 1468 353 1 0.417 3.63006257866 14.7141900202 22.8847180683 # HT
- 1469 354 30 -0.834 1.92380774355 16.5915129059 22.8847180683 # OT
- 1470 354 1 0.417 2.68075807082 17.1773951825 22.8847180683 # HT
- 1471 354 1 0.417 1.16685741629 17.1773951825 22.8847180683 # HT
- 1472 355 30 -0.834 4.38701290592 16.5915129059 25.3479232307 # OT
- 1473 355 1 0.417 5.14396323319 17.1773951825 25.3479232307 # HT
- 1474 355 1 0.417 3.63006257866 17.1773951825 25.3479232307 # HT
- 1475 356 30 -0.834 4.38701290592 14.1283077436 27.811128393 # OT
- 1476 356 1 0.417 5.14396323319 14.7141900202 27.811128393 # HT
- 1477 356 1 0.417 3.63006257866 14.7141900202 27.811128393 # HT
- 1478 357 30 -0.834 1.92380774355 16.5915129059 27.811128393 # OT
- 1479 357 1 0.417 2.68075807082 17.1773951825 27.811128393 # HT
- 1480 357 1 0.417 1.16685741629 17.1773951825 27.811128393 # HT
- 1481 358 30 -0.834 1.92380774355 14.1283077436 30.2743335554 # OT
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- 1483 358 1 0.417 1.16685741629 14.7141900202 30.2743335554 # HT
- 1484 359 30 -0.834 4.38701290592 16.5915129059 30.2743335554 # OT
- 1485 359 1 0.417 5.14396323319 17.1773951825 30.2743335554 # HT
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- 1487 360 30 -0.834 4.38701290592 14.1283077436 32.7375387178 # OT
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- 1489 360 1 0.417 3.63006257866 14.7141900202 32.7375387178 # HT
- 1490 361 30 -0.834 1.92380774355 16.5915129059 32.7375387178 # OT
- 1491 361 1 0.417 2.68075807082 17.1773951825 32.7375387178 # HT
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- 1493 362 30 -0.834 4.38701290592 21.5179232307 -4.21053871777 # OT
- 1494 362 1 0.417 5.14396323319 22.1038055073 -4.21053871777 # HT
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- 1496 363 30 -0.834 4.38701290592 19.0547180683 -1.7473335554 # OT
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- 1498 363 1 0.417 3.63006257866 19.6406003449 -1.7473335554 # HT
- 1499 364 30 -0.834 1.92380774355 21.5179232307 -1.7473335554 # OT
- 1500 364 1 0.417 2.68075807082 22.1038055073 -1.7473335554 # HT
- 1501 364 1 0.417 1.16685741629 22.1038055073 -1.7473335554 # HT
- 1502 365 30 -0.834 1.92380774355 19.0547180683 0.715871606972 # OT
- 1503 365 1 0.417 2.68075807082 19.6406003449 0.715871606972 # HT
- 1504 365 1 0.417 1.16685741629 19.6406003449 0.715871606972 # HT
- 1505 366 30 -0.834 4.38701290592 21.5179232307 0.715871606972 # OT
- 1506 366 1 0.417 5.14396323319 22.1038055073 0.715871606972 # HT
- 1507 366 1 0.417 3.63006257866 22.1038055073 0.715871606972 # HT
- 1508 367 30 -0.834 4.38701290592 19.0547180683 3.17907676934 # OT
- 1509 367 1 0.417 5.14396323319 19.6406003449 3.17907676934 # HT
- 1510 367 1 0.417 3.63006257866 19.6406003449 3.17907676934 # HT
- 1511 368 30 -0.834 1.92380774355 21.5179232307 3.17907676934 # OT
- 1512 368 1 0.417 2.68075807082 22.1038055073 3.17907676934 # HT
- 1513 368 1 0.417 1.16685741629 22.1038055073 3.17907676934 # HT
- 1514 369 30 -0.834 4.38701290592 21.5179232307 5.64228193171 # OT
- 1515 369 1 0.417 5.14396323319 22.1038055073 5.64228193171 # HT
- 1516 369 1 0.417 3.63006257866 22.1038055073 5.64228193171 # HT
- 1517 370 30 -0.834 4.38701290592 21.5179232307 10.5686922564 # OT
- 1518 370 1 0.417 5.14396323319 22.1038055073 10.5686922564 # HT
- 1519 370 1 0.417 3.63006257866 22.1038055073 10.5686922564 # HT
- 1520 371 30 -0.834 4.38701290592 19.0547180683 13.0318974188 # OT
- 1521 371 1 0.417 5.14396323319 19.6406003449 13.0318974188 # HT
- 1522 371 1 0.417 3.63006257866 19.6406003449 13.0318974188 # HT
- 1523 372 38 1 1.92380774355 19.0547180683 15.4951025812 # SOD
- 1524 373 30 -0.834 4.38701290592 21.5179232307 15.4951025812 # OT
- 1525 373 1 0.417 5.14396323319 22.1038055073 15.4951025812 # HT
- 1526 373 1 0.417 3.63006257866 22.1038055073 15.4951025812 # HT
- 1527 374 30 -0.834 4.38701290592 19.0547180683 17.9583077436 # OT
- 1528 374 1 0.417 5.14396323319 19.6406003449 17.9583077436 # HT
- 1529 374 1 0.417 3.63006257866 19.6406003449 17.9583077436 # HT
- 1530 375 30 -0.834 1.92380774355 21.5179232307 17.9583077436 # OT
- 1531 375 1 0.417 2.68075807082 22.1038055073 17.9583077436 # HT
- 1532 375 1 0.417 1.16685741629 22.1038055073 17.9583077436 # HT
- 1533 376 30 -0.834 1.92380774355 19.0547180683 20.4215129059 # OT
- 1534 376 1 0.417 2.68075807082 19.6406003449 20.4215129059 # HT
- 1535 376 1 0.417 1.16685741629 19.6406003449 20.4215129059 # HT
- 1536 377 30 -0.834 4.38701290592 21.5179232307 20.4215129059 # OT
- 1537 377 1 0.417 5.14396323319 22.1038055073 20.4215129059 # HT
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- 1539 378 30 -0.834 4.38701290592 19.0547180683 22.8847180683 # OT
- 1540 378 1 0.417 5.14396323319 19.6406003449 22.8847180683 # HT
- 1541 378 1 0.417 3.63006257866 19.6406003449 22.8847180683 # HT
- 1542 379 30 -0.834 1.92380774355 21.5179232307 22.8847180683 # OT
- 1543 379 1 0.417 2.68075807082 22.1038055073 22.8847180683 # HT
- 1544 379 1 0.417 1.16685741629 22.1038055073 22.8847180683 # HT
- 1545 380 30 -0.834 1.92380774355 19.0547180683 25.3479232307 # OT
- 1546 380 1 0.417 2.68075807082 19.6406003449 25.3479232307 # HT
- 1547 380 1 0.417 1.16685741629 19.6406003449 25.3479232307 # HT
- 1548 381 30 -0.834 4.38701290592 21.5179232307 25.3479232307 # OT
- 1549 381 1 0.417 5.14396323319 22.1038055073 25.3479232307 # HT
- 1550 381 1 0.417 3.63006257866 22.1038055073 25.3479232307 # HT
- 1551 382 30 -0.834 4.38701290592 19.0547180683 27.811128393 # OT
- 1552 382 1 0.417 5.14396323319 19.6406003449 27.811128393 # HT
- 1553 382 1 0.417 3.63006257866 19.6406003449 27.811128393 # HT
- 1554 383 30 -0.834 1.92380774355 21.5179232307 27.811128393 # OT
- 1555 383 1 0.417 2.68075807082 22.1038055073 27.811128393 # HT
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- 1557 384 30 -0.834 1.92380774355 19.0547180683 30.2743335554 # OT
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- 1566 387 30 -0.834 1.92380774355 21.5179232307 32.7375387178 # OT
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- 1571 388 1 0.417 6.09326774103 -0.0650409540408 -4.21053871777 # HT
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- 1573 389 1 0.417 10.0703735579 2.39816420833 -4.21053871777 # HT
- 1574 389 1 0.417 8.5564729034 2.39816420833 -4.21053871777 # HT
- 1575 390 30 -0.834 9.31342323066 -0.650923230659 -1.7473335554 # OT
- 1576 390 1 0.417 10.0703735579 -0.0650409540408 -1.7473335554 # HT
- 1577 390 1 0.417 8.5564729034 -0.0650409540408 -1.7473335554 # HT
- 1578 391 30 -0.834 9.31342323066 1.81228193171 0.715871606972 # OT
- 1579 391 1 0.417 10.0703735579 2.39816420833 0.715871606972 # HT
- 1580 391 1 0.417 8.5564729034 2.39816420833 0.715871606972 # HT
- 1581 392 30 -0.834 9.31342323066 -0.650923230659 3.17907676934 # OT
- 1582 392 1 0.417 10.0703735579 -0.0650409540408 3.17907676934 # HT
- 1583 392 1 0.417 8.5564729034 -0.0650409540408 3.17907676934 # HT
- 1584 393 30 -0.834 6.85021806829 -0.650923230659 5.64228193171 # OT
- 1585 393 1 0.417 7.60716839555 -0.0650409540408 5.64228193171 # HT
- 1586 393 1 0.417 6.09326774103 -0.0650409540408 5.64228193171 # HT
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@@ -1751,160 +1751,160 @@ Atoms # full
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@@ -1917,147 +1917,147 @@ Atoms # full
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- 1854 485 38 1 6.85021806829 14.1283077436 25.3479232307 # SOD
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- 1923 508 1 0.417 6.09326774103 19.6406003449 15.4951025812 # HT
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- 1926 509 1 0.417 8.5564729034 22.1038055073 15.4951025812 # HT
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+ 1912 503 38 1 6.85021806829 21.5179232307 8.10548709408 # SOD
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+ 1939 512 1 0.417 6.09326774103 19.6406003449 20.4215129059 # HT
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+ 1946 515 1 0.417 6.09326774103 22.1038055073 22.8847180683 # HT
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+ 1949 516 1 0.417 6.09326774103 19.6406003449 25.3479232307 # HT
+ 1950 517 30 -0.834 9.31342323066 21.5179232307 25.3479232307 # OT
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+ 1955 518 1 0.417 8.5564729034 19.6406003449 27.811128393 # HT
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1957 520 30 -0.834 6.85021806829 19.0547180683 30.2743335554 # OT
1958 520 1 0.417 7.60716839555 19.6406003449 30.2743335554 # HT
1959 520 1 0.417 6.09326774103 19.6406003449 30.2743335554 # HT
@@ -2731,18 +2731,18 @@ Bonds
594 57 567 569 # HT OT
595 57 570 571 # HT OT
596 57 570 572 # HT OT
- 597 57 574 575 # HT OT
- 598 57 574 576 # HT OT
- 599 57 577 578 # HT OT
- 600 57 577 579 # HT OT
- 601 57 580 581 # HT OT
- 602 57 580 582 # HT OT
- 603 57 583 584 # HT OT
- 604 57 583 585 # HT OT
- 605 57 586 587 # HT OT
- 606 57 586 588 # HT OT
- 607 57 589 590 # HT OT
- 608 57 589 591 # HT OT
+ 597 57 573 574 # HT OT
+ 598 57 573 575 # HT OT
+ 599 57 576 577 # HT OT
+ 600 57 576 578 # HT OT
+ 601 57 579 580 # HT OT
+ 602 57 579 581 # HT OT
+ 603 57 582 583 # HT OT
+ 604 57 582 584 # HT OT
+ 605 57 585 586 # HT OT
+ 606 57 585 587 # HT OT
+ 607 57 588 589 # HT OT
+ 608 57 588 590 # HT OT
609 57 592 593 # HT OT
610 57 592 594 # HT OT
611 57 595 596 # HT OT
@@ -2841,86 +2841,86 @@ Bonds
704 57 733 735 # HT OT
705 57 736 737 # HT OT
706 57 736 738 # HT OT
- 707 57 740 741 # HT OT
- 708 57 740 742 # HT OT
- 709 57 743 744 # HT OT
- 710 57 743 745 # HT OT
- 711 57 746 747 # HT OT
- 712 57 746 748 # HT OT
- 713 57 749 750 # HT OT
- 714 57 749 751 # HT OT
- 715 57 752 753 # HT OT
- 716 57 752 754 # HT OT
- 717 57 755 756 # HT OT
- 718 57 755 757 # HT OT
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@@ -3441,108 +3441,108 @@ Bonds
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1409 57 1804 1805 # HT OT
1410 57 1804 1806 # HT OT
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@@ -3551,98 +3551,98 @@ Bonds
1414 57 1810 1812 # HT OT
1415 57 1813 1814 # HT OT
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1509 57 1957 1958 # HT OT
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@@ -4804,12 +4804,12 @@ Angles
1029 93 565 564 566 # HT OT HT
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1038 93 593 592 594 # HT OT HT
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@@ -4859,46 +4859,46 @@ Angles
1084 93 731 730 732 # HT OT HT
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@@ -4913,231 +4913,231 @@ Angles
1138 93 895 894 896 # HT OT HT
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@@ -5159,107 +5159,107 @@ Angles
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1488 93 1958 1957 1959 # HT OT HT
1489 93 1961 1960 1962 # HT OT HT
1490 93 1964 1963 1965 # HT OT HT
diff --git a/tools/ch2lmp/example/1ac7.dump b/tools/ch2lmp/example/1ac7.dump
deleted file mode 100644
index 4e51ee51adbe4802a4180c56997bf2faa3621de9..0000000000000000000000000000000000000000
--- a/tools/ch2lmp/example/1ac7.dump
+++ /dev/null
@@ -1,5931 +0,0 @@
-ITEM: TIMESTEP
-0
-ITEM: NUMBER OF ATOMS
-1968
-ITEM: BOX BOUNDS
--14.087 10.545
--1.88253 22.7495
--5.44214 33.9691
-ITEM: ATOMS
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-1899 1 0.91927 0.973785 0.15625 0 0 0
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-1901 1 0.98073 0.873785 0.21875 0 0 0
-1902 1 0.91927 0.873785 0.21875 0 0 0
-1903 30 0.85 0.95 0.21875 0 0 0
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-1905 1 0.81927 0.973785 0.21875 0 0 0
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-1912 30 0.85 0.95 0.34375 0 0 0
-1913 1 0.88073 0.973785 0.34375 0 0 0
-1914 1 0.81927 0.973785 0.34375 0 0 0
-1915 38 0.85 0.85 0.40625 0 0 0
-1916 30 0.95 0.95 0.40625 0 0 0
-1917 1 0.98073 0.973785 0.40625 0 0 0
-1918 1 0.91927 0.973785 0.40625 0 0 0
-1919 30 0.95 0.85 0.46875 0 0 0
-1920 1 0.98073 0.873785 0.46875 0 0 0
-1921 1 0.91927 0.873785 0.46875 0 0 0
-1922 30 0.85 0.95 0.46875 0 0 0
-1923 1 0.88073 0.973785 0.46875 0 0 0
-1924 1 0.81927 0.973785 0.46875 0 0 0
-1925 30 0.85 0.85 0.53125 0 0 0
-1926 1 0.88073 0.873785 0.53125 0 0 0
-1927 1 0.81927 0.873785 0.53125 0 0 0
-1928 30 0.95 0.95 0.53125 0 0 0
-1929 1 0.98073 0.973785 0.53125 0 0 0
-1930 1 0.91927 0.973785 0.53125 0 0 0
-1931 30 0.95 0.85 0.59375 0 0 0
-1932 1 0.98073 0.873785 0.59375 0 0 0
-1933 1 0.91927 0.873785 0.59375 0 0 0
-1934 38 0.85 0.95 0.59375 0 0 0
-1935 30 0.85 0.85 0.65625 0 0 0
-1936 1 0.88073 0.873785 0.65625 0 0 0
-1937 1 0.81927 0.873785 0.65625 0 0 0
-1938 30 0.95 0.95 0.65625 0 0 0
-1939 1 0.98073 0.973785 0.65625 0 0 0
-1940 1 0.91927 0.973785 0.65625 0 0 0
-1941 30 0.95 0.85 0.71875 0 0 0
-1942 1 0.98073 0.873785 0.71875 0 0 0
-1943 1 0.91927 0.873785 0.71875 0 0 0
-1944 30 0.85 0.95 0.71875 0 0 0
-1945 1 0.88073 0.973785 0.71875 0 0 0
-1946 1 0.81927 0.973785 0.71875 0 0 0
-1947 30 0.85 0.85 0.78125 0 0 0
-1948 1 0.88073 0.873785 0.78125 0 0 0
-1949 1 0.81927 0.873785 0.78125 0 0 0
-1950 30 0.95 0.95 0.78125 0 0 0
-1951 1 0.98073 0.973785 0.78125 0 0 0
-1952 1 0.91927 0.973785 0.78125 0 0 0
-1953 30 0.95 0.85 0.84375 0 0 0
-1954 1 0.98073 0.873785 0.84375 0 0 0
-1955 1 0.91927 0.873785 0.84375 0 0 0
-1956 30 0.85 0.95 0.84375 0 0 0
-1957 1 0.88073 0.973785 0.84375 0 0 0
-1958 1 0.81927 0.973785 0.84375 0 0 0
-1959 30 0.85 0.85 0.90625 0 0 0
-1960 1 0.88073 0.873785 0.90625 0 0 0
-1961 1 0.81927 0.873785 0.90625 0 0 0
-1962 30 0.95 0.95 0.90625 0 0 0
-1963 1 0.98073 0.973785 0.90625 0 0 0
-1964 1 0.91927 0.973785 0.90625 0 0 0
-1965 38 0.95 0.85 0.96875 0 0 0
-1966 30 0.85 0.95 0.96875 0 0 0
-1967 1 0.88073 0.973785 0.96875 0 0 0
-1968 1 0.81927 0.973785 0.96875 0 0 0
-ITEM: TIMESTEP
-10
-ITEM: NUMBER OF ATOMS
-1968
-ITEM: BOX BOUNDS
--14.087 10.545
--1.88253 22.7495
--5.44214 33.9691
-ITEM: ATOMS
-1 37 0.724895 0.0980423 0.139628 0 0 0
-2 34 0.678181 0.086169 0.142677 0 0 0
-3 34 0.759409 0.0637863 0.144815 0 0 0
-4 33 0.73331 0.156405 0.128052 0 0 0
-5 19 0.776633 0.168808 0.105298 0 0 0
-6 7 0.761201 0.168643 0.0788097 0 0 0
-7 7 0.810297 0.138939 0.107166 0 0 0
-8 17 0.801232 0.224541 0.112064 0 0 0
-9 6 0.842428 0.227277 0.100715 0 0 0
-10 36 0.767903 0.267049 0.0970748 0 0 0
-11 18 0.749969 0.30385 0.123043 0 0 0
-12 6 0.773625 0.341917 0.119877 0 0 0
-13 22 0.691983 0.317796 0.11916 0 0 0
-14 15 0.615044 0.362053 0.113402 0 0 0
-15 29 0.601469 0.307281 0.112045 0 0 0
-16 14 0.648608 0.283717 0.11566 0 0 0
-17 4 0.654287 0.239833 0.115898 0 0 0
-18 27 0.610161 0.457422 0.113337 0 0 0
-19 14 0.664162 0.458358 0.117804 0 0 0
-20 4 0.682875 0.49832 0.119878 0 0 0
-21 27 0.697305 0.415783 0.119997 0 0 0
-22 15 0.670455 0.368938 0.117794 0 0 0
-23 11 0.584159 0.409659 0.111184 0 0 0
-24 21 0.530185 0.409422 0.106625 0 0 0
-25 2 0.510201 0.444747 0.10603 0 0 0
-26 2 0.510506 0.373978 0.105281 0 0 0
-27 18 0.766485 0.283013 0.158724 0 0 0
-28 6 0.793094 0.297915 0.137955 0 0 0
-29 35 0.764376 0.309162 0.176218 0 0 0
-30 5 0.733772 0.306853 0.19123 0 0 0
-31 17 0.804966 0.236234 0.150168 0 0 0
-32 6 0.797328 0.198351 0.164704 0 0 0
-33 33 0.858462 0.256682 0.158938 0 0 0
-34 37 0.871391 0.271552 0.198095 0 0 0
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-1856 1 0.881206 0.773063 0.719077 0 0 0
-1857 1 0.819789 0.774475 0.720231 0 0 0
-1858 30 0.850009 0.649967 0.781247 0 0 0
-1859 1 0.880595 0.673937 0.781153 0 0 0
-1860 1 0.819137 0.673566 0.781477 0 0 0
-1861 30 0.94982 0.74993 0.781339 0 0 0
-1862 1 0.980795 0.773315 0.780119 0 0 0
-1863 1 0.919345 0.774021 0.780699 0 0 0
-1864 30 0.949974 0.649959 0.843786 0 0 0
-1865 1 0.980821 0.673582 0.843308 0 0 0
-1866 1 0.919362 0.67389 0.843475 0 0 0
-1867 30 0.850038 0.749989 0.843777 0 0 0
-1868 1 0.880241 0.774434 0.843429 0 0 0
-1869 1 0.818795 0.773095 0.843575 0 0 0
-1870 30 0.85002 0.649969 0.906244 0 0 0
-1871 1 0.880425 0.67417 0.906176 0 0 0
-1872 1 0.81897 0.673336 0.906287 0 0 0
-1873 30 0.949995 0.750001 0.90636 0 0 0
-1874 1 0.980659 0.773798 0.905184 0 0 0
-1875 1 0.919199 0.773605 0.905024 0 0 0
-1876 30 0.950001 0.649956 0.968749 0 0 0
-1877 1 0.980706 0.673774 0.96881 0 0 0
-1878 1 0.919245 0.673708 0.968862 0 0 0
-1879 30 0.849986 0.749922 0.968691 0 0 0
-1880 1 0.879835 0.774788 0.969244 0 0 0
-1881 1 0.818415 0.77256 0.969277 0 0 0
-1882 30 0.850177 0.850039 0.0310326 0 0 0
-1883 1 0.879625 0.875124 0.0333418 0 0 0
-1884 1 0.818255 0.872072 0.0325113 0 0 0
-1885 30 0.950012 0.949959 0.0310868 0 0 0
-1886 1 0.980624 0.97384 0.0321182 0 0 0
-1887 1 0.919164 0.973521 0.0322313 0 0 0
-1888 30 0.949996 0.849992 0.0935138 0 0 0
-1889 1 0.98069 0.873613 0.0954953 0 0 0
-1890 1 0.919229 0.873526 0.0954603 0 0 0
-1891 30 0.850077 0.950003 0.0936044 0 0 0
-1892 1 0.880548 0.97405 0.0947503 0 0 0
-1893 1 0.819092 0.973356 0.0949482 0 0 0
-1894 30 0.850053 0.849984 0.156028 0 0 0
-1895 1 0.880378 0.87409 0.157945 0 0 0
-1896 1 0.818926 0.873071 0.157822 0 0 0
-1897 30 0.950031 0.950014 0.156076 0 0 0
-1898 1 0.980609 0.973875 0.157574 0 0 0
-1899 1 0.91915 0.973479 0.157593 0 0 0
-1900 30 0.94998 0.850025 0.218599 0 0 0
-1901 1 0.980666 0.873792 0.219787 0 0 0
-1902 1 0.919207 0.873634 0.2201 0 0 0
-1903 30 0.850064 0.950026 0.218539 0 0 0
-1904 1 0.880518 0.97399 0.220356 0 0 0
-1905 1 0.819061 0.97327 0.220379 0 0 0
-1906 30 0.950122 0.950044 0.281175 0 0 0
-1907 1 0.980056 0.974795 0.281935 0 0 0
-1908 1 0.918628 0.972775 0.281938 0 0 0
-1909 30 0.950026 0.85004 0.343885 0 0 0
-1910 1 0.980537 0.874089 0.343329 0 0 0
-1911 1 0.919106 0.873427 0.34222 0 0 0
-1912 30 0.850131 0.949996 0.343847 0 0 0
-1913 1 0.880026 0.974813 0.343414 0 0 0
-1914 1 0.818602 0.972702 0.343439 0 0 0
-1915 38 0.84981 0.850036 0.406052 0 0 0
-1916 30 0.949948 0.949992 0.406292 0 0 0
-1917 1 0.980923 0.973457 0.406236 0 0 0
-1918 1 0.919469 0.974087 0.40583 0 0 0
-1919 30 0.949882 0.850039 0.46879 0 0 0
-1920 1 0.98153 0.872585 0.468513 0 0 0
-1921 1 0.920118 0.875022 0.468624 0 0 0
-1922 30 0.85003 0.949962 0.468866 0 0 0
-1923 1 0.880482 0.97405 0.467871 0 0 0
-1924 1 0.819028 0.973306 0.467616 0 0 0
-1925 30 0.849995 0.850019 0.531575 0 0 0
-1926 1 0.880802 0.87327 0.528746 0 0 0
-1927 1 0.819343 0.873377 0.528454 0 0 0
-1928 30 0.949733 0.950056 0.53143 0 0 0
-1929 1 0.982009 0.971626 0.530334 0 0 0
-1930 1 0.920702 0.975674 0.52935 0 0 0
-1931 30 0.949839 0.849929 0.59387 0 0 0
-1932 1 0.982389 0.87107 0.592671 0 0 0
-1933 1 0.92113 0.876054 0.592718 0 0 0
-1934 38 0.850031 0.950311 0.593653 0 0 0
-1935 30 0.849921 0.849955 0.656115 0 0 0
-1936 1 0.88106 0.873127 0.657288 0 0 0
-1937 1 0.819609 0.874173 0.657484 0 0 0
-1938 30 0.949816 0.95004 0.656284 0 0 0
-1939 1 0.981715 0.97219 0.655423 0 0 0
-1940 1 0.920363 0.975387 0.656533 0 0 0
-1941 30 0.949945 0.850072 0.718921 0 0 0
-1942 1 0.980847 0.873346 0.716626 0 0 0
-1943 1 0.919433 0.874096 0.718047 0 0 0
-1944 30 0.850024 0.950004 0.718764 0 0 0
-1945 1 0.880544 0.974051 0.718377 0 0 0
-1946 1 0.819087 0.973519 0.71864 0 0 0
-1947 30 0.850055 0.850016 0.781281 0 0 0
-1948 1 0.880164 0.874565 0.780701 0 0 0
-1949 1 0.818726 0.873006 0.781095 0 0 0
-1950 30 0.950145 0.950052 0.78144 0 0 0
-1951 1 0.979966 0.974725 0.77927 0 0 0
-1952 1 0.918562 0.972614 0.780265 0 0 0
-1953 30 0.950012 0.849989 0.84376 0 0 0
-1954 1 0.979762 0.874985 0.84406 0 0 0
-1955 1 0.91836 0.872526 0.843379 0 0 0
-1956 30 0.850106 0.950012 0.843802 0 0 0
-1957 1 0.880018 0.974804 0.843287 0 0 0
-1958 1 0.818593 0.972737 0.843343 0 0 0
-1959 30 0.850165 0.850046 0.906324 0 0 0
-1960 1 0.879571 0.875404 0.905367 0 0 0
-1961 1 0.818206 0.872145 0.906004 0 0 0
-1962 30 0.95012 0.949994 0.906211 0 0 0
-1963 1 0.980067 0.974708 0.90719 0 0 0
-1964 1 0.918652 0.972795 0.906312 0 0 0
-1965 38 0.949963 0.850125 0.968823 0 0 0
-1966 30 0.850129 0.949985 0.968705 0 0 0
-1967 1 0.880152 0.974648 0.969144 0 0 0
-1968 1 0.818718 0.972862 0.968914 0 0 0
-ITEM: TIMESTEP
-20
-ITEM: NUMBER OF ATOMS
-1968
-ITEM: BOX BOUNDS
--14.087 10.545
--1.88253 22.7495
--5.44214 33.9691
-ITEM: ATOMS
-1 37 0.725485 0.103829 0.139159 0 0 0
-2 34 0.663842 0.0828544 0.143004 0 0 0
-3 34 0.771005 0.0550661 0.145595 0 0 0
-4 33 0.734214 0.156947 0.127724 0 0 0
-5 19 0.776957 0.168628 0.104816 0 0 0
-6 7 0.761306 0.167322 0.0783899 0 0 0
-7 7 0.813219 0.141882 0.106074 0 0 0
-8 17 0.801335 0.224051 0.112077 0 0 0
-9 6 0.842181 0.22888 0.100508 0 0 0
-10 36 0.765898 0.264947 0.0944526 0 0 0
-11 18 0.749513 0.307179 0.121923 0 0 0
-12 6 0.744239 0.343747 0.105754 0 0 0
-13 22 0.691702 0.317938 0.11921 0 0 0
-14 15 0.615312 0.362114 0.113526 0 0 0
-15 29 0.601378 0.307728 0.112041 0 0 0
-16 14 0.648878 0.282344 0.115685 0 0 0
-17 4 0.656781 0.238806 0.115921 0 0 0
-18 27 0.609579 0.457966 0.113085 0 0 0
-19 14 0.66394 0.458372 0.118048 0 0 0
-20 4 0.683086 0.498068 0.120531 0 0 0
-21 27 0.697208 0.415484 0.119686 0 0 0
-22 15 0.670821 0.369102 0.117918 0 0 0
-23 11 0.58425 0.409737 0.111299 0 0 0
-24 21 0.529867 0.409258 0.106389 0 0 0
-25 2 0.50986 0.44449 0.107997 0 0 0
-26 2 0.510346 0.373662 0.106338 0 0 0
-27 18 0.774839 0.284779 0.154273 0 0 0
-28 6 0.810115 0.312338 0.150824 0 0 0
-29 35 0.745552 0.306914 0.177714 0 0 0
-30 5 0.756421 0.326698 0.197571 0 0 0
-31 17 0.806613 0.236693 0.15203 0 0 0
-32 6 0.795528 0.199409 0.166301 0 0 0
-33 33 0.863495 0.252473 0.159175 0 0 0
-34 37 0.87225 0.271842 0.198396 0 0 0
-35 34 0.931052 0.268933 0.201881 0 0 0
-36 34 0.836917 0.236877 0.220065 0 0 0
-37 33 0.861305 0.334917 0.203769 0 0 0
-38 19 0.868652 0.372816 0.175422 0 0 0
-39 7 0.851143 0.362496 0.150256 0 0 0
-40 7 0.913131 0.37616 0.171237 0 0 0
-41 17 0.851737 0.429997 0.184941 0 0 0
-42 6 0.875394 0.46099 0.170769 0 0 0
-43 36 0.793111 0.437923 0.173782 0 0 0
-44 18 0.763364 0.460912 0.205397 0 0 0
-45 6 0.741904 0.490044 0.188567 0 0 0
-46 23 0.710339 0.433558 0.207724 0 0 0
-47 12 0.70281 0.380156 0.210854 0 0 0
-48 4 0.738435 0.368586 0.22558 0 0 0
-49 10 0.666114 0.467977 0.204863 0 0 0
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-51 24 0.616604 0.442932 0.204222 0 0 0
-52 3 0.586922 0.471165 0.203102 0 0 0
-53 9 0.606845 0.388246 0.20652 0 0 0
-54 31 0.559714 0.370341 0.205458 0 0 0
-55 13 0.655016 0.354162 0.210121 0 0 0
-56 20 0.649938 0.294556 0.211983 0 0 0
-57 8 0.62065 0.282086 0.231954 0 0 0
-58 8 0.688383 0.273833 0.219022 0 0 0
-59 8 0.636095 0.27688 0.187533 0 0 0
-60 18 0.805122 0.46 0.233883 0 0 0
-61 6 0.816287 0.503278 0.230095 0 0 0
-62 35 0.778526 0.461188 0.261934 0 0 0
-63 5 0.776285 0.48008 0.283193 0 0 0
-64 17 0.858637 0.44229 0.224959 0 0 0
-65 6 0.878138 0.406739 0.237305 0 0 0
-66 33 0.893976 0.490268 0.228742 0 0 0
-67 37 0.898085 0.512008 0.26773 0 0 0
-68 34 0.948923 0.539396 0.268552 0 0 0
-69 34 0.886841 0.464402 0.291316 0 0 0
-70 33 0.851043 0.557279 0.272581 0 0 0
-71 19 0.845265 0.600292 0.248732 0 0 0
-72 7 0.838857 0.585705 0.222359 0 0 0
-73 7 0.88272 0.625409 0.249232 0 0 0
-74 17 0.799949 0.639192 0.258113 0 0 0
-75 6 0.801853 0.677134 0.242917 0 0 0
-76 36 0.746488 0.612054 0.248328 0 0 0
-77 18 0.710105 0.618322 0.280267 0 0 0
-78 6 0.674749 0.631191 0.264721 0 0 0
-79 22 0.680228 0.568015 0.285022 0 0 0
-80 12 0.704043 0.519605 0.289934 0 0 0
-81 4 0.74467 0.530843 0.298351 0 0 0
-82 12 0.675718 0.472706 0.291626 0 0 0
-83 4 0.694494 0.433018 0.295078 0 0 0
-84 9 0.623952 0.571134 0.283188 0 0 0
-85 32 0.601719 0.616092 0.279868 0 0 0
-86 26 0.593699 0.525414 0.285714 0 0 0
-87 11 0.618298 0.477799 0.289215 0 0 0
-88 21 0.587403 0.432851 0.291613 0 0 0
-89 2 0.602846 0.395336 0.292554 0 0 0
-90 2 0.547312 0.438501 0.28974 0 0 0
-91 18 0.745857 0.643541 0.307624 0 0 0
-92 6 0.731051 0.685716 0.30385 0 0 0
-93 35 0.72299 0.630349 0.336478 0 0 0
-94 5 0.713906 0.6446 0.358427 0 0 0
-95 17 0.80049 0.655941 0.297857 0 0 0
-96 6 0.836467 0.63522 0.308873 0 0 0
-97 33 0.804472 0.71581 0.30018 0 0 0
-98 37 0.797556 0.738695 0.337729 0 0 0
-99 34 0.823587 0.79188 0.337752 0 0 0
-100 34 0.81749 0.697243 0.363052 0 0 0
-101 33 0.734538 0.752025 0.344589 0 0 0
-102 19 0.700382 0.767612 0.315903 0 0 0
-103 7 0.699539 0.740333 0.293459 0 0 0
-104 7 0.715241 0.807023 0.305818 0 0 0
-105 17 0.642602 0.778989 0.326784 0 0 0
-106 6 0.623073 0.810485 0.310715 0 0 0
-107 36 0.609808 0.727444 0.320701 0 0 0
-108 18 0.578957 0.716989 0.353767 0 0 0
-109 6 0.540985 0.707848 0.339668 0 0 0
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-112 4 0.657114 0.661395 0.371012 0 0 0
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-114 4 0.663671 0.552887 0.374754 0 0 0
-115 9 0.530802 0.63213 0.361411 0 0 0
-116 32 0.487967 0.658291 0.357278 0 0 0
-117 26 0.528997 0.577695 0.366672 0 0 0
-118 11 0.575137 0.550644 0.370899 0 0 0
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-121 2 0.536502 0.477823 0.376612 0 0 0
-122 18 0.59958 0.758982 0.378258 0 0 0
-123 6 0.565619 0.78775 0.37369 0 0 0
-124 35 0.588472 0.741058 0.407516 0 0 0
-125 5 0.572895 0.75191 0.42879 0 0 0
-126 17 0.638082 0.797314 0.36608 0 0 0
-127 6 0.679153 0.801666 0.377409 0 0 0
-128 33 0.611324 0.850704 0.367632 0 0 0
-129 37 0.59798 0.870319 0.405659 0 0 0
-130 34 0.595485 0.928292 0.403713 0 0 0
-131 34 0.638472 0.844131 0.42994 0 0 0
-132 33 0.537111 0.850659 0.415333 0 0 0
-133 19 0.493741 0.859554 0.392355 0 0 0
-134 7 0.503993 0.850579 0.365482 0 0 0
-135 7 0.482918 0.903288 0.393699 0 0 0
-136 17 0.442629 0.828308 0.401166 0 0 0
-137 6 0.409904 0.837607 0.382657 0 0 0
-138 36 0.454622 0.767794 0.397604 0 0 0
-139 18 0.432078 0.742224 0.431343 0 0 0
-140 6 0.414284 0.707846 0.416874 0 0 0
-141 23 0.47094 0.700677 0.442465 0 0 0
-142 12 0.523158 0.70942 0.449163 0 0 0
-143 4 0.52399 0.751932 0.456824 0 0 0
-144 10 0.45013 0.649274 0.445111 0 0 0
-145 31 0.401696 0.639084 0.441245 0 0 0
-146 24 0.486684 0.609313 0.452854 0 0 0
-147 3 0.464814 0.57469 0.454137 0 0 0
-148 9 0.54162 0.616059 0.457908 0 0 0
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-150 13 0.561104 0.671501 0.455562 0 0 0
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-152 8 0.636095 0.666617 0.48373 0 0 0
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-157 35 0.405604 0.779369 0.482882 0 0 0
-158 5 0.389188 0.760215 0.501449 0 0 0
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-161 33 0.363433 0.864287 0.434549 0 0 0
-162 37 0.340809 0.89507 0.464847 0 0 0
-163 34 0.300585 0.931781 0.448999 0 0 0
-164 34 0.385384 0.918993 0.485277 0 0 0
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-166 19 0.266132 0.820307 0.473219 0 0 0
-167 7 0.2781 0.80186 0.448606 0 0 0
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-170 6 0.207508 0.759424 0.489159 0 0 0
-171 36 0.287717 0.72834 0.491832 0 0 0
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-175 15 0.434462 0.651245 0.537163 0 0 0
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-193 6 0.25461 0.839345 0.535964 0 0 0
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-195 37 0.172442 0.811463 0.582077 0 0 0
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-1709 1 0.818745 0.368764 0.710747 0 0 0
-1710 30 0.850027 0.250026 0.781797 0 0 0
-1711 1 0.880544 0.272935 0.777204 0 0 0
-1712 1 0.819086 0.272325 0.777141 0 0 0
-1713 30 0.950196 0.349787 0.781574 0 0 0
-1714 1 0.982832 0.370578 0.779344 0 0 0
-1715 1 0.921595 0.375614 0.77845 0 0 0
-1716 30 0.949568 0.250233 0.844234 0 0 0
-1717 1 0.983209 0.26928 0.841772 0 0 0
-1718 1 0.922367 0.276614 0.838849 0 0 0
-1719 30 0.850023 0.349956 0.843623 0 0 0
-1720 1 0.880555 0.373219 0.847412 0 0 0
-1721 1 0.819097 0.37278 0.847198 0 0 0
-1722 38 0.849934 0.250995 0.906304 0 0 0
-1723 30 0.949672 0.34998 0.906088 0 0 0
-1724 1 0.982245 0.371094 0.907218 0 0 0
-1725 1 0.921001 0.375982 0.90825 0 0 0
-1726 30 0.949496 0.250329 0.968247 0 0 0
-1727 1 0.983087 0.26933 0.971092 0 0 0
-1728 1 0.922306 0.275853 0.975074 0 0 0
-1729 30 0.850035 0.349899 0.968067 0 0 0
-1730 1 0.880553 0.372702 0.972858 0 0 0
-1731 1 0.819096 0.372039 0.973015 0 0 0
-1732 30 0.849962 0.450078 0.0306496 0 0 0
-1733 1 0.880544 0.472883 0.0352737 0 0 0
-1734 1 0.819102 0.472054 0.0360556 0 0 0
-1735 30 0.950112 0.550032 0.0313604 0 0 0
-1736 1 0.98005 0.574395 0.028544 0 0 0
-1737 1 0.918628 0.572573 0.0293107 0 0 0
-1738 30 0.950314 0.450073 0.0931477 0 0 0
-1739 1 0.97885 0.475095 0.0983639 0 0 0
-1740 1 0.917696 0.469044 0.0989522 0 0 0
-1741 30 0.849975 0.550136 0.0929581 0 0 0
-1742 1 0.87747 0.5748 0.100505 0 0 0
-1743 1 0.816552 0.566747 0.0997208 0 0 0
-1744 30 0.950328 0.551097 0.155046 0 0 0
-1745 1 0.978673 0.568961 0.16735 0 0 0
-1746 1 0.917633 0.561992 0.16627 0 0 0
-1747 30 0.849878 0.450023 0.406475 0 0 0
-1748 1 0.882813 0.470146 0.403645 0 0 0
-1749 1 0.821702 0.476578 0.404399 0 0 0
-1750 30 0.949578 0.550205 0.4069 0 0 0
-1751 1 0.983046 0.567734 0.401215 0 0 0
-1752 1 0.922106 0.575582 0.400306 0 0 0
-1753 30 0.949901 0.450068 0.469078 0 0 0
-1754 1 0.981993 0.471192 0.465436 0 0 0
-1755 1 0.920666 0.475165 0.465919 0 0 0
-1756 30 0.849865 0.550045 0.469099 0 0 0
-1757 1 0.882287 0.570627 0.465387 0 0 0
-1758 1 0.821022 0.575503 0.465671 0 0 0
-1759 30 0.849946 0.449993 0.531488 0 0 0
-1760 1 0.881091 0.472818 0.528754 0 0 0
-1761 1 0.819664 0.474175 0.52969 0 0 0
-1762 30 0.949864 0.550087 0.531741 0 0 0
-1763 1 0.981994 0.570627 0.52707 0 0 0
-1764 1 0.920661 0.57459 0.527026 0 0 0
-1765 30 0.949934 0.450039 0.594162 0 0 0
-1766 1 0.981356 0.47207 0.590337 0 0 0
-1767 1 0.919931 0.474093 0.590667 0 0 0
-1768 30 0.85005 0.549865 0.594113 0 0 0
-1769 1 0.880762 0.573016 0.590642 0 0 0
-1770 1 0.819302 0.573018 0.590768 0 0 0
-1771 30 0.850092 0.450074 0.656763 0 0 0
-1772 1 0.879946 0.473956 0.652414 0 0 0
-1773 1 0.818526 0.47186 0.652857 0 0 0
-1774 30 0.949884 0.549866 0.656481 0 0 0
-1775 1 0.981604 0.572272 0.655613 0 0 0
-1776 1 0.920207 0.574823 0.654884 0 0 0
-1777 30 0.949493 0.450314 0.719383 0 0 0
-1778 1 0.98286 0.469295 0.715608 0 0 0
-1779 1 0.921904 0.475348 0.712474 0 0 0
-1780 30 0.850144 0.549749 0.71913 0 0 0
-1781 1 0.88035 0.573969 0.717045 0 0 0
-1782 1 0.818907 0.572724 0.717538 0 0 0
-1783 38 0.849792 0.45105 0.781029 0 0 0
-1784 30 0.949642 0.549869 0.781462 0 0 0
-1785 1 0.982112 0.570686 0.778499 0 0 0
-1786 1 0.920913 0.575911 0.77986 0 0 0
-1787 30 0.949494 0.450185 0.843457 0 0 0
-1788 1 0.983258 0.469352 0.844497 0 0 0
-1789 1 0.922528 0.477353 0.847641 0 0 0
-1790 30 0.850028 0.549761 0.843527 0 0 0
-1791 1 0.880155 0.574259 0.844485 0 0 0
-1792 1 0.818713 0.572719 0.844497 0 0 0
-1793 30 0.850008 0.449991 0.905914 0 0 0
-1794 1 0.880615 0.473553 0.908571 0 0 0
-1795 1 0.819156 0.473224 0.9086 0 0 0
-1796 30 0.949898 0.549919 0.906158 0 0 0
-1797 1 0.981247 0.572879 0.906454 0 0 0
-1798 1 0.919812 0.574481 0.90697 0 0 0
-1799 30 0.949971 0.449958 0.968498 0 0 0
-1800 1 0.980834 0.473451 0.969979 0 0 0
-1801 1 0.91939 0.473636 0.970856 0 0 0
-1802 30 0.850038 0.549971 0.968532 0 0 0
-1803 1 0.88007 0.574553 0.969765 0 0 0
-1804 1 0.818651 0.57266 0.970519 0 0 0
-1805 30 0.850469 0.650145 0.0310968 0 0 0
-1806 1 0.876726 0.678791 0.0311918 0 0 0
-1807 1 0.816384 0.668144 0.0341828 0 0 0
-1808 30 0.950031 0.750319 0.0305684 0 0 0
-1809 1 0.98051 0.770107 0.0391735 0 0 0
-1810 1 0.919053 0.769473 0.0390373 0 0 0
-1811 38 0.949786 0.650807 0.0943902 0 0 0
-1812 30 0.850468 0.750198 0.0930192 0 0 0
-1813 1 0.877677 0.775412 0.100253 0 0 0
-1814 1 0.816815 0.767078 0.0990346 0 0 0
-1815 30 0.850782 0.650733 0.155262 0 0 0
-1816 1 0.876172 0.675019 0.165637 0 0 0
-1817 1 0.815952 0.664254 0.161939 0 0 0
-1818 30 0.949783 0.750281 0.155116 0 0 0
-1819 1 0.98146 0.767292 0.16433 0 0 0
-1820 1 0.920106 0.770889 0.164057 0 0 0
-1821 30 0.949976 0.749959 0.281223 0 0 0
-1822 1 0.980785 0.773638 0.280967 0 0 0
-1823 1 0.919367 0.773828 0.282386 0 0 0
-1824 30 0.949897 0.650092 0.344254 0 0 0
-1825 1 0.980919 0.672454 0.339941 0 0 0
-1826 1 0.919488 0.673672 0.340867 0 0 0
-1827 30 0.950457 0.749968 0.406926 0 0 0
-1828 1 0.981422 0.772122 0.402065 0 0 0
-1829 1 0.920113 0.771089 0.399447 0 0 0
-1830 30 0.949733 0.650221 0.469414 0 0 0
-1831 1 0.982198 0.669655 0.46388 0 0 0
-1832 1 0.920919 0.67392 0.46262 0 0 0
-1833 30 0.850144 0.750109 0.469381 0 0 0
-1834 1 0.879911 0.774527 0.466085 0 0 0
-1835 1 0.81853 0.771708 0.465232 0 0 0
-1836 30 0.849838 0.650865 0.532224 0 0 0
-1837 1 0.881442 0.666832 0.522217 0 0 0
-1838 1 0.820027 0.668804 0.521407 0 0 0
-1839 30 0.949372 0.750361 0.531976 0 0 0
-1840 1 0.984072 0.766961 0.528529 0 0 0
-1841 1 0.923856 0.776452 0.523631 0 0 0
-1842 30 0.950115 0.649783 0.594105 0 0 0
-1843 1 0.983457 0.669378 0.59173 0 0 0
-1844 1 0.922442 0.676327 0.590167 0 0 0
-1845 38 0.850724 0.750607 0.593092 0 0 0
-1846 30 0.850315 0.649912 0.655877 0 0 0
-1847 1 0.882484 0.670491 0.660372 0 0 0
-1848 1 0.821147 0.674065 0.661324 0 0 0
-1849 30 0.949136 0.750302 0.656146 0 0 0
-1850 1 0.985062 0.764919 0.654642 0 0 0
-1851 1 0.926222 0.781408 0.658763 0 0 0
-1852 30 0.949426 0.64989 0.718845 0 0 0
-1853 1 0.983255 0.668869 0.71738 0 0 0
-1854 1 0.92251 0.677919 0.718852 0 0 0
-1855 30 0.849585 0.750258 0.718269 0 0 0
-1856 1 0.882523 0.770716 0.719889 0 0 0
-1857 1 0.821641 0.775541 0.724199 0 0 0
-1858 30 0.850011 0.649885 0.781221 0 0 0
-1859 1 0.88034 0.674178 0.781016 0 0 0
-1860 1 0.818923 0.673136 0.782308 0 0 0
-1861 30 0.949304 0.749793 0.781589 0 0 0
-1862 1 0.98078 0.771215 0.776729 0 0 0
-1863 1 0.919539 0.774494 0.77925 0 0 0
-1864 30 0.949905 0.649858 0.843879 0 0 0
-1865 1 0.981056 0.672919 0.842122 0 0 0
-1866 1 0.919617 0.674139 0.842774 0 0 0
-1867 30 0.850132 0.749971 0.843841 0 0 0
-1868 1 0.878852 0.776065 0.842532 0 0 0
-1869 1 0.817595 0.771197 0.843259 0 0 0
-1870 30 0.850067 0.649886 0.906217 0 0 0
-1871 1 0.879608 0.675131 0.906051 0 0 0
-1872 1 0.818224 0.672155 0.906488 0 0 0
-1873 30 0.949971 0.750124 0.90667 0 0 0
-1874 1 0.980513 0.773058 0.902194 0 0 0
-1875 1 0.919063 0.772285 0.901681 0 0 0
-1876 30 0.950001 0.649833 0.968756 0 0 0
-1877 1 0.980656 0.673715 0.968899 0 0 0
-1878 1 0.919197 0.673516 0.969109 0 0 0
-1879 30 0.849922 0.749735 0.968519 0 0 0
-1880 1 0.877105 0.777243 0.970902 0 0 0
-1881 1 0.816232 0.768768 0.970755 0 0 0
-1882 30 0.850681 0.850391 0.0304664 0 0 0
-1883 1 0.876195 0.876441 0.0388644 0 0 0
-1884 1 0.81591 0.865675 0.0356021 0 0 0
-1885 30 0.950043 0.949905 0.0306455 0 0 0
-1886 1 0.980344 0.973457 0.0344599 0 0 0
-1887 1 0.918899 0.972169 0.0348127 0 0 0
-1888 30 0.949983 0.850199 0.0928894 0 0 0
-1889 1 0.980573 0.871216 0.100088 0 0 0
-1890 1 0.919114 0.870944 0.0999277 0 0 0
-1891 30 0.850284 0.950108 0.0931957 0 0 0
-1892 1 0.880103 0.974046 0.0975204 0 0 0
-1893 1 0.818727 0.971182 0.0984292 0 0 0
-1894 30 0.850195 0.850149 0.155446 0 0 0
-1895 1 0.87937 0.873215 0.162485 0 0 0
-1896 1 0.818037 0.869374 0.16189 0 0 0
-1897 30 0.950117 0.950191 0.155611 0 0 0
-1898 1 0.980263 0.973098 0.161081 0 0 0
-1899 1 0.918827 0.971389 0.161259 0 0 0
-1900 30 0.949897 0.850215 0.218168 0 0 0
-1901 1 0.980612 0.872865 0.222745 0 0 0
-1902 1 0.919178 0.872244 0.223797 0 0 0
-1903 30 0.850249 0.950307 0.217977 0 0 0
-1904 1 0.879895 0.973054 0.224644 0 0 0
-1905 1 0.818512 0.969969 0.224717 0 0 0
-1906 30 0.950467 0.950217 0.280963 0 0 0
-1907 1 0.978021 0.97721 0.283908 0 0 0
-1908 1 0.917044 0.969518 0.28379 0 0 0
-1909 30 0.95005 0.850229 0.344274 0 0 0
-1910 1 0.980123 0.874587 0.342076 0 0 0
-1911 1 0.919089 0.871463 0.338006 0 0 0
-1912 30 0.850507 0.950011 0.344122 0 0 0
-1913 1 0.877835 0.977517 0.34251 0 0 0
-1914 1 0.816914 0.969395 0.342612 0 0 0
-1915 38 0.849262 0.850146 0.405467 0 0 0
-1916 30 0.949797 0.949975 0.406408 0 0 0
-1917 1 0.981437 0.972535 0.406295 0 0 0
-1918 1 0.920078 0.974849 0.404623 0 0 0
-1919 30 0.94954 0.850189 0.468894 0 0 0
-1920 1 0.983536 0.868953 0.46796 0 0 0
-1921 1 0.922804 0.878374 0.468291 0 0 0
-1922 30 0.850095 0.94992 0.469158 0 0 0
-1923 1 0.879863 0.974254 0.465633 0 0 0
-1924 1 0.818488 0.971375 0.464704 0 0 0
-1925 30 0.849961 0.850541 0.532327 0 0 0
-1926 1 0.881109 0.868585 0.523176 0 0 0
-1927 1 0.819672 0.868568 0.522101 0 0 0
-1928 30 0.948971 0.950395 0.531878 0 0 0
-1929 1 0.984765 0.964419 0.528331 0 0 0
-1930 1 0.925351 0.978958 0.524579 0 0 0
-1931 30 0.949436 0.849902 0.594184 0 0 0
-1932 1 0.985748 0.862148 0.590153 0 0 0
-1933 1 0.927237 0.880938 0.58959 0 0 0
-1934 38 0.850103 0.951191 0.593379 0 0 0
-1935 30 0.849706 0.849928 0.655761 0 0 0
-1936 1 0.881864 0.870745 0.659838 0 0 0
-1937 1 0.820524 0.874343 0.660699 0 0 0
-1938 30 0.949318 0.950193 0.656372 0 0 0
-1939 1 0.983723 0.9675 0.653134 0 0 0
-1940 1 0.923816 0.979474 0.657334 0 0 0
-1941 30 0.949862 0.850409 0.719372 0 0 0
-1942 1 0.980474 0.870353 0.711099 0 0 0
-1943 1 0.919731 0.874469 0.716353 0 0 0
-1944 30 0.850094 0.950019 0.718796 0 0 0
-1945 1 0.879994 0.974739 0.717397 0 0 0
-1946 1 0.818587 0.972758 0.718408 0 0 0
-1947 30 0.8502 0.850074 0.781352 0 0 0
-1948 1 0.878516 0.876473 0.77924 0 0 0
-1949 1 0.817367 0.870843 0.780828 0 0 0
-1950 30 0.950584 0.950358 0.781916 0 0 0
-1951 1 0.977517 0.975515 0.774213 0 0 0
-1952 1 0.916773 0.968506 0.778086 0 0 0
-1953 30 0.950039 0.849986 0.843768 0 0 0
-1954 1 0.976604 0.878262 0.845148 0 0 0
-1955 1 0.916049 0.868699 0.84242 0 0 0
-1956 30 0.850395 0.950069 0.843934 0 0 0
-1957 1 0.877963 0.977292 0.842057 0 0 0
-1958 1 0.816971 0.969729 0.842352 0 0 0
-1959 30 0.85064 0.85024 0.906512 0 0 0
-1960 1 0.875834 0.879295 0.903025 0 0 0
-1961 1 0.815712 0.867207 0.905573 0 0 0
-1962 30 0.950474 0.950008 0.906106 0 0 0
-1963 1 0.977924 0.976884 0.909767 0 0 0
-1964 1 0.917098 0.969906 0.906402 0 0 0
-1965 38 0.949846 0.85049 0.969049 0 0 0
-1966 30 0.850496 0.949961 0.968572 0 0 0
-1967 1 0.878417 0.976849 0.97029 0 0 0
-1968 1 0.817336 0.970182 0.969377 0 0 0
diff --git a/tools/ch2lmp/example/1ac7.in b/tools/ch2lmp/example/1ac7.in
index 4a4008a31ce83a6a6b48262c50f05efd02335789..87d64ab0d681b1b9ff9c9ba9740f549ce66eaaab 100644
--- a/tools/ch2lmp/example/1ac7.in
+++ b/tools/ch2lmp/example/1ac7.in
@@ -1,4 +1,5 @@
-# Created by charmm2lammps v1.9.0 on Mon Oct 3 06:55:39 EDT 2016
+# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
+# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
units real
neigh_modify delay 2 every 1
@@ -16,18 +17,20 @@ kspace_style pppm 1e-6
read_data 1ac7.data
special_bonds charmm
-thermo 1
+thermo 10
thermo_style multi
-timestep 0.5
+timestep 1.0
-minimize 0.0 0.0 1000 10000
+minimize 0.0 0.0 50 200
+reset_timestep 0
fix 1 all nve
fix 2 all shake 1e-6 500 0 m 1.0 a 93
velocity all create 0.0 12345678 dist uniform
-restart 10 1ac7.restart1 1ac7.restart2
-dump 1 all atom 10 1ac7.dump
+restart 500 1ac7.restart1 1ac7.restart2
+dump 1 all atom 100 1ac7.dump
dump_modify 1 image yes scale yes
-run 20
+thermo 100
+run 1000
diff --git a/tools/ch2lmp/example/1ac7.log b/tools/ch2lmp/example/1ac7.log
new file mode 100644
index 0000000000000000000000000000000000000000..b3ee1814134532886788af7d986e026539b103e5
--- /dev/null
+++ b/tools/ch2lmp/example/1ac7.log
@@ -0,0 +1,256 @@
+LAMMPS (5 Oct 2016)
+package omp 0
+WARNING: OpenMP support not enabled during compilation; using 1 thread only. (../fix_omp.cpp:123)
+# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
+# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
+
+units real
+neigh_modify delay 2 every 1
+
+atom_style full
+bond_style harmonic
+angle_style charmm
+dihedral_style charmm
+improper_style harmonic
+
+pair_style lj/charmm/coul/long 8 12
+pair_modify mix arithmetic
+kspace_style pppm 1e-6
+
+read_data 1ac7.data
+ orthogonal box = (-14.087 -1.88253 -5.44214) to (10.545 22.7495 33.9691)
+ 2 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 1968 atoms
+ scanning bonds ...
+ 3 = max bonds/atom
+ scanning angles ...
+ 6 = max angles/atom
+ scanning dihedrals ...
+ 14 = max dihedrals/atom
+ scanning impropers ...
+ 1 = max impropers/atom
+ reading bonds ...
+ 1516 bonds
+ reading angles ...
+ 1491 angles
+ reading dihedrals ...
+ 1659 dihedrals
+ reading impropers ...
+ 43 impropers
+ 4 = max # of 1-2 neighbors
+ 7 = max # of 1-3 neighbors
+ 18 = max # of 1-4 neighbors
+ 20 = max # of special neighbors
+
+special_bonds charmm
+thermo 10
+thermo_style multi
+timestep 1.0
+
+minimize 0.0 0.0 50 200
+WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168)
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.280406
+ grid = 30 30 40
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.000302577
+ estimated relative force accuracy = 9.11202e-07
+ using double precision FFTs
+ 3d grid and FFT values/proc = 13068 4500
+Last active /omp style is kspace_style pppm/omp
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7 -> bins = 4 4 6
+Memory usage per processor = 15.8614 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = 16313.1962 KinEng = 0.0000 Temp = 0.0000
+PotEng = 16313.1962 E_bond = 12014.3479 E_angle = 5414.5475
+E_dihed = 557.2338 E_impro = 0.0516 E_vdwl = 1176.0283
+E_coul = 28218.0485 E_long = -31067.0615 Press = -18022.1296
+---------------- Step 10 ----- CPU = 0.1081 (sec) ----------------
+TotEng = -1447.9072 KinEng = 0.0000 Temp = 0.0000
+PotEng = -1447.9072 E_bond = 247.8926 E_angle = 2176.8245
+E_dihed = 555.8870 E_impro = 1.7628 E_vdwl = -407.3892
+E_coul = 27746.6549 E_long = -31769.5399 Press = -1411.7232
+---------------- Step 20 ----- CPU = 0.2182 (sec) ----------------
+TotEng = -4807.5054 KinEng = 0.0000 Temp = 0.0000
+PotEng = -4807.5054 E_bond = 177.3593 E_angle = 555.9353
+E_dihed = 551.4306 E_impro = 2.6640 E_vdwl = -581.3001
+E_coul = 27120.3184 E_long = -32633.9130 Press = -13576.9371
+---------------- Step 30 ----- CPU = 0.3443 (sec) ----------------
+TotEng = -5555.1803 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5555.1803 E_bond = 147.6057 E_angle = 459.3239
+E_dihed = 539.1126 E_impro = 2.8843 E_vdwl = -576.4747
+E_coul = 26797.8386 E_long = -32925.4706 Press = -12870.0319
+---------------- Step 40 ----- CPU = 0.4657 (sec) ----------------
+TotEng = -5973.0779 KinEng = 0.0000 Temp = 0.0000
+PotEng = -5973.0779 E_bond = 150.6611 E_angle = 441.4999
+E_dihed = 528.1431 E_impro = 3.1819 E_vdwl = -519.1875
+E_coul = 26477.1520 E_long = -33054.5284 Press = -13277.6629
+---------------- Step 50 ----- CPU = 0.5988 (sec) ----------------
+TotEng = -6363.9506 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6363.9506 E_bond = 165.0850 E_angle = 401.3082
+E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261
+E_coul = 26138.9684 E_long = -33127.8170 Press = -13085.4188
+Loop time of 0.598905 on 8 procs for 50 steps with 1968 atoms
+
+99.2% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+Minimization stats:
+ Stopping criterion = max iterations
+ Energy initial, next-to-last, final =
+ 16313.1961904 -6328.33883947 -6363.95060584
+ Force two-norm initial, final = 9108.55 292.099
+ Force max component initial, final = 2254.31 67.3492
+ Final line search alpha, max atom move = 0.00149026 0.100368
+ Iterations, force evaluations = 50 75
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.24051 | 0.28255 | 0.35023 | 7.1 | 47.18
+Bond | 0.0022576 | 0.0057876 | 0.0081606 | 2.6 | 0.97
+Kspace | 0.18978 | 0.25595 | 0.29717 | 7.2 | 42.74
+Neigh | 0.015369 | 0.01561 | 0.015768 | 0.1 | 2.61
+Comm | 0.031344 | 0.032818 | 0.034241 | 0.5 | 5.48
+Output | 0.00034261 | 0.00035512 | 0.00043511 | 0.2 | 0.06
+Modify | 0.0011175 | 0.001414 | 0.0016975 | 0.5 | 0.24
+Other | | 0.00442 | | | 0.74
+
+Nlocal: 246 ave 274 max 226 min
+Histogram: 2 1 0 1 1 0 1 1 0 1
+Nghost: 6331 ave 6591 max 6075 min
+Histogram: 1 1 0 0 2 2 0 0 1 1
+Neighs: 116074 ave 137552 max 99519 min
+Histogram: 1 2 1 1 0 0 0 1 0 2
+
+Total # of neighbors = 928592
+Ave neighs/atom = 471.846
+Ave special neighs/atom = 4.4065
+Neighbor list builds = 3
+Dangerous builds = 0
+
+reset_timestep 0
+fix 1 all nve
+fix 2 all shake 1e-6 500 0 m 1.0 a 93
+ 112 = # of size 2 clusters
+ 26 = # of size 3 clusters
+ 6 = # of size 4 clusters
+ 475 = # of frozen angles
+velocity all create 0.0 12345678 dist uniform
+
+restart 500 1ac7.restart1 1ac7.restart2
+dump 1 all atom 100 1ac7.dump
+dump_modify 1 image yes scale yes
+
+thermo 100
+run 1000
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
+ G vector (1/distance) = 0.280406
+ grid = 30 30 40
+ stencil order = 5
+ estimated absolute RMS force accuracy = 0.000302577
+ estimated relative force accuracy = 9.11202e-07
+ using double precision FFTs
+ 3d grid and FFT values/proc = 13068 4500
+Last active /omp style is kspace_style pppm/omp
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 14
+ ghost atom cutoff = 14
+ binsize = 7 -> bins = 4 4 6
+Memory usage per processor = 16.6281 Mbytes
+---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
+TotEng = -6507.5910 KinEng = 0.0000 Temp = 0.0000
+PotEng = -6507.5910 E_bond = 107.6907 E_angle = 315.0621
+E_dihed = 518.3931 E_impro = 3.2379 E_vdwl = -463.1261
+E_coul = 26138.9684 E_long = -33127.8170 Press = -12385.0996
+---------------- Step 100 ----- CPU = 0.6002 (sec) ----------------
+TotEng = -6239.1679 KinEng = 693.7285 Temp = 162.5977
+PotEng = -6932.8964 E_bond = 97.8328 E_angle = 278.8843
+E_dihed = 517.0395 E_impro = 2.5171 E_vdwl = 25.4169
+E_coul = 25297.7912 E_long = -33152.3783 Press = -7082.4023
+---------------- Step 200 ----- CPU = 1.2143 (sec) ----------------
+TotEng = -6239.2467 KinEng = 973.1878 Temp = 228.0980
+PotEng = -7212.4345 E_bond = 100.5993 E_angle = 320.4657
+E_dihed = 524.2274 E_impro = 2.4292 E_vdwl = 599.6228
+E_coul = 24399.1819 E_long = -33158.9608 Press = -876.3929
+---------------- Step 300 ----- CPU = 1.8629 (sec) ----------------
+TotEng = -6239.3074 KinEng = 1080.8940 Temp = 253.3425
+PotEng = -7320.2014 E_bond = 109.8163 E_angle = 341.6580
+E_dihed = 522.9161 E_impro = 3.3533 E_vdwl = 548.9557
+E_coul = 24315.8677 E_long = -33162.7685 Press = -2189.9473
+---------------- Step 400 ----- CPU = 2.5209 (sec) ----------------
+TotEng = -6239.4210 KinEng = 1085.2885 Temp = 254.3725
+PotEng = -7324.7096 E_bond = 95.4880 E_angle = 333.0840
+E_dihed = 531.5762 E_impro = 4.2236 E_vdwl = 547.4841
+E_coul = 24332.2081 E_long = -33168.7736 Press = -1741.7706
+---------------- Step 500 ----- CPU = 3.1762 (sec) ----------------
+TotEng = -6239.4511 KinEng = 1151.8207 Temp = 269.9665
+PotEng = -7391.2719 E_bond = 108.9390 E_angle = 328.6496
+E_dihed = 528.8096 E_impro = 3.4706 E_vdwl = 499.9982
+E_coul = 24309.7254 E_long = -33170.8642 Press = -2725.2316
+---------------- Step 600 ----- CPU = 3.8115 (sec) ----------------
+TotEng = -6239.4095 KinEng = 1129.5086 Temp = 264.7369
+PotEng = -7368.9182 E_bond = 102.3632 E_angle = 346.1347
+E_dihed = 534.3048 E_impro = 3.7134 E_vdwl = 473.9210
+E_coul = 24346.7523 E_long = -33176.1075 Press = -2684.1848
+---------------- Step 700 ----- CPU = 4.4501 (sec) ----------------
+TotEng = -6239.4955 KinEng = 1132.8803 Temp = 265.5272
+PotEng = -7372.3758 E_bond = 103.5625 E_angle = 340.8027
+E_dihed = 535.9840 E_impro = 4.0448 E_vdwl = 488.9549
+E_coul = 24323.6826 E_long = -33169.4072 Press = -2041.9019
+---------------- Step 800 ----- CPU = 5.0783 (sec) ----------------
+TotEng = -6239.5236 KinEng = 1192.2677 Temp = 279.4465
+PotEng = -7431.7912 E_bond = 110.5122 E_angle = 329.8173
+E_dihed = 534.5353 E_impro = 5.5900 E_vdwl = 541.3805
+E_coul = 24227.6695 E_long = -33181.2961 Press = -1628.5627
+---------------- Step 900 ----- CPU = 5.7072 (sec) ----------------
+TotEng = -6239.5270 KinEng = 1162.7914 Temp = 272.5378
+PotEng = -7402.3184 E_bond = 104.9538 E_angle = 347.6531
+E_dihed = 536.4713 E_impro = 4.6832 E_vdwl = 483.3306
+E_coul = 24295.7423 E_long = -33175.1528 Press = -1959.1567
+---------------- Step 1000 ----- CPU = 6.3345 (sec) ----------------
+TotEng = -6239.5020 KinEng = 1128.3312 Temp = 264.4609
+PotEng = -7367.8332 E_bond = 102.9814 E_angle = 352.0690
+E_dihed = 540.5086 E_impro = 3.6712 E_vdwl = 495.7763
+E_coul = 24316.4138 E_long = -33179.2534 Press = -1881.5655
+Loop time of 6.33458 on 8 procs for 1000 steps with 1968 atoms
+
+Performance: 13.639 ns/day, 1.760 hours/ns, 157.864 timesteps/s
+99.6% CPU use with 8 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 2.2335 | 2.5532 | 3.1707 | 18.5 | 40.31
+Bond | 0.01158 | 0.051889 | 0.080867 | 9.9 | 0.82
+Kspace | 2.1965 | 2.7773 | 3.0728 | 16.7 | 43.84
+Neigh | 0.24407 | 0.24588 | 0.24863 | 0.3 | 3.88
+Comm | 0.36894 | 0.37849 | 0.39142 | 1.3 | 5.97
+Output | 0.0083764 | 0.0085732 | 0.0087767 | 0.1 | 0.14
+Modify | 0.25864 | 0.28389 | 0.2976 | 2.5 | 4.48
+Other | | 0.03539 | | | 0.56
+
+Nlocal: 246 ave 290 max 210 min
+Histogram: 1 1 0 1 2 0 2 0 0 1
+Nghost: 6160.5 ave 6438 max 5877 min
+Histogram: 2 0 0 1 0 2 0 1 1 1
+Neighs: 116321 ave 144703 max 98946 min
+Histogram: 1 2 1 1 0 2 0 0 0 1
+
+Total # of neighbors = 930570
+Ave neighs/atom = 472.851
+Ave special neighs/atom = 4.4065
+Neighbor list builds = 46
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/tools/ch2lmp/example/1ac7_ctrl.pdb b/tools/ch2lmp/example/1ac7_ctrl.pdb
index 89e296c149b9e68e7a2ba30b8339ea7d74517222..22c0d4bb315c71dd12effc4fab953b3681bb09b5 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.pdb
+++ b/tools/ch2lmp/example/1ac7_ctrl.pdb
@@ -1,6 +1,6 @@
REMARK
REMARK CONTROL PDB 1ac7_ctrl.pdb
-REMARK CREATED BY charmm2lammps v1.9.0 ON Mon Oct 3 06:55:39 EDT 2016
+REMARK CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016
REMARK
ATOM 1 P ADE 1 3.759 0.457 0.076 1.00 0.0 A
ATOM 2 O1P ADE 1 2.779 0.279 0.171 1.00 0.0 A
@@ -574,25 +574,25 @@ ATOM 569 HT HOH 46 -11.149 -0.0650 13.0318 1.00 0.00 WATR
ATOM 570 OT HOH 47 -12.855 1.81228 13.0318 1.00 0.00 WATR
ATOM 571 HT HOH 47 -12.098 2.39816 13.0318 1.00 0.00 WATR
ATOM 572 HT HOH 47 -13.612 2.39816 13.0318 1.00 0.00 WATR
-ATOM 573 SOD ION 48 -12.855 -0.6509 15.4951 1.00 0.00 SALT
-ATOM 574 OT HOH 49 -10.392 1.81228 15.4951 1.00 0.00 WATR
-ATOM 575 HT HOH 49 -9.6352 2.39816 15.4951 1.00 0.00 WATR
-ATOM 576 HT HOH 49 -11.149 2.39816 15.4951 1.00 0.00 WATR
-ATOM 577 OT HOH 50 -10.392 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 578 HT HOH 50 -9.6352 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 579 HT HOH 50 -11.149 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 580 OT HOH 51 -12.855 1.81228 17.9583 1.00 0.00 WATR
-ATOM 581 HT HOH 51 -12.098 2.39816 17.9583 1.00 0.00 WATR
-ATOM 582 HT HOH 51 -13.612 2.39816 17.9583 1.00 0.00 WATR
-ATOM 583 OT HOH 52 -12.855 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 584 HT HOH 52 -12.098 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 585 HT HOH 52 -13.612 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 586 OT HOH 53 -10.392 1.81228 20.4215 1.00 0.00 WATR
-ATOM 587 HT HOH 53 -9.6352 2.39816 20.4215 1.00 0.00 WATR
-ATOM 588 HT HOH 53 -11.149 2.39816 20.4215 1.00 0.00 WATR
-ATOM 589 OT HOH 54 -10.392 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 590 HT HOH 54 -9.6352 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 591 HT HOH 54 -11.149 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 573 OT HOH 48 -12.855 -0.6509 15.4951 1.00 0.00 WATR
+ATOM 574 HT HOH 48 -12.098 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 575 HT HOH 48 -13.612 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 576 OT HOH 49 -10.392 1.81228 15.4951 1.00 0.00 WATR
+ATOM 577 HT HOH 49 -9.6352 2.39816 15.4951 1.00 0.00 WATR
+ATOM 578 HT HOH 49 -11.149 2.39816 15.4951 1.00 0.00 WATR
+ATOM 579 OT HOH 50 -10.392 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 580 HT HOH 50 -9.6352 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 581 HT HOH 50 -11.149 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 582 OT HOH 51 -12.855 1.81228 17.9583 1.00 0.00 WATR
+ATOM 583 HT HOH 51 -12.098 2.39816 17.9583 1.00 0.00 WATR
+ATOM 584 HT HOH 51 -13.612 2.39816 17.9583 1.00 0.00 WATR
+ATOM 585 OT HOH 52 -12.855 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 586 HT HOH 52 -12.098 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 587 HT HOH 52 -13.612 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 588 OT HOH 53 -10.392 1.81228 20.4215 1.00 0.00 WATR
+ATOM 589 HT HOH 53 -9.6352 2.39816 20.4215 1.00 0.00 WATR
+ATOM 590 HT HOH 53 -11.149 2.39816 20.4215 1.00 0.00 WATR
+ATOM 591 SOD ION 54 -10.392 -0.6509 22.8847 1.00 0.00 SALT
ATOM 592 OT HOH 55 -12.855 1.81228 22.8847 1.00 0.00 WATR
ATOM 593 HT HOH 55 -12.098 2.39816 22.8847 1.00 0.00 WATR
ATOM 594 HT HOH 55 -13.612 2.39816 22.8847 1.00 0.00 WATR
@@ -740,128 +740,128 @@ ATOM 735 HT HOH 102 -11.149 9.78777 27.8111 1.00 0.00 WATR
ATOM 736 OT HOH 103 -12.855 11.6651 27.8111 1.00 0.00 WATR
ATOM 737 HT HOH 103 -12.098 12.2509 27.8111 1.00 0.00 WATR
ATOM 738 HT HOH 103 -13.612 12.2509 27.8111 1.00 0.00 WATR
-ATOM 739 SOD ION 104 -12.855 9.20189 30.2743 1.00 0.00 SALT
-ATOM 740 OT HOH 105 -10.392 11.6651 30.2743 1.00 0.00 WATR
-ATOM 741 HT HOH 105 -9.6352 12.2509 30.2743 1.00 0.00 WATR
-ATOM 742 HT HOH 105 -11.149 12.2509 30.2743 1.00 0.00 WATR
-ATOM 743 OT HOH 106 -10.392 9.20189 32.7375 1.00 0.00 WATR
-ATOM 744 HT HOH 106 -9.6352 9.78777 32.7375 1.00 0.00 WATR
-ATOM 745 HT HOH 106 -11.149 9.78777 32.7375 1.00 0.00 WATR
-ATOM 746 OT HOH 107 -12.855 11.6651 32.7375 1.00 0.00 WATR
-ATOM 747 HT HOH 107 -12.098 12.2509 32.7375 1.00 0.00 WATR
-ATOM 748 HT HOH 107 -13.612 12.2509 32.7375 1.00 0.00 WATR
-ATOM 749 OT HOH 108 -12.855 14.1283 -4.2105 1.00 0.00 WATR
-ATOM 750 HT HOH 108 -12.098 14.7141 -4.2105 1.00 0.00 WATR
-ATOM 751 HT HOH 108 -13.612 14.7141 -4.2105 1.00 0.00 WATR
-ATOM 752 OT HOH 109 -10.392 16.5915 -4.2105 1.00 0.00 WATR
-ATOM 753 HT HOH 109 -9.6352 17.1773 -4.2105 1.00 0.00 WATR
-ATOM 754 HT HOH 109 -11.149 17.1773 -4.2105 1.00 0.00 WATR
-ATOM 755 OT HOH 110 -10.392 14.1283 -1.7473 1.00 0.00 WATR
-ATOM 756 HT HOH 110 -9.6352 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 757 HT HOH 110 -11.149 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 758 OT HOH 111 -12.855 16.5915 -1.7473 1.00 0.00 WATR
-ATOM 759 HT HOH 111 -12.098 17.1773 -1.7473 1.00 0.00 WATR
-ATOM 760 HT HOH 111 -13.612 17.1773 -1.7473 1.00 0.00 WATR
-ATOM 761 OT HOH 112 -12.855 16.5915 8.10548 1.00 0.00 WATR
-ATOM 762 HT HOH 112 -12.098 17.1773 8.10548 1.00 0.00 WATR
-ATOM 763 HT HOH 112 -13.612 17.1773 8.10548 1.00 0.00 WATR
-ATOM 764 OT HOH 113 -12.855 14.1283 10.5686 1.00 0.00 WATR
-ATOM 765 HT HOH 113 -12.098 14.7141 10.5686 1.00 0.00 WATR
-ATOM 766 HT HOH 113 -13.612 14.7141 10.5686 1.00 0.00 WATR
-ATOM 767 OT HOH 114 -10.392 16.5915 10.5686 1.00 0.00 WATR
-ATOM 768 HT HOH 114 -9.6352 17.1773 10.5686 1.00 0.00 WATR
-ATOM 769 HT HOH 114 -11.149 17.1773 10.5686 1.00 0.00 WATR
-ATOM 770 OT HOH 115 -10.392 14.1283 13.0318 1.00 0.00 WATR
-ATOM 771 HT HOH 115 -9.6352 14.7141 13.0318 1.00 0.00 WATR
-ATOM 772 HT HOH 115 -11.149 14.7141 13.0318 1.00 0.00 WATR
-ATOM 773 OT HOH 116 -12.855 16.5915 13.0318 1.00 0.00 WATR
-ATOM 774 HT HOH 116 -12.098 17.1773 13.0318 1.00 0.00 WATR
-ATOM 775 HT HOH 116 -13.612 17.1773 13.0318 1.00 0.00 WATR
-ATOM 776 OT HOH 117 -12.855 14.1283 15.4951 1.00 0.00 WATR
-ATOM 777 HT HOH 117 -12.098 14.7141 15.4951 1.00 0.00 WATR
-ATOM 778 HT HOH 117 -13.612 14.7141 15.4951 1.00 0.00 WATR
-ATOM 779 OT HOH 118 -10.392 14.1283 27.8111 1.00 0.00 WATR
-ATOM 780 HT HOH 118 -9.6352 14.7141 27.8111 1.00 0.00 WATR
-ATOM 781 HT HOH 118 -11.149 14.7141 27.8111 1.00 0.00 WATR
-ATOM 782 OT HOH 119 -12.855 16.5915 27.8111 1.00 0.00 WATR
-ATOM 783 HT HOH 119 -12.098 17.1773 27.8111 1.00 0.00 WATR
-ATOM 784 HT HOH 119 -13.612 17.1773 27.8111 1.00 0.00 WATR
-ATOM 785 SOD ION 120 -12.855 14.1283 30.2743 1.00 0.00 SALT
-ATOM 786 OT HOH 121 -10.392 16.5915 30.2743 1.00 0.00 WATR
-ATOM 787 HT HOH 121 -9.6352 17.1773 30.2743 1.00 0.00 WATR
-ATOM 788 HT HOH 121 -11.149 17.1773 30.2743 1.00 0.00 WATR
-ATOM 789 OT HOH 122 -10.392 14.1283 32.7375 1.00 0.00 WATR
-ATOM 790 HT HOH 122 -9.6352 14.7141 32.7375 1.00 0.00 WATR
-ATOM 791 HT HOH 122 -11.149 14.7141 32.7375 1.00 0.00 WATR
-ATOM 792 OT HOH 123 -12.855 16.5915 32.7375 1.00 0.00 WATR
-ATOM 793 HT HOH 123 -12.098 17.1773 32.7375 1.00 0.00 WATR
-ATOM 794 HT HOH 123 -13.612 17.1773 32.7375 1.00 0.00 WATR
-ATOM 795 OT HOH 124 -12.855 19.0547 -4.2105 1.00 0.00 WATR
-ATOM 796 HT HOH 124 -12.098 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 797 HT HOH 124 -13.612 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 798 OT HOH 125 -10.392 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 799 HT HOH 125 -9.6352 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 800 HT HOH 125 -11.149 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 801 OT HOH 126 -10.392 19.0547 -1.7473 1.00 0.00 WATR
-ATOM 802 HT HOH 126 -9.6352 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 803 HT HOH 126 -11.149 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 804 OT HOH 127 -12.855 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 805 HT HOH 127 -12.098 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 806 HT HOH 127 -13.612 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 807 OT HOH 128 -12.855 19.0547 0.71587 1.00 0.00 WATR
-ATOM 808 HT HOH 128 -12.098 19.6406 0.71587 1.00 0.00 WATR
-ATOM 809 HT HOH 128 -13.612 19.6406 0.71587 1.00 0.00 WATR
-ATOM 810 OT HOH 129 -10.392 21.5179 0.71587 1.00 0.00 WATR
-ATOM 811 HT HOH 129 -9.6352 22.1038 0.71587 1.00 0.00 WATR
-ATOM 812 HT HOH 129 -11.149 22.1038 0.71587 1.00 0.00 WATR
-ATOM 813 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR
-ATOM 814 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR
-ATOM 815 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR
-ATOM 816 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR
-ATOM 817 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR
-ATOM 818 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR
-ATOM 819 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR
-ATOM 820 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR
-ATOM 821 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR
-ATOM 822 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR
-ATOM 823 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR
-ATOM 824 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR
-ATOM 825 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR
-ATOM 826 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR
-ATOM 827 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR
-ATOM 828 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR
-ATOM 829 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR
-ATOM 830 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR
-ATOM 831 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR
-ATOM 832 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR
-ATOM 833 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR
-ATOM 834 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR
-ATOM 835 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR
-ATOM 836 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR
-ATOM 837 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR
-ATOM 838 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR
-ATOM 839 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR
-ATOM 840 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR
-ATOM 841 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR
-ATOM 842 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR
-ATOM 843 OT HOH 140 -12.855 21.5179 17.9583 1.00 0.00 WATR
-ATOM 844 HT HOH 140 -12.098 22.1038 17.9583 1.00 0.00 WATR
-ATOM 845 HT HOH 140 -13.612 22.1038 17.9583 1.00 0.00 WATR
-ATOM 846 OT HOH 141 -12.855 19.0547 20.4215 1.00 0.00 WATR
-ATOM 847 HT HOH 141 -12.098 19.6406 20.4215 1.00 0.00 WATR
-ATOM 848 HT HOH 141 -13.612 19.6406 20.4215 1.00 0.00 WATR
-ATOM 849 OT HOH 142 -10.392 21.5179 20.4215 1.00 0.00 WATR
-ATOM 850 HT HOH 142 -9.6352 22.1038 20.4215 1.00 0.00 WATR
-ATOM 851 HT HOH 142 -11.149 22.1038 20.4215 1.00 0.00 WATR
-ATOM 852 OT HOH 143 -10.392 19.0547 22.8847 1.00 0.00 WATR
-ATOM 853 HT HOH 143 -9.6352 19.6406 22.8847 1.00 0.00 WATR
-ATOM 854 HT HOH 143 -11.149 19.6406 22.8847 1.00 0.00 WATR
-ATOM 855 OT HOH 144 -12.855 21.5179 22.8847 1.00 0.00 WATR
-ATOM 856 HT HOH 144 -12.098 22.1038 22.8847 1.00 0.00 WATR
-ATOM 857 HT HOH 144 -13.612 22.1038 22.8847 1.00 0.00 WATR
-ATOM 858 OT HOH 145 -12.855 19.0547 25.3479 1.00 0.00 WATR
-ATOM 859 HT HOH 145 -12.098 19.6406 25.3479 1.00 0.00 WATR
-ATOM 860 HT HOH 145 -13.612 19.6406 25.3479 1.00 0.00 WATR
+ATOM 739 OT HOH 104 -12.855 9.20189 30.2743 1.00 0.00 WATR
+ATOM 740 HT HOH 104 -12.098 9.78777 30.2743 1.00 0.00 WATR
+ATOM 741 HT HOH 104 -13.612 9.78777 30.2743 1.00 0.00 WATR
+ATOM 742 OT HOH 105 -10.392 11.6651 30.2743 1.00 0.00 WATR
+ATOM 743 HT HOH 105 -9.6352 12.2509 30.2743 1.00 0.00 WATR
+ATOM 744 HT HOH 105 -11.149 12.2509 30.2743 1.00 0.00 WATR
+ATOM 745 OT HOH 106 -10.392 9.20189 32.7375 1.00 0.00 WATR
+ATOM 746 HT HOH 106 -9.6352 9.78777 32.7375 1.00 0.00 WATR
+ATOM 747 HT HOH 106 -11.149 9.78777 32.7375 1.00 0.00 WATR
+ATOM 748 OT HOH 107 -12.855 11.6651 32.7375 1.00 0.00 WATR
+ATOM 749 HT HOH 107 -12.098 12.2509 32.7375 1.00 0.00 WATR
+ATOM 750 HT HOH 107 -13.612 12.2509 32.7375 1.00 0.00 WATR
+ATOM 751 OT HOH 108 -12.855 14.1283 -4.2105 1.00 0.00 WATR
+ATOM 752 HT HOH 108 -12.098 14.7141 -4.2105 1.00 0.00 WATR
+ATOM 753 HT HOH 108 -13.612 14.7141 -4.2105 1.00 0.00 WATR
+ATOM 754 OT HOH 109 -10.392 16.5915 -4.2105 1.00 0.00 WATR
+ATOM 755 HT HOH 109 -9.6352 17.1773 -4.2105 1.00 0.00 WATR
+ATOM 756 HT HOH 109 -11.149 17.1773 -4.2105 1.00 0.00 WATR
+ATOM 757 OT HOH 110 -10.392 14.1283 -1.7473 1.00 0.00 WATR
+ATOM 758 HT HOH 110 -9.6352 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 759 HT HOH 110 -11.149 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 760 OT HOH 111 -12.855 16.5915 -1.7473 1.00 0.00 WATR
+ATOM 761 HT HOH 111 -12.098 17.1773 -1.7473 1.00 0.00 WATR
+ATOM 762 HT HOH 111 -13.612 17.1773 -1.7473 1.00 0.00 WATR
+ATOM 763 OT HOH 112 -12.855 16.5915 8.10548 1.00 0.00 WATR
+ATOM 764 HT HOH 112 -12.098 17.1773 8.10548 1.00 0.00 WATR
+ATOM 765 HT HOH 112 -13.612 17.1773 8.10548 1.00 0.00 WATR
+ATOM 766 OT HOH 113 -12.855 14.1283 10.5686 1.00 0.00 WATR
+ATOM 767 HT HOH 113 -12.098 14.7141 10.5686 1.00 0.00 WATR
+ATOM 768 HT HOH 113 -13.612 14.7141 10.5686 1.00 0.00 WATR
+ATOM 769 OT HOH 114 -10.392 16.5915 10.5686 1.00 0.00 WATR
+ATOM 770 HT HOH 114 -9.6352 17.1773 10.5686 1.00 0.00 WATR
+ATOM 771 HT HOH 114 -11.149 17.1773 10.5686 1.00 0.00 WATR
+ATOM 772 OT HOH 115 -10.392 14.1283 13.0318 1.00 0.00 WATR
+ATOM 773 HT HOH 115 -9.6352 14.7141 13.0318 1.00 0.00 WATR
+ATOM 774 HT HOH 115 -11.149 14.7141 13.0318 1.00 0.00 WATR
+ATOM 775 OT HOH 116 -12.855 16.5915 13.0318 1.00 0.00 WATR
+ATOM 776 HT HOH 116 -12.098 17.1773 13.0318 1.00 0.00 WATR
+ATOM 777 HT HOH 116 -13.612 17.1773 13.0318 1.00 0.00 WATR
+ATOM 778 OT HOH 117 -12.855 14.1283 15.4951 1.00 0.00 WATR
+ATOM 779 HT HOH 117 -12.098 14.7141 15.4951 1.00 0.00 WATR
+ATOM 780 HT HOH 117 -13.612 14.7141 15.4951 1.00 0.00 WATR
+ATOM 781 OT HOH 118 -10.392 14.1283 27.8111 1.00 0.00 WATR
+ATOM 782 HT HOH 118 -9.6352 14.7141 27.8111 1.00 0.00 WATR
+ATOM 783 HT HOH 118 -11.149 14.7141 27.8111 1.00 0.00 WATR
+ATOM 784 OT HOH 119 -12.855 16.5915 27.8111 1.00 0.00 WATR
+ATOM 785 HT HOH 119 -12.098 17.1773 27.8111 1.00 0.00 WATR
+ATOM 786 HT HOH 119 -13.612 17.1773 27.8111 1.00 0.00 WATR
+ATOM 787 OT HOH 120 -12.855 14.1283 30.2743 1.00 0.00 WATR
+ATOM 788 HT HOH 120 -12.098 14.7141 30.2743 1.00 0.00 WATR
+ATOM 789 HT HOH 120 -13.612 14.7141 30.2743 1.00 0.00 WATR
+ATOM 790 OT HOH 121 -10.392 16.5915 30.2743 1.00 0.00 WATR
+ATOM 791 HT HOH 121 -9.6352 17.1773 30.2743 1.00 0.00 WATR
+ATOM 792 HT HOH 121 -11.149 17.1773 30.2743 1.00 0.00 WATR
+ATOM 793 OT HOH 122 -10.392 14.1283 32.7375 1.00 0.00 WATR
+ATOM 794 HT HOH 122 -9.6352 14.7141 32.7375 1.00 0.00 WATR
+ATOM 795 HT HOH 122 -11.149 14.7141 32.7375 1.00 0.00 WATR
+ATOM 796 OT HOH 123 -12.855 16.5915 32.7375 1.00 0.00 WATR
+ATOM 797 HT HOH 123 -12.098 17.1773 32.7375 1.00 0.00 WATR
+ATOM 798 HT HOH 123 -13.612 17.1773 32.7375 1.00 0.00 WATR
+ATOM 799 OT HOH 124 -12.855 19.0547 -4.2105 1.00 0.00 WATR
+ATOM 800 HT HOH 124 -12.098 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 801 HT HOH 124 -13.612 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 802 OT HOH 125 -10.392 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 803 HT HOH 125 -9.6352 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 804 HT HOH 125 -11.149 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 805 OT HOH 126 -10.392 19.0547 -1.7473 1.00 0.00 WATR
+ATOM 806 HT HOH 126 -9.6352 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 807 HT HOH 126 -11.149 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 808 OT HOH 127 -12.855 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 809 HT HOH 127 -12.098 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 810 HT HOH 127 -13.612 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 811 OT HOH 128 -12.855 19.0547 0.71587 1.00 0.00 WATR
+ATOM 812 HT HOH 128 -12.098 19.6406 0.71587 1.00 0.00 WATR
+ATOM 813 HT HOH 128 -13.612 19.6406 0.71587 1.00 0.00 WATR
+ATOM 814 OT HOH 129 -10.392 21.5179 0.71587 1.00 0.00 WATR
+ATOM 815 HT HOH 129 -9.6352 22.1038 0.71587 1.00 0.00 WATR
+ATOM 816 HT HOH 129 -11.149 22.1038 0.71587 1.00 0.00 WATR
+ATOM 817 OT HOH 130 -10.392 19.0547 3.17907 1.00 0.00 WATR
+ATOM 818 HT HOH 130 -9.6352 19.6406 3.17907 1.00 0.00 WATR
+ATOM 819 HT HOH 130 -11.149 19.6406 3.17907 1.00 0.00 WATR
+ATOM 820 OT HOH 131 -12.855 21.5179 3.17907 1.00 0.00 WATR
+ATOM 821 HT HOH 131 -12.098 22.1038 3.17907 1.00 0.00 WATR
+ATOM 822 HT HOH 131 -13.612 22.1038 3.17907 1.00 0.00 WATR
+ATOM 823 OT HOH 132 -12.855 19.0547 5.64228 1.00 0.00 WATR
+ATOM 824 HT HOH 132 -12.098 19.6406 5.64228 1.00 0.00 WATR
+ATOM 825 HT HOH 132 -13.612 19.6406 5.64228 1.00 0.00 WATR
+ATOM 826 OT HOH 133 -10.392 21.5179 5.64228 1.00 0.00 WATR
+ATOM 827 HT HOH 133 -9.6352 22.1038 5.64228 1.00 0.00 WATR
+ATOM 828 HT HOH 133 -11.149 22.1038 5.64228 1.00 0.00 WATR
+ATOM 829 OT HOH 134 -10.392 19.0547 8.10548 1.00 0.00 WATR
+ATOM 830 HT HOH 134 -9.6352 19.6406 8.10548 1.00 0.00 WATR
+ATOM 831 HT HOH 134 -11.149 19.6406 8.10548 1.00 0.00 WATR
+ATOM 832 OT HOH 135 -12.855 21.5179 8.10548 1.00 0.00 WATR
+ATOM 833 HT HOH 135 -12.098 22.1038 8.10548 1.00 0.00 WATR
+ATOM 834 HT HOH 135 -13.612 22.1038 8.10548 1.00 0.00 WATR
+ATOM 835 OT HOH 136 -12.855 19.0547 10.5686 1.00 0.00 WATR
+ATOM 836 HT HOH 136 -12.098 19.6406 10.5686 1.00 0.00 WATR
+ATOM 837 HT HOH 136 -13.612 19.6406 10.5686 1.00 0.00 WATR
+ATOM 838 OT HOH 137 -10.392 21.5179 10.5686 1.00 0.00 WATR
+ATOM 839 HT HOH 137 -9.6352 22.1038 10.5686 1.00 0.00 WATR
+ATOM 840 HT HOH 137 -11.149 22.1038 10.5686 1.00 0.00 WATR
+ATOM 841 OT HOH 138 -12.855 21.5179 13.0318 1.00 0.00 WATR
+ATOM 842 HT HOH 138 -12.098 22.1038 13.0318 1.00 0.00 WATR
+ATOM 843 HT HOH 138 -13.612 22.1038 13.0318 1.00 0.00 WATR
+ATOM 844 OT HOH 139 -10.392 21.5179 15.4951 1.00 0.00 WATR
+ATOM 845 HT HOH 139 -9.6352 22.1038 15.4951 1.00 0.00 WATR
+ATOM 846 HT HOH 139 -11.149 22.1038 15.4951 1.00 0.00 WATR
+ATOM 847 SOD ION 140 -12.855 21.5179 17.9583 1.00 0.00 SALT
+ATOM 848 OT HOH 141 -12.855 19.0547 20.4215 1.00 0.00 WATR
+ATOM 849 HT HOH 141 -12.098 19.6406 20.4215 1.00 0.00 WATR
+ATOM 850 HT HOH 141 -13.612 19.6406 20.4215 1.00 0.00 WATR
+ATOM 851 OT HOH 142 -10.392 21.5179 20.4215 1.00 0.00 WATR
+ATOM 852 HT HOH 142 -9.6352 22.1038 20.4215 1.00 0.00 WATR
+ATOM 853 HT HOH 142 -11.149 22.1038 20.4215 1.00 0.00 WATR
+ATOM 854 OT HOH 143 -10.392 19.0547 22.8847 1.00 0.00 WATR
+ATOM 855 HT HOH 143 -9.6352 19.6406 22.8847 1.00 0.00 WATR
+ATOM 856 HT HOH 143 -11.149 19.6406 22.8847 1.00 0.00 WATR
+ATOM 857 OT HOH 144 -12.855 21.5179 22.8847 1.00 0.00 WATR
+ATOM 858 HT HOH 144 -12.098 22.1038 22.8847 1.00 0.00 WATR
+ATOM 859 HT HOH 144 -13.612 22.1038 22.8847 1.00 0.00 WATR
+ATOM 860 SOD ION 145 -12.855 19.0547 25.3479 1.00 0.00 SALT
ATOM 861 OT HOH 146 -10.392 21.5179 25.3479 1.00 0.00 WATR
ATOM 862 HT HOH 146 -9.6352 22.1038 25.3479 1.00 0.00 WATR
ATOM 863 HT HOH 146 -11.149 22.1038 25.3479 1.00 0.00 WATR
@@ -904,690 +904,690 @@ ATOM 899 HT HOH 158 -6.2227 2.39816 0.71587 1.00 0.00 WATR
ATOM 900 OT HOH 159 -5.4658 -0.6509 3.17907 1.00 0.00 WATR
ATOM 901 HT HOH 159 -4.7088 -0.0650 3.17907 1.00 0.00 WATR
ATOM 902 HT HOH 159 -6.2227 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 903 OT HOH 160 -7.9290 1.81228 3.17907 1.00 0.00 WATR
-ATOM 904 HT HOH 160 -7.1720 2.39816 3.17907 1.00 0.00 WATR
-ATOM 905 HT HOH 160 -8.6859 2.39816 3.17907 1.00 0.00 WATR
-ATOM 906 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 907 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 908 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 909 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR
-ATOM 910 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR
-ATOM 911 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR
-ATOM 912 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR
-ATOM 913 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 914 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 915 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 916 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 917 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 918 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR
-ATOM 919 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR
-ATOM 920 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR
-ATOM 921 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 922 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 923 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 924 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR
-ATOM 925 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR
-ATOM 926 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR
-ATOM 927 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 928 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 929 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 930 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 931 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 932 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 933 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR
-ATOM 934 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR
-ATOM 935 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR
-ATOM 936 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 937 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 938 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 939 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR
-ATOM 940 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR
-ATOM 941 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR
-ATOM 942 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 943 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 944 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 945 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR
-ATOM 946 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR
-ATOM 947 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR
-ATOM 948 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 949 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 950 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 951 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR
-ATOM 952 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR
-ATOM 953 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR
-ATOM 954 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 955 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 956 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 957 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR
-ATOM 958 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR
-ATOM 959 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR
-ATOM 960 OT HOH 179 -7.9290 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 961 HT HOH 179 -7.1720 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 962 HT HOH 179 -8.6859 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 963 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 964 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 965 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 966 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR
-ATOM 967 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 968 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR
-ATOM 969 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR
-ATOM 970 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 971 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR
-ATOM 972 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR
-ATOM 973 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR
-ATOM 974 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR
-ATOM 975 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR
-ATOM 976 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR
-ATOM 977 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR
-ATOM 978 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR
-ATOM 979 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR
-ATOM 980 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR
-ATOM 981 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR
-ATOM 982 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR
-ATOM 983 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR
-ATOM 984 OT HOH 187 -7.9290 4.27548 5.64228 1.00 0.00 WATR
-ATOM 985 HT HOH 187 -7.1720 4.86136 5.64228 1.00 0.00 WATR
-ATOM 986 HT HOH 187 -8.6859 4.86136 5.64228 1.00 0.00 WATR
-ATOM 987 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR
-ATOM 988 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR
-ATOM 989 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR
-ATOM 990 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR
-ATOM 991 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR
-ATOM 992 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR
-ATOM 993 OT HOH 190 -7.9290 4.27548 25.3479 1.00 0.00 WATR
-ATOM 994 HT HOH 190 -7.1720 4.86136 25.3479 1.00 0.00 WATR
-ATOM 995 HT HOH 190 -8.6859 4.86136 25.3479 1.00 0.00 WATR
-ATOM 996 OT HOH 191 -5.4658 4.27548 27.8111 1.00 0.00 WATR
-ATOM 997 HT HOH 191 -4.7088 4.86136 27.8111 1.00 0.00 WATR
-ATOM 998 HT HOH 191 -6.2227 4.86136 27.8111 1.00 0.00 WATR
-ATOM 999 OT HOH 192 -7.9290 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1000 HT HOH 192 -7.1720 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1001 HT HOH 192 -8.6859 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1002 OT HOH 193 -5.4658 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1003 HT HOH 193 -4.7088 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1004 HT HOH 193 -6.2227 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1005 OT HOH 194 -5.4658 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1006 HT HOH 194 -4.7088 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1007 HT HOH 194 -6.2227 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1008 OT HOH 195 -7.9290 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1009 HT HOH 195 -7.1720 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1010 HT HOH 195 -8.6859 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1011 OT HOH 196 -7.9290 9.20189 -4.2105 1.00 0.00 WATR
-ATOM 1012 HT HOH 196 -7.1720 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1013 HT HOH 196 -8.6859 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1014 OT HOH 197 -7.9290 9.20189 0.71587 1.00 0.00 WATR
-ATOM 1015 HT HOH 197 -7.1720 9.78777 0.71587 1.00 0.00 WATR
-ATOM 1016 HT HOH 197 -8.6859 9.78777 0.71587 1.00 0.00 WATR
-ATOM 1017 OT HOH 198 -7.9290 9.20189 15.4951 1.00 0.00 WATR
-ATOM 1018 HT HOH 198 -7.1720 9.78777 15.4951 1.00 0.00 WATR
-ATOM 1019 HT HOH 198 -8.6859 9.78777 15.4951 1.00 0.00 WATR
-ATOM 1020 OT HOH 199 -5.4658 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1021 HT HOH 199 -4.7088 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1022 HT HOH 199 -6.2227 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1023 OT HOH 200 -7.9290 11.6651 32.7375 1.00 0.00 WATR
-ATOM 1024 HT HOH 200 -7.1720 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1025 HT HOH 200 -8.6859 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1026 OT HOH 201 -7.9290 14.1283 -4.2105 1.00 0.00 WATR
-ATOM 1027 HT HOH 201 -7.1720 14.7141 -4.2105 1.00 0.00 WATR
-ATOM 1028 HT HOH 201 -8.6859 14.7141 -4.2105 1.00 0.00 WATR
-ATOM 1029 OT HOH 202 -7.9290 16.5915 8.10548 1.00 0.00 WATR
-ATOM 1030 HT HOH 202 -7.1720 17.1773 8.10548 1.00 0.00 WATR
-ATOM 1031 HT HOH 202 -8.6859 17.1773 8.10548 1.00 0.00 WATR
-ATOM 1032 OT HOH 203 -7.9290 14.1283 10.5686 1.00 0.00 WATR
-ATOM 1033 HT HOH 203 -7.1720 14.7141 10.5686 1.00 0.00 WATR
-ATOM 1034 HT HOH 203 -8.6859 14.7141 10.5686 1.00 0.00 WATR
-ATOM 1035 OT HOH 204 -7.9290 16.5915 27.8111 1.00 0.00 WATR
-ATOM 1036 HT HOH 204 -7.1720 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1037 HT HOH 204 -8.6859 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1038 OT HOH 205 -7.9290 14.1283 30.2743 1.00 0.00 WATR
-ATOM 1039 HT HOH 205 -7.1720 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1040 HT HOH 205 -8.6859 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1041 OT HOH 206 -5.4658 16.5915 30.2743 1.00 0.00 WATR
-ATOM 1042 HT HOH 206 -4.7088 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1043 HT HOH 206 -6.2227 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1044 SOD ION 207 -7.9290 16.5915 32.7375 1.00 0.00 SALT
-ATOM 1045 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR
-ATOM 1046 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1047 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1048 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1049 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1050 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1051 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1052 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1053 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1054 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1055 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1056 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1057 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR
-ATOM 1058 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1059 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1060 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1061 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1062 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1063 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR
-ATOM 1064 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1065 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1066 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1067 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1068 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1069 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1070 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1071 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1072 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1073 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1074 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1075 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1076 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1077 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1078 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1079 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1080 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1081 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1082 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1083 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1084 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1085 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1086 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1087 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR
-ATOM 1088 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1089 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1090 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1091 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1092 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1093 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR
-ATOM 1094 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1095 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1096 OT HOH 225 -0.5393 1.81228 -4.2105 1.00 0.00 WATR
-ATOM 1097 HT HOH 225 0.21755 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1098 HT HOH 225 -1.2963 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1099 OT HOH 226 -0.5393 -0.6509 -1.7473 1.00 0.00 WATR
-ATOM 1100 HT HOH 226 0.21755 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1101 HT HOH 226 -1.2963 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1102 OT HOH 227 -3.0026 1.81228 -1.7473 1.00 0.00 WATR
-ATOM 1103 HT HOH 227 -2.2456 2.39816 -1.7473 1.00 0.00 WATR
-ATOM 1104 HT HOH 227 -3.7595 2.39816 -1.7473 1.00 0.00 WATR
-ATOM 1105 OT HOH 228 -3.0026 -0.6509 0.71587 1.00 0.00 WATR
-ATOM 1106 HT HOH 228 -2.2456 -0.0650 0.71587 1.00 0.00 WATR
-ATOM 1107 HT HOH 228 -3.7595 -0.0650 0.71587 1.00 0.00 WATR
-ATOM 1108 OT HOH 229 -0.5393 1.81228 0.71587 1.00 0.00 WATR
-ATOM 1109 HT HOH 229 0.21755 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1110 HT HOH 229 -1.2963 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1111 OT HOH 230 -0.5393 -0.6509 3.17907 1.00 0.00 WATR
-ATOM 1112 HT HOH 230 0.21755 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1113 HT HOH 230 -1.2963 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1114 OT HOH 231 -3.0026 1.81228 3.17907 1.00 0.00 WATR
-ATOM 1115 HT HOH 231 -2.2456 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1116 HT HOH 231 -3.7595 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1117 OT HOH 232 -3.0026 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 1118 HT HOH 232 -2.2456 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1119 HT HOH 232 -3.7595 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1120 OT HOH 233 -0.5393 1.81228 5.64228 1.00 0.00 WATR
-ATOM 1121 HT HOH 233 0.21755 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1122 HT HOH 233 -1.2963 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1123 OT HOH 234 -0.5393 -0.6509 8.10548 1.00 0.00 WATR
-ATOM 1124 HT HOH 234 0.21755 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1125 HT HOH 234 -1.2963 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1126 OT HOH 235 -3.0026 1.81228 8.10548 1.00 0.00 WATR
-ATOM 1127 HT HOH 235 -2.2456 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1128 HT HOH 235 -3.7595 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1129 OT HOH 236 -3.0026 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 1130 HT HOH 236 -2.2456 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1131 HT HOH 236 -3.7595 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1132 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR
-ATOM 1133 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1134 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1135 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR
-ATOM 1136 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1137 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1138 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 1139 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1140 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1141 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 1142 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1143 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1144 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 1145 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1146 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1147 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR
-ATOM 1148 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1149 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1150 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 1151 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1152 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1153 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR
-ATOM 1154 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1155 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1156 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 1157 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1158 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1159 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR
-ATOM 1160 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1161 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1162 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 1163 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1164 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1165 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR
-ATOM 1166 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1167 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1168 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 1169 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1170 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1171 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1172 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1173 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1174 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 1175 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1176 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1177 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1178 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1179 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1180 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR
-ATOM 1181 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR
-ATOM 1182 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR
-ATOM 1183 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR
-ATOM 1184 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR
-ATOM 1185 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR
-ATOM 1186 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1187 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1188 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1189 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1190 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1191 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1192 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1193 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1194 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1195 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR
-ATOM 1196 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1197 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1198 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1199 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1200 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1201 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1202 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1203 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1204 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1205 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1206 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1207 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1208 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1209 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1210 OT HOH 263 -0.5393 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1211 HT HOH 263 0.21755 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1212 HT HOH 263 -1.2963 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1213 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1214 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1215 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1216 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1217 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1218 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1219 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1220 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1221 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1222 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1223 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1224 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1225 OT HOH 268 -3.0026 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1226 HT HOH 268 -2.2456 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1227 HT HOH 268 -3.7595 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1228 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR
-ATOM 1229 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1230 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR
-ATOM 1231 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1232 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1233 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1234 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1235 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1236 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1237 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1238 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1239 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1240 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1241 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1242 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1243 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR
-ATOM 1244 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1245 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1246 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1247 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1248 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1249 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1250 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1251 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1252 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1253 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1254 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1255 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1256 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1257 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1258 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1259 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1260 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1261 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1262 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1263 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1264 SOD ION 281 -0.5393 19.0547 32.7375 1.00 0.00 SALT
-ATOM 1265 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1266 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1267 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1268 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR
-ATOM 1269 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1270 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1271 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR
-ATOM 1272 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1273 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR
-ATOM 1274 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 1275 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1276 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1277 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR
-ATOM 1278 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1279 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR
-ATOM 1280 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR
-ATOM 1281 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1282 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR
-ATOM 1283 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR
-ATOM 1284 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1285 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR
-ATOM 1286 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR
-ATOM 1287 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1288 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR
-ATOM 1289 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR
-ATOM 1290 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1291 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR
-ATOM 1292 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR
-ATOM 1293 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1294 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR
-ATOM 1295 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR
-ATOM 1296 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR
-ATOM 1297 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR
-ATOM 1298 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR
-ATOM 1299 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR
-ATOM 1300 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR
-ATOM 1301 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR
-ATOM 1302 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR
-ATOM 1303 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR
-ATOM 1304 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR
-ATOM 1305 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1306 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR
-ATOM 1307 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR
-ATOM 1308 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1309 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR
-ATOM 1310 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR
-ATOM 1311 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR
-ATOM 1312 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR
-ATOM 1313 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR
-ATOM 1314 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1315 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR
-ATOM 1316 OT HOH 299 1.92380 1.81228 22.8847 1.00 0.00 WATR
-ATOM 1317 HT HOH 299 2.68075 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1318 HT HOH 299 1.16685 2.39816 22.8847 1.00 0.00 WATR
-ATOM 1319 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR
-ATOM 1320 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1321 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR
-ATOM 1322 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR
-ATOM 1323 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1324 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR
-ATOM 1325 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR
-ATOM 1326 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1327 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR
-ATOM 1328 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR
-ATOM 1329 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1330 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR
-ATOM 1331 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR
-ATOM 1332 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1333 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR
-ATOM 1334 SOD ION 305 4.38701 1.81228 30.2743 1.00 0.00 SALT
-ATOM 1335 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 1336 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1337 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1338 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1339 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1340 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1341 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR
-ATOM 1342 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1343 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR
-ATOM 1344 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1345 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1346 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1347 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1348 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1349 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1350 SOD ION 311 1.92380 6.73869 8.10548 1.00 0.00 SALT
-ATOM 1351 OT HOH 312 1.92380 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1352 HT HOH 312 2.68075 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1353 HT HOH 312 1.16685 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1354 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR
-ATOM 1355 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1356 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1357 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1358 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1359 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1360 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR
-ATOM 1361 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1362 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1363 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR
-ATOM 1364 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1365 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1366 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR
-ATOM 1367 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1368 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1369 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR
-ATOM 1370 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1371 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1372 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR
-ATOM 1373 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1374 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1375 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR
-ATOM 1376 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1377 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1378 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR
-ATOM 1379 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1380 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1381 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR
-ATOM 1382 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1383 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1384 SOD ION 323 4.38701 4.27548 27.8111 1.00 0.00 SALT
-ATOM 1385 SOD ION 324 1.92380 6.73869 27.8111 1.00 0.00 SALT
-ATOM 1386 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1387 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1388 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1389 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1390 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1391 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1392 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1393 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1394 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1395 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1396 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1397 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1398 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR
-ATOM 1399 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1400 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1401 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR
-ATOM 1402 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1403 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1404 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR
-ATOM 1405 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1406 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1407 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR
-ATOM 1408 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1409 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1410 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR
-ATOM 1411 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1412 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1413 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR
-ATOM 1414 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1415 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1416 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR
-ATOM 1417 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1418 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1419 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR
-ATOM 1420 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1421 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1422 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR
-ATOM 1423 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1424 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1425 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR
-ATOM 1426 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1427 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1428 SOD ION 339 4.38701 9.20189 27.8111 1.00 0.00 SALT
-ATOM 1429 SOD ION 340 1.92380 9.20189 30.2743 1.00 0.00 SALT
-ATOM 1430 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR
-ATOM 1431 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1432 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1433 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1434 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1435 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1436 OT HOH 343 1.92380 11.6651 32.7375 1.00 0.00 WATR
-ATOM 1437 HT HOH 343 2.68075 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1438 HT HOH 343 1.16685 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1439 OT HOH 344 4.38701 16.5915 -4.2105 1.00 0.00 WATR
-ATOM 1440 HT HOH 344 5.14396 17.1773 -4.2105 1.00 0.00 WATR
-ATOM 1441 HT HOH 344 3.63006 17.1773 -4.2105 1.00 0.00 WATR
-ATOM 1442 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR
-ATOM 1443 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 1444 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR
-ATOM 1445 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR
-ATOM 1446 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR
-ATOM 1447 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR
-ATOM 1448 OT HOH 347 1.92380 16.5915 3.17907 1.00 0.00 WATR
-ATOM 1449 HT HOH 347 2.68075 17.1773 3.17907 1.00 0.00 WATR
-ATOM 1450 HT HOH 347 1.16685 17.1773 3.17907 1.00 0.00 WATR
-ATOM 1451 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR
-ATOM 1452 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1453 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1454 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR
-ATOM 1455 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1456 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1457 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR
-ATOM 1458 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1459 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1460 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR
-ATOM 1461 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1462 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1463 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR
-ATOM 1464 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1465 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1466 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR
-ATOM 1467 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1468 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1469 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR
-ATOM 1470 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1471 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1472 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR
-ATOM 1473 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1474 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1475 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR
-ATOM 1476 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1477 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1478 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR
-ATOM 1479 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1480 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1481 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR
-ATOM 1482 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1483 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1484 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR
-ATOM 1485 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1486 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1487 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR
-ATOM 1488 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1489 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1490 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR
-ATOM 1491 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1492 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1493 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1494 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1495 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1496 OT HOH 363 4.38701 19.0547 -1.7473 1.00 0.00 WATR
-ATOM 1497 HT HOH 363 5.14396 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1498 HT HOH 363 3.63006 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1499 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1500 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1501 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1502 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR
-ATOM 1503 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1504 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1505 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1506 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1507 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1508 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1509 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1510 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1511 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1512 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1513 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1514 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1515 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1516 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1517 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR
-ATOM 1518 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1519 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1520 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR
-ATOM 1521 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1522 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1523 SOD ION 372 1.92380 19.0547 15.4951 1.00 0.00 SALT
-ATOM 1524 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1525 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1526 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1527 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR
-ATOM 1528 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1529 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1530 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1531 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1532 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1533 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR
-ATOM 1534 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1535 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1536 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1537 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1538 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1539 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR
-ATOM 1540 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1541 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1542 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1543 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1544 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1545 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR
-ATOM 1546 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1547 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1548 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1549 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1550 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1551 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1552 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1553 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1554 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1555 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1556 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1557 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR
-ATOM 1558 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1559 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR
-ATOM 1560 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR
-ATOM 1561 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1562 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR
-ATOM 1563 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR
-ATOM 1564 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1565 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR
-ATOM 1566 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR
-ATOM 1567 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1568 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR
-ATOM 1569 OT HOH 388 6.85021 -0.6509 -4.2105 1.00 0.00 WATR
-ATOM 1570 HT HOH 388 7.60716 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1571 HT HOH 388 6.09326 -0.0650 -4.2105 1.00 0.00 WATR
-ATOM 1572 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR
-ATOM 1573 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1574 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR
-ATOM 1575 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR
-ATOM 1576 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1577 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR
-ATOM 1578 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR
-ATOM 1579 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1580 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR
-ATOM 1581 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR
-ATOM 1582 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1583 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR
-ATOM 1584 OT HOH 393 6.85021 -0.6509 5.64228 1.00 0.00 WATR
-ATOM 1585 HT HOH 393 7.60716 -0.0650 5.64228 1.00 0.00 WATR
-ATOM 1586 HT HOH 393 6.09326 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 903 SOD ION 160 -7.9290 1.81228 3.17907 1.00 0.00 SALT
+ATOM 904 OT HOH 161 -7.9290 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 905 HT HOH 161 -7.1720 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 906 HT HOH 161 -8.6859 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 907 OT HOH 162 -5.4658 1.81228 5.64228 1.00 0.00 WATR
+ATOM 908 HT HOH 162 -4.7088 2.39816 5.64228 1.00 0.00 WATR
+ATOM 909 HT HOH 162 -6.2227 2.39816 5.64228 1.00 0.00 WATR
+ATOM 910 OT HOH 163 -5.4658 -0.6509 8.10548 1.00 0.00 WATR
+ATOM 911 HT HOH 163 -4.7088 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 912 HT HOH 163 -6.2227 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 913 OT HOH 164 -7.9290 -0.6509 10.5686 1.00 0.00 WATR
+ATOM 914 HT HOH 164 -7.1720 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 915 HT HOH 164 -8.6859 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 916 OT HOH 165 -5.4658 1.81228 10.5686 1.00 0.00 WATR
+ATOM 917 HT HOH 165 -4.7088 2.39816 10.5686 1.00 0.00 WATR
+ATOM 918 HT HOH 165 -6.2227 2.39816 10.5686 1.00 0.00 WATR
+ATOM 919 OT HOH 166 -5.4658 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 920 HT HOH 166 -4.7088 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 921 HT HOH 166 -6.2227 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 922 OT HOH 167 -7.9290 1.81228 17.9583 1.00 0.00 WATR
+ATOM 923 HT HOH 167 -7.1720 2.39816 17.9583 1.00 0.00 WATR
+ATOM 924 HT HOH 167 -8.6859 2.39816 17.9583 1.00 0.00 WATR
+ATOM 925 OT HOH 168 -7.9290 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 926 HT HOH 168 -7.1720 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 927 HT HOH 168 -8.6859 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 928 OT HOH 169 -5.4658 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 929 HT HOH 169 -4.7088 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 930 HT HOH 169 -6.2227 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 931 OT HOH 170 -7.9290 1.81228 22.8847 1.00 0.00 WATR
+ATOM 932 HT HOH 170 -7.1720 2.39816 22.8847 1.00 0.00 WATR
+ATOM 933 HT HOH 170 -8.6859 2.39816 22.8847 1.00 0.00 WATR
+ATOM 934 OT HOH 171 -7.9290 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 935 HT HOH 171 -7.1720 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 936 HT HOH 171 -8.6859 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 937 OT HOH 172 -5.4658 1.81228 25.3479 1.00 0.00 WATR
+ATOM 938 HT HOH 172 -4.7088 2.39816 25.3479 1.00 0.00 WATR
+ATOM 939 HT HOH 172 -6.2227 2.39816 25.3479 1.00 0.00 WATR
+ATOM 940 OT HOH 173 -5.4658 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 941 HT HOH 173 -4.7088 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 942 HT HOH 173 -6.2227 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 943 OT HOH 174 -7.9290 1.81228 27.8111 1.00 0.00 WATR
+ATOM 944 HT HOH 174 -7.1720 2.39816 27.8111 1.00 0.00 WATR
+ATOM 945 HT HOH 174 -8.6859 2.39816 27.8111 1.00 0.00 WATR
+ATOM 946 OT HOH 175 -7.9290 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 947 HT HOH 175 -7.1720 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 948 HT HOH 175 -8.6859 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 949 OT HOH 176 -5.4658 1.81228 30.2743 1.00 0.00 WATR
+ATOM 950 HT HOH 176 -4.7088 2.39816 30.2743 1.00 0.00 WATR
+ATOM 951 HT HOH 176 -6.2227 2.39816 30.2743 1.00 0.00 WATR
+ATOM 952 OT HOH 177 -5.4658 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 953 HT HOH 177 -4.7088 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 954 HT HOH 177 -6.2227 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 955 OT HOH 178 -7.9290 1.81228 32.7375 1.00 0.00 WATR
+ATOM 956 HT HOH 178 -7.1720 2.39816 32.7375 1.00 0.00 WATR
+ATOM 957 HT HOH 178 -8.6859 2.39816 32.7375 1.00 0.00 WATR
+ATOM 958 SOD ION 179 -7.9290 4.27548 -4.2105 1.00 0.00 SALT
+ATOM 959 OT HOH 180 -5.4658 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 960 HT HOH 180 -4.7088 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 961 HT HOH 180 -6.2227 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 962 OT HOH 181 -5.4658 4.27548 -1.7473 1.00 0.00 WATR
+ATOM 963 HT HOH 181 -4.7088 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 964 HT HOH 181 -6.2227 4.86136 -1.7473 1.00 0.00 WATR
+ATOM 965 OT HOH 182 -7.9290 6.73869 -1.7473 1.00 0.00 WATR
+ATOM 966 HT HOH 182 -7.1720 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 967 HT HOH 182 -8.6859 7.32457 -1.7473 1.00 0.00 WATR
+ATOM 968 OT HOH 183 -7.9290 4.27548 0.71587 1.00 0.00 WATR
+ATOM 969 HT HOH 183 -7.1720 4.86136 0.71587 1.00 0.00 WATR
+ATOM 970 HT HOH 183 -8.6859 4.86136 0.71587 1.00 0.00 WATR
+ATOM 971 OT HOH 184 -5.4658 6.73869 0.71587 1.00 0.00 WATR
+ATOM 972 HT HOH 184 -4.7088 7.32457 0.71587 1.00 0.00 WATR
+ATOM 973 HT HOH 184 -6.2227 7.32457 0.71587 1.00 0.00 WATR
+ATOM 974 OT HOH 185 -5.4658 4.27548 3.17907 1.00 0.00 WATR
+ATOM 975 HT HOH 185 -4.7088 4.86136 3.17907 1.00 0.00 WATR
+ATOM 976 HT HOH 185 -6.2227 4.86136 3.17907 1.00 0.00 WATR
+ATOM 977 OT HOH 186 -7.9290 6.73869 3.17907 1.00 0.00 WATR
+ATOM 978 HT HOH 186 -7.1720 7.32457 3.17907 1.00 0.00 WATR
+ATOM 979 HT HOH 186 -8.6859 7.32457 3.17907 1.00 0.00 WATR
+ATOM 980 OT HOH 187 -7.9290 4.27548 5.64228 1.00 0.00 WATR
+ATOM 981 HT HOH 187 -7.1720 4.86136 5.64228 1.00 0.00 WATR
+ATOM 982 HT HOH 187 -8.6859 4.86136 5.64228 1.00 0.00 WATR
+ATOM 983 OT HOH 188 -7.9290 6.73869 17.9583 1.00 0.00 WATR
+ATOM 984 HT HOH 188 -7.1720 7.32457 17.9583 1.00 0.00 WATR
+ATOM 985 HT HOH 188 -8.6859 7.32457 17.9583 1.00 0.00 WATR
+ATOM 986 OT HOH 189 -7.9290 4.27548 20.4215 1.00 0.00 WATR
+ATOM 987 HT HOH 189 -7.1720 4.86136 20.4215 1.00 0.00 WATR
+ATOM 988 HT HOH 189 -8.6859 4.86136 20.4215 1.00 0.00 WATR
+ATOM 989 OT HOH 190 -7.9290 4.27548 25.3479 1.00 0.00 WATR
+ATOM 990 HT HOH 190 -7.1720 4.86136 25.3479 1.00 0.00 WATR
+ATOM 991 HT HOH 190 -8.6859 4.86136 25.3479 1.00 0.00 WATR
+ATOM 992 OT HOH 191 -5.4658 4.27548 27.8111 1.00 0.00 WATR
+ATOM 993 HT HOH 191 -4.7088 4.86136 27.8111 1.00 0.00 WATR
+ATOM 994 HT HOH 191 -6.2227 4.86136 27.8111 1.00 0.00 WATR
+ATOM 995 OT HOH 192 -7.9290 4.27548 30.2743 1.00 0.00 WATR
+ATOM 996 HT HOH 192 -7.1720 4.86136 30.2743 1.00 0.00 WATR
+ATOM 997 HT HOH 192 -8.6859 4.86136 30.2743 1.00 0.00 WATR
+ATOM 998 OT HOH 193 -5.4658 6.73869 30.2743 1.00 0.00 WATR
+ATOM 999 HT HOH 193 -4.7088 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1000 HT HOH 193 -6.2227 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1001 OT HOH 194 -5.4658 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1002 HT HOH 194 -4.7088 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1003 HT HOH 194 -6.2227 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1004 OT HOH 195 -7.9290 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1005 HT HOH 195 -7.1720 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1006 HT HOH 195 -8.6859 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1007 OT HOH 196 -7.9290 9.20189 -4.2105 1.00 0.00 WATR
+ATOM 1008 HT HOH 196 -7.1720 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1009 HT HOH 196 -8.6859 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1010 OT HOH 197 -7.9290 9.20189 0.71587 1.00 0.00 WATR
+ATOM 1011 HT HOH 197 -7.1720 9.78777 0.71587 1.00 0.00 WATR
+ATOM 1012 HT HOH 197 -8.6859 9.78777 0.71587 1.00 0.00 WATR
+ATOM 1013 OT HOH 198 -7.9290 9.20189 15.4951 1.00 0.00 WATR
+ATOM 1014 HT HOH 198 -7.1720 9.78777 15.4951 1.00 0.00 WATR
+ATOM 1015 HT HOH 198 -8.6859 9.78777 15.4951 1.00 0.00 WATR
+ATOM 1016 OT HOH 199 -5.4658 9.20189 32.7375 1.00 0.00 WATR
+ATOM 1017 HT HOH 199 -4.7088 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1018 HT HOH 199 -6.2227 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1019 OT HOH 200 -7.9290 11.6651 32.7375 1.00 0.00 WATR
+ATOM 1020 HT HOH 200 -7.1720 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1021 HT HOH 200 -8.6859 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1022 OT HOH 201 -7.9290 14.1283 -4.2105 1.00 0.00 WATR
+ATOM 1023 HT HOH 201 -7.1720 14.7141 -4.2105 1.00 0.00 WATR
+ATOM 1024 HT HOH 201 -8.6859 14.7141 -4.2105 1.00 0.00 WATR
+ATOM 1025 OT HOH 202 -7.9290 16.5915 8.10548 1.00 0.00 WATR
+ATOM 1026 HT HOH 202 -7.1720 17.1773 8.10548 1.00 0.00 WATR
+ATOM 1027 HT HOH 202 -8.6859 17.1773 8.10548 1.00 0.00 WATR
+ATOM 1028 OT HOH 203 -7.9290 14.1283 10.5686 1.00 0.00 WATR
+ATOM 1029 HT HOH 203 -7.1720 14.7141 10.5686 1.00 0.00 WATR
+ATOM 1030 HT HOH 203 -8.6859 14.7141 10.5686 1.00 0.00 WATR
+ATOM 1031 OT HOH 204 -7.9290 16.5915 27.8111 1.00 0.00 WATR
+ATOM 1032 HT HOH 204 -7.1720 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1033 HT HOH 204 -8.6859 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1034 OT HOH 205 -7.9290 14.1283 30.2743 1.00 0.00 WATR
+ATOM 1035 HT HOH 205 -7.1720 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1036 HT HOH 205 -8.6859 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1037 SOD ION 206 -5.4658 16.5915 30.2743 1.00 0.00 SALT
+ATOM 1038 OT HOH 207 -7.9290 16.5915 32.7375 1.00 0.00 WATR
+ATOM 1039 HT HOH 207 -7.1720 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1040 HT HOH 207 -8.6859 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1041 OT HOH 208 -7.9290 19.0547 -4.2105 1.00 0.00 WATR
+ATOM 1042 HT HOH 208 -7.1720 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1043 HT HOH 208 -8.6859 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1044 OT HOH 209 -5.4658 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1045 HT HOH 209 -4.7088 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1046 HT HOH 209 -6.2227 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1047 OT HOH 210 -7.9290 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1048 HT HOH 210 -7.1720 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1049 HT HOH 210 -8.6859 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1050 OT HOH 211 -7.9290 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1051 HT HOH 211 -7.1720 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1052 HT HOH 211 -8.6859 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1053 OT HOH 212 -7.9290 19.0547 5.64228 1.00 0.00 WATR
+ATOM 1054 HT HOH 212 -7.1720 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1055 HT HOH 212 -8.6859 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1056 OT HOH 213 -5.4658 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1057 HT HOH 213 -4.7088 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1058 HT HOH 213 -6.2227 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1059 OT HOH 214 -7.9290 21.5179 8.10548 1.00 0.00 WATR
+ATOM 1060 HT HOH 214 -7.1720 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1061 HT HOH 214 -8.6859 22.1038 8.10548 1.00 0.00 WATR
+ATOM 1062 OT HOH 215 -5.4658 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1063 HT HOH 215 -4.7088 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1064 HT HOH 215 -6.2227 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1065 OT HOH 216 -7.9290 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1066 HT HOH 216 -7.1720 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1067 HT HOH 216 -8.6859 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1068 OT HOH 217 -5.4658 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1069 HT HOH 217 -4.7088 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1070 HT HOH 217 -6.2227 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1071 OT HOH 218 -5.4658 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1072 HT HOH 218 -4.7088 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1073 HT HOH 218 -6.2227 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1074 OT HOH 219 -7.9290 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1075 HT HOH 219 -7.1720 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1076 HT HOH 219 -8.6859 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1077 OT HOH 220 -7.9290 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1078 HT HOH 220 -7.1720 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1079 HT HOH 220 -8.6859 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1080 OT HOH 221 -5.4658 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1081 HT HOH 221 -4.7088 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1082 HT HOH 221 -6.2227 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1083 OT HOH 222 -5.4658 19.0547 32.7375 1.00 0.00 WATR
+ATOM 1084 HT HOH 222 -4.7088 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1085 HT HOH 222 -6.2227 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1086 OT HOH 223 -7.9290 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1087 HT HOH 223 -7.1720 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1088 HT HOH 223 -8.6859 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1089 OT HOH 224 -3.0026 -0.6509 -4.2105 1.00 0.00 WATR
+ATOM 1090 HT HOH 224 -2.2456 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1091 HT HOH 224 -3.7595 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1092 OT HOH 225 -0.5393 1.81228 -4.2105 1.00 0.00 WATR
+ATOM 1093 HT HOH 225 0.21755 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1094 HT HOH 225 -1.2963 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1095 OT HOH 226 -0.5393 -0.6509 -1.7473 1.00 0.00 WATR
+ATOM 1096 HT HOH 226 0.21755 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1097 HT HOH 226 -1.2963 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1098 OT HOH 227 -3.0026 1.81228 -1.7473 1.00 0.00 WATR
+ATOM 1099 HT HOH 227 -2.2456 2.39816 -1.7473 1.00 0.00 WATR
+ATOM 1100 HT HOH 227 -3.7595 2.39816 -1.7473 1.00 0.00 WATR
+ATOM 1101 OT HOH 228 -3.0026 -0.6509 0.71587 1.00 0.00 WATR
+ATOM 1102 HT HOH 228 -2.2456 -0.0650 0.71587 1.00 0.00 WATR
+ATOM 1103 HT HOH 228 -3.7595 -0.0650 0.71587 1.00 0.00 WATR
+ATOM 1104 OT HOH 229 -0.5393 1.81228 0.71587 1.00 0.00 WATR
+ATOM 1105 HT HOH 229 0.21755 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1106 HT HOH 229 -1.2963 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1107 OT HOH 230 -0.5393 -0.6509 3.17907 1.00 0.00 WATR
+ATOM 1108 HT HOH 230 0.21755 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1109 HT HOH 230 -1.2963 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1110 OT HOH 231 -3.0026 1.81228 3.17907 1.00 0.00 WATR
+ATOM 1111 HT HOH 231 -2.2456 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1112 HT HOH 231 -3.7595 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1113 OT HOH 232 -3.0026 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 1114 HT HOH 232 -2.2456 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1115 HT HOH 232 -3.7595 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1116 OT HOH 233 -0.5393 1.81228 5.64228 1.00 0.00 WATR
+ATOM 1117 HT HOH 233 0.21755 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1118 HT HOH 233 -1.2963 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1119 OT HOH 234 -0.5393 -0.6509 8.10548 1.00 0.00 WATR
+ATOM 1120 HT HOH 234 0.21755 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1121 HT HOH 234 -1.2963 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1122 OT HOH 235 -3.0026 1.81228 8.10548 1.00 0.00 WATR
+ATOM 1123 HT HOH 235 -2.2456 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1124 HT HOH 235 -3.7595 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1125 OT HOH 236 -3.0026 -0.6509 10.5686 1.00 0.00 WATR
+ATOM 1126 HT HOH 236 -2.2456 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1127 HT HOH 236 -3.7595 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1128 OT HOH 237 -0.5393 1.81228 10.5686 1.00 0.00 WATR
+ATOM 1129 HT HOH 237 0.21755 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1130 HT HOH 237 -1.2963 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1131 OT HOH 238 -0.5393 -0.6509 13.0318 1.00 0.00 WATR
+ATOM 1132 HT HOH 238 0.21755 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1133 HT HOH 238 -1.2963 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1134 OT HOH 239 -0.5393 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 1135 HT HOH 239 0.21755 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1136 HT HOH 239 -1.2963 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1137 OT HOH 240 -3.0026 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 1138 HT HOH 240 -2.2456 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1139 HT HOH 240 -3.7595 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1140 OT HOH 241 -0.5393 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 1141 HT HOH 241 0.21755 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1142 HT HOH 241 -1.2963 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1143 OT HOH 242 -3.0026 1.81228 22.8847 1.00 0.00 WATR
+ATOM 1144 HT HOH 242 -2.2456 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1145 HT HOH 242 -3.7595 2.39816 22.8847 1.00 0.00 WATR
+ATOM 1146 OT HOH 243 -3.0026 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 1147 HT HOH 243 -2.2456 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1148 HT HOH 243 -3.7595 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1149 OT HOH 244 -0.5393 1.81228 25.3479 1.00 0.00 WATR
+ATOM 1150 HT HOH 244 0.21755 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1151 HT HOH 244 -1.2963 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1152 OT HOH 245 -0.5393 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 1153 HT HOH 245 0.21755 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1154 HT HOH 245 -1.2963 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1155 OT HOH 246 -3.0026 1.81228 27.8111 1.00 0.00 WATR
+ATOM 1156 HT HOH 246 -2.2456 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1157 HT HOH 246 -3.7595 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1158 OT HOH 247 -3.0026 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 1159 HT HOH 247 -2.2456 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1160 HT HOH 247 -3.7595 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1161 OT HOH 248 -0.5393 1.81228 30.2743 1.00 0.00 WATR
+ATOM 1162 HT HOH 248 0.21755 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1163 HT HOH 248 -1.2963 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1164 OT HOH 249 -0.5393 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 1165 HT HOH 249 0.21755 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1166 HT HOH 249 -1.2963 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1167 OT HOH 250 -3.0026 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1168 HT HOH 250 -2.2456 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1169 HT HOH 250 -3.7595 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1170 OT HOH 251 -3.0026 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 1171 HT HOH 251 -2.2456 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1172 HT HOH 251 -3.7595 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1173 OT HOH 252 -0.5393 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1174 HT HOH 252 0.21755 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1175 HT HOH 252 -1.2963 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1176 OT HOH 253 -3.0026 4.27548 0.71587 1.00 0.00 WATR
+ATOM 1177 HT HOH 253 -2.2456 4.86136 0.71587 1.00 0.00 WATR
+ATOM 1178 HT HOH 253 -3.7595 4.86136 0.71587 1.00 0.00 WATR
+ATOM 1179 OT HOH 254 -3.0026 4.27548 5.64228 1.00 0.00 WATR
+ATOM 1180 HT HOH 254 -2.2456 4.86136 5.64228 1.00 0.00 WATR
+ATOM 1181 HT HOH 254 -3.7595 4.86136 5.64228 1.00 0.00 WATR
+ATOM 1182 OT HOH 255 -0.5393 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1183 HT HOH 255 0.21755 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1184 HT HOH 255 -1.2963 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1185 OT HOH 256 -3.0026 4.27548 10.5686 1.00 0.00 WATR
+ATOM 1186 HT HOH 256 -2.2456 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1187 HT HOH 256 -3.7595 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1188 OT HOH 257 -0.5393 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1189 HT HOH 257 0.21755 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1190 HT HOH 257 -1.2963 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1191 OT HOH 258 -0.5393 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1192 HT HOH 258 0.21755 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1193 HT HOH 258 -1.2963 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1194 OT HOH 259 -3.0026 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1195 HT HOH 259 -2.2456 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1196 HT HOH 259 -3.7595 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1197 OT HOH 260 -0.5393 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1198 HT HOH 260 0.21755 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1199 HT HOH 260 -1.2963 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1200 OT HOH 261 -0.5393 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1201 HT HOH 261 0.21755 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1202 HT HOH 261 -1.2963 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1203 OT HOH 262 -3.0026 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1204 HT HOH 262 -2.2456 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1205 HT HOH 262 -3.7595 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1206 OT HOH 263 -0.5393 9.20189 32.7375 1.00 0.00 WATR
+ATOM 1207 HT HOH 263 0.21755 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1208 HT HOH 263 -1.2963 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1209 OT HOH 264 -0.5393 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1210 HT HOH 264 0.21755 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1211 HT HOH 264 -1.2963 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1212 OT HOH 265 -3.0026 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1213 HT HOH 265 -2.2456 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1214 HT HOH 265 -3.7595 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1215 OT HOH 266 -0.5393 21.5179 0.71587 1.00 0.00 WATR
+ATOM 1216 HT HOH 266 0.21755 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1217 HT HOH 266 -1.2963 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1218 OT HOH 267 -0.5393 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1219 HT HOH 267 0.21755 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1220 HT HOH 267 -1.2963 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1221 OT HOH 268 -3.0026 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1222 HT HOH 268 -2.2456 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1223 HT HOH 268 -3.7595 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1224 OT HOH 269 -3.0026 19.0547 5.64228 1.00 0.00 WATR
+ATOM 1225 HT HOH 269 -2.2456 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1226 HT HOH 269 -3.7595 19.6406 5.64228 1.00 0.00 WATR
+ATOM 1227 OT HOH 270 -0.5393 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1228 HT HOH 270 0.21755 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1229 HT HOH 270 -1.2963 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1230 OT HOH 271 -0.5393 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1231 HT HOH 271 0.21755 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1232 HT HOH 271 -1.2963 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1233 OT HOH 272 -3.0026 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1234 HT HOH 272 -2.2456 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1235 HT HOH 272 -3.7595 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1236 OT HOH 273 -0.5393 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1237 HT HOH 273 0.21755 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1238 HT HOH 273 -1.2963 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1239 OT HOH 274 -0.5393 19.0547 22.8847 1.00 0.00 WATR
+ATOM 1240 HT HOH 274 0.21755 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1241 HT HOH 274 -1.2963 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1242 OT HOH 275 -3.0026 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1243 HT HOH 275 -2.2456 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1244 HT HOH 275 -3.7595 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1245 OT HOH 276 -0.5393 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1246 HT HOH 276 0.21755 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1247 HT HOH 276 -1.2963 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1248 OT HOH 277 -0.5393 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1249 HT HOH 277 0.21755 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1250 HT HOH 277 -1.2963 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1251 OT HOH 278 -3.0026 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1252 HT HOH 278 -2.2456 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1253 HT HOH 278 -3.7595 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1254 OT HOH 279 -3.0026 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1255 HT HOH 279 -2.2456 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1256 HT HOH 279 -3.7595 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1257 OT HOH 280 -0.5393 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1258 HT HOH 280 0.21755 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1259 HT HOH 280 -1.2963 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1260 SOD ION 281 -0.5393 19.0547 32.7375 1.00 0.00 SALT
+ATOM 1261 OT HOH 282 -3.0026 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1262 HT HOH 282 -2.2456 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1263 HT HOH 282 -3.7595 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1264 OT HOH 283 1.92380 -0.6509 -4.2105 1.00 0.00 WATR
+ATOM 1265 HT HOH 283 2.68075 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1266 HT HOH 283 1.16685 -0.0650 -4.2105 1.00 0.00 WATR
+ATOM 1267 OT HOH 284 1.92380 1.81228 3.17907 1.00 0.00 WATR
+ATOM 1268 HT HOH 284 2.68075 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1269 HT HOH 284 1.16685 2.39816 3.17907 1.00 0.00 WATR
+ATOM 1270 OT HOH 285 1.92380 -0.6509 5.64228 1.00 0.00 WATR
+ATOM 1271 HT HOH 285 2.68075 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1272 HT HOH 285 1.16685 -0.0650 5.64228 1.00 0.00 WATR
+ATOM 1273 OT HOH 286 4.38701 1.81228 5.64228 1.00 0.00 WATR
+ATOM 1274 HT HOH 286 5.14396 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1275 HT HOH 286 3.63006 2.39816 5.64228 1.00 0.00 WATR
+ATOM 1276 OT HOH 287 4.38701 -0.6509 8.10548 1.00 0.00 WATR
+ATOM 1277 HT HOH 287 5.14396 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1278 HT HOH 287 3.63006 -0.0650 8.10548 1.00 0.00 WATR
+ATOM 1279 OT HOH 288 1.92380 1.81228 8.10548 1.00 0.00 WATR
+ATOM 1280 HT HOH 288 2.68075 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1281 HT HOH 288 1.16685 2.39816 8.10548 1.00 0.00 WATR
+ATOM 1282 OT HOH 289 1.92380 -0.6509 10.5686 1.00 0.00 WATR
+ATOM 1283 HT HOH 289 2.68075 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1284 HT HOH 289 1.16685 -0.0650 10.5686 1.00 0.00 WATR
+ATOM 1285 OT HOH 290 4.38701 1.81228 10.5686 1.00 0.00 WATR
+ATOM 1286 HT HOH 290 5.14396 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1287 HT HOH 290 3.63006 2.39816 10.5686 1.00 0.00 WATR
+ATOM 1288 OT HOH 291 4.38701 -0.6509 13.0318 1.00 0.00 WATR
+ATOM 1289 HT HOH 291 5.14396 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1290 HT HOH 291 3.63006 -0.0650 13.0318 1.00 0.00 WATR
+ATOM 1291 OT HOH 292 1.92380 1.81228 13.0318 1.00 0.00 WATR
+ATOM 1292 HT HOH 292 2.68075 2.39816 13.0318 1.00 0.00 WATR
+ATOM 1293 HT HOH 292 1.16685 2.39816 13.0318 1.00 0.00 WATR
+ATOM 1294 OT HOH 293 1.92380 -0.6509 15.4951 1.00 0.00 WATR
+ATOM 1295 HT HOH 293 2.68075 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 1296 HT HOH 293 1.16685 -0.0650 15.4951 1.00 0.00 WATR
+ATOM 1297 OT HOH 294 4.38701 1.81228 15.4951 1.00 0.00 WATR
+ATOM 1298 HT HOH 294 5.14396 2.39816 15.4951 1.00 0.00 WATR
+ATOM 1299 HT HOH 294 3.63006 2.39816 15.4951 1.00 0.00 WATR
+ATOM 1300 OT HOH 295 4.38701 -0.6509 17.9583 1.00 0.00 WATR
+ATOM 1301 HT HOH 295 5.14396 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1302 HT HOH 295 3.63006 -0.0650 17.9583 1.00 0.00 WATR
+ATOM 1303 OT HOH 296 1.92380 -0.6509 20.4215 1.00 0.00 WATR
+ATOM 1304 HT HOH 296 2.68075 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1305 HT HOH 296 1.16685 -0.0650 20.4215 1.00 0.00 WATR
+ATOM 1306 OT HOH 297 4.38701 1.81228 20.4215 1.00 0.00 WATR
+ATOM 1307 HT HOH 297 5.14396 2.39816 20.4215 1.00 0.00 WATR
+ATOM 1308 HT HOH 297 3.63006 2.39816 20.4215 1.00 0.00 WATR
+ATOM 1309 OT HOH 298 4.38701 -0.6509 22.8847 1.00 0.00 WATR
+ATOM 1310 HT HOH 298 5.14396 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1311 HT HOH 298 3.63006 -0.0650 22.8847 1.00 0.00 WATR
+ATOM 1312 SOD ION 299 1.92380 1.81228 22.8847 1.00 0.00 SALT
+ATOM 1313 OT HOH 300 1.92380 -0.6509 25.3479 1.00 0.00 WATR
+ATOM 1314 HT HOH 300 2.68075 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1315 HT HOH 300 1.16685 -0.0650 25.3479 1.00 0.00 WATR
+ATOM 1316 OT HOH 301 4.38701 1.81228 25.3479 1.00 0.00 WATR
+ATOM 1317 HT HOH 301 5.14396 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1318 HT HOH 301 3.63006 2.39816 25.3479 1.00 0.00 WATR
+ATOM 1319 OT HOH 302 4.38701 -0.6509 27.8111 1.00 0.00 WATR
+ATOM 1320 HT HOH 302 5.14396 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1321 HT HOH 302 3.63006 -0.0650 27.8111 1.00 0.00 WATR
+ATOM 1322 OT HOH 303 1.92380 1.81228 27.8111 1.00 0.00 WATR
+ATOM 1323 HT HOH 303 2.68075 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1324 HT HOH 303 1.16685 2.39816 27.8111 1.00 0.00 WATR
+ATOM 1325 OT HOH 304 1.92380 -0.6509 30.2743 1.00 0.00 WATR
+ATOM 1326 HT HOH 304 2.68075 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1327 HT HOH 304 1.16685 -0.0650 30.2743 1.00 0.00 WATR
+ATOM 1328 OT HOH 305 4.38701 1.81228 30.2743 1.00 0.00 WATR
+ATOM 1329 HT HOH 305 5.14396 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1330 HT HOH 305 3.63006 2.39816 30.2743 1.00 0.00 WATR
+ATOM 1331 OT HOH 306 4.38701 -0.6509 32.7375 1.00 0.00 WATR
+ATOM 1332 HT HOH 306 5.14396 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1333 HT HOH 306 3.63006 -0.0650 32.7375 1.00 0.00 WATR
+ATOM 1334 OT HOH 307 1.92380 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1335 HT HOH 307 2.68075 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1336 HT HOH 307 1.16685 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1337 OT HOH 308 1.92380 4.27548 -4.2105 1.00 0.00 WATR
+ATOM 1338 HT HOH 308 2.68075 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1339 HT HOH 308 1.16685 4.86136 -4.2105 1.00 0.00 WATR
+ATOM 1340 OT HOH 309 4.38701 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1341 HT HOH 309 5.14396 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1342 HT HOH 309 3.63006 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1343 OT HOH 310 4.38701 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1344 HT HOH 310 5.14396 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1345 HT HOH 310 3.63006 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1346 OT HOH 311 1.92380 6.73869 8.10548 1.00 0.00 WATR
+ATOM 1347 HT HOH 311 2.68075 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1348 HT HOH 311 1.16685 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1349 OT HOH 312 1.92380 4.27548 10.5686 1.00 0.00 WATR
+ATOM 1350 HT HOH 312 2.68075 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1351 HT HOH 312 1.16685 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1352 OT HOH 313 4.38701 6.73869 10.5686 1.00 0.00 WATR
+ATOM 1353 HT HOH 313 5.14396 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1354 HT HOH 313 3.63006 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1355 OT HOH 314 4.38701 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1356 HT HOH 314 5.14396 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1357 HT HOH 314 3.63006 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1358 OT HOH 315 1.92380 6.73869 13.0318 1.00 0.00 WATR
+ATOM 1359 HT HOH 315 2.68075 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1360 HT HOH 315 1.16685 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1361 OT HOH 316 1.92380 4.27548 15.4951 1.00 0.00 WATR
+ATOM 1362 HT HOH 316 2.68075 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1363 HT HOH 316 1.16685 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1364 OT HOH 317 4.38701 6.73869 15.4951 1.00 0.00 WATR
+ATOM 1365 HT HOH 317 5.14396 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1366 HT HOH 317 3.63006 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1367 OT HOH 318 4.38701 4.27548 17.9583 1.00 0.00 WATR
+ATOM 1368 HT HOH 318 5.14396 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1369 HT HOH 318 3.63006 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1370 OT HOH 319 4.38701 6.73869 20.4215 1.00 0.00 WATR
+ATOM 1371 HT HOH 319 5.14396 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1372 HT HOH 319 3.63006 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1373 OT HOH 320 4.38701 4.27548 22.8847 1.00 0.00 WATR
+ATOM 1374 HT HOH 320 5.14396 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1375 HT HOH 320 3.63006 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1376 OT HOH 321 1.92380 4.27548 25.3479 1.00 0.00 WATR
+ATOM 1377 HT HOH 321 2.68075 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1378 HT HOH 321 1.16685 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1379 OT HOH 322 4.38701 6.73869 25.3479 1.00 0.00 WATR
+ATOM 1380 HT HOH 322 5.14396 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1381 HT HOH 322 3.63006 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1382 OT HOH 323 4.38701 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1383 HT HOH 323 5.14396 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1384 HT HOH 323 3.63006 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1385 OT HOH 324 1.92380 6.73869 27.8111 1.00 0.00 WATR
+ATOM 1386 HT HOH 324 2.68075 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1387 HT HOH 324 1.16685 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1388 OT HOH 325 1.92380 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1389 HT HOH 325 2.68075 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1390 HT HOH 325 1.16685 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1391 OT HOH 326 4.38701 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1392 HT HOH 326 5.14396 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1393 HT HOH 326 3.63006 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1394 OT HOH 327 4.38701 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1395 HT HOH 327 5.14396 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1396 HT HOH 327 3.63006 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1397 OT HOH 328 1.92380 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1398 HT HOH 328 2.68075 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1399 HT HOH 328 1.16685 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1400 OT HOH 329 1.92380 9.20189 -4.2105 1.00 0.00 WATR
+ATOM 1401 HT HOH 329 2.68075 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1402 HT HOH 329 1.16685 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1403 OT HOH 330 4.38701 11.6651 -4.2105 1.00 0.00 WATR
+ATOM 1404 HT HOH 330 5.14396 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1405 HT HOH 330 3.63006 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1406 OT HOH 331 4.38701 9.20189 13.0318 1.00 0.00 WATR
+ATOM 1407 HT HOH 331 5.14396 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1408 HT HOH 331 3.63006 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1409 OT HOH 332 4.38701 11.6651 15.4951 1.00 0.00 WATR
+ATOM 1410 HT HOH 332 5.14396 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1411 HT HOH 332 3.63006 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1412 OT HOH 333 4.38701 9.20189 17.9583 1.00 0.00 WATR
+ATOM 1413 HT HOH 333 5.14396 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1414 HT HOH 333 3.63006 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1415 OT HOH 334 1.92380 11.6651 17.9583 1.00 0.00 WATR
+ATOM 1416 HT HOH 334 2.68075 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1417 HT HOH 334 1.16685 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1418 OT HOH 335 4.38701 11.6651 20.4215 1.00 0.00 WATR
+ATOM 1419 HT HOH 335 5.14396 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1420 HT HOH 335 3.63006 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1421 OT HOH 336 4.38701 9.20189 22.8847 1.00 0.00 WATR
+ATOM 1422 HT HOH 336 5.14396 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1423 HT HOH 336 3.63006 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1424 OT HOH 337 1.92380 11.6651 22.8847 1.00 0.00 WATR
+ATOM 1425 HT HOH 337 2.68075 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1426 HT HOH 337 1.16685 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1427 OT HOH 338 4.38701 11.6651 25.3479 1.00 0.00 WATR
+ATOM 1428 HT HOH 338 5.14396 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1429 HT HOH 338 3.63006 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1430 OT HOH 339 4.38701 9.20189 27.8111 1.00 0.00 WATR
+ATOM 1431 HT HOH 339 5.14396 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1432 HT HOH 339 3.63006 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1433 OT HOH 340 1.92380 9.20189 30.2743 1.00 0.00 WATR
+ATOM 1434 HT HOH 340 2.68075 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1435 HT HOH 340 1.16685 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1436 OT HOH 341 4.38701 11.6651 30.2743 1.00 0.00 WATR
+ATOM 1437 HT HOH 341 5.14396 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1438 HT HOH 341 3.63006 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1439 OT HOH 342 4.38701 9.20189 32.7375 1.00 0.00 WATR
+ATOM 1440 HT HOH 342 5.14396 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1441 HT HOH 342 3.63006 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1442 OT HOH 343 1.92380 11.6651 32.7375 1.00 0.00 WATR
+ATOM 1443 HT HOH 343 2.68075 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1444 HT HOH 343 1.16685 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1445 SOD ION 344 4.38701 16.5915 -4.2105 1.00 0.00 SALT
+ATOM 1446 OT HOH 345 4.38701 14.1283 -1.7473 1.00 0.00 WATR
+ATOM 1447 HT HOH 345 5.14396 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 1448 HT HOH 345 3.63006 14.7141 -1.7473 1.00 0.00 WATR
+ATOM 1449 OT HOH 346 4.38701 16.5915 0.71587 1.00 0.00 WATR
+ATOM 1450 HT HOH 346 5.14396 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1451 HT HOH 346 3.63006 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1452 OT HOH 347 1.92380 16.5915 3.17907 1.00 0.00 WATR
+ATOM 1453 HT HOH 347 2.68075 17.1773 3.17907 1.00 0.00 WATR
+ATOM 1454 HT HOH 347 1.16685 17.1773 3.17907 1.00 0.00 WATR
+ATOM 1455 OT HOH 348 4.38701 16.5915 15.4951 1.00 0.00 WATR
+ATOM 1456 HT HOH 348 5.14396 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1457 HT HOH 348 3.63006 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1458 OT HOH 349 4.38701 14.1283 17.9583 1.00 0.00 WATR
+ATOM 1459 HT HOH 349 5.14396 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1460 HT HOH 349 3.63006 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1461 OT HOH 350 1.92380 16.5915 17.9583 1.00 0.00 WATR
+ATOM 1462 HT HOH 350 2.68075 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1463 HT HOH 350 1.16685 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1464 OT HOH 351 1.92380 14.1283 20.4215 1.00 0.00 WATR
+ATOM 1465 HT HOH 351 2.68075 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1466 HT HOH 351 1.16685 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1467 OT HOH 352 4.38701 16.5915 20.4215 1.00 0.00 WATR
+ATOM 1468 HT HOH 352 5.14396 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1469 HT HOH 352 3.63006 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1470 OT HOH 353 4.38701 14.1283 22.8847 1.00 0.00 WATR
+ATOM 1471 HT HOH 353 5.14396 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1472 HT HOH 353 3.63006 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1473 OT HOH 354 1.92380 16.5915 22.8847 1.00 0.00 WATR
+ATOM 1474 HT HOH 354 2.68075 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1475 HT HOH 354 1.16685 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1476 OT HOH 355 4.38701 16.5915 25.3479 1.00 0.00 WATR
+ATOM 1477 HT HOH 355 5.14396 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1478 HT HOH 355 3.63006 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1479 OT HOH 356 4.38701 14.1283 27.8111 1.00 0.00 WATR
+ATOM 1480 HT HOH 356 5.14396 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1481 HT HOH 356 3.63006 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1482 OT HOH 357 1.92380 16.5915 27.8111 1.00 0.00 WATR
+ATOM 1483 HT HOH 357 2.68075 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1484 HT HOH 357 1.16685 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1485 OT HOH 358 1.92380 14.1283 30.2743 1.00 0.00 WATR
+ATOM 1486 HT HOH 358 2.68075 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1487 HT HOH 358 1.16685 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1488 OT HOH 359 4.38701 16.5915 30.2743 1.00 0.00 WATR
+ATOM 1489 HT HOH 359 5.14396 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1490 HT HOH 359 3.63006 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1491 OT HOH 360 4.38701 14.1283 32.7375 1.00 0.00 WATR
+ATOM 1492 HT HOH 360 5.14396 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1493 HT HOH 360 3.63006 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1494 OT HOH 361 1.92380 16.5915 32.7375 1.00 0.00 WATR
+ATOM 1495 HT HOH 361 2.68075 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1496 HT HOH 361 1.16685 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1497 OT HOH 362 4.38701 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1498 HT HOH 362 5.14396 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1499 HT HOH 362 3.63006 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1500 SOD ION 363 4.38701 19.0547 -1.7473 1.00 0.00 SALT
+ATOM 1501 OT HOH 364 1.92380 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1502 HT HOH 364 2.68075 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1503 HT HOH 364 1.16685 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1504 OT HOH 365 1.92380 19.0547 0.71587 1.00 0.00 WATR
+ATOM 1505 HT HOH 365 2.68075 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1506 HT HOH 365 1.16685 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1507 OT HOH 366 4.38701 21.5179 0.71587 1.00 0.00 WATR
+ATOM 1508 HT HOH 366 5.14396 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1509 HT HOH 366 3.63006 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1510 OT HOH 367 4.38701 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1511 HT HOH 367 5.14396 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1512 HT HOH 367 3.63006 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1513 OT HOH 368 1.92380 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1514 HT HOH 368 2.68075 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1515 HT HOH 368 1.16685 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1516 OT HOH 369 4.38701 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1517 HT HOH 369 5.14396 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1518 HT HOH 369 3.63006 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1519 OT HOH 370 4.38701 21.5179 10.5686 1.00 0.00 WATR
+ATOM 1520 HT HOH 370 5.14396 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1521 HT HOH 370 3.63006 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1522 OT HOH 371 4.38701 19.0547 13.0318 1.00 0.00 WATR
+ATOM 1523 HT HOH 371 5.14396 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1524 HT HOH 371 3.63006 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1525 OT HOH 372 1.92380 19.0547 15.4951 1.00 0.00 WATR
+ATOM 1526 HT HOH 372 2.68075 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1527 HT HOH 372 1.16685 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1528 OT HOH 373 4.38701 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1529 HT HOH 373 5.14396 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1530 HT HOH 373 3.63006 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1531 OT HOH 374 4.38701 19.0547 17.9583 1.00 0.00 WATR
+ATOM 1532 HT HOH 374 5.14396 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1533 HT HOH 374 3.63006 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1534 OT HOH 375 1.92380 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1535 HT HOH 375 2.68075 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1536 HT HOH 375 1.16685 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1537 OT HOH 376 1.92380 19.0547 20.4215 1.00 0.00 WATR
+ATOM 1538 HT HOH 376 2.68075 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1539 HT HOH 376 1.16685 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1540 OT HOH 377 4.38701 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1541 HT HOH 377 5.14396 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1542 HT HOH 377 3.63006 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1543 OT HOH 378 4.38701 19.0547 22.8847 1.00 0.00 WATR
+ATOM 1544 HT HOH 378 5.14396 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1545 HT HOH 378 3.63006 19.6406 22.8847 1.00 0.00 WATR
+ATOM 1546 OT HOH 379 1.92380 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1547 HT HOH 379 2.68075 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1548 HT HOH 379 1.16685 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1549 OT HOH 380 1.92380 19.0547 25.3479 1.00 0.00 WATR
+ATOM 1550 HT HOH 380 2.68075 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1551 HT HOH 380 1.16685 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1552 OT HOH 381 4.38701 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1553 HT HOH 381 5.14396 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1554 HT HOH 381 3.63006 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1555 OT HOH 382 4.38701 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1556 HT HOH 382 5.14396 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1557 HT HOH 382 3.63006 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1558 OT HOH 383 1.92380 21.5179 27.8111 1.00 0.00 WATR
+ATOM 1559 HT HOH 383 2.68075 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1560 HT HOH 383 1.16685 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1561 OT HOH 384 1.92380 19.0547 30.2743 1.00 0.00 WATR
+ATOM 1562 HT HOH 384 2.68075 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1563 HT HOH 384 1.16685 19.6406 30.2743 1.00 0.00 WATR
+ATOM 1564 OT HOH 385 4.38701 21.5179 30.2743 1.00 0.00 WATR
+ATOM 1565 HT HOH 385 5.14396 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1566 HT HOH 385 3.63006 22.1038 30.2743 1.00 0.00 WATR
+ATOM 1567 OT HOH 386 4.38701 19.0547 32.7375 1.00 0.00 WATR
+ATOM 1568 HT HOH 386 5.14396 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1569 HT HOH 386 3.63006 19.6406 32.7375 1.00 0.00 WATR
+ATOM 1570 OT HOH 387 1.92380 21.5179 32.7375 1.00 0.00 WATR
+ATOM 1571 HT HOH 387 2.68075 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1572 HT HOH 387 1.16685 22.1038 32.7375 1.00 0.00 WATR
+ATOM 1573 SOD ION 388 6.85021 -0.6509 -4.2105 1.00 0.00 SALT
+ATOM 1574 OT HOH 389 9.31342 1.81228 -4.2105 1.00 0.00 WATR
+ATOM 1575 HT HOH 389 10.0703 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1576 HT HOH 389 8.55647 2.39816 -4.2105 1.00 0.00 WATR
+ATOM 1577 OT HOH 390 9.31342 -0.6509 -1.7473 1.00 0.00 WATR
+ATOM 1578 HT HOH 390 10.0703 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1579 HT HOH 390 8.55647 -0.0650 -1.7473 1.00 0.00 WATR
+ATOM 1580 OT HOH 391 9.31342 1.81228 0.71587 1.00 0.00 WATR
+ATOM 1581 HT HOH 391 10.0703 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1582 HT HOH 391 8.55647 2.39816 0.71587 1.00 0.00 WATR
+ATOM 1583 OT HOH 392 9.31342 -0.6509 3.17907 1.00 0.00 WATR
+ATOM 1584 HT HOH 392 10.0703 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1585 HT HOH 392 8.55647 -0.0650 3.17907 1.00 0.00 WATR
+ATOM 1586 SOD ION 393 6.85021 -0.6509 5.64228 1.00 0.00 SALT
ATOM 1587 OT HOH 394 9.31342 1.81228 5.64228 1.00 0.00 WATR
ATOM 1588 HT HOH 394 10.0703 2.39816 5.64228 1.00 0.00 WATR
ATOM 1589 HT HOH 394 8.55647 2.39816 5.64228 1.00 0.00 WATR
@@ -1651,160 +1651,160 @@ ATOM 1646 HT HOH 413 6.09326 -0.0650 30.2743 1.00 0.00 WATR
ATOM 1647 OT HOH 414 9.31342 1.81228 30.2743 1.00 0.00 WATR
ATOM 1648 HT HOH 414 10.0703 2.39816 30.2743 1.00 0.00 WATR
ATOM 1649 HT HOH 414 8.55647 2.39816 30.2743 1.00 0.00 WATR
-ATOM 1650 OT HOH 415 9.31342 -0.6509 32.7375 1.00 0.00 WATR
-ATOM 1651 HT HOH 415 10.0703 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1652 HT HOH 415 8.55647 -0.0650 32.7375 1.00 0.00 WATR
-ATOM 1653 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR
-ATOM 1654 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1655 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR
-ATOM 1656 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR
-ATOM 1657 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1658 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR
-ATOM 1659 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR
-ATOM 1660 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR
-ATOM 1661 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR
-ATOM 1662 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR
-ATOM 1663 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1664 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR
-ATOM 1665 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR
-ATOM 1666 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1667 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR
-ATOM 1668 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR
-ATOM 1669 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1670 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR
-ATOM 1671 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR
-ATOM 1672 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1673 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR
-ATOM 1674 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR
-ATOM 1675 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1676 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR
-ATOM 1677 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR
-ATOM 1678 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1679 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR
-ATOM 1680 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR
-ATOM 1681 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1682 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR
-ATOM 1683 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR
-ATOM 1684 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1685 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR
-ATOM 1686 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR
-ATOM 1687 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1688 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR
-ATOM 1689 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR
-ATOM 1690 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR
-ATOM 1691 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR
-ATOM 1692 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR
-ATOM 1693 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR
-ATOM 1694 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR
-ATOM 1695 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR
-ATOM 1696 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1697 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR
-ATOM 1698 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR
-ATOM 1699 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1700 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR
-ATOM 1701 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR
-ATOM 1702 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR
-ATOM 1703 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR
-ATOM 1704 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR
-ATOM 1705 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1706 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR
-ATOM 1707 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR
-ATOM 1708 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1709 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR
-ATOM 1710 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR
-ATOM 1711 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1712 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR
-ATOM 1713 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR
-ATOM 1714 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1715 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR
-ATOM 1716 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR
-ATOM 1717 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1718 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR
-ATOM 1719 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR
-ATOM 1720 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1721 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR
-ATOM 1722 OT HOH 439 9.31342 4.27548 32.7375 1.00 0.00 WATR
-ATOM 1723 HT HOH 439 10.0703 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1724 HT HOH 439 8.55647 4.86136 32.7375 1.00 0.00 WATR
-ATOM 1725 OT HOH 440 6.85021 6.73869 32.7375 1.00 0.00 WATR
-ATOM 1726 HT HOH 440 7.60716 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1727 HT HOH 440 6.09326 7.32457 32.7375 1.00 0.00 WATR
-ATOM 1728 OT HOH 441 6.85021 9.20189 -4.2105 1.00 0.00 WATR
-ATOM 1729 HT HOH 441 7.60716 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1730 HT HOH 441 6.09326 9.78777 -4.2105 1.00 0.00 WATR
-ATOM 1731 OT HOH 442 9.31342 11.6651 -4.2105 1.00 0.00 WATR
-ATOM 1732 HT HOH 442 10.0703 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1733 HT HOH 442 8.55647 12.2509 -4.2105 1.00 0.00 WATR
-ATOM 1734 OT HOH 443 9.31342 9.20189 -1.7473 1.00 0.00 WATR
-ATOM 1735 HT HOH 443 10.0703 9.78777 -1.7473 1.00 0.00 WATR
-ATOM 1736 HT HOH 443 8.55647 9.78777 -1.7473 1.00 0.00 WATR
-ATOM 1737 OT HOH 444 6.85021 11.6651 -1.7473 1.00 0.00 WATR
-ATOM 1738 HT HOH 444 7.60716 12.2509 -1.7473 1.00 0.00 WATR
-ATOM 1739 HT HOH 444 6.09326 12.2509 -1.7473 1.00 0.00 WATR
-ATOM 1740 OT HOH 445 9.31342 11.6651 0.71587 1.00 0.00 WATR
-ATOM 1741 HT HOH 445 10.0703 12.2509 0.71587 1.00 0.00 WATR
-ATOM 1742 HT HOH 445 8.55647 12.2509 0.71587 1.00 0.00 WATR
-ATOM 1743 OT HOH 446 6.85021 9.20189 10.5686 1.00 0.00 WATR
-ATOM 1744 HT HOH 446 7.60716 9.78777 10.5686 1.00 0.00 WATR
-ATOM 1745 HT HOH 446 6.09326 9.78777 10.5686 1.00 0.00 WATR
-ATOM 1746 OT HOH 447 9.31342 11.6651 10.5686 1.00 0.00 WATR
-ATOM 1747 HT HOH 447 10.0703 12.2509 10.5686 1.00 0.00 WATR
-ATOM 1748 HT HOH 447 8.55647 12.2509 10.5686 1.00 0.00 WATR
-ATOM 1749 OT HOH 448 9.31342 9.20189 13.0318 1.00 0.00 WATR
-ATOM 1750 HT HOH 448 10.0703 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1751 HT HOH 448 8.55647 9.78777 13.0318 1.00 0.00 WATR
-ATOM 1752 OT HOH 449 6.85021 11.6651 13.0318 1.00 0.00 WATR
-ATOM 1753 HT HOH 449 7.60716 12.2509 13.0318 1.00 0.00 WATR
-ATOM 1754 HT HOH 449 6.09326 12.2509 13.0318 1.00 0.00 WATR
-ATOM 1755 OT HOH 450 6.85021 9.20189 15.4951 1.00 0.00 WATR
-ATOM 1756 HT HOH 450 7.60716 9.78777 15.4951 1.00 0.00 WATR
-ATOM 1757 HT HOH 450 6.09326 9.78777 15.4951 1.00 0.00 WATR
-ATOM 1758 OT HOH 451 9.31342 11.6651 15.4951 1.00 0.00 WATR
-ATOM 1759 HT HOH 451 10.0703 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1760 HT HOH 451 8.55647 12.2509 15.4951 1.00 0.00 WATR
-ATOM 1761 OT HOH 452 9.31342 9.20189 17.9583 1.00 0.00 WATR
-ATOM 1762 HT HOH 452 10.0703 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1763 HT HOH 452 8.55647 9.78777 17.9583 1.00 0.00 WATR
-ATOM 1764 OT HOH 453 6.85021 11.6651 17.9583 1.00 0.00 WATR
-ATOM 1765 HT HOH 453 7.60716 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1766 HT HOH 453 6.09326 12.2509 17.9583 1.00 0.00 WATR
-ATOM 1767 OT HOH 454 6.85021 9.20189 20.4215 1.00 0.00 WATR
-ATOM 1768 HT HOH 454 7.60716 9.78777 20.4215 1.00 0.00 WATR
-ATOM 1769 HT HOH 454 6.09326 9.78777 20.4215 1.00 0.00 WATR
-ATOM 1770 OT HOH 455 9.31342 11.6651 20.4215 1.00 0.00 WATR
-ATOM 1771 HT HOH 455 10.0703 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1772 HT HOH 455 8.55647 12.2509 20.4215 1.00 0.00 WATR
-ATOM 1773 OT HOH 456 9.31342 9.20189 22.8847 1.00 0.00 WATR
-ATOM 1774 HT HOH 456 10.0703 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1775 HT HOH 456 8.55647 9.78777 22.8847 1.00 0.00 WATR
-ATOM 1776 OT HOH 457 6.85021 11.6651 22.8847 1.00 0.00 WATR
-ATOM 1777 HT HOH 457 7.60716 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1778 HT HOH 457 6.09326 12.2509 22.8847 1.00 0.00 WATR
-ATOM 1779 OT HOH 458 6.85021 9.20189 25.3479 1.00 0.00 WATR
-ATOM 1780 HT HOH 458 7.60716 9.78777 25.3479 1.00 0.00 WATR
-ATOM 1781 HT HOH 458 6.09326 9.78777 25.3479 1.00 0.00 WATR
-ATOM 1782 OT HOH 459 9.31342 11.6651 25.3479 1.00 0.00 WATR
-ATOM 1783 HT HOH 459 10.0703 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1784 HT HOH 459 8.55647 12.2509 25.3479 1.00 0.00 WATR
-ATOM 1785 OT HOH 460 9.31342 9.20189 27.8111 1.00 0.00 WATR
-ATOM 1786 HT HOH 460 10.0703 9.78777 27.8111 1.00 0.00 WATR
-ATOM 1787 HT HOH 460 8.55647 9.78777 27.8111 1.00 0.00 WATR
-ATOM 1788 OT HOH 461 6.85021 11.6651 27.8111 1.00 0.00 WATR
-ATOM 1789 HT HOH 461 7.60716 12.2509 27.8111 1.00 0.00 WATR
-ATOM 1790 HT HOH 461 6.09326 12.2509 27.8111 1.00 0.00 WATR
-ATOM 1791 OT HOH 462 6.85021 9.20189 30.2743 1.00 0.00 WATR
-ATOM 1792 HT HOH 462 7.60716 9.78777 30.2743 1.00 0.00 WATR
-ATOM 1793 HT HOH 462 6.09326 9.78777 30.2743 1.00 0.00 WATR
-ATOM 1794 OT HOH 463 9.31342 11.6651 30.2743 1.00 0.00 WATR
-ATOM 1795 HT HOH 463 10.0703 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1796 HT HOH 463 8.55647 12.2509 30.2743 1.00 0.00 WATR
-ATOM 1797 OT HOH 464 9.31342 9.20189 32.7375 1.00 0.00 WATR
-ATOM 1798 HT HOH 464 10.0703 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1799 HT HOH 464 8.55647 9.78777 32.7375 1.00 0.00 WATR
-ATOM 1800 OT HOH 465 6.85021 11.6651 32.7375 1.00 0.00 WATR
-ATOM 1801 HT HOH 465 7.60716 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1802 HT HOH 465 6.09326 12.2509 32.7375 1.00 0.00 WATR
-ATOM 1803 SOD ION 466 6.85021 14.1283 -4.2105 1.00 0.00 SALT
+ATOM 1650 SOD ION 415 9.31342 -0.6509 32.7375 1.00 0.00 SALT
+ATOM 1651 OT HOH 416 6.85021 1.81228 32.7375 1.00 0.00 WATR
+ATOM 1652 HT HOH 416 7.60716 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1653 HT HOH 416 6.09326 2.39816 32.7375 1.00 0.00 WATR
+ATOM 1654 OT HOH 417 9.31342 6.73869 -4.2105 1.00 0.00 WATR
+ATOM 1655 HT HOH 417 10.0703 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1656 HT HOH 417 8.55647 7.32457 -4.2105 1.00 0.00 WATR
+ATOM 1657 OT HOH 418 9.31342 6.73869 5.64228 1.00 0.00 WATR
+ATOM 1658 HT HOH 418 10.0703 7.32457 5.64228 1.00 0.00 WATR
+ATOM 1659 HT HOH 418 8.55647 7.32457 5.64228 1.00 0.00 WATR
+ATOM 1660 OT HOH 419 9.31342 4.27548 8.10548 1.00 0.00 WATR
+ATOM 1661 HT HOH 419 10.0703 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1662 HT HOH 419 8.55647 4.86136 8.10548 1.00 0.00 WATR
+ATOM 1663 OT HOH 420 6.85021 6.73869 8.10548 1.00 0.00 WATR
+ATOM 1664 HT HOH 420 7.60716 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1665 HT HOH 420 6.09326 7.32457 8.10548 1.00 0.00 WATR
+ATOM 1666 OT HOH 421 6.85021 4.27548 10.5686 1.00 0.00 WATR
+ATOM 1667 HT HOH 421 7.60716 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1668 HT HOH 421 6.09326 4.86136 10.5686 1.00 0.00 WATR
+ATOM 1669 OT HOH 422 9.31342 6.73869 10.5686 1.00 0.00 WATR
+ATOM 1670 HT HOH 422 10.0703 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1671 HT HOH 422 8.55647 7.32457 10.5686 1.00 0.00 WATR
+ATOM 1672 OT HOH 423 9.31342 4.27548 13.0318 1.00 0.00 WATR
+ATOM 1673 HT HOH 423 10.0703 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1674 HT HOH 423 8.55647 4.86136 13.0318 1.00 0.00 WATR
+ATOM 1675 OT HOH 424 6.85021 6.73869 13.0318 1.00 0.00 WATR
+ATOM 1676 HT HOH 424 7.60716 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1677 HT HOH 424 6.09326 7.32457 13.0318 1.00 0.00 WATR
+ATOM 1678 OT HOH 425 6.85021 4.27548 15.4951 1.00 0.00 WATR
+ATOM 1679 HT HOH 425 7.60716 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1680 HT HOH 425 6.09326 4.86136 15.4951 1.00 0.00 WATR
+ATOM 1681 OT HOH 426 9.31342 6.73869 15.4951 1.00 0.00 WATR
+ATOM 1682 HT HOH 426 10.0703 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1683 HT HOH 426 8.55647 7.32457 15.4951 1.00 0.00 WATR
+ATOM 1684 OT HOH 427 9.31342 4.27548 17.9583 1.00 0.00 WATR
+ATOM 1685 HT HOH 427 10.0703 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1686 HT HOH 427 8.55647 4.86136 17.9583 1.00 0.00 WATR
+ATOM 1687 OT HOH 428 6.85021 6.73869 17.9583 1.00 0.00 WATR
+ATOM 1688 HT HOH 428 7.60716 7.32457 17.9583 1.00 0.00 WATR
+ATOM 1689 HT HOH 428 6.09326 7.32457 17.9583 1.00 0.00 WATR
+ATOM 1690 OT HOH 429 6.85021 4.27548 20.4215 1.00 0.00 WATR
+ATOM 1691 HT HOH 429 7.60716 4.86136 20.4215 1.00 0.00 WATR
+ATOM 1692 HT HOH 429 6.09326 4.86136 20.4215 1.00 0.00 WATR
+ATOM 1693 OT HOH 430 9.31342 6.73869 20.4215 1.00 0.00 WATR
+ATOM 1694 HT HOH 430 10.0703 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1695 HT HOH 430 8.55647 7.32457 20.4215 1.00 0.00 WATR
+ATOM 1696 OT HOH 431 9.31342 4.27548 22.8847 1.00 0.00 WATR
+ATOM 1697 HT HOH 431 10.0703 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1698 HT HOH 431 8.55647 4.86136 22.8847 1.00 0.00 WATR
+ATOM 1699 OT HOH 432 6.85021 6.73869 22.8847 1.00 0.00 WATR
+ATOM 1700 HT HOH 432 7.60716 7.32457 22.8847 1.00 0.00 WATR
+ATOM 1701 HT HOH 432 6.09326 7.32457 22.8847 1.00 0.00 WATR
+ATOM 1702 OT HOH 433 6.85021 4.27548 25.3479 1.00 0.00 WATR
+ATOM 1703 HT HOH 433 7.60716 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1704 HT HOH 433 6.09326 4.86136 25.3479 1.00 0.00 WATR
+ATOM 1705 OT HOH 434 9.31342 6.73869 25.3479 1.00 0.00 WATR
+ATOM 1706 HT HOH 434 10.0703 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1707 HT HOH 434 8.55647 7.32457 25.3479 1.00 0.00 WATR
+ATOM 1708 OT HOH 435 9.31342 4.27548 27.8111 1.00 0.00 WATR
+ATOM 1709 HT HOH 435 10.0703 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1710 HT HOH 435 8.55647 4.86136 27.8111 1.00 0.00 WATR
+ATOM 1711 OT HOH 436 6.85021 6.73869 27.8111 1.00 0.00 WATR
+ATOM 1712 HT HOH 436 7.60716 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1713 HT HOH 436 6.09326 7.32457 27.8111 1.00 0.00 WATR
+ATOM 1714 OT HOH 437 6.85021 4.27548 30.2743 1.00 0.00 WATR
+ATOM 1715 HT HOH 437 7.60716 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1716 HT HOH 437 6.09326 4.86136 30.2743 1.00 0.00 WATR
+ATOM 1717 OT HOH 438 9.31342 6.73869 30.2743 1.00 0.00 WATR
+ATOM 1718 HT HOH 438 10.0703 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1719 HT HOH 438 8.55647 7.32457 30.2743 1.00 0.00 WATR
+ATOM 1720 OT HOH 439 9.31342 4.27548 32.7375 1.00 0.00 WATR
+ATOM 1721 HT HOH 439 10.0703 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1722 HT HOH 439 8.55647 4.86136 32.7375 1.00 0.00 WATR
+ATOM 1723 OT HOH 440 6.85021 6.73869 32.7375 1.00 0.00 WATR
+ATOM 1724 HT HOH 440 7.60716 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1725 HT HOH 440 6.09326 7.32457 32.7375 1.00 0.00 WATR
+ATOM 1726 OT HOH 441 6.85021 9.20189 -4.2105 1.00 0.00 WATR
+ATOM 1727 HT HOH 441 7.60716 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1728 HT HOH 441 6.09326 9.78777 -4.2105 1.00 0.00 WATR
+ATOM 1729 OT HOH 442 9.31342 11.6651 -4.2105 1.00 0.00 WATR
+ATOM 1730 HT HOH 442 10.0703 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1731 HT HOH 442 8.55647 12.2509 -4.2105 1.00 0.00 WATR
+ATOM 1732 OT HOH 443 9.31342 9.20189 -1.7473 1.00 0.00 WATR
+ATOM 1733 HT HOH 443 10.0703 9.78777 -1.7473 1.00 0.00 WATR
+ATOM 1734 HT HOH 443 8.55647 9.78777 -1.7473 1.00 0.00 WATR
+ATOM 1735 OT HOH 444 6.85021 11.6651 -1.7473 1.00 0.00 WATR
+ATOM 1736 HT HOH 444 7.60716 12.2509 -1.7473 1.00 0.00 WATR
+ATOM 1737 HT HOH 444 6.09326 12.2509 -1.7473 1.00 0.00 WATR
+ATOM 1738 OT HOH 445 9.31342 11.6651 0.71587 1.00 0.00 WATR
+ATOM 1739 HT HOH 445 10.0703 12.2509 0.71587 1.00 0.00 WATR
+ATOM 1740 HT HOH 445 8.55647 12.2509 0.71587 1.00 0.00 WATR
+ATOM 1741 OT HOH 446 6.85021 9.20189 10.5686 1.00 0.00 WATR
+ATOM 1742 HT HOH 446 7.60716 9.78777 10.5686 1.00 0.00 WATR
+ATOM 1743 HT HOH 446 6.09326 9.78777 10.5686 1.00 0.00 WATR
+ATOM 1744 OT HOH 447 9.31342 11.6651 10.5686 1.00 0.00 WATR
+ATOM 1745 HT HOH 447 10.0703 12.2509 10.5686 1.00 0.00 WATR
+ATOM 1746 HT HOH 447 8.55647 12.2509 10.5686 1.00 0.00 WATR
+ATOM 1747 OT HOH 448 9.31342 9.20189 13.0318 1.00 0.00 WATR
+ATOM 1748 HT HOH 448 10.0703 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1749 HT HOH 448 8.55647 9.78777 13.0318 1.00 0.00 WATR
+ATOM 1750 OT HOH 449 6.85021 11.6651 13.0318 1.00 0.00 WATR
+ATOM 1751 HT HOH 449 7.60716 12.2509 13.0318 1.00 0.00 WATR
+ATOM 1752 HT HOH 449 6.09326 12.2509 13.0318 1.00 0.00 WATR
+ATOM 1753 OT HOH 450 6.85021 9.20189 15.4951 1.00 0.00 WATR
+ATOM 1754 HT HOH 450 7.60716 9.78777 15.4951 1.00 0.00 WATR
+ATOM 1755 HT HOH 450 6.09326 9.78777 15.4951 1.00 0.00 WATR
+ATOM 1756 OT HOH 451 9.31342 11.6651 15.4951 1.00 0.00 WATR
+ATOM 1757 HT HOH 451 10.0703 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1758 HT HOH 451 8.55647 12.2509 15.4951 1.00 0.00 WATR
+ATOM 1759 OT HOH 452 9.31342 9.20189 17.9583 1.00 0.00 WATR
+ATOM 1760 HT HOH 452 10.0703 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1761 HT HOH 452 8.55647 9.78777 17.9583 1.00 0.00 WATR
+ATOM 1762 OT HOH 453 6.85021 11.6651 17.9583 1.00 0.00 WATR
+ATOM 1763 HT HOH 453 7.60716 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1764 HT HOH 453 6.09326 12.2509 17.9583 1.00 0.00 WATR
+ATOM 1765 OT HOH 454 6.85021 9.20189 20.4215 1.00 0.00 WATR
+ATOM 1766 HT HOH 454 7.60716 9.78777 20.4215 1.00 0.00 WATR
+ATOM 1767 HT HOH 454 6.09326 9.78777 20.4215 1.00 0.00 WATR
+ATOM 1768 OT HOH 455 9.31342 11.6651 20.4215 1.00 0.00 WATR
+ATOM 1769 HT HOH 455 10.0703 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1770 HT HOH 455 8.55647 12.2509 20.4215 1.00 0.00 WATR
+ATOM 1771 OT HOH 456 9.31342 9.20189 22.8847 1.00 0.00 WATR
+ATOM 1772 HT HOH 456 10.0703 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1773 HT HOH 456 8.55647 9.78777 22.8847 1.00 0.00 WATR
+ATOM 1774 OT HOH 457 6.85021 11.6651 22.8847 1.00 0.00 WATR
+ATOM 1775 HT HOH 457 7.60716 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1776 HT HOH 457 6.09326 12.2509 22.8847 1.00 0.00 WATR
+ATOM 1777 OT HOH 458 6.85021 9.20189 25.3479 1.00 0.00 WATR
+ATOM 1778 HT HOH 458 7.60716 9.78777 25.3479 1.00 0.00 WATR
+ATOM 1779 HT HOH 458 6.09326 9.78777 25.3479 1.00 0.00 WATR
+ATOM 1780 OT HOH 459 9.31342 11.6651 25.3479 1.00 0.00 WATR
+ATOM 1781 HT HOH 459 10.0703 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1782 HT HOH 459 8.55647 12.2509 25.3479 1.00 0.00 WATR
+ATOM 1783 OT HOH 460 9.31342 9.20189 27.8111 1.00 0.00 WATR
+ATOM 1784 HT HOH 460 10.0703 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1785 HT HOH 460 8.55647 9.78777 27.8111 1.00 0.00 WATR
+ATOM 1786 OT HOH 461 6.85021 11.6651 27.8111 1.00 0.00 WATR
+ATOM 1787 HT HOH 461 7.60716 12.2509 27.8111 1.00 0.00 WATR
+ATOM 1788 HT HOH 461 6.09326 12.2509 27.8111 1.00 0.00 WATR
+ATOM 1789 OT HOH 462 6.85021 9.20189 30.2743 1.00 0.00 WATR
+ATOM 1790 HT HOH 462 7.60716 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1791 HT HOH 462 6.09326 9.78777 30.2743 1.00 0.00 WATR
+ATOM 1792 OT HOH 463 9.31342 11.6651 30.2743 1.00 0.00 WATR
+ATOM 1793 HT HOH 463 10.0703 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1794 HT HOH 463 8.55647 12.2509 30.2743 1.00 0.00 WATR
+ATOM 1795 OT HOH 464 9.31342 9.20189 32.7375 1.00 0.00 WATR
+ATOM 1796 HT HOH 464 10.0703 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1797 HT HOH 464 8.55647 9.78777 32.7375 1.00 0.00 WATR
+ATOM 1798 OT HOH 465 6.85021 11.6651 32.7375 1.00 0.00 WATR
+ATOM 1799 HT HOH 465 7.60716 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1800 HT HOH 465 6.09326 12.2509 32.7375 1.00 0.00 WATR
+ATOM 1801 OT HOH 466 6.85021 14.1283 -4.2105 1.00 0.00 WATR
+ATOM 1802 HT HOH 466 7.60716 14.7141 -4.2105 1.00 0.00 WATR
+ATOM 1803 HT HOH 466 6.09326 14.7141 -4.2105 1.00 0.00 WATR
ATOM 1804 OT HOH 467 9.31342 16.5915 -4.2105 1.00 0.00 WATR
ATOM 1805 HT HOH 467 10.0703 17.1773 -4.2105 1.00 0.00 WATR
ATOM 1806 HT HOH 467 8.55647 17.1773 -4.2105 1.00 0.00 WATR
@@ -1817,147 +1817,147 @@ ATOM 1812 HT HOH 469 6.09326 17.1773 -1.7473 1.00 0.00 WATR
ATOM 1813 OT HOH 470 6.85021 14.1283 0.71587 1.00 0.00 WATR
ATOM 1814 HT HOH 470 7.60716 14.7141 0.71587 1.00 0.00 WATR
ATOM 1815 HT HOH 470 6.09326 14.7141 0.71587 1.00 0.00 WATR
-ATOM 1816 SOD ION 471 9.31342 16.5915 0.71587 1.00 0.00 SALT
-ATOM 1817 OT HOH 472 9.31342 16.5915 5.64228 1.00 0.00 WATR
-ATOM 1818 HT HOH 472 10.0703 17.1773 5.64228 1.00 0.00 WATR
-ATOM 1819 HT HOH 472 8.55647 17.1773 5.64228 1.00 0.00 WATR
-ATOM 1820 OT HOH 473 9.31342 14.1283 8.10548 1.00 0.00 WATR
-ATOM 1821 HT HOH 473 10.0703 14.7141 8.10548 1.00 0.00 WATR
-ATOM 1822 HT HOH 473 8.55647 14.7141 8.10548 1.00 0.00 WATR
-ATOM 1823 OT HOH 474 9.31342 16.5915 10.5686 1.00 0.00 WATR
-ATOM 1824 HT HOH 474 10.0703 17.1773 10.5686 1.00 0.00 WATR
-ATOM 1825 HT HOH 474 8.55647 17.1773 10.5686 1.00 0.00 WATR
-ATOM 1826 SOD ION 475 9.31342 14.1283 13.0318 1.00 0.00 SALT
-ATOM 1827 OT HOH 476 6.85021 16.5915 13.0318 1.00 0.00 WATR
-ATOM 1828 HT HOH 476 7.60716 17.1773 13.0318 1.00 0.00 WATR
-ATOM 1829 HT HOH 476 6.09326 17.1773 13.0318 1.00 0.00 WATR
-ATOM 1830 OT HOH 477 6.85021 14.1283 15.4951 1.00 0.00 WATR
-ATOM 1831 HT HOH 477 7.60716 14.7141 15.4951 1.00 0.00 WATR
-ATOM 1832 HT HOH 477 6.09326 14.7141 15.4951 1.00 0.00 WATR
-ATOM 1833 OT HOH 478 9.31342 16.5915 15.4951 1.00 0.00 WATR
-ATOM 1834 HT HOH 478 10.0703 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1835 HT HOH 478 8.55647 17.1773 15.4951 1.00 0.00 WATR
-ATOM 1836 OT HOH 479 9.31342 14.1283 17.9583 1.00 0.00 WATR
-ATOM 1837 HT HOH 479 10.0703 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1838 HT HOH 479 8.55647 14.7141 17.9583 1.00 0.00 WATR
-ATOM 1839 OT HOH 480 6.85021 16.5915 17.9583 1.00 0.00 WATR
-ATOM 1840 HT HOH 480 7.60716 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1841 HT HOH 480 6.09326 17.1773 17.9583 1.00 0.00 WATR
-ATOM 1842 OT HOH 481 6.85021 14.1283 20.4215 1.00 0.00 WATR
-ATOM 1843 HT HOH 481 7.60716 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1844 HT HOH 481 6.09326 14.7141 20.4215 1.00 0.00 WATR
-ATOM 1845 OT HOH 482 9.31342 16.5915 20.4215 1.00 0.00 WATR
-ATOM 1846 HT HOH 482 10.0703 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1847 HT HOH 482 8.55647 17.1773 20.4215 1.00 0.00 WATR
-ATOM 1848 OT HOH 483 9.31342 14.1283 22.8847 1.00 0.00 WATR
-ATOM 1849 HT HOH 483 10.0703 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1850 HT HOH 483 8.55647 14.7141 22.8847 1.00 0.00 WATR
-ATOM 1851 OT HOH 484 6.85021 16.5915 22.8847 1.00 0.00 WATR
-ATOM 1852 HT HOH 484 7.60716 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1853 HT HOH 484 6.09326 17.1773 22.8847 1.00 0.00 WATR
-ATOM 1854 SOD ION 485 6.85021 14.1283 25.3479 1.00 0.00 SALT
-ATOM 1855 OT HOH 486 9.31342 16.5915 25.3479 1.00 0.00 WATR
-ATOM 1856 HT HOH 486 10.0703 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1857 HT HOH 486 8.55647 17.1773 25.3479 1.00 0.00 WATR
-ATOM 1858 OT HOH 487 9.31342 14.1283 27.8111 1.00 0.00 WATR
-ATOM 1859 HT HOH 487 10.0703 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1860 HT HOH 487 8.55647 14.7141 27.8111 1.00 0.00 WATR
-ATOM 1861 OT HOH 488 6.85021 16.5915 27.8111 1.00 0.00 WATR
-ATOM 1862 HT HOH 488 7.60716 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1863 HT HOH 488 6.09326 17.1773 27.8111 1.00 0.00 WATR
-ATOM 1864 OT HOH 489 6.85021 14.1283 30.2743 1.00 0.00 WATR
-ATOM 1865 HT HOH 489 7.60716 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1866 HT HOH 489 6.09326 14.7141 30.2743 1.00 0.00 WATR
-ATOM 1867 OT HOH 490 9.31342 16.5915 30.2743 1.00 0.00 WATR
-ATOM 1868 HT HOH 490 10.0703 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1869 HT HOH 490 8.55647 17.1773 30.2743 1.00 0.00 WATR
-ATOM 1870 OT HOH 491 9.31342 14.1283 32.7375 1.00 0.00 WATR
-ATOM 1871 HT HOH 491 10.0703 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1872 HT HOH 491 8.55647 14.7141 32.7375 1.00 0.00 WATR
-ATOM 1873 OT HOH 492 6.85021 16.5915 32.7375 1.00 0.00 WATR
-ATOM 1874 HT HOH 492 7.60716 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1875 HT HOH 492 6.09326 17.1773 32.7375 1.00 0.00 WATR
-ATOM 1876 OT HOH 493 6.85021 19.0547 -4.2105 1.00 0.00 WATR
-ATOM 1877 HT HOH 493 7.60716 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1878 HT HOH 493 6.09326 19.6406 -4.2105 1.00 0.00 WATR
-ATOM 1879 OT HOH 494 9.31342 21.5179 -4.2105 1.00 0.00 WATR
-ATOM 1880 HT HOH 494 10.0703 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1881 HT HOH 494 8.55647 22.1038 -4.2105 1.00 0.00 WATR
-ATOM 1882 OT HOH 495 9.31342 19.0547 -1.7473 1.00 0.00 WATR
-ATOM 1883 HT HOH 495 10.0703 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1884 HT HOH 495 8.55647 19.6406 -1.7473 1.00 0.00 WATR
-ATOM 1885 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR
-ATOM 1886 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1887 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR
-ATOM 1888 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR
-ATOM 1889 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1890 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR
-ATOM 1891 OT HOH 498 9.31342 21.5179 0.71587 1.00 0.00 WATR
-ATOM 1892 HT HOH 498 10.0703 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1893 HT HOH 498 8.55647 22.1038 0.71587 1.00 0.00 WATR
-ATOM 1894 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR
-ATOM 1895 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1896 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR
-ATOM 1897 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR
-ATOM 1898 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1899 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR
-ATOM 1900 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR
-ATOM 1901 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1902 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR
-ATOM 1903 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR
-ATOM 1904 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR
-ATOM 1905 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR
-ATOM 1906 OT HOH 503 6.85021 21.5179 8.10548 1.00 0.00 WATR
-ATOM 1907 HT HOH 503 7.60716 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1908 HT HOH 503 6.09326 22.1038 8.10548 1.00 0.00 WATR
-ATOM 1909 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR
-ATOM 1910 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR
-ATOM 1911 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR
-ATOM 1912 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR
-ATOM 1913 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1914 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR
-ATOM 1915 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR
-ATOM 1916 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1917 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR
-ATOM 1918 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR
-ATOM 1919 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR
-ATOM 1920 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR
-ATOM 1921 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR
-ATOM 1922 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1923 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR
-ATOM 1924 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR
-ATOM 1925 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1926 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR
-ATOM 1927 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR
-ATOM 1928 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1929 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR
-ATOM 1930 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR
-ATOM 1931 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1932 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR
-ATOM 1933 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR
-ATOM 1934 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1935 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR
-ATOM 1936 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR
-ATOM 1937 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1938 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR
-ATOM 1939 OT HOH 514 9.31342 19.0547 22.8847 1.00 0.00 WATR
-ATOM 1940 HT HOH 514 10.0703 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1941 HT HOH 514 8.55647 19.6406 22.8847 1.00 0.00 WATR
-ATOM 1942 OT HOH 515 6.85021 21.5179 22.8847 1.00 0.00 WATR
-ATOM 1943 HT HOH 515 7.60716 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1944 HT HOH 515 6.09326 22.1038 22.8847 1.00 0.00 WATR
-ATOM 1945 OT HOH 516 6.85021 19.0547 25.3479 1.00 0.00 WATR
-ATOM 1946 HT HOH 516 7.60716 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1947 HT HOH 516 6.09326 19.6406 25.3479 1.00 0.00 WATR
-ATOM 1948 OT HOH 517 9.31342 21.5179 25.3479 1.00 0.00 WATR
-ATOM 1949 HT HOH 517 10.0703 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1950 HT HOH 517 8.55647 22.1038 25.3479 1.00 0.00 WATR
-ATOM 1951 OT HOH 518 9.31342 19.0547 27.8111 1.00 0.00 WATR
-ATOM 1952 HT HOH 518 10.0703 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1953 HT HOH 518 8.55647 19.6406 27.8111 1.00 0.00 WATR
-ATOM 1954 OT HOH 519 6.85021 21.5179 27.8111 1.00 0.00 WATR
-ATOM 1955 HT HOH 519 7.60716 22.1038 27.8111 1.00 0.00 WATR
-ATOM 1956 HT HOH 519 6.09326 22.1038 27.8111 1.00 0.00 WATR
+ATOM 1816 OT HOH 471 9.31342 16.5915 0.71587 1.00 0.00 WATR
+ATOM 1817 HT HOH 471 10.0703 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1818 HT HOH 471 8.55647 17.1773 0.71587 1.00 0.00 WATR
+ATOM 1819 OT HOH 472 9.31342 16.5915 5.64228 1.00 0.00 WATR
+ATOM 1820 HT HOH 472 10.0703 17.1773 5.64228 1.00 0.00 WATR
+ATOM 1821 HT HOH 472 8.55647 17.1773 5.64228 1.00 0.00 WATR
+ATOM 1822 OT HOH 473 9.31342 14.1283 8.10548 1.00 0.00 WATR
+ATOM 1823 HT HOH 473 10.0703 14.7141 8.10548 1.00 0.00 WATR
+ATOM 1824 HT HOH 473 8.55647 14.7141 8.10548 1.00 0.00 WATR
+ATOM 1825 OT HOH 474 9.31342 16.5915 10.5686 1.00 0.00 WATR
+ATOM 1826 HT HOH 474 10.0703 17.1773 10.5686 1.00 0.00 WATR
+ATOM 1827 HT HOH 474 8.55647 17.1773 10.5686 1.00 0.00 WATR
+ATOM 1828 OT HOH 475 9.31342 14.1283 13.0318 1.00 0.00 WATR
+ATOM 1829 HT HOH 475 10.0703 14.7141 13.0318 1.00 0.00 WATR
+ATOM 1830 HT HOH 475 8.55647 14.7141 13.0318 1.00 0.00 WATR
+ATOM 1831 OT HOH 476 6.85021 16.5915 13.0318 1.00 0.00 WATR
+ATOM 1832 HT HOH 476 7.60716 17.1773 13.0318 1.00 0.00 WATR
+ATOM 1833 HT HOH 476 6.09326 17.1773 13.0318 1.00 0.00 WATR
+ATOM 1834 OT HOH 477 6.85021 14.1283 15.4951 1.00 0.00 WATR
+ATOM 1835 HT HOH 477 7.60716 14.7141 15.4951 1.00 0.00 WATR
+ATOM 1836 HT HOH 477 6.09326 14.7141 15.4951 1.00 0.00 WATR
+ATOM 1837 OT HOH 478 9.31342 16.5915 15.4951 1.00 0.00 WATR
+ATOM 1838 HT HOH 478 10.0703 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1839 HT HOH 478 8.55647 17.1773 15.4951 1.00 0.00 WATR
+ATOM 1840 OT HOH 479 9.31342 14.1283 17.9583 1.00 0.00 WATR
+ATOM 1841 HT HOH 479 10.0703 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1842 HT HOH 479 8.55647 14.7141 17.9583 1.00 0.00 WATR
+ATOM 1843 OT HOH 480 6.85021 16.5915 17.9583 1.00 0.00 WATR
+ATOM 1844 HT HOH 480 7.60716 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1845 HT HOH 480 6.09326 17.1773 17.9583 1.00 0.00 WATR
+ATOM 1846 OT HOH 481 6.85021 14.1283 20.4215 1.00 0.00 WATR
+ATOM 1847 HT HOH 481 7.60716 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1848 HT HOH 481 6.09326 14.7141 20.4215 1.00 0.00 WATR
+ATOM 1849 OT HOH 482 9.31342 16.5915 20.4215 1.00 0.00 WATR
+ATOM 1850 HT HOH 482 10.0703 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1851 HT HOH 482 8.55647 17.1773 20.4215 1.00 0.00 WATR
+ATOM 1852 OT HOH 483 9.31342 14.1283 22.8847 1.00 0.00 WATR
+ATOM 1853 HT HOH 483 10.0703 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1854 HT HOH 483 8.55647 14.7141 22.8847 1.00 0.00 WATR
+ATOM 1855 OT HOH 484 6.85021 16.5915 22.8847 1.00 0.00 WATR
+ATOM 1856 HT HOH 484 7.60716 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1857 HT HOH 484 6.09326 17.1773 22.8847 1.00 0.00 WATR
+ATOM 1858 OT HOH 485 6.85021 14.1283 25.3479 1.00 0.00 WATR
+ATOM 1859 HT HOH 485 7.60716 14.7141 25.3479 1.00 0.00 WATR
+ATOM 1860 HT HOH 485 6.09326 14.7141 25.3479 1.00 0.00 WATR
+ATOM 1861 OT HOH 486 9.31342 16.5915 25.3479 1.00 0.00 WATR
+ATOM 1862 HT HOH 486 10.0703 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1863 HT HOH 486 8.55647 17.1773 25.3479 1.00 0.00 WATR
+ATOM 1864 OT HOH 487 9.31342 14.1283 27.8111 1.00 0.00 WATR
+ATOM 1865 HT HOH 487 10.0703 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1866 HT HOH 487 8.55647 14.7141 27.8111 1.00 0.00 WATR
+ATOM 1867 OT HOH 488 6.85021 16.5915 27.8111 1.00 0.00 WATR
+ATOM 1868 HT HOH 488 7.60716 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1869 HT HOH 488 6.09326 17.1773 27.8111 1.00 0.00 WATR
+ATOM 1870 OT HOH 489 6.85021 14.1283 30.2743 1.00 0.00 WATR
+ATOM 1871 HT HOH 489 7.60716 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1872 HT HOH 489 6.09326 14.7141 30.2743 1.00 0.00 WATR
+ATOM 1873 OT HOH 490 9.31342 16.5915 30.2743 1.00 0.00 WATR
+ATOM 1874 HT HOH 490 10.0703 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1875 HT HOH 490 8.55647 17.1773 30.2743 1.00 0.00 WATR
+ATOM 1876 OT HOH 491 9.31342 14.1283 32.7375 1.00 0.00 WATR
+ATOM 1877 HT HOH 491 10.0703 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1878 HT HOH 491 8.55647 14.7141 32.7375 1.00 0.00 WATR
+ATOM 1879 OT HOH 492 6.85021 16.5915 32.7375 1.00 0.00 WATR
+ATOM 1880 HT HOH 492 7.60716 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1881 HT HOH 492 6.09326 17.1773 32.7375 1.00 0.00 WATR
+ATOM 1882 OT HOH 493 6.85021 19.0547 -4.2105 1.00 0.00 WATR
+ATOM 1883 HT HOH 493 7.60716 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1884 HT HOH 493 6.09326 19.6406 -4.2105 1.00 0.00 WATR
+ATOM 1885 OT HOH 494 9.31342 21.5179 -4.2105 1.00 0.00 WATR
+ATOM 1886 HT HOH 494 10.0703 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1887 HT HOH 494 8.55647 22.1038 -4.2105 1.00 0.00 WATR
+ATOM 1888 OT HOH 495 9.31342 19.0547 -1.7473 1.00 0.00 WATR
+ATOM 1889 HT HOH 495 10.0703 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 1890 HT HOH 495 8.55647 19.6406 -1.7473 1.00 0.00 WATR
+ATOM 1891 OT HOH 496 6.85021 21.5179 -1.7473 1.00 0.00 WATR
+ATOM 1892 HT HOH 496 7.60716 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1893 HT HOH 496 6.09326 22.1038 -1.7473 1.00 0.00 WATR
+ATOM 1894 OT HOH 497 6.85021 19.0547 0.71587 1.00 0.00 WATR
+ATOM 1895 HT HOH 497 7.60716 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1896 HT HOH 497 6.09326 19.6406 0.71587 1.00 0.00 WATR
+ATOM 1897 OT HOH 498 9.31342 21.5179 0.71587 1.00 0.00 WATR
+ATOM 1898 HT HOH 498 10.0703 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1899 HT HOH 498 8.55647 22.1038 0.71587 1.00 0.00 WATR
+ATOM 1900 OT HOH 499 9.31342 19.0547 3.17907 1.00 0.00 WATR
+ATOM 1901 HT HOH 499 10.0703 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1902 HT HOH 499 8.55647 19.6406 3.17907 1.00 0.00 WATR
+ATOM 1903 OT HOH 500 6.85021 21.5179 3.17907 1.00 0.00 WATR
+ATOM 1904 HT HOH 500 7.60716 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1905 HT HOH 500 6.09326 22.1038 3.17907 1.00 0.00 WATR
+ATOM 1906 OT HOH 501 9.31342 21.5179 5.64228 1.00 0.00 WATR
+ATOM 1907 HT HOH 501 10.0703 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1908 HT HOH 501 8.55647 22.1038 5.64228 1.00 0.00 WATR
+ATOM 1909 OT HOH 502 9.31342 19.0547 8.10548 1.00 0.00 WATR
+ATOM 1910 HT HOH 502 10.0703 19.6406 8.10548 1.00 0.00 WATR
+ATOM 1911 HT HOH 502 8.55647 19.6406 8.10548 1.00 0.00 WATR
+ATOM 1912 SOD ION 503 6.85021 21.5179 8.10548 1.00 0.00 SALT
+ATOM 1913 OT HOH 504 6.85021 19.0547 10.5686 1.00 0.00 WATR
+ATOM 1914 HT HOH 504 7.60716 19.6406 10.5686 1.00 0.00 WATR
+ATOM 1915 HT HOH 504 6.09326 19.6406 10.5686 1.00 0.00 WATR
+ATOM 1916 OT HOH 505 9.31342 21.5179 10.5686 1.00 0.00 WATR
+ATOM 1917 HT HOH 505 10.0703 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1918 HT HOH 505 8.55647 22.1038 10.5686 1.00 0.00 WATR
+ATOM 1919 OT HOH 506 9.31342 19.0547 13.0318 1.00 0.00 WATR
+ATOM 1920 HT HOH 506 10.0703 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1921 HT HOH 506 8.55647 19.6406 13.0318 1.00 0.00 WATR
+ATOM 1922 OT HOH 507 6.85021 21.5179 13.0318 1.00 0.00 WATR
+ATOM 1923 HT HOH 507 7.60716 22.1038 13.0318 1.00 0.00 WATR
+ATOM 1924 HT HOH 507 6.09326 22.1038 13.0318 1.00 0.00 WATR
+ATOM 1925 OT HOH 508 6.85021 19.0547 15.4951 1.00 0.00 WATR
+ATOM 1926 HT HOH 508 7.60716 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1927 HT HOH 508 6.09326 19.6406 15.4951 1.00 0.00 WATR
+ATOM 1928 OT HOH 509 9.31342 21.5179 15.4951 1.00 0.00 WATR
+ATOM 1929 HT HOH 509 10.0703 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1930 HT HOH 509 8.55647 22.1038 15.4951 1.00 0.00 WATR
+ATOM 1931 OT HOH 510 9.31342 19.0547 17.9583 1.00 0.00 WATR
+ATOM 1932 HT HOH 510 10.0703 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1933 HT HOH 510 8.55647 19.6406 17.9583 1.00 0.00 WATR
+ATOM 1934 OT HOH 511 6.85021 21.5179 17.9583 1.00 0.00 WATR
+ATOM 1935 HT HOH 511 7.60716 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1936 HT HOH 511 6.09326 22.1038 17.9583 1.00 0.00 WATR
+ATOM 1937 OT HOH 512 6.85021 19.0547 20.4215 1.00 0.00 WATR
+ATOM 1938 HT HOH 512 7.60716 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1939 HT HOH 512 6.09326 19.6406 20.4215 1.00 0.00 WATR
+ATOM 1940 OT HOH 513 9.31342 21.5179 20.4215 1.00 0.00 WATR
+ATOM 1941 HT HOH 513 10.0703 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1942 HT HOH 513 8.55647 22.1038 20.4215 1.00 0.00 WATR
+ATOM 1943 SOD ION 514 9.31342 19.0547 22.8847 1.00 0.00 SALT
+ATOM 1944 OT HOH 515 6.85021 21.5179 22.8847 1.00 0.00 WATR
+ATOM 1945 HT HOH 515 7.60716 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1946 HT HOH 515 6.09326 22.1038 22.8847 1.00 0.00 WATR
+ATOM 1947 OT HOH 516 6.85021 19.0547 25.3479 1.00 0.00 WATR
+ATOM 1948 HT HOH 516 7.60716 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1949 HT HOH 516 6.09326 19.6406 25.3479 1.00 0.00 WATR
+ATOM 1950 OT HOH 517 9.31342 21.5179 25.3479 1.00 0.00 WATR
+ATOM 1951 HT HOH 517 10.0703 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1952 HT HOH 517 8.55647 22.1038 25.3479 1.00 0.00 WATR
+ATOM 1953 OT HOH 518 9.31342 19.0547 27.8111 1.00 0.00 WATR
+ATOM 1954 HT HOH 518 10.0703 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1955 HT HOH 518 8.55647 19.6406 27.8111 1.00 0.00 WATR
+ATOM 1956 SOD ION 519 6.85021 21.5179 27.8111 1.00 0.00 SALT
ATOM 1957 OT HOH 520 6.85021 19.0547 30.2743 1.00 0.00 WATR
ATOM 1958 HT HOH 520 7.60716 19.6406 30.2743 1.00 0.00 WATR
ATOM 1959 HT HOH 520 6.09326 19.6406 30.2743 1.00 0.00 WATR
diff --git a/tools/ch2lmp/example/1ac7_ctrl.psf b/tools/ch2lmp/example/1ac7_ctrl.psf
index 1e1cd5a9e927bf47e74dd6a348f93d90bc10ce8c..59475bb0074b3186a816b55897e6bbcaf98e2b4a 100644
--- a/tools/ch2lmp/example/1ac7_ctrl.psf
+++ b/tools/ch2lmp/example/1ac7_ctrl.psf
@@ -2,7 +2,7 @@ PSF
2 !NTITLE
REMARKS CONTROL PSF 1ac7_ctrl.psf
- REMARKS CREATED BY charmm2lammps v1.9.0 ON Mon Oct 3 06:55:39 EDT 2016
+ REMARKS CREATED BY charmm2lammps v1.9.1 ON Wed Oct 5 18:18:20 EDT 2016
1968 !NATOM
1 A 1 ADE P 82 1.50000000e+00 30.9740 0
@@ -577,25 +577,25 @@ PSF
570 WATR 15 HOH OT 70 -8.34000000e-01 15.9994 0
571 WATR 15 HOH HT 1 4.17000000e-01 1.00800 0
572 WATR 15 HOH HT 1 4.17000000e-01 1.00800 0
- 573 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0
- 574 WATR 16 HOH OT 70 -8.34000000e-01 15.9994 0
+ 573 WATR 16 HOH OT 70 -8.34000000e-01 15.9994 0
+ 574 WATR 16 HOH HT 1 4.17000000e-01 1.00800 0
575 WATR 16 HOH HT 1 4.17000000e-01 1.00800 0
- 576 WATR 16 HOH HT 1 4.17000000e-01 1.00800 0
- 577 WATR 17 HOH OT 70 -8.34000000e-01 15.9994 0
+ 576 WATR 17 HOH OT 70 -8.34000000e-01 15.9994 0
+ 577 WATR 17 HOH HT 1 4.17000000e-01 1.00800 0
578 WATR 17 HOH HT 1 4.17000000e-01 1.00800 0
- 579 WATR 17 HOH HT 1 4.17000000e-01 1.00800 0
- 580 WATR 18 HOH OT 70 -8.34000000e-01 15.9994 0
+ 579 WATR 18 HOH OT 70 -8.34000000e-01 15.9994 0
+ 580 WATR 18 HOH HT 1 4.17000000e-01 1.00800 0
581 WATR 18 HOH HT 1 4.17000000e-01 1.00800 0
- 582 WATR 18 HOH HT 1 4.17000000e-01 1.00800 0
- 583 WATR 19 HOH OT 70 -8.34000000e-01 15.9994 0
+ 582 WATR 19 HOH OT 70 -8.34000000e-01 15.9994 0
+ 583 WATR 19 HOH HT 1 4.17000000e-01 1.00800 0
584 WATR 19 HOH HT 1 4.17000000e-01 1.00800 0
- 585 WATR 19 HOH HT 1 4.17000000e-01 1.00800 0
- 586 WATR 20 HOH OT 70 -8.34000000e-01 15.9994 0
+ 585 WATR 20 HOH OT 70 -8.34000000e-01 15.9994 0
+ 586 WATR 20 HOH HT 1 4.17000000e-01 1.00800 0
587 WATR 20 HOH HT 1 4.17000000e-01 1.00800 0
- 588 WATR 20 HOH HT 1 4.17000000e-01 1.00800 0
- 589 WATR 21 HOH OT 70 -8.34000000e-01 15.9994 0
+ 588 WATR 21 HOH OT 70 -8.34000000e-01 15.9994 0
+ 589 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0
590 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0
- 591 WATR 21 HOH HT 1 4.17000000e-01 1.00800 0
+ 591 SALT 1 ION SOD 90 1.00000000e+00 22.9897 0
592 WATR 22 HOH OT 70 -8.34000000e-01 15.9994 0
593 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0
594 WATR 22 HOH HT 1 4.17000000e-01 1.00800 0
@@ -743,128 +743,128 @@ PSF
736 WATR 70 HOH OT 70 -8.34000000e-01 15.9994 0
737 WATR 70 HOH HT 1 4.17000000e-01 1.00800 0
738 WATR 70 HOH HT 1 4.17000000e-01 1.00800 0
- 739 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0
- 740 WATR 71 HOH OT 70 -8.34000000e-01 15.9994 0
+ 739 WATR 71 HOH OT 70 -8.34000000e-01 15.9994 0
+ 740 WATR 71 HOH HT 1 4.17000000e-01 1.00800 0
741 WATR 71 HOH HT 1 4.17000000e-01 1.00800 0
- 742 WATR 71 HOH HT 1 4.17000000e-01 1.00800 0
- 743 WATR 72 HOH OT 70 -8.34000000e-01 15.9994 0
+ 742 WATR 72 HOH OT 70 -8.34000000e-01 15.9994 0
+ 743 WATR 72 HOH HT 1 4.17000000e-01 1.00800 0
744 WATR 72 HOH HT 1 4.17000000e-01 1.00800 0
- 745 WATR 72 HOH HT 1 4.17000000e-01 1.00800 0
- 746 WATR 73 HOH OT 70 -8.34000000e-01 15.9994 0
+ 745 WATR 73 HOH OT 70 -8.34000000e-01 15.9994 0
+ 746 WATR 73 HOH HT 1 4.17000000e-01 1.00800 0
747 WATR 73 HOH HT 1 4.17000000e-01 1.00800 0
- 748 WATR 73 HOH HT 1 4.17000000e-01 1.00800 0
- 749 WATR 74 HOH OT 70 -8.34000000e-01 15.9994 0
+ 748 WATR 74 HOH OT 70 -8.34000000e-01 15.9994 0
+ 749 WATR 74 HOH HT 1 4.17000000e-01 1.00800 0
750 WATR 74 HOH HT 1 4.17000000e-01 1.00800 0
- 751 WATR 74 HOH HT 1 4.17000000e-01 1.00800 0
- 752 WATR 75 HOH OT 70 -8.34000000e-01 15.9994 0
+ 751 WATR 75 HOH OT 70 -8.34000000e-01 15.9994 0
+ 752 WATR 75 HOH HT 1 4.17000000e-01 1.00800 0
753 WATR 75 HOH HT 1 4.17000000e-01 1.00800 0
- 754 WATR 75 HOH HT 1 4.17000000e-01 1.00800 0
- 755 WATR 76 HOH OT 70 -8.34000000e-01 15.9994 0
+ 754 WATR 76 HOH OT 70 -8.34000000e-01 15.9994 0
+ 755 WATR 76 HOH HT 1 4.17000000e-01 1.00800 0
756 WATR 76 HOH HT 1 4.17000000e-01 1.00800 0
- 757 WATR 76 HOH HT 1 4.17000000e-01 1.00800 0
- 758 WATR 77 HOH OT 70 -8.34000000e-01 15.9994 0
+ 757 WATR 77 HOH OT 70 -8.34000000e-01 15.9994 0
+ 758 WATR 77 HOH HT 1 4.17000000e-01 1.00800 0
759 WATR 77 HOH HT 1 4.17000000e-01 1.00800 0
- 760 WATR 77 HOH HT 1 4.17000000e-01 1.00800 0
- 761 WATR 78 HOH OT 70 -8.34000000e-01 15.9994 0
+ 760 WATR 78 HOH OT 70 -8.34000000e-01 15.9994 0
+ 761 WATR 78 HOH HT 1 4.17000000e-01 1.00800 0
762 WATR 78 HOH HT 1 4.17000000e-01 1.00800 0
- 763 WATR 78 HOH HT 1 4.17000000e-01 1.00800 0
- 764 WATR 79 HOH OT 70 -8.34000000e-01 15.9994 0
+ 763 WATR 79 HOH OT 70 -8.34000000e-01 15.9994 0
+ 764 WATR 79 HOH HT 1 4.17000000e-01 1.00800 0
765 WATR 79 HOH HT 1 4.17000000e-01 1.00800 0
- 766 WATR 79 HOH HT 1 4.17000000e-01 1.00800 0
- 767 WATR 80 HOH OT 70 -8.34000000e-01 15.9994 0
+ 766 WATR 80 HOH OT 70 -8.34000000e-01 15.9994 0
+ 767 WATR 80 HOH HT 1 4.17000000e-01 1.00800 0
768 WATR 80 HOH HT 1 4.17000000e-01 1.00800 0
- 769 WATR 80 HOH HT 1 4.17000000e-01 1.00800 0
- 770 WATR 81 HOH OT 70 -8.34000000e-01 15.9994 0
+ 769 WATR 81 HOH OT 70 -8.34000000e-01 15.9994 0
+ 770 WATR 81 HOH HT 1 4.17000000e-01 1.00800 0
771 WATR 81 HOH HT 1 4.17000000e-01 1.00800 0
- 772 WATR 81 HOH HT 1 4.17000000e-01 1.00800 0
- 773 WATR 82 HOH OT 70 -8.34000000e-01 15.9994 0
+ 772 WATR 82 HOH OT 70 -8.34000000e-01 15.9994 0
+ 773 WATR 82 HOH HT 1 4.17000000e-01 1.00800 0
774 WATR 82 HOH HT 1 4.17000000e-01 1.00800 0
- 775 WATR 82 HOH HT 1 4.17000000e-01 1.00800 0
- 776 WATR 83 HOH OT 70 -8.34000000e-01 15.9994 0
+ 775 WATR 83 HOH OT 70 -8.34000000e-01 15.9994 0
+ 776 WATR 83 HOH HT 1 4.17000000e-01 1.00800 0
777 WATR 83 HOH HT 1 4.17000000e-01 1.00800 0
- 778 WATR 83 HOH HT 1 4.17000000e-01 1.00800 0
- 779 WATR 84 HOH OT 70 -8.34000000e-01 15.9994 0
+ 778 WATR 84 HOH OT 70 -8.34000000e-01 15.9994 0
+ 779 WATR 84 HOH HT 1 4.17000000e-01 1.00800 0
780 WATR 84 HOH HT 1 4.17000000e-01 1.00800 0
- 781 WATR 84 HOH HT 1 4.17000000e-01 1.00800 0
- 782 WATR 85 HOH OT 70 -8.34000000e-01 15.9994 0
+ 781 WATR 85 HOH OT 70 -8.34000000e-01 15.9994 0
+ 782 WATR 85 HOH HT 1 4.17000000e-01 1.00800 0
783 WATR 85 HOH HT 1 4.17000000e-01 1.00800 0
- 784 WATR 85 HOH HT 1 4.17000000e-01 1.00800 0
- 785 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0
- 786 WATR 86 HOH OT 70 -8.34000000e-01 15.9994 0
- 787 WATR 86 HOH HT 1 4.17000000e-01 1.00800 0
- 788 WATR 86 HOH HT 1 4.17000000e-01 1.00800 0
- 789 WATR 87 HOH OT 70 -8.34000000e-01 15.9994 0
- 790 WATR 87 HOH HT 1 4.17000000e-01 1.00800 0
- 791 WATR 87 HOH HT 1 4.17000000e-01 1.00800 0
- 792 WATR 88 HOH OT 70 -8.34000000e-01 15.9994 0
- 793 WATR 88 HOH HT 1 4.17000000e-01 1.00800 0
- 794 WATR 88 HOH HT 1 4.17000000e-01 1.00800 0
- 795 WATR 89 HOH OT 70 -8.34000000e-01 15.9994 0
- 796 WATR 89 HOH HT 1 4.17000000e-01 1.00800 0
- 797 WATR 89 HOH HT 1 4.17000000e-01 1.00800 0
- 798 WATR 90 HOH OT 70 -8.34000000e-01 15.9994 0
- 799 WATR 90 HOH HT 1 4.17000000e-01 1.00800 0
- 800 WATR 90 HOH HT 1 4.17000000e-01 1.00800 0
- 801 WATR 91 HOH OT 70 -8.34000000e-01 15.9994 0
- 802 WATR 91 HOH HT 1 4.17000000e-01 1.00800 0
- 803 WATR 91 HOH HT 1 4.17000000e-01 1.00800 0
- 804 WATR 92 HOH OT 70 -8.34000000e-01 15.9994 0
- 805 WATR 92 HOH HT 1 4.17000000e-01 1.00800 0
- 806 WATR 92 HOH HT 1 4.17000000e-01 1.00800 0
- 807 WATR 93 HOH OT 70 -8.34000000e-01 15.9994 0
- 808 WATR 93 HOH HT 1 4.17000000e-01 1.00800 0
- 809 WATR 93 HOH HT 1 4.17000000e-01 1.00800 0
- 810 WATR 94 HOH OT 70 -8.34000000e-01 15.9994 0
- 811 WATR 94 HOH HT 1 4.17000000e-01 1.00800 0
- 812 WATR 94 HOH HT 1 4.17000000e-01 1.00800 0
- 813 WATR 95 HOH OT 70 -8.34000000e-01 15.9994 0
- 814 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
- 815 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
- 816 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0
- 817 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
- 818 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
- 819 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0
- 820 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
- 821 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
- 822 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0
- 823 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
- 824 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
- 825 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0
- 826 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
- 827 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
- 828 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0
- 829 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
- 830 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
- 831 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0
- 832 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
- 833 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
- 834 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0
- 835 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
- 836 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
- 837 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0
- 838 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
- 839 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
- 840 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0
- 841 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
- 842 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
- 843 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0
- 844 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
- 845 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
- 846 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0
- 847 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
- 848 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
- 849 WATR 107 HOH OT 70 -8.34000000e-01 15.9994 0
+ 784 WATR 86 HOH OT 70 -8.34000000e-01 15.9994 0
+ 785 WATR 86 HOH HT 1 4.17000000e-01 1.00800 0
+ 786 WATR 86 HOH HT 1 4.17000000e-01 1.00800 0
+ 787 WATR 87 HOH OT 70 -8.34000000e-01 15.9994 0
+ 788 WATR 87 HOH HT 1 4.17000000e-01 1.00800 0
+ 789 WATR 87 HOH HT 1 4.17000000e-01 1.00800 0
+ 790 WATR 88 HOH OT 70 -8.34000000e-01 15.9994 0
+ 791 WATR 88 HOH HT 1 4.17000000e-01 1.00800 0
+ 792 WATR 88 HOH HT 1 4.17000000e-01 1.00800 0
+ 793 WATR 89 HOH OT 70 -8.34000000e-01 15.9994 0
+ 794 WATR 89 HOH HT 1 4.17000000e-01 1.00800 0
+ 795 WATR 89 HOH HT 1 4.17000000e-01 1.00800 0
+ 796 WATR 90 HOH OT 70 -8.34000000e-01 15.9994 0
+ 797 WATR 90 HOH HT 1 4.17000000e-01 1.00800 0
+ 798 WATR 90 HOH HT 1 4.17000000e-01 1.00800 0
+ 799 WATR 91 HOH OT 70 -8.34000000e-01 15.9994 0
+ 800 WATR 91 HOH HT 1 4.17000000e-01 1.00800 0
+ 801 WATR 91 HOH HT 1 4.17000000e-01 1.00800 0
+ 802 WATR 92 HOH OT 70 -8.34000000e-01 15.9994 0
+ 803 WATR 92 HOH HT 1 4.17000000e-01 1.00800 0
+ 804 WATR 92 HOH HT 1 4.17000000e-01 1.00800 0
+ 805 WATR 93 HOH OT 70 -8.34000000e-01 15.9994 0
+ 806 WATR 93 HOH HT 1 4.17000000e-01 1.00800 0
+ 807 WATR 93 HOH HT 1 4.17000000e-01 1.00800 0
+ 808 WATR 94 HOH OT 70 -8.34000000e-01 15.9994 0
+ 809 WATR 94 HOH HT 1 4.17000000e-01 1.00800 0
+ 810 WATR 94 HOH HT 1 4.17000000e-01 1.00800 0
+ 811 WATR 95 HOH OT 70 -8.34000000e-01 15.9994 0
+ 812 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
+ 813 WATR 95 HOH HT 1 4.17000000e-01 1.00800 0
+ 814 WATR 96 HOH OT 70 -8.34000000e-01 15.9994 0
+ 815 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
+ 816 WATR 96 HOH HT 1 4.17000000e-01 1.00800 0
+ 817 WATR 97 HOH OT 70 -8.34000000e-01 15.9994 0
+ 818 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
+ 819 WATR 97 HOH HT 1 4.17000000e-01 1.00800 0
+ 820 WATR 98 HOH OT 70 -8.34000000e-01 15.9994 0
+ 821 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
+ 822 WATR 98 HOH HT 1 4.17000000e-01 1.00800 0
+ 823 WATR 99 HOH OT 70 -8.34000000e-01 15.9994 0
+ 824 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
+ 825 WATR 99 HOH HT 1 4.17000000e-01 1.00800 0
+ 826 WATR 100 HOH OT 70 -8.34000000e-01 15.9994 0
+ 827 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
+ 828 WATR 100 HOH HT 1 4.17000000e-01 1.00800 0
+ 829 WATR 101 HOH OT 70 -8.34000000e-01 15.9994 0
+ 830 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
+ 831 WATR 101 HOH HT 1 4.17000000e-01 1.00800 0
+ 832 WATR 102 HOH OT 70 -8.34000000e-01 15.9994 0
+ 833 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
+ 834 WATR 102 HOH HT 1 4.17000000e-01 1.00800 0
+ 835 WATR 103 HOH OT 70 -8.34000000e-01 15.9994 0
+ 836 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
+ 837 WATR 103 HOH HT 1 4.17000000e-01 1.00800 0
+ 838 WATR 104 HOH OT 70 -8.34000000e-01 15.9994 0
+ 839 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
+ 840 WATR 104 HOH HT 1 4.17000000e-01 1.00800 0
+ 841 WATR 105 HOH OT 70 -8.34000000e-01 15.9994 0
+ 842 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
+ 843 WATR 105 HOH HT 1 4.17000000e-01 1.00800 0
+ 844 WATR 106 HOH OT 70 -8.34000000e-01 15.9994 0
+ 845 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
+ 846 WATR 106 HOH HT 1 4.17000000e-01 1.00800 0
+ 847 SALT 2 ION SOD 90 1.00000000e+00 22.9897 0
+ 848 WATR 107 HOH OT 70 -8.34000000e-01 15.9994 0
+ 849 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0
850 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0
- 851 WATR 107 HOH HT 1 4.17000000e-01 1.00800 0
- 852 WATR 108 HOH OT 70 -8.34000000e-01 15.9994 0
+ 851 WATR 108 HOH OT 70 -8.34000000e-01 15.9994 0
+ 852 WATR 108 HOH HT 1 4.17000000e-01 1.00800 0
853 WATR 108 HOH HT 1 4.17000000e-01 1.00800 0
- 854 WATR 108 HOH HT 1 4.17000000e-01 1.00800 0
- 855 WATR 109 HOH OT 70 -8.34000000e-01 15.9994 0
+ 854 WATR 109 HOH OT 70 -8.34000000e-01 15.9994 0
+ 855 WATR 109 HOH HT 1 4.17000000e-01 1.00800 0
856 WATR 109 HOH HT 1 4.17000000e-01 1.00800 0
- 857 WATR 109 HOH HT 1 4.17000000e-01 1.00800 0
- 858 WATR 110 HOH OT 70 -8.34000000e-01 15.9994 0
+ 857 WATR 110 HOH OT 70 -8.34000000e-01 15.9994 0
+ 858 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0
859 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0
- 860 WATR 110 HOH HT 1 4.17000000e-01 1.00800 0
+ 860 SALT 3 ION SOD 90 1.00000000e+00 22.9897 0
861 WATR 111 HOH OT 70 -8.34000000e-01 15.9994 0
862 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0
863 WATR 111 HOH HT 1 4.17000000e-01 1.00800 0
@@ -907,690 +907,690 @@ PSF
900 WATR 124 HOH OT 70 -8.34000000e-01 15.9994 0
901 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0
902 WATR 124 HOH HT 1 4.17000000e-01 1.00800 0
- 903 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0
- 904 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
+ 903 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0
+ 904 WATR 125 HOH OT 70 -8.34000000e-01 15.9994 0
905 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
- 906 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0
- 907 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
+ 906 WATR 125 HOH HT 1 4.17000000e-01 1.00800 0
+ 907 WATR 126 HOH OT 70 -8.34000000e-01 15.9994 0
908 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
- 909 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0
- 910 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
+ 909 WATR 126 HOH HT 1 4.17000000e-01 1.00800 0
+ 910 WATR 127 HOH OT 70 -8.34000000e-01 15.9994 0
911 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
- 912 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0
- 913 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
+ 912 WATR 127 HOH HT 1 4.17000000e-01 1.00800 0
+ 913 WATR 128 HOH OT 70 -8.34000000e-01 15.9994 0
914 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
- 915 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0
- 916 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
+ 915 WATR 128 HOH HT 1 4.17000000e-01 1.00800 0
+ 916 WATR 129 HOH OT 70 -8.34000000e-01 15.9994 0
917 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
- 918 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0
- 919 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
+ 918 WATR 129 HOH HT 1 4.17000000e-01 1.00800 0
+ 919 WATR 130 HOH OT 70 -8.34000000e-01 15.9994 0
920 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
- 921 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0
- 922 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
+ 921 WATR 130 HOH HT 1 4.17000000e-01 1.00800 0
+ 922 WATR 131 HOH OT 70 -8.34000000e-01 15.9994 0
923 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
- 924 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0
- 925 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
+ 924 WATR 131 HOH HT 1 4.17000000e-01 1.00800 0
+ 925 WATR 132 HOH OT 70 -8.34000000e-01 15.9994 0
926 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
- 927 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0
- 928 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
+ 927 WATR 132 HOH HT 1 4.17000000e-01 1.00800 0
+ 928 WATR 133 HOH OT 70 -8.34000000e-01 15.9994 0
929 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
- 930 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0
- 931 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
+ 930 WATR 133 HOH HT 1 4.17000000e-01 1.00800 0
+ 931 WATR 134 HOH OT 70 -8.34000000e-01 15.9994 0
932 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
- 933 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0
- 934 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
+ 933 WATR 134 HOH HT 1 4.17000000e-01 1.00800 0
+ 934 WATR 135 HOH OT 70 -8.34000000e-01 15.9994 0
935 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
- 936 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0
- 937 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
+ 936 WATR 135 HOH HT 1 4.17000000e-01 1.00800 0
+ 937 WATR 136 HOH OT 70 -8.34000000e-01 15.9994 0
938 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
- 939 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0
- 940 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
+ 939 WATR 136 HOH HT 1 4.17000000e-01 1.00800 0
+ 940 WATR 137 HOH OT 70 -8.34000000e-01 15.9994 0
941 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
- 942 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0
- 943 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
+ 942 WATR 137 HOH HT 1 4.17000000e-01 1.00800 0
+ 943 WATR 138 HOH OT 70 -8.34000000e-01 15.9994 0
944 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
- 945 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0
- 946 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
+ 945 WATR 138 HOH HT 1 4.17000000e-01 1.00800 0
+ 946 WATR 139 HOH OT 70 -8.34000000e-01 15.9994 0
947 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
- 948 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0
- 949 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
+ 948 WATR 139 HOH HT 1 4.17000000e-01 1.00800 0
+ 949 WATR 140 HOH OT 70 -8.34000000e-01 15.9994 0
950 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
- 951 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0
- 952 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
+ 951 WATR 140 HOH HT 1 4.17000000e-01 1.00800 0
+ 952 WATR 141 HOH OT 70 -8.34000000e-01 15.9994 0
953 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
- 954 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0
- 955 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
+ 954 WATR 141 HOH HT 1 4.17000000e-01 1.00800 0
+ 955 WATR 142 HOH OT 70 -8.34000000e-01 15.9994 0
956 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
- 957 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0
- 958 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
- 959 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
- 960 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0
- 961 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
- 962 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
- 963 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0
- 964 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
- 965 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
- 966 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0
- 967 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
- 968 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
- 969 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0
- 970 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
- 971 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
- 972 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0
- 973 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
- 974 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
- 975 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0
- 976 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
- 977 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
- 978 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0
- 979 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
- 980 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
- 981 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0
- 982 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
- 983 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
- 984 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0
- 985 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
- 986 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
- 987 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0
- 988 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
- 989 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
- 990 WATR 154 HOH OT 70 -8.34000000e-01 15.9994 0
- 991 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
- 992 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
- 993 WATR 155 HOH OT 70 -8.34000000e-01 15.9994 0
- 994 WATR 155 HOH HT 1 4.17000000e-01 1.00800 0
- 995 WATR 155 HOH HT 1 4.17000000e-01 1.00800 0
- 996 WATR 156 HOH OT 70 -8.34000000e-01 15.9994 0
- 997 WATR 156 HOH HT 1 4.17000000e-01 1.00800 0
- 998 WATR 156 HOH HT 1 4.17000000e-01 1.00800 0
- 999 WATR 157 HOH OT 70 -8.34000000e-01 15.9994 0
- 1000 WATR 157 HOH HT 1 4.17000000e-01 1.00800 0
- 1001 WATR 157 HOH HT 1 4.17000000e-01 1.00800 0
- 1002 WATR 158 HOH OT 70 -8.34000000e-01 15.9994 0
- 1003 WATR 158 HOH HT 1 4.17000000e-01 1.00800 0
- 1004 WATR 158 HOH HT 1 4.17000000e-01 1.00800 0
- 1005 WATR 159 HOH OT 70 -8.34000000e-01 15.9994 0
- 1006 WATR 159 HOH HT 1 4.17000000e-01 1.00800 0
- 1007 WATR 159 HOH HT 1 4.17000000e-01 1.00800 0
- 1008 WATR 160 HOH OT 70 -8.34000000e-01 15.9994 0
- 1009 WATR 160 HOH HT 1 4.17000000e-01 1.00800 0
- 1010 WATR 160 HOH HT 1 4.17000000e-01 1.00800 0
- 1011 WATR 161 HOH OT 70 -8.34000000e-01 15.9994 0
- 1012 WATR 161 HOH HT 1 4.17000000e-01 1.00800 0
- 1013 WATR 161 HOH HT 1 4.17000000e-01 1.00800 0
- 1014 WATR 162 HOH OT 70 -8.34000000e-01 15.9994 0
- 1015 WATR 162 HOH HT 1 4.17000000e-01 1.00800 0
- 1016 WATR 162 HOH HT 1 4.17000000e-01 1.00800 0
- 1017 WATR 163 HOH OT 70 -8.34000000e-01 15.9994 0
- 1018 WATR 163 HOH HT 1 4.17000000e-01 1.00800 0
- 1019 WATR 163 HOH HT 1 4.17000000e-01 1.00800 0
- 1020 WATR 164 HOH OT 70 -8.34000000e-01 15.9994 0
- 1021 WATR 164 HOH HT 1 4.17000000e-01 1.00800 0
- 1022 WATR 164 HOH HT 1 4.17000000e-01 1.00800 0
- 1023 WATR 165 HOH OT 70 -8.34000000e-01 15.9994 0
- 1024 WATR 165 HOH HT 1 4.17000000e-01 1.00800 0
- 1025 WATR 165 HOH HT 1 4.17000000e-01 1.00800 0
- 1026 WATR 166 HOH OT 70 -8.34000000e-01 15.9994 0
- 1027 WATR 166 HOH HT 1 4.17000000e-01 1.00800 0
- 1028 WATR 166 HOH HT 1 4.17000000e-01 1.00800 0
- 1029 WATR 167 HOH OT 70 -8.34000000e-01 15.9994 0
- 1030 WATR 167 HOH HT 1 4.17000000e-01 1.00800 0
- 1031 WATR 167 HOH HT 1 4.17000000e-01 1.00800 0
- 1032 WATR 168 HOH OT 70 -8.34000000e-01 15.9994 0
- 1033 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0
- 1034 WATR 168 HOH HT 1 4.17000000e-01 1.00800 0
- 1035 WATR 169 HOH OT 70 -8.34000000e-01 15.9994 0
- 1036 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0
- 1037 WATR 169 HOH HT 1 4.17000000e-01 1.00800 0
- 1038 WATR 170 HOH OT 70 -8.34000000e-01 15.9994 0
- 1039 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0
- 1040 WATR 170 HOH HT 1 4.17000000e-01 1.00800 0
- 1041 WATR 171 HOH OT 70 -8.34000000e-01 15.9994 0
- 1042 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0
- 1043 WATR 171 HOH HT 1 4.17000000e-01 1.00800 0
- 1044 SALT 4 ION SOD 90 1.00000000e+00 22.9897 0
- 1045 WATR 172 HOH OT 70 -8.34000000e-01 15.9994 0
- 1046 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0
- 1047 WATR 172 HOH HT 1 4.17000000e-01 1.00800 0
- 1048 WATR 173 HOH OT 70 -8.34000000e-01 15.9994 0
- 1049 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0
- 1050 WATR 173 HOH HT 1 4.17000000e-01 1.00800 0
- 1051 WATR 174 HOH OT 70 -8.34000000e-01 15.9994 0
- 1052 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0
- 1053 WATR 174 HOH HT 1 4.17000000e-01 1.00800 0
- 1054 WATR 175 HOH OT 70 -8.34000000e-01 15.9994 0
- 1055 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0
- 1056 WATR 175 HOH HT 1 4.17000000e-01 1.00800 0
- 1057 WATR 176 HOH OT 70 -8.34000000e-01 15.9994 0
- 1058 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0
- 1059 WATR 176 HOH HT 1 4.17000000e-01 1.00800 0
- 1060 WATR 177 HOH OT 70 -8.34000000e-01 15.9994 0
- 1061 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0
- 1062 WATR 177 HOH HT 1 4.17000000e-01 1.00800 0
- 1063 WATR 178 HOH OT 70 -8.34000000e-01 15.9994 0
- 1064 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0
- 1065 WATR 178 HOH HT 1 4.17000000e-01 1.00800 0
- 1066 WATR 179 HOH OT 70 -8.34000000e-01 15.9994 0
- 1067 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0
- 1068 WATR 179 HOH HT 1 4.17000000e-01 1.00800 0
- 1069 WATR 180 HOH OT 70 -8.34000000e-01 15.9994 0
- 1070 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0
- 1071 WATR 180 HOH HT 1 4.17000000e-01 1.00800 0
- 1072 WATR 181 HOH OT 70 -8.34000000e-01 15.9994 0
- 1073 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0
- 1074 WATR 181 HOH HT 1 4.17000000e-01 1.00800 0
- 1075 WATR 182 HOH OT 70 -8.34000000e-01 15.9994 0
- 1076 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0
- 1077 WATR 182 HOH HT 1 4.17000000e-01 1.00800 0
- 1078 WATR 183 HOH OT 70 -8.34000000e-01 15.9994 0
- 1079 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0
- 1080 WATR 183 HOH HT 1 4.17000000e-01 1.00800 0
- 1081 WATR 184 HOH OT 70 -8.34000000e-01 15.9994 0
- 1082 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0
- 1083 WATR 184 HOH HT 1 4.17000000e-01 1.00800 0
- 1084 WATR 185 HOH OT 70 -8.34000000e-01 15.9994 0
- 1085 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0
- 1086 WATR 185 HOH HT 1 4.17000000e-01 1.00800 0
- 1087 WATR 186 HOH OT 70 -8.34000000e-01 15.9994 0
- 1088 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0
- 1089 WATR 186 HOH HT 1 4.17000000e-01 1.00800 0
- 1090 WATR 187 HOH OT 70 -8.34000000e-01 15.9994 0
- 1091 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0
- 1092 WATR 187 HOH HT 1 4.17000000e-01 1.00800 0
- 1093 WATR 188 HOH OT 70 -8.34000000e-01 15.9994 0
- 1094 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0
- 1095 WATR 188 HOH HT 1 4.17000000e-01 1.00800 0
- 1096 WATR 189 HOH OT 70 -8.34000000e-01 15.9994 0
- 1097 WATR 189 HOH HT 1 4.17000000e-01 1.00800 0
- 1098 WATR 189 HOH HT 1 4.17000000e-01 1.00800 0
- 1099 WATR 190 HOH OT 70 -8.34000000e-01 15.9994 0
- 1100 WATR 190 HOH HT 1 4.17000000e-01 1.00800 0
- 1101 WATR 190 HOH HT 1 4.17000000e-01 1.00800 0
- 1102 WATR 191 HOH OT 70 -8.34000000e-01 15.9994 0
- 1103 WATR 191 HOH HT 1 4.17000000e-01 1.00800 0
- 1104 WATR 191 HOH HT 1 4.17000000e-01 1.00800 0
- 1105 WATR 192 HOH OT 70 -8.34000000e-01 15.9994 0
- 1106 WATR 192 HOH HT 1 4.17000000e-01 1.00800 0
- 1107 WATR 192 HOH HT 1 4.17000000e-01 1.00800 0
- 1108 WATR 193 HOH OT 70 -8.34000000e-01 15.9994 0
- 1109 WATR 193 HOH HT 1 4.17000000e-01 1.00800 0
- 1110 WATR 193 HOH HT 1 4.17000000e-01 1.00800 0
- 1111 WATR 194 HOH OT 70 -8.34000000e-01 15.9994 0
- 1112 WATR 194 HOH HT 1 4.17000000e-01 1.00800 0
- 1113 WATR 194 HOH HT 1 4.17000000e-01 1.00800 0
- 1114 WATR 195 HOH OT 70 -8.34000000e-01 15.9994 0
- 1115 WATR 195 HOH HT 1 4.17000000e-01 1.00800 0
- 1116 WATR 195 HOH HT 1 4.17000000e-01 1.00800 0
- 1117 WATR 196 HOH OT 70 -8.34000000e-01 15.9994 0
- 1118 WATR 196 HOH HT 1 4.17000000e-01 1.00800 0
- 1119 WATR 196 HOH HT 1 4.17000000e-01 1.00800 0
- 1120 WATR 197 HOH OT 70 -8.34000000e-01 15.9994 0
- 1121 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0
- 1122 WATR 197 HOH HT 1 4.17000000e-01 1.00800 0
- 1123 WATR 198 HOH OT 70 -8.34000000e-01 15.9994 0
- 1124 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0
- 1125 WATR 198 HOH HT 1 4.17000000e-01 1.00800 0
- 1126 WATR 199 HOH OT 70 -8.34000000e-01 15.9994 0
- 1127 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0
- 1128 WATR 199 HOH HT 1 4.17000000e-01 1.00800 0
- 1129 WATR 200 HOH OT 70 -8.34000000e-01 15.9994 0
- 1130 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0
- 1131 WATR 200 HOH HT 1 4.17000000e-01 1.00800 0
- 1132 WATR 201 HOH OT 70 -8.34000000e-01 15.9994 0
- 1133 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0
- 1134 WATR 201 HOH HT 1 4.17000000e-01 1.00800 0
- 1135 WATR 202 HOH OT 70 -8.34000000e-01 15.9994 0
- 1136 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0
- 1137 WATR 202 HOH HT 1 4.17000000e-01 1.00800 0
- 1138 WATR 203 HOH OT 70 -8.34000000e-01 15.9994 0
- 1139 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0
- 1140 WATR 203 HOH HT 1 4.17000000e-01 1.00800 0
- 1141 WATR 204 HOH OT 70 -8.34000000e-01 15.9994 0
- 1142 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0
- 1143 WATR 204 HOH HT 1 4.17000000e-01 1.00800 0
- 1144 WATR 205 HOH OT 70 -8.34000000e-01 15.9994 0
- 1145 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0
- 1146 WATR 205 HOH HT 1 4.17000000e-01 1.00800 0
- 1147 WATR 206 HOH OT 70 -8.34000000e-01 15.9994 0
- 1148 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0
- 1149 WATR 206 HOH HT 1 4.17000000e-01 1.00800 0
- 1150 WATR 207 HOH OT 70 -8.34000000e-01 15.9994 0
- 1151 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0
- 1152 WATR 207 HOH HT 1 4.17000000e-01 1.00800 0
- 1153 WATR 208 HOH OT 70 -8.34000000e-01 15.9994 0
- 1154 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0
- 1155 WATR 208 HOH HT 1 4.17000000e-01 1.00800 0
- 1156 WATR 209 HOH OT 70 -8.34000000e-01 15.9994 0
- 1157 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0
- 1158 WATR 209 HOH HT 1 4.17000000e-01 1.00800 0
- 1159 WATR 210 HOH OT 70 -8.34000000e-01 15.9994 0
- 1160 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0
- 1161 WATR 210 HOH HT 1 4.17000000e-01 1.00800 0
- 1162 WATR 211 HOH OT 70 -8.34000000e-01 15.9994 0
- 1163 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0
- 1164 WATR 211 HOH HT 1 4.17000000e-01 1.00800 0
- 1165 WATR 212 HOH OT 70 -8.34000000e-01 15.9994 0
- 1166 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0
- 1167 WATR 212 HOH HT 1 4.17000000e-01 1.00800 0
- 1168 WATR 213 HOH OT 70 -8.34000000e-01 15.9994 0
- 1169 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0
- 1170 WATR 213 HOH HT 1 4.17000000e-01 1.00800 0
- 1171 WATR 214 HOH OT 70 -8.34000000e-01 15.9994 0
- 1172 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0
- 1173 WATR 214 HOH HT 1 4.17000000e-01 1.00800 0
- 1174 WATR 215 HOH OT 70 -8.34000000e-01 15.9994 0
- 1175 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0
- 1176 WATR 215 HOH HT 1 4.17000000e-01 1.00800 0
- 1177 WATR 216 HOH OT 70 -8.34000000e-01 15.9994 0
- 1178 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0
- 1179 WATR 216 HOH HT 1 4.17000000e-01 1.00800 0
- 1180 WATR 217 HOH OT 70 -8.34000000e-01 15.9994 0
- 1181 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0
- 1182 WATR 217 HOH HT 1 4.17000000e-01 1.00800 0
- 1183 WATR 218 HOH OT 70 -8.34000000e-01 15.9994 0
- 1184 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0
- 1185 WATR 218 HOH HT 1 4.17000000e-01 1.00800 0
- 1186 WATR 219 HOH OT 70 -8.34000000e-01 15.9994 0
- 1187 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0
- 1188 WATR 219 HOH HT 1 4.17000000e-01 1.00800 0
- 1189 WATR 220 HOH OT 70 -8.34000000e-01 15.9994 0
- 1190 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0
- 1191 WATR 220 HOH HT 1 4.17000000e-01 1.00800 0
- 1192 WATR 221 HOH OT 70 -8.34000000e-01 15.9994 0
- 1193 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0
- 1194 WATR 221 HOH HT 1 4.17000000e-01 1.00800 0
- 1195 WATR 222 HOH OT 70 -8.34000000e-01 15.9994 0
- 1196 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0
- 1197 WATR 222 HOH HT 1 4.17000000e-01 1.00800 0
- 1198 WATR 223 HOH OT 70 -8.34000000e-01 15.9994 0
- 1199 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0
- 1200 WATR 223 HOH HT 1 4.17000000e-01 1.00800 0
- 1201 WATR 224 HOH OT 70 -8.34000000e-01 15.9994 0
- 1202 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
- 1203 WATR 224 HOH HT 1 4.17000000e-01 1.00800 0
- 1204 WATR 225 HOH OT 70 -8.34000000e-01 15.9994 0
- 1205 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
- 1206 WATR 225 HOH HT 1 4.17000000e-01 1.00800 0
- 1207 WATR 226 HOH OT 70 -8.34000000e-01 15.9994 0
- 1208 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
- 1209 WATR 226 HOH HT 1 4.17000000e-01 1.00800 0
- 1210 WATR 227 HOH OT 70 -8.34000000e-01 15.9994 0
- 1211 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
- 1212 WATR 227 HOH HT 1 4.17000000e-01 1.00800 0
- 1213 WATR 228 HOH OT 70 -8.34000000e-01 15.9994 0
- 1214 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
- 1215 WATR 228 HOH HT 1 4.17000000e-01 1.00800 0
- 1216 WATR 229 HOH OT 70 -8.34000000e-01 15.9994 0
- 1217 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
- 1218 WATR 229 HOH HT 1 4.17000000e-01 1.00800 0
- 1219 WATR 230 HOH OT 70 -8.34000000e-01 15.9994 0
- 1220 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
- 1221 WATR 230 HOH HT 1 4.17000000e-01 1.00800 0
- 1222 WATR 231 HOH OT 70 -8.34000000e-01 15.9994 0
- 1223 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
- 1224 WATR 231 HOH HT 1 4.17000000e-01 1.00800 0
- 1225 WATR 232 HOH OT 70 -8.34000000e-01 15.9994 0
- 1226 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
- 1227 WATR 232 HOH HT 1 4.17000000e-01 1.00800 0
- 1228 WATR 233 HOH OT 70 -8.34000000e-01 15.9994 0
- 1229 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
- 1230 WATR 233 HOH HT 1 4.17000000e-01 1.00800 0
- 1231 WATR 234 HOH OT 70 -8.34000000e-01 15.9994 0
- 1232 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
- 1233 WATR 234 HOH HT 1 4.17000000e-01 1.00800 0
- 1234 WATR 235 HOH OT 70 -8.34000000e-01 15.9994 0
- 1235 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
- 1236 WATR 235 HOH HT 1 4.17000000e-01 1.00800 0
- 1237 WATR 236 HOH OT 70 -8.34000000e-01 15.9994 0
- 1238 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
- 1239 WATR 236 HOH HT 1 4.17000000e-01 1.00800 0
- 1240 WATR 237 HOH OT 70 -8.34000000e-01 15.9994 0
- 1241 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
- 1242 WATR 237 HOH HT 1 4.17000000e-01 1.00800 0
- 1243 WATR 238 HOH OT 70 -8.34000000e-01 15.9994 0
- 1244 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
- 1245 WATR 238 HOH HT 1 4.17000000e-01 1.00800 0
- 1246 WATR 239 HOH OT 70 -8.34000000e-01 15.9994 0
- 1247 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
- 1248 WATR 239 HOH HT 1 4.17000000e-01 1.00800 0
- 1249 WATR 240 HOH OT 70 -8.34000000e-01 15.9994 0
- 1250 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
- 1251 WATR 240 HOH HT 1 4.17000000e-01 1.00800 0
- 1252 WATR 241 HOH OT 70 -8.34000000e-01 15.9994 0
- 1253 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
- 1254 WATR 241 HOH HT 1 4.17000000e-01 1.00800 0
- 1255 WATR 242 HOH OT 70 -8.34000000e-01 15.9994 0
- 1256 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
- 1257 WATR 242 HOH HT 1 4.17000000e-01 1.00800 0
- 1258 WATR 243 HOH OT 70 -8.34000000e-01 15.9994 0
- 1259 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
- 1260 WATR 243 HOH HT 1 4.17000000e-01 1.00800 0
- 1261 WATR 244 HOH OT 70 -8.34000000e-01 15.9994 0
- 1262 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
- 1263 WATR 244 HOH HT 1 4.17000000e-01 1.00800 0
- 1264 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0
- 1265 WATR 245 HOH OT 70 -8.34000000e-01 15.9994 0
- 1266 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
- 1267 WATR 245 HOH HT 1 4.17000000e-01 1.00800 0
- 1268 WATR 246 HOH OT 70 -8.34000000e-01 15.9994 0
- 1269 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
- 1270 WATR 246 HOH HT 1 4.17000000e-01 1.00800 0
- 1271 WATR 247 HOH OT 70 -8.34000000e-01 15.9994 0
- 1272 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
- 1273 WATR 247 HOH HT 1 4.17000000e-01 1.00800 0
- 1274 WATR 248 HOH OT 70 -8.34000000e-01 15.9994 0
- 1275 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
- 1276 WATR 248 HOH HT 1 4.17000000e-01 1.00800 0
- 1277 WATR 249 HOH OT 70 -8.34000000e-01 15.9994 0
- 1278 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
- 1279 WATR 249 HOH HT 1 4.17000000e-01 1.00800 0
- 1280 WATR 250 HOH OT 70 -8.34000000e-01 15.9994 0
- 1281 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
- 1282 WATR 250 HOH HT 1 4.17000000e-01 1.00800 0
- 1283 WATR 251 HOH OT 70 -8.34000000e-01 15.9994 0
- 1284 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
- 1285 WATR 251 HOH HT 1 4.17000000e-01 1.00800 0
- 1286 WATR 252 HOH OT 70 -8.34000000e-01 15.9994 0
- 1287 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
- 1288 WATR 252 HOH HT 1 4.17000000e-01 1.00800 0
- 1289 WATR 253 HOH OT 70 -8.34000000e-01 15.9994 0
- 1290 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
- 1291 WATR 253 HOH HT 1 4.17000000e-01 1.00800 0
- 1292 WATR 254 HOH OT 70 -8.34000000e-01 15.9994 0
- 1293 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
- 1294 WATR 254 HOH HT 1 4.17000000e-01 1.00800 0
- 1295 WATR 255 HOH OT 70 -8.34000000e-01 15.9994 0
- 1296 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
- 1297 WATR 255 HOH HT 1 4.17000000e-01 1.00800 0
- 1298 WATR 256 HOH OT 70 -8.34000000e-01 15.9994 0
- 1299 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
- 1300 WATR 256 HOH HT 1 4.17000000e-01 1.00800 0
- 1301 WATR 257 HOH OT 70 -8.34000000e-01 15.9994 0
- 1302 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
- 1303 WATR 257 HOH HT 1 4.17000000e-01 1.00800 0
- 1304 WATR 258 HOH OT 70 -8.34000000e-01 15.9994 0
- 1305 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
- 1306 WATR 258 HOH HT 1 4.17000000e-01 1.00800 0
- 1307 WATR 259 HOH OT 70 -8.34000000e-01 15.9994 0
- 1308 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
- 1309 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
- 1310 WATR 260 HOH OT 70 -8.34000000e-01 15.9994 0
- 1311 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0
- 1312 WATR 260 HOH HT 1 4.17000000e-01 1.00800 0
- 1313 WATR 261 HOH OT 70 -8.34000000e-01 15.9994 0
- 1314 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0
- 1315 WATR 261 HOH HT 1 4.17000000e-01 1.00800 0
- 1316 WATR 262 HOH OT 70 -8.34000000e-01 15.9994 0
- 1317 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0
- 1318 WATR 262 HOH HT 1 4.17000000e-01 1.00800 0
- 1319 WATR 263 HOH OT 70 -8.34000000e-01 15.9994 0
- 1320 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0
- 1321 WATR 263 HOH HT 1 4.17000000e-01 1.00800 0
- 1322 WATR 264 HOH OT 70 -8.34000000e-01 15.9994 0
- 1323 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
- 1324 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
- 1325 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0
- 1326 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
- 1327 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
- 1328 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0
- 1329 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
- 1330 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
- 1331 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0
- 1332 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
- 1333 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
- 1334 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0
- 1335 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0
- 1336 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
- 1337 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
- 1338 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0
- 1339 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
- 1340 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
- 1341 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0
- 1342 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
- 1343 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
- 1344 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0
- 1345 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
- 1346 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
- 1347 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0
- 1348 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
- 1349 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
- 1350 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0
- 1351 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0
- 1352 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
+ 957 WATR 142 HOH HT 1 4.17000000e-01 1.00800 0
+ 958 SALT 5 ION SOD 90 1.00000000e+00 22.9897 0
+ 959 WATR 143 HOH OT 70 -8.34000000e-01 15.9994 0
+ 960 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
+ 961 WATR 143 HOH HT 1 4.17000000e-01 1.00800 0
+ 962 WATR 144 HOH OT 70 -8.34000000e-01 15.9994 0
+ 963 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
+ 964 WATR 144 HOH HT 1 4.17000000e-01 1.00800 0
+ 965 WATR 145 HOH OT 70 -8.34000000e-01 15.9994 0
+ 966 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
+ 967 WATR 145 HOH HT 1 4.17000000e-01 1.00800 0
+ 968 WATR 146 HOH OT 70 -8.34000000e-01 15.9994 0
+ 969 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
+ 970 WATR 146 HOH HT 1 4.17000000e-01 1.00800 0
+ 971 WATR 147 HOH OT 70 -8.34000000e-01 15.9994 0
+ 972 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
+ 973 WATR 147 HOH HT 1 4.17000000e-01 1.00800 0
+ 974 WATR 148 HOH OT 70 -8.34000000e-01 15.9994 0
+ 975 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
+ 976 WATR 148 HOH HT 1 4.17000000e-01 1.00800 0
+ 977 WATR 149 HOH OT 70 -8.34000000e-01 15.9994 0
+ 978 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
+ 979 WATR 149 HOH HT 1 4.17000000e-01 1.00800 0
+ 980 WATR 150 HOH OT 70 -8.34000000e-01 15.9994 0
+ 981 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
+ 982 WATR 150 HOH HT 1 4.17000000e-01 1.00800 0
+ 983 WATR 151 HOH OT 70 -8.34000000e-01 15.9994 0
+ 984 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
+ 985 WATR 151 HOH HT 1 4.17000000e-01 1.00800 0
+ 986 WATR 152 HOH OT 70 -8.34000000e-01 15.9994 0
+ 987 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
+ 988 WATR 152 HOH HT 1 4.17000000e-01 1.00800 0
+ 989 WATR 153 HOH OT 70 -8.34000000e-01 15.9994 0
+ 990 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
+ 991 WATR 153 HOH HT 1 4.17000000e-01 1.00800 0
+ 992 WATR 154 HOH OT 70 -8.34000000e-01 15.9994 0
+ 993 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
+ 994 WATR 154 HOH HT 1 4.17000000e-01 1.00800 0
+ 995 WATR 155 HOH OT 70 -8.34000000e-01 15.9994 0
+ 996 WATR 155 HOH HT 1 4.17000000e-01 1.00800 0
+ 997 WATR 155 HOH HT 1 4.17000000e-01 1.00800 0
+ 998 WATR 156 HOH OT 70 -8.34000000e-01 15.9994 0
+ 999 WATR 156 HOH HT 1 4.17000000e-01 1.00800 0
+ 1000 WATR 156 HOH HT 1 4.17000000e-01 1.00800 0
+ 1001 WATR 157 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1002 WATR 157 HOH HT 1 4.17000000e-01 1.00800 0
+ 1003 WATR 157 HOH HT 1 4.17000000e-01 1.00800 0
+ 1004 WATR 158 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1005 WATR 158 HOH HT 1 4.17000000e-01 1.00800 0
+ 1006 WATR 158 HOH HT 1 4.17000000e-01 1.00800 0
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+ 1037 SALT 6 ION SOD 90 1.00000000e+00 22.9897 0
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+ 1260 SALT 7 ION SOD 90 1.00000000e+00 22.9897 0
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+ 1311 WATR 259 HOH HT 1 4.17000000e-01 1.00800 0
+ 1312 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0
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+ 1326 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
+ 1327 WATR 264 HOH HT 1 4.17000000e-01 1.00800 0
+ 1328 WATR 265 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1329 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
+ 1330 WATR 265 HOH HT 1 4.17000000e-01 1.00800 0
+ 1331 WATR 266 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1332 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
+ 1333 WATR 266 HOH HT 1 4.17000000e-01 1.00800 0
+ 1334 WATR 267 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1335 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
+ 1336 WATR 267 HOH HT 1 4.17000000e-01 1.00800 0
+ 1337 WATR 268 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1338 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
+ 1339 WATR 268 HOH HT 1 4.17000000e-01 1.00800 0
+ 1340 WATR 269 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1341 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
+ 1342 WATR 269 HOH HT 1 4.17000000e-01 1.00800 0
+ 1343 WATR 270 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1344 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
+ 1345 WATR 270 HOH HT 1 4.17000000e-01 1.00800 0
+ 1346 WATR 271 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1347 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
+ 1348 WATR 271 HOH HT 1 4.17000000e-01 1.00800 0
+ 1349 WATR 272 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1350 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
+ 1351 WATR 272 HOH HT 1 4.17000000e-01 1.00800 0
+ 1352 WATR 273 HOH OT 70 -8.34000000e-01 15.9994 0
1353 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
- 1354 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0
- 1355 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
+ 1354 WATR 273 HOH HT 1 4.17000000e-01 1.00800 0
+ 1355 WATR 274 HOH OT 70 -8.34000000e-01 15.9994 0
1356 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
- 1357 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0
- 1358 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
+ 1357 WATR 274 HOH HT 1 4.17000000e-01 1.00800 0
+ 1358 WATR 275 HOH OT 70 -8.34000000e-01 15.9994 0
1359 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
- 1360 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0
- 1361 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
+ 1360 WATR 275 HOH HT 1 4.17000000e-01 1.00800 0
+ 1361 WATR 276 HOH OT 70 -8.34000000e-01 15.9994 0
1362 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
- 1363 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0
- 1364 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
+ 1363 WATR 276 HOH HT 1 4.17000000e-01 1.00800 0
+ 1364 WATR 277 HOH OT 70 -8.34000000e-01 15.9994 0
1365 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
- 1366 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0
- 1367 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
+ 1366 WATR 277 HOH HT 1 4.17000000e-01 1.00800 0
+ 1367 WATR 278 HOH OT 70 -8.34000000e-01 15.9994 0
1368 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
- 1369 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0
- 1370 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
+ 1369 WATR 278 HOH HT 1 4.17000000e-01 1.00800 0
+ 1370 WATR 279 HOH OT 70 -8.34000000e-01 15.9994 0
1371 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
- 1372 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0
- 1373 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
+ 1372 WATR 279 HOH HT 1 4.17000000e-01 1.00800 0
+ 1373 WATR 280 HOH OT 70 -8.34000000e-01 15.9994 0
1374 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
- 1375 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0
- 1376 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
+ 1375 WATR 280 HOH HT 1 4.17000000e-01 1.00800 0
+ 1376 WATR 281 HOH OT 70 -8.34000000e-01 15.9994 0
1377 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
- 1378 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0
- 1379 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
+ 1378 WATR 281 HOH HT 1 4.17000000e-01 1.00800 0
+ 1379 WATR 282 HOH OT 70 -8.34000000e-01 15.9994 0
1380 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
- 1381 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0
- 1382 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
+ 1381 WATR 282 HOH HT 1 4.17000000e-01 1.00800 0
+ 1382 WATR 283 HOH OT 70 -8.34000000e-01 15.9994 0
1383 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
- 1384 SALT 8 ION SOD 90 1.00000000e+00 22.9897 0
- 1385 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0
- 1386 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1384 WATR 283 HOH HT 1 4.17000000e-01 1.00800 0
+ 1385 WATR 284 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1386 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
1387 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
- 1388 WATR 284 HOH HT 1 4.17000000e-01 1.00800 0
- 1389 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1388 WATR 285 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1389 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
1390 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
- 1391 WATR 285 HOH HT 1 4.17000000e-01 1.00800 0
- 1392 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1391 WATR 286 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1392 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
1393 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
- 1394 WATR 286 HOH HT 1 4.17000000e-01 1.00800 0
- 1395 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1394 WATR 287 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1395 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
1396 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
- 1397 WATR 287 HOH HT 1 4.17000000e-01 1.00800 0
- 1398 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1397 WATR 288 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1398 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
1399 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
- 1400 WATR 288 HOH HT 1 4.17000000e-01 1.00800 0
- 1401 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1400 WATR 289 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1401 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
1402 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
- 1403 WATR 289 HOH HT 1 4.17000000e-01 1.00800 0
- 1404 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1403 WATR 290 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1404 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
1405 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
- 1406 WATR 290 HOH HT 1 4.17000000e-01 1.00800 0
- 1407 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1406 WATR 291 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1407 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
1408 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
- 1409 WATR 291 HOH HT 1 4.17000000e-01 1.00800 0
- 1410 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1409 WATR 292 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1410 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
1411 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
- 1412 WATR 292 HOH HT 1 4.17000000e-01 1.00800 0
- 1413 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1412 WATR 293 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1413 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
1414 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
- 1415 WATR 293 HOH HT 1 4.17000000e-01 1.00800 0
- 1416 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1415 WATR 294 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1416 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
1417 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
- 1418 WATR 294 HOH HT 1 4.17000000e-01 1.00800 0
- 1419 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1418 WATR 295 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1419 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
1420 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
- 1421 WATR 295 HOH HT 1 4.17000000e-01 1.00800 0
- 1422 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1421 WATR 296 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1422 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
1423 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
- 1424 WATR 296 HOH HT 1 4.17000000e-01 1.00800 0
- 1425 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1424 WATR 297 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1425 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
1426 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
- 1427 WATR 297 HOH HT 1 4.17000000e-01 1.00800 0
- 1428 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0
- 1429 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0
- 1430 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0
- 1431 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
- 1432 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
- 1433 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0
- 1434 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
- 1435 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
- 1436 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0
- 1437 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
- 1438 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
- 1439 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0
- 1440 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
- 1441 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
- 1442 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0
- 1443 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
- 1444 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
- 1445 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0
- 1446 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
- 1447 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
- 1448 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0
- 1449 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
- 1450 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
- 1451 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0
- 1452 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
- 1453 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
- 1454 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0
- 1455 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
- 1456 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
- 1457 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0
- 1458 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
- 1459 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
- 1460 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0
- 1461 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
- 1462 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
- 1463 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0
- 1464 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
- 1465 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
- 1466 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0
- 1467 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
- 1468 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
- 1469 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0
- 1470 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
- 1471 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
- 1472 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0
- 1473 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
- 1474 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
- 1475 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0
- 1476 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
- 1477 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
- 1478 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0
- 1479 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
- 1480 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
- 1481 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0
- 1482 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
- 1483 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
- 1484 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0
- 1485 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
- 1486 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
- 1487 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0
- 1488 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
- 1489 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
- 1490 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0
- 1491 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
- 1492 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
- 1493 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0
- 1494 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
- 1495 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
- 1496 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0
- 1497 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
- 1498 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
- 1499 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0
- 1500 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
- 1501 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
- 1502 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1427 WATR 298 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1428 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
+ 1429 WATR 298 HOH HT 1 4.17000000e-01 1.00800 0
+ 1430 WATR 299 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1431 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
+ 1432 WATR 299 HOH HT 1 4.17000000e-01 1.00800 0
+ 1433 WATR 300 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1434 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
+ 1435 WATR 300 HOH HT 1 4.17000000e-01 1.00800 0
+ 1436 WATR 301 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1437 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
+ 1438 WATR 301 HOH HT 1 4.17000000e-01 1.00800 0
+ 1439 WATR 302 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1440 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
+ 1441 WATR 302 HOH HT 1 4.17000000e-01 1.00800 0
+ 1442 WATR 303 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1443 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
+ 1444 WATR 303 HOH HT 1 4.17000000e-01 1.00800 0
+ 1445 SALT 9 ION SOD 90 1.00000000e+00 22.9897 0
+ 1446 WATR 304 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1447 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
+ 1448 WATR 304 HOH HT 1 4.17000000e-01 1.00800 0
+ 1449 WATR 305 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1450 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
+ 1451 WATR 305 HOH HT 1 4.17000000e-01 1.00800 0
+ 1452 WATR 306 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1453 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
+ 1454 WATR 306 HOH HT 1 4.17000000e-01 1.00800 0
+ 1455 WATR 307 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1456 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
+ 1457 WATR 307 HOH HT 1 4.17000000e-01 1.00800 0
+ 1458 WATR 308 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1459 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
+ 1460 WATR 308 HOH HT 1 4.17000000e-01 1.00800 0
+ 1461 WATR 309 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1462 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
+ 1463 WATR 309 HOH HT 1 4.17000000e-01 1.00800 0
+ 1464 WATR 310 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1465 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
+ 1466 WATR 310 HOH HT 1 4.17000000e-01 1.00800 0
+ 1467 WATR 311 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1468 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
+ 1469 WATR 311 HOH HT 1 4.17000000e-01 1.00800 0
+ 1470 WATR 312 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1471 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
+ 1472 WATR 312 HOH HT 1 4.17000000e-01 1.00800 0
+ 1473 WATR 313 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1474 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
+ 1475 WATR 313 HOH HT 1 4.17000000e-01 1.00800 0
+ 1476 WATR 314 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1477 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
+ 1478 WATR 314 HOH HT 1 4.17000000e-01 1.00800 0
+ 1479 WATR 315 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1480 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
+ 1481 WATR 315 HOH HT 1 4.17000000e-01 1.00800 0
+ 1482 WATR 316 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1483 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
+ 1484 WATR 316 HOH HT 1 4.17000000e-01 1.00800 0
+ 1485 WATR 317 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1486 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
+ 1487 WATR 317 HOH HT 1 4.17000000e-01 1.00800 0
+ 1488 WATR 318 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1489 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
+ 1490 WATR 318 HOH HT 1 4.17000000e-01 1.00800 0
+ 1491 WATR 319 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1492 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
+ 1493 WATR 319 HOH HT 1 4.17000000e-01 1.00800 0
+ 1494 WATR 320 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1495 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
+ 1496 WATR 320 HOH HT 1 4.17000000e-01 1.00800 0
+ 1497 WATR 321 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1498 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
+ 1499 WATR 321 HOH HT 1 4.17000000e-01 1.00800 0
+ 1500 SALT 10 ION SOD 90 1.00000000e+00 22.9897 0
+ 1501 WATR 322 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1502 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
1503 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
- 1504 WATR 322 HOH HT 1 4.17000000e-01 1.00800 0
- 1505 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1504 WATR 323 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1505 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
1506 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
- 1507 WATR 323 HOH HT 1 4.17000000e-01 1.00800 0
- 1508 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1507 WATR 324 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1508 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
1509 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
- 1510 WATR 324 HOH HT 1 4.17000000e-01 1.00800 0
- 1511 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1510 WATR 325 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1511 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
1512 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
- 1513 WATR 325 HOH HT 1 4.17000000e-01 1.00800 0
- 1514 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1513 WATR 326 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1514 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
1515 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
- 1516 WATR 326 HOH HT 1 4.17000000e-01 1.00800 0
- 1517 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1516 WATR 327 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1517 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
1518 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
- 1519 WATR 327 HOH HT 1 4.17000000e-01 1.00800 0
- 1520 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1519 WATR 328 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1520 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
1521 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
- 1522 WATR 328 HOH HT 1 4.17000000e-01 1.00800 0
- 1523 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0
- 1524 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0
- 1525 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
- 1526 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
- 1527 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0
- 1528 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
- 1529 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
- 1530 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0
- 1531 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
- 1532 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
- 1533 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0
- 1534 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
- 1535 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
- 1536 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0
- 1537 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
- 1538 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
- 1539 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0
- 1540 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
- 1541 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
- 1542 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0
- 1543 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
- 1544 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
- 1545 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0
- 1546 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
- 1547 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
- 1548 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0
- 1549 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
- 1550 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
- 1551 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0
- 1552 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
- 1553 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
- 1554 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0
- 1555 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
- 1556 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
- 1557 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0
- 1558 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
- 1559 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
- 1560 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0
- 1561 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
- 1562 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
- 1563 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0
- 1564 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
- 1565 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
- 1566 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0
- 1567 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
- 1568 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
- 1569 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0
- 1570 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
- 1571 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
- 1572 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0
- 1573 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
- 1574 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
- 1575 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1522 WATR 329 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1523 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
+ 1524 WATR 329 HOH HT 1 4.17000000e-01 1.00800 0
+ 1525 WATR 330 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1526 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
+ 1527 WATR 330 HOH HT 1 4.17000000e-01 1.00800 0
+ 1528 WATR 331 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1529 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
+ 1530 WATR 331 HOH HT 1 4.17000000e-01 1.00800 0
+ 1531 WATR 332 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1532 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
+ 1533 WATR 332 HOH HT 1 4.17000000e-01 1.00800 0
+ 1534 WATR 333 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1535 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
+ 1536 WATR 333 HOH HT 1 4.17000000e-01 1.00800 0
+ 1537 WATR 334 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1538 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
+ 1539 WATR 334 HOH HT 1 4.17000000e-01 1.00800 0
+ 1540 WATR 335 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1541 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
+ 1542 WATR 335 HOH HT 1 4.17000000e-01 1.00800 0
+ 1543 WATR 336 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1544 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
+ 1545 WATR 336 HOH HT 1 4.17000000e-01 1.00800 0
+ 1546 WATR 337 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1547 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
+ 1548 WATR 337 HOH HT 1 4.17000000e-01 1.00800 0
+ 1549 WATR 338 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1550 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
+ 1551 WATR 338 HOH HT 1 4.17000000e-01 1.00800 0
+ 1552 WATR 339 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1553 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
+ 1554 WATR 339 HOH HT 1 4.17000000e-01 1.00800 0
+ 1555 WATR 340 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1556 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
+ 1557 WATR 340 HOH HT 1 4.17000000e-01 1.00800 0
+ 1558 WATR 341 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1559 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
+ 1560 WATR 341 HOH HT 1 4.17000000e-01 1.00800 0
+ 1561 WATR 342 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1562 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
+ 1563 WATR 342 HOH HT 1 4.17000000e-01 1.00800 0
+ 1564 WATR 343 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1565 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
+ 1566 WATR 343 HOH HT 1 4.17000000e-01 1.00800 0
+ 1567 WATR 344 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1568 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
+ 1569 WATR 344 HOH HT 1 4.17000000e-01 1.00800 0
+ 1570 WATR 345 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1571 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
+ 1572 WATR 345 HOH HT 1 4.17000000e-01 1.00800 0
+ 1573 SALT 11 ION SOD 90 1.00000000e+00 22.9897 0
+ 1574 WATR 346 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1575 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
1576 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
- 1577 WATR 346 HOH HT 1 4.17000000e-01 1.00800 0
- 1578 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1577 WATR 347 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1578 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
1579 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
- 1580 WATR 347 HOH HT 1 4.17000000e-01 1.00800 0
- 1581 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1580 WATR 348 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1581 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
1582 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
- 1583 WATR 348 HOH HT 1 4.17000000e-01 1.00800 0
- 1584 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1583 WATR 349 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1584 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
1585 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
- 1586 WATR 349 HOH HT 1 4.17000000e-01 1.00800 0
+ 1586 SALT 12 ION SOD 90 1.00000000e+00 22.9897 0
1587 WATR 350 HOH OT 70 -8.34000000e-01 15.9994 0
1588 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0
1589 WATR 350 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1654,160 +1654,160 @@ PSF
1647 WATR 370 HOH OT 70 -8.34000000e-01 15.9994 0
1648 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0
1649 WATR 370 HOH HT 1 4.17000000e-01 1.00800 0
- 1650 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0
- 1651 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
+ 1650 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0
+ 1651 WATR 371 HOH OT 70 -8.34000000e-01 15.9994 0
1652 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
- 1653 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0
- 1654 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
+ 1653 WATR 371 HOH HT 1 4.17000000e-01 1.00800 0
+ 1654 WATR 372 HOH OT 70 -8.34000000e-01 15.9994 0
1655 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
- 1656 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0
- 1657 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
+ 1656 WATR 372 HOH HT 1 4.17000000e-01 1.00800 0
+ 1657 WATR 373 HOH OT 70 -8.34000000e-01 15.9994 0
1658 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
- 1659 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0
- 1660 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
+ 1659 WATR 373 HOH HT 1 4.17000000e-01 1.00800 0
+ 1660 WATR 374 HOH OT 70 -8.34000000e-01 15.9994 0
1661 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
- 1662 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0
- 1663 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
+ 1662 WATR 374 HOH HT 1 4.17000000e-01 1.00800 0
+ 1663 WATR 375 HOH OT 70 -8.34000000e-01 15.9994 0
1664 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
- 1665 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0
- 1666 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
+ 1665 WATR 375 HOH HT 1 4.17000000e-01 1.00800 0
+ 1666 WATR 376 HOH OT 70 -8.34000000e-01 15.9994 0
1667 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
- 1668 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0
- 1669 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
+ 1668 WATR 376 HOH HT 1 4.17000000e-01 1.00800 0
+ 1669 WATR 377 HOH OT 70 -8.34000000e-01 15.9994 0
1670 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
- 1671 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0
- 1672 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
+ 1671 WATR 377 HOH HT 1 4.17000000e-01 1.00800 0
+ 1672 WATR 378 HOH OT 70 -8.34000000e-01 15.9994 0
1673 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
- 1674 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0
- 1675 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
+ 1674 WATR 378 HOH HT 1 4.17000000e-01 1.00800 0
+ 1675 WATR 379 HOH OT 70 -8.34000000e-01 15.9994 0
1676 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
- 1677 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0
- 1678 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
+ 1677 WATR 379 HOH HT 1 4.17000000e-01 1.00800 0
+ 1678 WATR 380 HOH OT 70 -8.34000000e-01 15.9994 0
1679 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
- 1680 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0
- 1681 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
+ 1680 WATR 380 HOH HT 1 4.17000000e-01 1.00800 0
+ 1681 WATR 381 HOH OT 70 -8.34000000e-01 15.9994 0
1682 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
- 1683 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0
- 1684 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
+ 1683 WATR 381 HOH HT 1 4.17000000e-01 1.00800 0
+ 1684 WATR 382 HOH OT 70 -8.34000000e-01 15.9994 0
1685 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
- 1686 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0
- 1687 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
+ 1686 WATR 382 HOH HT 1 4.17000000e-01 1.00800 0
+ 1687 WATR 383 HOH OT 70 -8.34000000e-01 15.9994 0
1688 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
- 1689 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0
- 1690 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
+ 1689 WATR 383 HOH HT 1 4.17000000e-01 1.00800 0
+ 1690 WATR 384 HOH OT 70 -8.34000000e-01 15.9994 0
1691 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
- 1692 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0
- 1693 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
+ 1692 WATR 384 HOH HT 1 4.17000000e-01 1.00800 0
+ 1693 WATR 385 HOH OT 70 -8.34000000e-01 15.9994 0
1694 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
- 1695 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0
- 1696 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
+ 1695 WATR 385 HOH HT 1 4.17000000e-01 1.00800 0
+ 1696 WATR 386 HOH OT 70 -8.34000000e-01 15.9994 0
1697 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
- 1698 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0
- 1699 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
+ 1698 WATR 386 HOH HT 1 4.17000000e-01 1.00800 0
+ 1699 WATR 387 HOH OT 70 -8.34000000e-01 15.9994 0
1700 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
- 1701 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0
- 1702 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
+ 1701 WATR 387 HOH HT 1 4.17000000e-01 1.00800 0
+ 1702 WATR 388 HOH OT 70 -8.34000000e-01 15.9994 0
1703 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
- 1704 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0
- 1705 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
+ 1704 WATR 388 HOH HT 1 4.17000000e-01 1.00800 0
+ 1705 WATR 389 HOH OT 70 -8.34000000e-01 15.9994 0
1706 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
- 1707 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0
- 1708 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
+ 1707 WATR 389 HOH HT 1 4.17000000e-01 1.00800 0
+ 1708 WATR 390 HOH OT 70 -8.34000000e-01 15.9994 0
1709 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
- 1710 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0
- 1711 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
+ 1710 WATR 390 HOH HT 1 4.17000000e-01 1.00800 0
+ 1711 WATR 391 HOH OT 70 -8.34000000e-01 15.9994 0
1712 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
- 1713 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0
- 1714 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
+ 1713 WATR 391 HOH HT 1 4.17000000e-01 1.00800 0
+ 1714 WATR 392 HOH OT 70 -8.34000000e-01 15.9994 0
1715 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
- 1716 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0
- 1717 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
+ 1716 WATR 392 HOH HT 1 4.17000000e-01 1.00800 0
+ 1717 WATR 393 HOH OT 70 -8.34000000e-01 15.9994 0
1718 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
- 1719 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0
- 1720 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
+ 1719 WATR 393 HOH HT 1 4.17000000e-01 1.00800 0
+ 1720 WATR 394 HOH OT 70 -8.34000000e-01 15.9994 0
1721 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
- 1722 WATR 395 HOH OT 70 -8.34000000e-01 15.9994 0
- 1723 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0
+ 1722 WATR 394 HOH HT 1 4.17000000e-01 1.00800 0
+ 1723 WATR 395 HOH OT 70 -8.34000000e-01 15.9994 0
1724 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0
- 1725 WATR 396 HOH OT 70 -8.34000000e-01 15.9994 0
- 1726 WATR 396 HOH HT 1 4.17000000e-01 1.00800 0
+ 1725 WATR 395 HOH HT 1 4.17000000e-01 1.00800 0
+ 1726 WATR 396 HOH OT 70 -8.34000000e-01 15.9994 0
1727 WATR 396 HOH HT 1 4.17000000e-01 1.00800 0
- 1728 WATR 397 HOH OT 70 -8.34000000e-01 15.9994 0
- 1729 WATR 397 HOH HT 1 4.17000000e-01 1.00800 0
+ 1728 WATR 396 HOH HT 1 4.17000000e-01 1.00800 0
+ 1729 WATR 397 HOH OT 70 -8.34000000e-01 15.9994 0
1730 WATR 397 HOH HT 1 4.17000000e-01 1.00800 0
- 1731 WATR 398 HOH OT 70 -8.34000000e-01 15.9994 0
- 1732 WATR 398 HOH HT 1 4.17000000e-01 1.00800 0
+ 1731 WATR 397 HOH HT 1 4.17000000e-01 1.00800 0
+ 1732 WATR 398 HOH OT 70 -8.34000000e-01 15.9994 0
1733 WATR 398 HOH HT 1 4.17000000e-01 1.00800 0
- 1734 WATR 399 HOH OT 70 -8.34000000e-01 15.9994 0
- 1735 WATR 399 HOH HT 1 4.17000000e-01 1.00800 0
+ 1734 WATR 398 HOH HT 1 4.17000000e-01 1.00800 0
+ 1735 WATR 399 HOH OT 70 -8.34000000e-01 15.9994 0
1736 WATR 399 HOH HT 1 4.17000000e-01 1.00800 0
- 1737 WATR 400 HOH OT 70 -8.34000000e-01 15.9994 0
- 1738 WATR 400 HOH HT 1 4.17000000e-01 1.00800 0
+ 1737 WATR 399 HOH HT 1 4.17000000e-01 1.00800 0
+ 1738 WATR 400 HOH OT 70 -8.34000000e-01 15.9994 0
1739 WATR 400 HOH HT 1 4.17000000e-01 1.00800 0
- 1740 WATR 401 HOH OT 70 -8.34000000e-01 15.9994 0
- 1741 WATR 401 HOH HT 1 4.17000000e-01 1.00800 0
+ 1740 WATR 400 HOH HT 1 4.17000000e-01 1.00800 0
+ 1741 WATR 401 HOH OT 70 -8.34000000e-01 15.9994 0
1742 WATR 401 HOH HT 1 4.17000000e-01 1.00800 0
- 1743 WATR 402 HOH OT 70 -8.34000000e-01 15.9994 0
- 1744 WATR 402 HOH HT 1 4.17000000e-01 1.00800 0
+ 1743 WATR 401 HOH HT 1 4.17000000e-01 1.00800 0
+ 1744 WATR 402 HOH OT 70 -8.34000000e-01 15.9994 0
1745 WATR 402 HOH HT 1 4.17000000e-01 1.00800 0
- 1746 WATR 403 HOH OT 70 -8.34000000e-01 15.9994 0
- 1747 WATR 403 HOH HT 1 4.17000000e-01 1.00800 0
+ 1746 WATR 402 HOH HT 1 4.17000000e-01 1.00800 0
+ 1747 WATR 403 HOH OT 70 -8.34000000e-01 15.9994 0
1748 WATR 403 HOH HT 1 4.17000000e-01 1.00800 0
- 1749 WATR 404 HOH OT 70 -8.34000000e-01 15.9994 0
- 1750 WATR 404 HOH HT 1 4.17000000e-01 1.00800 0
+ 1749 WATR 403 HOH HT 1 4.17000000e-01 1.00800 0
+ 1750 WATR 404 HOH OT 70 -8.34000000e-01 15.9994 0
1751 WATR 404 HOH HT 1 4.17000000e-01 1.00800 0
- 1752 WATR 405 HOH OT 70 -8.34000000e-01 15.9994 0
- 1753 WATR 405 HOH HT 1 4.17000000e-01 1.00800 0
+ 1752 WATR 404 HOH HT 1 4.17000000e-01 1.00800 0
+ 1753 WATR 405 HOH OT 70 -8.34000000e-01 15.9994 0
1754 WATR 405 HOH HT 1 4.17000000e-01 1.00800 0
- 1755 WATR 406 HOH OT 70 -8.34000000e-01 15.9994 0
- 1756 WATR 406 HOH HT 1 4.17000000e-01 1.00800 0
+ 1755 WATR 405 HOH HT 1 4.17000000e-01 1.00800 0
+ 1756 WATR 406 HOH OT 70 -8.34000000e-01 15.9994 0
1757 WATR 406 HOH HT 1 4.17000000e-01 1.00800 0
- 1758 WATR 407 HOH OT 70 -8.34000000e-01 15.9994 0
- 1759 WATR 407 HOH HT 1 4.17000000e-01 1.00800 0
+ 1758 WATR 406 HOH HT 1 4.17000000e-01 1.00800 0
+ 1759 WATR 407 HOH OT 70 -8.34000000e-01 15.9994 0
1760 WATR 407 HOH HT 1 4.17000000e-01 1.00800 0
- 1761 WATR 408 HOH OT 70 -8.34000000e-01 15.9994 0
- 1762 WATR 408 HOH HT 1 4.17000000e-01 1.00800 0
+ 1761 WATR 407 HOH HT 1 4.17000000e-01 1.00800 0
+ 1762 WATR 408 HOH OT 70 -8.34000000e-01 15.9994 0
1763 WATR 408 HOH HT 1 4.17000000e-01 1.00800 0
- 1764 WATR 409 HOH OT 70 -8.34000000e-01 15.9994 0
- 1765 WATR 409 HOH HT 1 4.17000000e-01 1.00800 0
+ 1764 WATR 408 HOH HT 1 4.17000000e-01 1.00800 0
+ 1765 WATR 409 HOH OT 70 -8.34000000e-01 15.9994 0
1766 WATR 409 HOH HT 1 4.17000000e-01 1.00800 0
- 1767 WATR 410 HOH OT 70 -8.34000000e-01 15.9994 0
- 1768 WATR 410 HOH HT 1 4.17000000e-01 1.00800 0
+ 1767 WATR 409 HOH HT 1 4.17000000e-01 1.00800 0
+ 1768 WATR 410 HOH OT 70 -8.34000000e-01 15.9994 0
1769 WATR 410 HOH HT 1 4.17000000e-01 1.00800 0
- 1770 WATR 411 HOH OT 70 -8.34000000e-01 15.9994 0
- 1771 WATR 411 HOH HT 1 4.17000000e-01 1.00800 0
+ 1770 WATR 410 HOH HT 1 4.17000000e-01 1.00800 0
+ 1771 WATR 411 HOH OT 70 -8.34000000e-01 15.9994 0
1772 WATR 411 HOH HT 1 4.17000000e-01 1.00800 0
- 1773 WATR 412 HOH OT 70 -8.34000000e-01 15.9994 0
- 1774 WATR 412 HOH HT 1 4.17000000e-01 1.00800 0
+ 1773 WATR 411 HOH HT 1 4.17000000e-01 1.00800 0
+ 1774 WATR 412 HOH OT 70 -8.34000000e-01 15.9994 0
1775 WATR 412 HOH HT 1 4.17000000e-01 1.00800 0
- 1776 WATR 413 HOH OT 70 -8.34000000e-01 15.9994 0
- 1777 WATR 413 HOH HT 1 4.17000000e-01 1.00800 0
+ 1776 WATR 412 HOH HT 1 4.17000000e-01 1.00800 0
+ 1777 WATR 413 HOH OT 70 -8.34000000e-01 15.9994 0
1778 WATR 413 HOH HT 1 4.17000000e-01 1.00800 0
- 1779 WATR 414 HOH OT 70 -8.34000000e-01 15.9994 0
- 1780 WATR 414 HOH HT 1 4.17000000e-01 1.00800 0
+ 1779 WATR 413 HOH HT 1 4.17000000e-01 1.00800 0
+ 1780 WATR 414 HOH OT 70 -8.34000000e-01 15.9994 0
1781 WATR 414 HOH HT 1 4.17000000e-01 1.00800 0
- 1782 WATR 415 HOH OT 70 -8.34000000e-01 15.9994 0
- 1783 WATR 415 HOH HT 1 4.17000000e-01 1.00800 0
+ 1782 WATR 414 HOH HT 1 4.17000000e-01 1.00800 0
+ 1783 WATR 415 HOH OT 70 -8.34000000e-01 15.9994 0
1784 WATR 415 HOH HT 1 4.17000000e-01 1.00800 0
- 1785 WATR 416 HOH OT 70 -8.34000000e-01 15.9994 0
- 1786 WATR 416 HOH HT 1 4.17000000e-01 1.00800 0
+ 1785 WATR 415 HOH HT 1 4.17000000e-01 1.00800 0
+ 1786 WATR 416 HOH OT 70 -8.34000000e-01 15.9994 0
1787 WATR 416 HOH HT 1 4.17000000e-01 1.00800 0
- 1788 WATR 417 HOH OT 70 -8.34000000e-01 15.9994 0
- 1789 WATR 417 HOH HT 1 4.17000000e-01 1.00800 0
+ 1788 WATR 416 HOH HT 1 4.17000000e-01 1.00800 0
+ 1789 WATR 417 HOH OT 70 -8.34000000e-01 15.9994 0
1790 WATR 417 HOH HT 1 4.17000000e-01 1.00800 0
- 1791 WATR 418 HOH OT 70 -8.34000000e-01 15.9994 0
- 1792 WATR 418 HOH HT 1 4.17000000e-01 1.00800 0
+ 1791 WATR 417 HOH HT 1 4.17000000e-01 1.00800 0
+ 1792 WATR 418 HOH OT 70 -8.34000000e-01 15.9994 0
1793 WATR 418 HOH HT 1 4.17000000e-01 1.00800 0
- 1794 WATR 419 HOH OT 70 -8.34000000e-01 15.9994 0
- 1795 WATR 419 HOH HT 1 4.17000000e-01 1.00800 0
+ 1794 WATR 418 HOH HT 1 4.17000000e-01 1.00800 0
+ 1795 WATR 419 HOH OT 70 -8.34000000e-01 15.9994 0
1796 WATR 419 HOH HT 1 4.17000000e-01 1.00800 0
- 1797 WATR 420 HOH OT 70 -8.34000000e-01 15.9994 0
- 1798 WATR 420 HOH HT 1 4.17000000e-01 1.00800 0
+ 1797 WATR 419 HOH HT 1 4.17000000e-01 1.00800 0
+ 1798 WATR 420 HOH OT 70 -8.34000000e-01 15.9994 0
1799 WATR 420 HOH HT 1 4.17000000e-01 1.00800 0
- 1800 WATR 421 HOH OT 70 -8.34000000e-01 15.9994 0
- 1801 WATR 421 HOH HT 1 4.17000000e-01 1.00800 0
+ 1800 WATR 420 HOH HT 1 4.17000000e-01 1.00800 0
+ 1801 WATR 421 HOH OT 70 -8.34000000e-01 15.9994 0
1802 WATR 421 HOH HT 1 4.17000000e-01 1.00800 0
- 1803 SALT 13 ION SOD 90 1.00000000e+00 22.9897 0
+ 1803 WATR 421 HOH HT 1 4.17000000e-01 1.00800 0
1804 WATR 422 HOH OT 70 -8.34000000e-01 15.9994 0
1805 WATR 422 HOH HT 1 4.17000000e-01 1.00800 0
1806 WATR 422 HOH HT 1 4.17000000e-01 1.00800 0
@@ -1820,147 +1820,147 @@ PSF
1813 WATR 425 HOH OT 70 -8.34000000e-01 15.9994 0
1814 WATR 425 HOH HT 1 4.17000000e-01 1.00800 0
1815 WATR 425 HOH HT 1 4.17000000e-01 1.00800 0
- 1816 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0
- 1817 WATR 426 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1816 WATR 426 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1817 WATR 426 HOH HT 1 4.17000000e-01 1.00800 0
1818 WATR 426 HOH HT 1 4.17000000e-01 1.00800 0
- 1819 WATR 426 HOH HT 1 4.17000000e-01 1.00800 0
- 1820 WATR 427 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1819 WATR 427 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1820 WATR 427 HOH HT 1 4.17000000e-01 1.00800 0
1821 WATR 427 HOH HT 1 4.17000000e-01 1.00800 0
- 1822 WATR 427 HOH HT 1 4.17000000e-01 1.00800 0
- 1823 WATR 428 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1822 WATR 428 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1823 WATR 428 HOH HT 1 4.17000000e-01 1.00800 0
1824 WATR 428 HOH HT 1 4.17000000e-01 1.00800 0
- 1825 WATR 428 HOH HT 1 4.17000000e-01 1.00800 0
- 1826 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0
- 1827 WATR 429 HOH OT 70 -8.34000000e-01 15.9994 0
- 1828 WATR 429 HOH HT 1 4.17000000e-01 1.00800 0
- 1829 WATR 429 HOH HT 1 4.17000000e-01 1.00800 0
- 1830 WATR 430 HOH OT 70 -8.34000000e-01 15.9994 0
- 1831 WATR 430 HOH HT 1 4.17000000e-01 1.00800 0
- 1832 WATR 430 HOH HT 1 4.17000000e-01 1.00800 0
- 1833 WATR 431 HOH OT 70 -8.34000000e-01 15.9994 0
- 1834 WATR 431 HOH HT 1 4.17000000e-01 1.00800 0
- 1835 WATR 431 HOH HT 1 4.17000000e-01 1.00800 0
- 1836 WATR 432 HOH OT 70 -8.34000000e-01 15.9994 0
- 1837 WATR 432 HOH HT 1 4.17000000e-01 1.00800 0
- 1838 WATR 432 HOH HT 1 4.17000000e-01 1.00800 0
- 1839 WATR 433 HOH OT 70 -8.34000000e-01 15.9994 0
- 1840 WATR 433 HOH HT 1 4.17000000e-01 1.00800 0
- 1841 WATR 433 HOH HT 1 4.17000000e-01 1.00800 0
- 1842 WATR 434 HOH OT 70 -8.34000000e-01 15.9994 0
- 1843 WATR 434 HOH HT 1 4.17000000e-01 1.00800 0
- 1844 WATR 434 HOH HT 1 4.17000000e-01 1.00800 0
- 1845 WATR 435 HOH OT 70 -8.34000000e-01 15.9994 0
- 1846 WATR 435 HOH HT 1 4.17000000e-01 1.00800 0
- 1847 WATR 435 HOH HT 1 4.17000000e-01 1.00800 0
- 1848 WATR 436 HOH OT 70 -8.34000000e-01 15.9994 0
- 1849 WATR 436 HOH HT 1 4.17000000e-01 1.00800 0
- 1850 WATR 436 HOH HT 1 4.17000000e-01 1.00800 0
- 1851 WATR 437 HOH OT 70 -8.34000000e-01 15.9994 0
- 1852 WATR 437 HOH HT 1 4.17000000e-01 1.00800 0
- 1853 WATR 437 HOH HT 1 4.17000000e-01 1.00800 0
- 1854 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0
- 1855 WATR 438 HOH OT 70 -8.34000000e-01 15.9994 0
- 1856 WATR 438 HOH HT 1 4.17000000e-01 1.00800 0
- 1857 WATR 438 HOH HT 1 4.17000000e-01 1.00800 0
- 1858 WATR 439 HOH OT 70 -8.34000000e-01 15.9994 0
- 1859 WATR 439 HOH HT 1 4.17000000e-01 1.00800 0
- 1860 WATR 439 HOH HT 1 4.17000000e-01 1.00800 0
- 1861 WATR 440 HOH OT 70 -8.34000000e-01 15.9994 0
- 1862 WATR 440 HOH HT 1 4.17000000e-01 1.00800 0
- 1863 WATR 440 HOH HT 1 4.17000000e-01 1.00800 0
- 1864 WATR 441 HOH OT 70 -8.34000000e-01 15.9994 0
- 1865 WATR 441 HOH HT 1 4.17000000e-01 1.00800 0
- 1866 WATR 441 HOH HT 1 4.17000000e-01 1.00800 0
- 1867 WATR 442 HOH OT 70 -8.34000000e-01 15.9994 0
- 1868 WATR 442 HOH HT 1 4.17000000e-01 1.00800 0
- 1869 WATR 442 HOH HT 1 4.17000000e-01 1.00800 0
- 1870 WATR 443 HOH OT 70 -8.34000000e-01 15.9994 0
- 1871 WATR 443 HOH HT 1 4.17000000e-01 1.00800 0
- 1872 WATR 443 HOH HT 1 4.17000000e-01 1.00800 0
- 1873 WATR 444 HOH OT 70 -8.34000000e-01 15.9994 0
- 1874 WATR 444 HOH HT 1 4.17000000e-01 1.00800 0
- 1875 WATR 444 HOH HT 1 4.17000000e-01 1.00800 0
- 1876 WATR 445 HOH OT 70 -8.34000000e-01 15.9994 0
- 1877 WATR 445 HOH HT 1 4.17000000e-01 1.00800 0
- 1878 WATR 445 HOH HT 1 4.17000000e-01 1.00800 0
- 1879 WATR 446 HOH OT 70 -8.34000000e-01 15.9994 0
- 1880 WATR 446 HOH HT 1 4.17000000e-01 1.00800 0
- 1881 WATR 446 HOH HT 1 4.17000000e-01 1.00800 0
- 1882 WATR 447 HOH OT 70 -8.34000000e-01 15.9994 0
- 1883 WATR 447 HOH HT 1 4.17000000e-01 1.00800 0
- 1884 WATR 447 HOH HT 1 4.17000000e-01 1.00800 0
- 1885 WATR 448 HOH OT 70 -8.34000000e-01 15.9994 0
- 1886 WATR 448 HOH HT 1 4.17000000e-01 1.00800 0
- 1887 WATR 448 HOH HT 1 4.17000000e-01 1.00800 0
- 1888 WATR 449 HOH OT 70 -8.34000000e-01 15.9994 0
- 1889 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
- 1890 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
- 1891 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0
- 1892 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
- 1893 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
- 1894 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0
- 1895 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
- 1896 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
- 1897 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0
- 1898 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
- 1899 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
- 1900 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0
- 1901 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
- 1902 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
- 1903 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0
- 1904 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
- 1905 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
- 1906 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0
- 1907 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
- 1908 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
- 1909 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0
- 1910 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
- 1911 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
- 1912 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0
- 1913 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
- 1914 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
- 1915 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0
- 1916 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
- 1917 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
- 1918 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0
- 1919 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
- 1920 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
- 1921 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0
- 1922 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
- 1923 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
- 1924 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0
- 1925 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
- 1926 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
- 1927 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0
- 1928 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
- 1929 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
- 1930 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0
- 1931 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
- 1932 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
- 1933 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0
- 1934 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
- 1935 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
- 1936 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0
- 1937 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
- 1938 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
- 1939 WATR 466 HOH OT 70 -8.34000000e-01 15.9994 0
- 1940 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
- 1941 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
- 1942 WATR 467 HOH OT 70 -8.34000000e-01 15.9994 0
- 1943 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
- 1944 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
- 1945 WATR 468 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1825 WATR 429 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1826 WATR 429 HOH HT 1 4.17000000e-01 1.00800 0
+ 1827 WATR 429 HOH HT 1 4.17000000e-01 1.00800 0
+ 1828 WATR 430 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1829 WATR 430 HOH HT 1 4.17000000e-01 1.00800 0
+ 1830 WATR 430 HOH HT 1 4.17000000e-01 1.00800 0
+ 1831 WATR 431 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1832 WATR 431 HOH HT 1 4.17000000e-01 1.00800 0
+ 1833 WATR 431 HOH HT 1 4.17000000e-01 1.00800 0
+ 1834 WATR 432 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1835 WATR 432 HOH HT 1 4.17000000e-01 1.00800 0
+ 1836 WATR 432 HOH HT 1 4.17000000e-01 1.00800 0
+ 1837 WATR 433 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1838 WATR 433 HOH HT 1 4.17000000e-01 1.00800 0
+ 1839 WATR 433 HOH HT 1 4.17000000e-01 1.00800 0
+ 1840 WATR 434 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1841 WATR 434 HOH HT 1 4.17000000e-01 1.00800 0
+ 1842 WATR 434 HOH HT 1 4.17000000e-01 1.00800 0
+ 1843 WATR 435 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1844 WATR 435 HOH HT 1 4.17000000e-01 1.00800 0
+ 1845 WATR 435 HOH HT 1 4.17000000e-01 1.00800 0
+ 1846 WATR 436 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1847 WATR 436 HOH HT 1 4.17000000e-01 1.00800 0
+ 1848 WATR 436 HOH HT 1 4.17000000e-01 1.00800 0
+ 1849 WATR 437 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1850 WATR 437 HOH HT 1 4.17000000e-01 1.00800 0
+ 1851 WATR 437 HOH HT 1 4.17000000e-01 1.00800 0
+ 1852 WATR 438 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1853 WATR 438 HOH HT 1 4.17000000e-01 1.00800 0
+ 1854 WATR 438 HOH HT 1 4.17000000e-01 1.00800 0
+ 1855 WATR 439 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1856 WATR 439 HOH HT 1 4.17000000e-01 1.00800 0
+ 1857 WATR 439 HOH HT 1 4.17000000e-01 1.00800 0
+ 1858 WATR 440 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1859 WATR 440 HOH HT 1 4.17000000e-01 1.00800 0
+ 1860 WATR 440 HOH HT 1 4.17000000e-01 1.00800 0
+ 1861 WATR 441 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1862 WATR 441 HOH HT 1 4.17000000e-01 1.00800 0
+ 1863 WATR 441 HOH HT 1 4.17000000e-01 1.00800 0
+ 1864 WATR 442 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1865 WATR 442 HOH HT 1 4.17000000e-01 1.00800 0
+ 1866 WATR 442 HOH HT 1 4.17000000e-01 1.00800 0
+ 1867 WATR 443 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1868 WATR 443 HOH HT 1 4.17000000e-01 1.00800 0
+ 1869 WATR 443 HOH HT 1 4.17000000e-01 1.00800 0
+ 1870 WATR 444 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1871 WATR 444 HOH HT 1 4.17000000e-01 1.00800 0
+ 1872 WATR 444 HOH HT 1 4.17000000e-01 1.00800 0
+ 1873 WATR 445 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1874 WATR 445 HOH HT 1 4.17000000e-01 1.00800 0
+ 1875 WATR 445 HOH HT 1 4.17000000e-01 1.00800 0
+ 1876 WATR 446 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1877 WATR 446 HOH HT 1 4.17000000e-01 1.00800 0
+ 1878 WATR 446 HOH HT 1 4.17000000e-01 1.00800 0
+ 1879 WATR 447 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1880 WATR 447 HOH HT 1 4.17000000e-01 1.00800 0
+ 1881 WATR 447 HOH HT 1 4.17000000e-01 1.00800 0
+ 1882 WATR 448 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1883 WATR 448 HOH HT 1 4.17000000e-01 1.00800 0
+ 1884 WATR 448 HOH HT 1 4.17000000e-01 1.00800 0
+ 1885 WATR 449 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1886 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
+ 1887 WATR 449 HOH HT 1 4.17000000e-01 1.00800 0
+ 1888 WATR 450 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1889 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
+ 1890 WATR 450 HOH HT 1 4.17000000e-01 1.00800 0
+ 1891 WATR 451 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1892 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
+ 1893 WATR 451 HOH HT 1 4.17000000e-01 1.00800 0
+ 1894 WATR 452 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1895 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
+ 1896 WATR 452 HOH HT 1 4.17000000e-01 1.00800 0
+ 1897 WATR 453 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1898 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
+ 1899 WATR 453 HOH HT 1 4.17000000e-01 1.00800 0
+ 1900 WATR 454 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1901 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
+ 1902 WATR 454 HOH HT 1 4.17000000e-01 1.00800 0
+ 1903 WATR 455 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1904 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
+ 1905 WATR 455 HOH HT 1 4.17000000e-01 1.00800 0
+ 1906 WATR 456 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1907 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
+ 1908 WATR 456 HOH HT 1 4.17000000e-01 1.00800 0
+ 1909 WATR 457 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1910 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
+ 1911 WATR 457 HOH HT 1 4.17000000e-01 1.00800 0
+ 1912 SALT 14 ION SOD 90 1.00000000e+00 22.9897 0
+ 1913 WATR 458 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1914 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
+ 1915 WATR 458 HOH HT 1 4.17000000e-01 1.00800 0
+ 1916 WATR 459 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1917 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
+ 1918 WATR 459 HOH HT 1 4.17000000e-01 1.00800 0
+ 1919 WATR 460 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1920 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
+ 1921 WATR 460 HOH HT 1 4.17000000e-01 1.00800 0
+ 1922 WATR 461 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1923 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
+ 1924 WATR 461 HOH HT 1 4.17000000e-01 1.00800 0
+ 1925 WATR 462 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1926 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
+ 1927 WATR 462 HOH HT 1 4.17000000e-01 1.00800 0
+ 1928 WATR 463 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1929 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
+ 1930 WATR 463 HOH HT 1 4.17000000e-01 1.00800 0
+ 1931 WATR 464 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1932 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
+ 1933 WATR 464 HOH HT 1 4.17000000e-01 1.00800 0
+ 1934 WATR 465 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1935 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
+ 1936 WATR 465 HOH HT 1 4.17000000e-01 1.00800 0
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+ 1938 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
+ 1939 WATR 466 HOH HT 1 4.17000000e-01 1.00800 0
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+ 1941 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
+ 1942 WATR 467 HOH HT 1 4.17000000e-01 1.00800 0
+ 1943 SALT 15 ION SOD 90 1.00000000e+00 22.9897 0
+ 1944 WATR 468 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1945 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0
1946 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0
- 1947 WATR 468 HOH HT 1 4.17000000e-01 1.00800 0
- 1948 WATR 469 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1947 WATR 469 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1948 WATR 469 HOH HT 1 4.17000000e-01 1.00800 0
1949 WATR 469 HOH HT 1 4.17000000e-01 1.00800 0
- 1950 WATR 469 HOH HT 1 4.17000000e-01 1.00800 0
- 1951 WATR 470 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1950 WATR 470 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1951 WATR 470 HOH HT 1 4.17000000e-01 1.00800 0
1952 WATR 470 HOH HT 1 4.17000000e-01 1.00800 0
- 1953 WATR 470 HOH HT 1 4.17000000e-01 1.00800 0
- 1954 WATR 471 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1953 WATR 471 HOH OT 70 -8.34000000e-01 15.9994 0
+ 1954 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0
1955 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0
- 1956 WATR 471 HOH HT 1 4.17000000e-01 1.00800 0
+ 1956 SALT 16 ION SOD 90 1.00000000e+00 22.9897 0
1957 WATR 472 HOH OT 70 -8.34000000e-01 15.9994 0
1958 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0
1959 WATR 472 HOH HT 1 4.17000000e-01 1.00800 0
@@ -2124,9 +2124,9 @@ PSF
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@@ -2699,9 +2699,9 @@ PSF
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1961 1960 1962 1964 1963 1965 1967 1966 1968
1497 !NPHI: dihedrals