remove redundant patch

Signed-off-by: Justin Lecher <jlec@gentoo.org>

1 files changed, 0 insertions, 14856 deletions

diff --git a/patches/ambertools-12-bugfix_14-26.patch b/patches/ambertools-12-bugfix_14-26.patch
deleted file mode 100644
index da9712cbb..000000000
--- a/patches/ambertools-12-bugfix_14-26.patch
+++ /dev/null
@@ -1,14856 +0,0 @@
-diff --git a/AmberTools/src/configure2 b/AmberTools/src/configure2
-index 25d3f0a..9ce5ef0 100755
---- a/AmberTools/src/configure2
-+++ b/AmberTools/src/configure2
-@@ -24,17 +24,19 @@ Usage: ./configure [flags] compiler
-                      in your PATH; Note: you must first configure and build 
-                      a serial AmberTools.
-       -cuda          Builds the NVIDIA GPU version of pmemd (pmemd.cuda and
--                     pmemd.cuda.MPI) with default SPDP hybrid precision.
-+                     pmemd.cuda.MPI) with default SPFP mixed single/double/
-+                     fixed-point precision.
-                      (Note: Set CUDA_HOME to your cuda build tools installation
-                      path.)
--      -cuda_SPDP     Currently just an alias to CUDA
--      -cuda_DPDP     Builds the NVIDIA GPU version of pmemd (pmemd.cuda and
--                     pmemd.cuda.MPI) with full double precision. (Considerably
--                     slower than SPDP for many cards without a meaningful gain
--                     in accuracy)
--      -cuda_SPSP     Builds the NVIDIA GPU version of pmemd (pmemd.cuda and
--                     pmemd.cuda.MPI) with full single precision. (Not a good
--                     choice for production runs!)
-+      -cuda_SPDP     Builds the NVIDIA GPU version of pmemd (pmemd_SPDP.cuda and
-+                     pmemd.cuda_SPDP.MPI) with SPDP hybrid precision. (This was
-+                     the default for previous versions of AMBER but has now been
-+                     superseded by the SPFP mixed precision model).
-+      -cuda_DPDP     Builds the NVIDIA GPU version of pmemd (pmemd.cuda_DPDP and
-+                     pmemd.cuda_DPDP.MPI) with full double precision. (Considerably
-+                     slower than SPDP and SPFP for many cards without a meaningful
-+                     gain in accuracy)
-+      -cuda_SPFP     Currently an alias to -cuda.
-       -openmp        Use OpenMP pragmas to parallelize NAB and paramfit
-                      (not available for pgi).
-                      Do not use -openmp and -mpi at the same time. Type "make
-@@ -149,8 +151,8 @@ fi
- #------------------------------------------------------------------------------
- mpi='no'
- mpinab=''
--cuda='no'
--cuda_SPSP='no'
-+cuda_SPFP='no'
-+cuda_SPDP='no'
- cuda_DPDP='no'
- scali='no'
- scalapack='no'
-@@ -222,9 +224,9 @@ if [ $# -lt 1 ]; then usage; fi
- while [ $# -gt 0 ]; do
-     case "$1" in
-         -mpi)           mpi='yes'; mpinab='mpi'; mdgx='no';mtkpp='' ;;
--        -cuda)          cuda='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
--        -cuda_SPDP)     cuda='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
--        -cuda_SPSP)     cuda_SPSP='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
-+        -cuda)          cuda_SPFP='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
-+        -cuda_SPFP)     cuda_SPFP='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
-+        -cuda_SPDP)     cuda_SPDP='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
-         -cuda_DPDP)     cuda_DPDP='yes';rism='no';pbsaflag='';mdgx='no';mtkpp='' ;;
-         -scali)         scali='yes' ;;
-         -scalapack)     scalapack='yes' ;;
-@@ -443,22 +445,22 @@ if [ "$noX11" = "false" ]; then
-         echo "       On old Fedora OS's install the xorg-x11-devel package."
-         echo "       On RedHat OS's install the XFree86-devel package."
-         echo "       On Ubuntu OS's install the xorg-dev package."
--	echo "       To build Amber without XLEaP, re-run configure with '-no-X11:"
--        echo "            `mod_command_args '' '-no-X11'`"
--	exit 1
-+        echo "       To build Amber without XLEaP, re-run configure with '-noX11:"
-+        echo "            `mod_command_args '' '-noX11'`"
-+        exit 1
-     fi
- 
-     if [ -d /usr/include/X11/extensions ]
-     then
-         empty_statement=
--    else
-+    elif [ "$is_mac" = "no" ]; then
-         echo "ERROR: the X11 extensions headers are not in the usual location!"
-         echo "       To search for them try the command: locate X11/extensions"
-         echo "       On new Fedora OSes install libXext-devel"
-         echo "       On RedHat OSes install libXext-devel"
--	echo "       To build Amber without XLEaP, re-run configure with '-no-X11:"
--        echo "            `mod_command_args '' '-no-X11'`"
--	exit 1
-+        echo "       To build Amber without XLEaP, re-run configure with '-noX11:"
-+        echo "            `mod_command_args '' '-noX11'`"
-+        exit 1
-     fi
- fi
- 
-@@ -544,7 +546,7 @@ fi
- #------------------------------------------------------------------------------
- #  Determine which type of installation we're doing
- #------------------------------------------------------------------------------
--if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-    if [ "$mpi" = 'yes' ]; then
-       installtype='cuda_parallel'
-    else
-@@ -559,7 +561,7 @@ fi
- #------------------------------------------------------------------------------
- #  Check for cuda incompatibilities or missing files:
- #------------------------------------------------------------------------------
--if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-     if [ -z "$CUDA_HOME" ]; then
-         echo "Error: CUDA_HOME is not set. This must point to your NVIDIA tools installation"
-         exit 1
-@@ -572,25 +574,26 @@ if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-         echo "Error: nvcc cuda compiler not found in $CUDA_HOME/bin/"
-         exit 1
-     fi
--    #Check for mixing of cuda with cuda_SPSP or cuda_DPDP debugging options.
--    #cuda      = SPDP mixed precision (default)
--    #cuda_SPSP = SPSP single precision only - except shake (debug option!)
-+    #Check for mixing of cuda with cuda_SPDP or cuda_DPDP debugging options.
-+    #cuda      = SPFP mixed single/double/fixed-point precision (default)
-+    #cuda_SPFP = SPFP mixed single/double/fixed-point precision (default)
-+    #cuda_SPDP = SPDP hybrid single/double precision (debug option!)
-     #cuda_DPDP = DPDP double precision only (debug option!)
--    if [ "$cuda" = 'yes' ]; then
--      if [ "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
--        echo "Error: specification of -cuda, -cuda_SPSP and -cuda_DPDP are mutually exclusive"
-+    if [ "$cuda_SPFP" = 'yes' ]; then
-+      if [ "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+        echo "Error: specification of -cuda, -cuda_SPDP and -cuda_DPDP are mutually exclusive"
-         exit 1
-       fi
-     fi
--    if [ "$cuda_SPSP" = 'yes' ]; then
--      if [ "$cuda" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
--        echo "Error: specification of -cuda, -cuda_SPSP and -cuda_DPDP are mutually exclusive"
-+    if [ "$cuda_SPDP" = 'yes' ]; then
-+      if [ "$cuda_SPFP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+        echo "Error: specification of -cuda, -cuda_SPDP and -cuda_DPDP are mutually exclusive"
-         exit 1
-       fi
-     fi
-     if [ "$cuda_DPDP" = 'yes' ]; then
--      if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' ]; then
--        echo "Error: specification of -cuda, -cuda_SPSP and -cuda_DPDP are mutually exclusive"
-+      if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' ]; then
-+        echo "Error: specification of -cuda, -cuda_SPDP and -cuda_DPDP are mutually exclusive"
-         exit 1
-       fi
-     fi
-@@ -736,14 +739,15 @@ gnu)
-     pmemd_coptflags="$coptflags"
- 
-     #CUDA Specifics
--    if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+    if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-       pmemd_cu_includes='-I$(CUDA_HOME)/include -IB40C -IB40C/KernelCommon'
-       pmemd_cu_defines='-DCUDA'
-       pmemd_cu_libs='./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib -lcurand -lcufft -lcudart'
-       if [ "$optimise" = 'no' ]; then
--        nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O0 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20'
-+        nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O0 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30'
-       else
--        nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O3 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20'
-+	#2012/05/30 - Removed -O3 here because of 'possible' performance regression. - Scott sees this. Ross can't reproduce it.
-+        nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30'
-       fi
-       if [ "$mpi" = 'yes' ]; then
-         mpi_inc=`(mpicc -show 2>&1) | awk 'BEGIN{i=0} {while (i < NF) {if ( substr($i, 1, 2) == "-I" ) {printf("%s ", $i);}; i++;}}'`
-@@ -752,8 +756,11 @@ gnu)
-         pmemd_coptflags="$coptflags -DMPICH_IGNORE_CXX_SEEK"
-       fi
-     fi
--    if [ "$cuda_SPSP" = 'yes' ]; then
--      pmemd_cu_defines="$pmemd_cu_defines -Duse_SPSP"
-+    if [ "$cuda_SPFP" = 'yes' ]; then
-+      pmemd_cu_defines="$pmemd_cu_defines -Duse_SPFP"
-+    fi
-+    if [ "$cuda_SPDP" = 'yes' ]; then
-+      pmemd_cu_defines="$pmemd_cu_defines -Duse_SPDP"
-     fi
-     if [ "$cuda_DPDP" = 'yes' ]; then
-       pmemd_cu_defines="$pmemd_cu_defines -Duse_DPDP"
-@@ -1001,7 +1008,7 @@ intel)
-       fi
- 
-       #CUDA Specifics
--      if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+      if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
- 
-         # -ipo (multi-file Interprocedural Optimizations optimizations) causes issues with 
-         #  CUDA c code linking. Leave at a single-file IPO for the moment MJW
-@@ -1012,9 +1019,10 @@ intel)
-         pmemd_cu_defines='-DCUDA'
-         pmemd_cu_libs='./cuda/cuda.a -L$(CUDA_HOME)/lib64 -L$(CUDA_HOME)/lib -lcurand -lcufft -lcudart'
-         if [ "$optimise" = 'yes' ]; then
--            nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O3 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20'
-+	#2012/05/30 - Removed -O3 here because of 'possible' performance regression. - Scott sees this. Ross can't reproduce it.
-+            nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30'
-         else
--            nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O0 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20'
-+            nvcc='$(CUDA_HOME)/bin/nvcc -use_fast_math -O0 -gencode arch=compute_13,code=sm_13 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_30,code=sm_30'
-         fi
- 
-         if [ "$mpi" = 'yes' ]; then
-@@ -1024,8 +1032,11 @@ intel)
-           pmemd_coptflags="$pmemd_coptflags -DMPICH_IGNORE_CXX_SEEK"
-         fi
-       fi
--      if [ "$cuda_SPSP" = 'yes' ]; then
--        pmemd_cu_defines="$pmemd_cu_defines -Duse_SPSP"
-+      if [ "$cuda_SPFP" = 'yes' ]; then
-+        pmemd_cu_defines="$pmemd_cu_defines -Duse_SPFP"
-+      fi
-+      if [ "$cuda_SPDP" = 'yes' ]; then
-+        pmemd_cu_defines="$pmemd_cu_defines -Duse_SPDP"
-       fi
-       if [ "$cuda_DPDP" = 'yes' ]; then
-         pmemd_cu_defines="$pmemd_cu_defines -Duse_DPDP"
-@@ -1131,7 +1142,7 @@ pgi)
-         foptflags="$foptflags -fastsse"
-     fi
- 
--    if [ "$cuda" = "yes" -o "$cuda_SPSP" = "yes" -o "$cuda_DPDP" = "yes" ]; then
-+    if [ "$cuda_SPFP" = "yes" -o "$cuda_SPDP" = "yes" -o "$cuda_DPDP" = "yes" ]; then
-         echo "ERROR: cuda is not available for pgi."
-         echo "       Please re-run configure without CUDA flags to use this compiler:"
-         echo "            `mod_command_args '-cuda -cuda_SPDP -cuda_DPDP' ''`"
-@@ -1258,7 +1269,7 @@ solaris)
-         flibs_arch="$flibs_arch $SCALAPACKHOME/scalapack_SUN64.a $BLACSHOME/blacsF77init_MPI-SUN64-0.a $BLACSHOME/blacs_MPI-SUN64-0.a $BLACSHOME/blacsCinit_MPI-SUN64-0.a -lmpi"
-     fi
- 
--    if [ "$cuda" = 'yes' -o "$cuda_SPSP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+    if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-         echo "ERROR: cuda is not available for solaris."
-         echo "       Please re-run configure without CUDA flags to use this compiler:"
-         echo "            `mod_command_args '-cuda -cuda_SPDP -cuda_DPDP' ''`"
-@@ -1306,6 +1317,13 @@ open64)
-        echo "open64 setting is experimental."
-     fi
- 
-+    if [ "$cuda_SPFP" = 'yes' -o "$cuda_SPDP" = 'yes' -o "$cuda_DPDP" = 'yes' ]; then
-+        echo "ERROR: CUDA is not compatible with this compiler"
-+        echo "       Please re-run configure without CUDA flags to use this compiler:"
-+        echo "            `mod_command_args '-cuda -cuda_SPDP -cuda_DPDP' ''`"
-+        exit 1
-+    fi
-+
-     if [ "$mpi" = 'yes' ]; then
-        ld=' mpif90 '
-     else
-diff --git a/AmberTools/src/cpptraj/src/ActionList.cpp b/AmberTools/src/cpptraj/src/ActionList.cpp
-index db3a157..f999e7f 100644
---- a/AmberTools/src/cpptraj/src/ActionList.cpp
-+++ b/AmberTools/src/cpptraj/src/ActionList.cpp
-@@ -33,6 +33,7 @@
- #include "Action_Rotdif.h"
- #include "Action_RunningAvg.h"
- #include "Action_RmsAvgCorr.h"
-+#include "Action_AutoImage.h"
- 
- // CONSTRUCTOR
- ActionList::ActionList() {
-@@ -77,7 +78,7 @@ int ActionList::AddAction(ArgList &argIn) {
-   else if (argIn.CommandIs("secstruct"))      {Act=new DSSP;    }
-   else if (argIn.CommandIs("center"))         {Act=new Center;  }
-   else if (argIn.CommandIs("hbond"))          {Act=new Hbond;   }
--  else if (argIn.CommandIs("image"))          {Act=new Image;   }
-+  else if (argIn.CommandIs("image"))          {Act=new Action_Image;   }
-   else if (argIn.CommandIs("surf"))           {Act=new Surf;    }
-   else if (argIn.CommandIs("radgyr"))         {Act=new Radgyr;  }
-   else if (argIn.CommandIs("mask"))           {Act=new ActionMask;}
-@@ -101,6 +102,7 @@ int ActionList::AddAction(ArgList &argIn) {
-   else if (argIn.CommandIs("runningaverage")) {Act=new RunningAvg;}
-   else if (argIn.CommandIs("runavg"))         {Act=new RunningAvg;}
-   else if (argIn.CommandIs("rmsavgcorr"))     {Act=new RmsAvgCorr;}
-+  else if (argIn.CommandIs("autoimage"))      {Act=new Action_AutoImage;}
-   // PTRAJ
-   else if (argIn.CommandIs("atomicfluct") ||
-            argIn.CommandIs("atomicfluct3D") ||
-diff --git a/AmberTools/src/cpptraj/src/Action_AutoImage.cpp b/AmberTools/src/cpptraj/src/Action_AutoImage.cpp
-index e69de29..ca61dc6 100644
---- a/AmberTools/src/cpptraj/src/Action_AutoImage.cpp
-+++ b/AmberTools/src/cpptraj/src/Action_AutoImage.cpp
-@@ -0,0 +1,273 @@
-+#include "Action_AutoImage.h"
-+#include "CpptrajStdio.h"
-+#include "DistRoutines.h"
-+
-+// CONSTRUCTOR
-+Action_AutoImage::Action_AutoImage() :
-+  origin_(false),
-+  ortho_(false),
-+  center_(false),
-+  truncoct_(false),
-+  triclinic_(OFF)
-+{}
-+
-+// Action_AutoImage::init()
-+/** Usage: autoimage <mask> | anchor <mask> [fixed <fmask>] [mobile <mmask>]
-+  *                  [origin] [familiar | triclinic]
-+  */
-+int Action_AutoImage::init() {
-+  // Get keywords
-+  origin_ = actionArgs.hasKey("origin");
-+  center_ = actionArgs.hasKey("center");
-+  if (actionArgs.hasKey("familiar")) triclinic_ = FAMILIAR;
-+  if (actionArgs.hasKey("triclinic")) triclinic_ = FORCE;
-+  anchor_ = actionArgs.getKeyString("anchor",NULL);
-+  fixed_  = actionArgs.getKeyString("fixed",NULL);
-+  mobile_ = actionArgs.getKeyString("mobile",NULL);
-+  // Get mask expression for anchor if none yet specified
-+  if (anchor_==NULL)  
-+    anchor_ = actionArgs.getNextMask();
-+
-+  mprintf("    AUTOIMAGE: To");
-+  if (origin_)
-+    mprintf(" origin");
-+  else
-+    mprintf(" box center");
-+  mprintf(" based on");
-+  if (center_)
-+    mprintf(" center of mass");
-+  else
-+    mprintf(" first atom position");
-+  if (anchor_!=NULL)
-+    mprintf(", anchor mask is [%s]\n", anchor_);
-+  else
-+    mprintf(", anchor is first molecule.\n");
-+  if (fixed_!=NULL)
-+    mprintf("\tAtoms in mask [%s] will be fixed to anchor region.\n", fixed_);
-+  if (mobile_!=NULL)
-+    mprintf("\tAtoms in mask [%s] will be imaged independently of anchor region.\n",
-+            mobile_);
-+
-+  return 0;
-+}
-+
-+// Action_AutoImage::SetupAtomRanges()
-+/** Based on the given atom mask expression determine what molecules are
-+  * selected by the mask.
-+  * \return A list of atom pairs that mark the beginning and end of each
-+  *         selected molecule.
-+  */
-+Action_AutoImage::pairList Action_AutoImage::SetupAtomRanges( const char* maskexpr )
-+{
-+  pairList imageList;
-+  AtomMask Mask1;
-+  if (Mask1.SetMaskString( (char*)maskexpr )) return imageList;
-+
-+  if (currentParm->SetupCharMask( Mask1, activeReference )) return imageList;
-+  if (Mask1.None()) return imageList;
-+
-+  int* AtomsPerMol = currentParm->AtomsPerMol_ptr();
-+  int firstAtom = 0;
-+  int lastAtom = 0;
-+  for (int molnum = 0; molnum < currentParm->Nmol(); ++molnum)
-+  {
-+    firstAtom = lastAtom;
-+    lastAtom += AtomsPerMol[ molnum ];
-+    // Check that each atom in the range is in Mask1
-+    bool rangeIsValid = true;
-+    for (int atom = firstAtom; atom < lastAtom; ++atom) {
-+      if (!Mask1.AtomInCharMask(atom)) {
-+        rangeIsValid = false;
-+        break;
-+      }
-+    }
-+    if (rangeIsValid) {
-+      imageList.push_back( firstAtom );
-+      imageList.push_back( lastAtom );
-+    }
-+  }
-+  mprintf("\tMask [%s] corresponds to %zu molecules\n", Mask1.MaskString(), imageList.size()/2);
-+  return imageList;
-+}
-+
-+// Action_AutoImage::setup()
-+int Action_AutoImage::setup() {
-+  bool fixedauto = false;
-+  bool mobileauto = false;
-+
-+  // Require molecule info
-+  int* AtomsPerMol = currentParm->AtomsPerMol_ptr();
-+  if (AtomsPerMol == NULL) {
-+    mprinterr("Error: AutoImage: No molecule information in %s\n", currentParm->parmName);
-+    return 1;
-+  }
-+  // Determine Box info
-+  if (currentParm->boxType==NOBOX) {
-+    mprintf("Warning: Image::setup: Parm %s does not contain box information.\n",
-+            currentParm->parmName);
-+    return 1;
-+  }
-+  ortho_ = false;
-+  if (currentParm->boxType==ORTHO && triclinic_==OFF) ortho_=true;
-+  // If box is originally truncated oct and not forcing triclinic, 
-+  // turn familiar on.
-+  if (AmberIfbox( currentParm->Box[4] )==2 && triclinic_!=FORCE && triclinic_!=FAMILIAR) {
-+    mprintf("\tOriginal box is truncated octahedron, turning on 'familiar'.\n");
-+    triclinic_=FAMILIAR;
-+  }
-+
-+  // Set up anchor region
-+  if (anchor_!=NULL) {
-+    anchorList_ = SetupAtomRanges( anchor_ );
-+  } else {
-+    anchorList_.clear();
-+    anchorList_.push_back( 0 );
-+    anchorList_.push_back( AtomsPerMol[0] );
-+  }
-+  if (anchorList_.empty() || anchorList_.size() > 2) {
-+    mprinterr("Error: Anchor mask [%s] corresponds to %zu mols, should only be 1.\n",
-+              anchor_, anchorList_.size() / 2);
-+    return 1;
-+  }
-+  // Set up mask for centering anchor
-+  anchorMask_.AddAtomRange( anchorList_[0], anchorList_[1] );
-+  int anchormolnum = currentParm->atomToMolecule( anchorList_[0] );
-+  mprintf("\tAnchor molecule is %i\n", anchormolnum+1);
-+  // Set up fixed region
-+  if (fixed_!=NULL) 
-+    fixedList_ = SetupAtomRanges( fixed_ );
-+  else 
-+    fixedauto = true;
-+  // Set up mobile region
-+  if (mobile_!=NULL)
-+    mobileList_ = SetupAtomRanges( mobile_ );
-+  else
-+    mobileauto = true;
-+  // Automatic search through molecules for fixed/mobile
-+  if (fixedauto || mobileauto) {
-+    int firstAtom = 0;
-+    int lastAtom = 0;
-+    for (int molnum = 0; molnum < currentParm->Nmol(); ++molnum)
-+    {
-+      firstAtom = lastAtom;
-+      lastAtom += AtomsPerMol[ molnum ];
-+      // Skip the anchor molecule
-+      if (molnum != anchormolnum) { 
-+        // Solvent and 1 atom molecules (prob. ions) go in mobile list,
-+        // everything else into fixed list.
-+        bool isSolventMol = false;
-+        if ( currentParm->solventMask != NULL && currentParm->solventMask[firstAtom] == 'T' )
-+          isSolventMol = true;
-+        if ( isSolventMol || (lastAtom - firstAtom) == 1 ) 
-+        {
-+          if (mobileauto) {
-+            mobileList_.push_back( firstAtom );
-+            mobileList_.push_back( lastAtom  );
-+          }
-+        } else {
-+          if (fixedauto) {
-+            fixedList_.push_back( firstAtom );
-+            fixedList_.push_back( lastAtom  );
-+          }
-+        }
-+      }
-+    }
-+  }
-+  // DEBUG: Print fixed and mobile lists
-+  if (!fixedList_.empty()) {
-+    mprintf("\tThe following molecules are fixed to anchor:");
-+    for (pairList::iterator atom = fixedList_.begin(); 
-+                            atom != fixedList_.end(); atom += 2)
-+      mprintf(" %i", currentParm->atomToMolecule( *atom ) + 1 );
-+    mprintf("\n");
-+  }
-+  mprintf("\t%zu molecules are mobile.\n", mobileList_.size() / 2 );
-+  //mprintf("\tThe following molecules are mobile:\n");
-+  //for (pairList::iterator atom = mobileList_.begin(); 
-+  //                        atom != mobileList_.end(); atom += 2)
-+  //  mprintf("\t\t%i\n", (*currentParm)[ *atom ].Mol()+1 );
-+
-+  truncoct_ = (triclinic_==FAMILIAR);
-+
-+  return 0;
-+}
-+
-+// Action_AutoImage::action()
-+int Action_AutoImage::action() {
-+  double center[3], ucell[9], recip[9], imagedcenter[3], framecenter[3];
-+  double fcom[3];
-+  double bp[3], bm[3];
-+  double Trans[3];
-+
-+  // Center w.r.t. anchor
-+  currentFrame->Center( anchorMask_, origin_, useMass);
-+  // Determine whether anchor center is at box center or coordinate origin
-+  if (origin_) {
-+    center[0] = 0;
-+    center[1] = 0;
-+    center[2] = 0;
-+  } else {
-+    center[0] = currentFrame->box[0] / 2;
-+    center[1] = currentFrame->box[1] / 2;
-+    center[2] = currentFrame->box[2] / 2;
-+  }
-+
-+  // Setup imaging, and image everything in currentFrame 
-+  // according to mobileList. 
-+  if (ortho_) {
-+    currentFrame->SetupImageOrtho(bp, bm, origin_);
-+    currentFrame->ImageOrtho(bp, bm, center_, useMass, mobileList_);
-+  } else {
-+    currentFrame->BoxToRecip(ucell, recip);
-+    if (truncoct_)
-+      currentFrame->SetupImageTruncoct( fcom, NULL, useMass, origin_ );
-+    currentFrame->ImageNonortho(origin_, fcom, ucell, recip, truncoct_,
-+                                center_, useMass, mobileList_);
-+  }  
-+
-+  // For each molecule defined by atom pairs in fixedList, determine if the
-+  // imaged position is closer to anchor center than the current position.
-+  // Always use molecule center when imaging fixedList.
-+  for (pairList::iterator atom1 = fixedList_.begin();
-+                          atom1 != fixedList_.end(); ++atom1)
-+  {
-+    int firstAtom = *atom1;
-+    ++atom1;
-+    int lastAtom = *atom1;
-+    Trans[0] = 0;
-+    Trans[1] = 0;
-+    Trans[2] = 0;
-+    if (useMass) 
-+      currentFrame->CenterOfMass(framecenter, firstAtom, lastAtom);
-+    else
-+      currentFrame->GeometricCenter(framecenter, firstAtom, lastAtom);
-+    // NOTE: imaging routines will modify input coords.
-+    imagedcenter[0] = framecenter[0];
-+    imagedcenter[1] = framecenter[1];
-+    imagedcenter[2] = framecenter[2];
-+    if (ortho_)
-+      currentFrame->ImageOrtho(Trans, imagedcenter, bp, bm);
-+    else
-+      currentFrame->ImageNonortho(Trans, imagedcenter, truncoct_, origin_, ucell, recip, fcom);
-+    // If molecule was imaged, determine whether imaged position is closer to anchor.
-+    if (Trans[0] != 0 || Trans[1] != 0 || Trans[2] != 0) {
-+      imagedcenter[0] = framecenter[0] + Trans[0];
-+      imagedcenter[1] = framecenter[1] + Trans[1];
-+      imagedcenter[2] = framecenter[2] + Trans[2];
-+      double framedist2 = DIST2_NoImage( center, framecenter );
-+      double imageddist2 = DIST2_NoImage( center, imagedcenter );
-+      //mprintf("DBG: [%5i] Fixed @%i-%i frame dist2=%lf, imaged dist2=%lf\n", frameNum,
-+      //        firstAtom+1, lastAtom+1,
-+      //        framedist2, imageddist2);
-+      if (imageddist2 < framedist2) {
-+        // Imaging these atoms moved them closer to anchor. Update coords in currentFrame.
-+        currentFrame->Translate(Trans, firstAtom, lastAtom);
-+        //for (int idx = firstAtom*3; idx < lastAtom*3; ++idx)
-+        //  (*currentFrame)[idx] = fixedFrame[idx];
-+      }
-+    }
-+  }
-+    
-+  return 0;
-+}
-+
-diff --git a/AmberTools/src/cpptraj/src/Action_AutoImage.h b/AmberTools/src/cpptraj/src/Action_AutoImage.h
-index e69de29..5ee24d6 100644
---- a/AmberTools/src/cpptraj/src/Action_AutoImage.h
-+++ b/AmberTools/src/cpptraj/src/Action_AutoImage.h
-@@ -0,0 +1,32 @@
-+#ifndef INC_ACTION_AUTOIMAGE_H
-+#define INC_ACTION_AUTOIMAGE_H
-+#include "Action.h"
-+class Action_AutoImage : public Action {
-+  public:
-+    Action_AutoImage();
-+
-+  private:
-+    int init();
-+    int setup();
-+    int action();
-+
-+    AtomMask anchorMask_; ///< Used to center anchor region.
-+    char* anchor_;  ///< Mask expression for anchor region.
-+    char* fixed_;   ///< Mask expression for fixed region.
-+    char* mobile_;  ///< Mask expression for mobile region.
-+
-+    bool origin_;         ///< If true imaging occurs w.r.t. coordinate origin.
-+    bool ortho_;          ///< If true imaging is orthogonal.
-+    bool center_;         ///< If true imaging of mobile region uses molecule center.
-+    bool truncoct_;
-+    enum TriclinicArg {OFF, FORCE, FAMILIAR};
-+    TriclinicArg triclinic_; ///< Determine whether triclinic code should be used.
-+
-+    typedef std::vector<int> pairList;
-+    pairList anchorList_;
-+    pairList fixedList_;
-+    pairList mobileList_;
-+
-+    pairList SetupAtomRanges(const char*);
-+};
-+#endif
-diff --git a/AmberTools/src/cpptraj/src/Action_Center.cpp b/AmberTools/src/cpptraj/src/Action_Center.cpp
-index a496a7f..cb841b8 100644
---- a/AmberTools/src/cpptraj/src/Action_Center.cpp
-+++ b/AmberTools/src/cpptraj/src/Action_Center.cpp
-@@ -68,14 +68,7 @@ int Center::setup() {
-   */
- int Center::action() {
- 
--  // Set up box
--  if (!origin) {
--    box[0] = currentFrame->box[0] / 2.0;
--    box[1] = currentFrame->box[1] / 2.0;
--    box[2] = currentFrame->box[2] / 2.0;
--  }
--  
--  currentFrame->Center(&Mask1, box, useMass);
-+  currentFrame->Center(Mask1, origin, useMass);
- 
-   return 0;
- } 
-diff --git a/AmberTools/src/cpptraj/src/Action_Image.cpp b/AmberTools/src/cpptraj/src/Action_Image.cpp
-index 023b26a..5e1dec8 100644
---- a/AmberTools/src/cpptraj/src/Action_Image.cpp
-+++ b/AmberTools/src/cpptraj/src/Action_Image.cpp
-@@ -1,26 +1,26 @@
--// Image 
--#include <cmath> //for floor
-+// Action_Image 
- #include "Action_Image.h"
--#include "DistRoutines.h"
- #include "CpptrajStdio.h"
- 
- // CONSTRUCTOR
--Image::Image() {
-+Action_Image::Action_Image() :
-+  ComMask_(NULL),
-+  origin_(false),
-+  center_(false),
-+  ortho_(false),
-+  truncoct_(false),
-+  triclinic_(OFF)
-+{
-   //fprintf(stderr,"Image Con\n");
--  ComMask=NULL;
--  origin = false;
--  center = false;
--  ortho = false;
-   useMass = true;
--  triclinic = OFF;
- } 
- 
- // DESTRUCTOR
--Image::~Image() {
--  if (ComMask!=NULL) delete ComMask;
-+Action_Image::~Action_Image() {
-+  if (ComMask_!=NULL) delete ComMask_;
- }
- 
--// Image::init()
-+// Action_Image::init()
- /** Expected call: image [origin] [center] [triclinic | familiar [com <mask>]] <mask>  
-   * - origin: center at 0.0, 0.0, 0.0, otherwise center at box center.
-   * - center: Use center of mass for imaging, otherwise use first atom.
-@@ -33,86 +33,86 @@ Image::~Image() {
- // Check order is:
- //    1) Keywords
- //    2) Masks
--int Image::init() {
-+int Action_Image::init() {
-   char *mask1;
- 
-   // Get keywords
--  origin = actionArgs.hasKey("origin");
--  center = actionArgs.hasKey("center");
--  if (actionArgs.hasKey("familiar")) triclinic = FAMILIAR;
--  if (actionArgs.hasKey("triclinic")) triclinic = FORCE;
-+  origin_ = actionArgs.hasKey("origin");
-+  center_ = actionArgs.hasKey("center");
-+  if (actionArgs.hasKey("familiar")) triclinic_ = FAMILIAR;
-+  if (actionArgs.hasKey("triclinic")) triclinic_ = FORCE;
- 
-   // Get Masks
--  if (triclinic == FAMILIAR) {
-+  if (triclinic_ == FAMILIAR) {
-     mask1 = actionArgs.getKeyString("com",NULL);
-     if (mask1!=NULL) {
--      ComMask = new AtomMask();
--      ComMask->SetMaskString(mask1);
-+      ComMask_ = new AtomMask();
-+      ComMask_->SetMaskString(mask1);
-     }
-   }
-   mask1 = actionArgs.getNextMask();
--  Mask1.SetMaskString(mask1);
-+  Mask1_.SetMaskString(mask1);
-   
-   mprintf("    IMAGE: To");
--  if (origin)
-+  if (origin_)
-     mprintf(" origin");
-   else
-     mprintf(" box center");
-   mprintf(" based on");
--  if (center)
-+  if (center_)
-     mprintf(" center of mass");
-   else
-     mprintf(" first atom position");
--  mprintf(" using atoms in mask %s\n",Mask1.MaskString());
--  if (triclinic == FORCE)
-+  mprintf(" using atoms in mask %s\n",Mask1_.MaskString());
-+  if (triclinic_ == FORCE)
-     mprintf( "           Triclinic On.\n");
--  else if (triclinic == FAMILIAR) {
-+  else if (triclinic_ == FAMILIAR) {
-     mprintf( "           Triclinic On, familiar shape");
--    if (ComMask!=NULL) 
--      mprintf( " centering on atoms in mask %s", ComMask->MaskString());
-+    if (ComMask_!=NULL) 
-+      mprintf( " centering on atoms in mask %s", ComMask_->MaskString());
-     mprintf(".\n");
-   }
- 
-   return 0;
- }
- 
--// Image::setup()
-+// Action_Image::setup()
- /** Set Imaging up for this parmtop. Get masks etc.
-   * currentParm is set in Action::Setup
-   */
--int Image::setup() {
--  atomPair apair;
-+int Action_Image::setup() {
-+  //atomPair apair;
- 
--  if ( currentParm->SetupCharMask( Mask1, activeReference ) ) return 1;
--  if (Mask1.None()) {
-+  if ( currentParm->SetupCharMask( Mask1_, activeReference ) ) return 1;
-+  if (Mask1_.None()) {
-     mprintf("Warning: Image::setup: Mask contains 0 atoms.\n");
-     return 1;
-   }
- 
--  if (currentParm->boxType==NOBOX) {
-+  if (currentParm->boxType == NOBOX) {
-     mprintf("Warning: Image::setup: Parm %s does not contain box information.\n",
-             currentParm->parmName);
-     return 1;
-   }
- 
--  ortho = false;  
--  if (currentParm->boxType==ORTHO && triclinic==OFF) ortho=true;
-+  ortho_ = false;  
-+  if (currentParm->boxType == ORTHO && triclinic_==OFF) ortho_=true;
- 
-   // If box is originally truncated oct and not forcing triclinic, 
-   // turn familiar on.
--  if (AmberIfbox(currentParm->Box[5])==2 && triclinic!=FORCE && triclinic!=FAMILIAR) {
-+  if ( AmberIfbox( currentParm->Box[4] ) == 2 && triclinic_!=FORCE && triclinic_!=FAMILIAR) {
-     mprintf("\tOriginal box is truncated octahedron, turning on 'familiar'.\n");
--    triclinic=FAMILIAR;
-+    triclinic_=FAMILIAR;
-   }
- 
--  if (triclinic == FAMILIAR) {
--    if (ComMask!=NULL) {
--      if ( currentParm->SetupIntegerMask( *ComMask, activeReference) ) return 1;
--      if (ComMask->None()) {
-+  if (triclinic_ == FAMILIAR) {
-+    if (ComMask_!=NULL) {
-+      if ( currentParm->SetupIntegerMask( *ComMask_, activeReference ) ) return 1;
-+      if (ComMask_->None()) {
-         mprintf("Warning: Image::setup: Mask for 'familiar com' contains no atoms.\n");
-         return 1;
-       }
--      mprintf("\tcom: mask [%s] contains %i atoms.\n",ComMask->MaskString(),ComMask->Nselected);
-+      mprintf("\tcom: mask [%s] contains %i atoms.\n",ComMask_->MaskString(),ComMask_->Nselected);
-     }
-   }
- 
-@@ -120,178 +120,64 @@ int Image::setup() {
-   // Currently imaging by molecule only, so each pair will be the first and
-   // last atom of each molecule. Check that all atoms between first and last
-   // are actually in the mask.
--  imageList.clear();
--  imageList.reserve( currentParm->Nmol() );
--  apair.firstAtom = 0;
--  apair.lastAtom = 0;
--  for (int mol = 0; mol < currentParm->Nmol(); mol++) {
--    apair.firstAtom = apair.lastAtom;
--    apair.lastAtom = apair.firstAtom + currentParm->AtomsPerMol(mol);
-+  imageList_.clear();
-+  imageList_.reserve( currentParm->Nmol() );
-+  int* AtomsPerMol = currentParm->AtomsPerMol_ptr();
-+  if (AtomsPerMol == NULL) {
-+    mprinterr("Error: Image: No molecule information in %s\n", currentParm->parmName);
-+    return 1;
-+  } 
-+  int firstAtom = 0;
-+  int lastAtom = 0;
-+  
-+  for (int molnum = 0; molnum < currentParm->Nmol(); ++molnum) 
-+  {
-+    firstAtom = lastAtom;
-+    lastAtom += AtomsPerMol[ molnum ];
-     // Check that each atom in the range is in Mask1
-     bool rangeIsValid = true;
--    for (int atom = apair.firstAtom; atom < apair.lastAtom; atom++)
--      if (!Mask1.AtomInCharMask(atom)) {rangeIsValid = false; break;}
--    if (rangeIsValid) imageList.push_back( apair );
-+    for (int atom = firstAtom; atom < lastAtom; atom++) {
-+      if (!Mask1_.AtomInCharMask(atom)) {
-+        rangeIsValid = false; 
-+        break;
-+      }
-+    }
-+    if (rangeIsValid) {
-+      imageList_.push_back( firstAtom );
-+      imageList_.push_back( lastAtom );
-+    }
-   }
--  mprintf("\tNumber of molecules to be imaged is %u based on mask [%s]\n", imageList.size(),
--           Mask1.MaskString()); 
-+  mprintf("\tNumber of molecules to be imaged is %u based on mask [%s]\n", imageList_.size()/2,
-+           Mask1_.MaskString()); 
-   // DEBUG: Print all pairs
--  //for (std::vector<atomPair>::iterator ap = imageList.begin();
--  //                                     ap != imageList.end();
--  //                                     ap++)
--  //{
--  //  mprintf("\tPair: %i - %i\n",(*ap).firstAtom+1,(*ap).lastAtom);
--  //}
-+  if (debug>0) {
-+    for (std::vector<int>::iterator ap = imageList_.begin();
-+                                    ap != imageList_.end(); ap+=2)
-+      mprintf("\t\tMol First-Last atom#: %i - %i\n", (*ap)+1, *(ap+1) );
-+  }
-+
-+  // Truncoct flag
-+  truncoct_ = (triclinic_==FAMILIAR);
- 
-   return 0;  
- }
- 
--// Image::action()
--int Image::action() {
--  // Orthorhombic
--  double bp[3];
--  double bm[3];
--  // Non-orthorhombic
--  double ucell[9];
--  double recip[9];
--  double fc[3], ffc[3];
--  // Familiar
--  double fcom[3];
--  int ixyz[3];
--  // General
--  double boxTrans[3];
--  double Coord[3];
--
--  // Set up information for orthorhombic cell
--  if (ortho) {
--    if ( origin ) {
--      bp[0] = currentFrame->box[0] / 2.0;
--      bp[1] = currentFrame->box[1] / 2.0;
--      bp[2] = currentFrame->box[2] / 2.0;
--      bm[0] = -bp[0]; 
--      bm[1] = -bp[1];
--      bm[2] = -bp[2]; 
--    } else {
--      bp[0] = currentFrame->box[0];
--      bp[1] = currentFrame->box[1];
--      bp[2] = currentFrame->box[2];
--      bm[0] = 0.0;
--      bm[1] = 0.0; 
--      bm[2] = 0.0; 
--    }
--
--  // Set up information for non-orthorhombic cell
-+// Action_Image::action()
-+int Action_Image::action() {
-+  // Ortho
-+  double bp[3], bm[3];
-+  // Nonortho
-+  double ucell[9], recip[9], fcom[3];
-+  
-+  if (ortho_) {
-+    currentFrame->SetupImageOrtho(bp, bm, origin_);
-+    currentFrame->ImageOrtho(bp, bm, center_, useMass, imageList_);
-   } else {
--    // NOTE: Does this need to be done every time?
--    currentFrame->BoxToRecip(ucell, recip);
--    // Set up centering if putting nonortho cell into familiar trunc. oct. shape
--    if (triclinic == FAMILIAR) {
--      // Use center of mask of atoms in mask
--      if (ComMask!=NULL) {
--        if (useMass)
--          currentFrame->CenterOfMass(ComMask, fcom);
--        else
--          currentFrame->GeometricCenter(ComMask,fcom);
--      // Use origin
--      } else if (origin) {
--        fcom[0]=0.0;
--        fcom[1]=0.0;
--        fcom[2]=0.0;
--      // Use box center
--      } else {
--        fcom[0]=currentFrame->box[0] / 2.0; 
--        fcom[1]=currentFrame->box[1] / 2.0; 
--        fcom[2]=currentFrame->box[2] / 2.0;
--      }
--      //fprintf(stdout,"DEBUG: fcom = %lf %lf %lf\n",fcom[0],fcom[1],fcom[2]);
--    } 
-+    currentFrame->BoxToRecip( ucell, recip );
-+    if (truncoct_)
-+      currentFrame->SetupImageTruncoct( fcom, ComMask_, useMass, origin_ );
-+    currentFrame->ImageNonortho(origin_, fcom, ucell, recip, truncoct_,
-+                                center_, useMass, imageList_);
-   }
--
--  // Loop over Atom pairs
--  for (std::vector<atomPair>::iterator apair = imageList.begin();
--                                       apair != imageList.end();
--                                       apair++)
--  {
--    int firstAtom = (*apair).firstAtom;
--    int lastAtom  = (*apair).lastAtom;
--
--    //if (debug>2)
--    //  mprintf( "  IMAGE processing atoms %i to %i\n", firstAtom+1, lastAtom); 
--
--    // boxTrans will hold calculated translation needed to move atoms back into box
--    boxTrans[0] = 0.0;
--    boxTrans[1] = 0.0;
--    boxTrans[2] = 0.0;
--
--    // Set up position based on first atom or center of mass
--    if (center) { 
--      if (useMass)
--        currentFrame->CenterOfMass(Coord,firstAtom,lastAtom);
--      else
--        currentFrame->GeometricCenter(Coord,firstAtom,lastAtom);
--    } else
--      currentFrame->GetCoord(Coord,firstAtom);
--
--    // ORTHORHOMBIC
--    if (ortho) {
--      // Determine how far coords are out of box
--      for (int i=0; i<3; i++) {
--        while (Coord[i] < bm[i]) {
--          Coord[i] += currentFrame->box[i];
--          boxTrans[i] += currentFrame->box[i];
--        }
--        while (Coord[i] > bp[i]) {
--          Coord[i] -= currentFrame->box[i];
--          boxTrans[i] -= currentFrame->box[i];
--        }
--      }
--
--    // NON-ORTHORHOMBIC    
--    } else {
--      fc[0]=(Coord[0]*recip[0]) + (Coord[1]*recip[1]) + (Coord[2]*recip[2]);
--      fc[1]=(Coord[0]*recip[3]) + (Coord[1]*recip[4]) + (Coord[2]*recip[5]);
--      fc[2]=(Coord[0]*recip[6]) + (Coord[1]*recip[7]) + (Coord[2]*recip[8]);
--
--      if ( origin ) {
--        fc[0] += 0.5;
--        fc[1] += 0.5;
--        fc[2] += 0.5;
--      }
--
--      ffc[0] = floor(fc[0]);
--      ffc[1] = floor(fc[1]);
--      ffc[2] = floor(fc[2]);
--
--      boxTrans[0] -= (ffc[0]*ucell[0] + ffc[1]*ucell[3] + ffc[2]*ucell[6]);
--      boxTrans[1] -= (ffc[0]*ucell[1] + ffc[1]*ucell[4] + ffc[2]*ucell[7]);
--      boxTrans[2] -= (ffc[0]*ucell[2] + ffc[1]*ucell[5] + ffc[2]*ucell[8]);
--
--      // Put into familiar trunc. oct. shape
--      if (triclinic == FAMILIAR) {
--        Coord[0] += boxTrans[0];
--        Coord[1] += boxTrans[1];
--        Coord[2] += boxTrans[2];
--        MinImageNonOrtho2(Coord, fcom, currentFrame->box, (int)origin, ixyz, ucell, recip);
--        if (ixyz[0] != 0 || ixyz[1] != 0 || ixyz[2] != 0) {
--          boxTrans[0] += (ixyz[0]*ucell[0] + ixyz[1]*ucell[3] + ixyz[2]*ucell[6]);
--          boxTrans[1] += (ixyz[0]*ucell[1] + ixyz[1]*ucell[4] + ixyz[2]*ucell[7]);
--          boxTrans[2] += (ixyz[0]*ucell[2] + ixyz[1]*ucell[5] + ixyz[2]*ucell[8]);
--
--          //if (debug > 2)
--          //  mprintf( "  IMAGING, FAMILIAR OFFSETS ARE %i %i %i\n", 
--          //          ixyz[0], ixyz[1], ixyz[2]);
--        }
--      }  
--    }    
--   
--    //fprintf(stdout,"DEBUG: BoxTrans: %lf %lf %lf\n",boxTrans[0],boxTrans[1],boxTrans[2]);
--
--    // Translate atoms back into the box
--    currentFrame->Translate(boxTrans,firstAtom,lastAtom);
--
--  } // END loop over atom pairs 
--
-   return 0;
- } 
--
--
-diff --git a/AmberTools/src/cpptraj/src/Action_Image.h b/AmberTools/src/cpptraj/src/Action_Image.h
-index ba233c1..139246e 100644
---- a/AmberTools/src/cpptraj/src/Action_Image.h
-+++ b/AmberTools/src/cpptraj/src/Action_Image.h
-@@ -1,31 +1,28 @@
- #ifndef INC_ACTION_IMAGE_H
- #define INC_ACTION_IMAGE_H
--// Class: Image
-+// Class: Action_Image
- /// Action to wrap coordinates back into primary box
- #include "Action.h"
--class Image: public Action {
-+class Action_Image: public Action {
-+  public:
-+    Action_Image();
-+    ~Action_Image();
-+  private:
-     /// Only atoms in Mask1 will be imaged
--    AtomMask Mask1;
-+    AtomMask Mask1_;
-     /// If defined, image w.r.t. the center of atoms in ComMask.
--    AtomMask *ComMask;
-+    AtomMask *ComMask_;
-     /// If true image w.r.t. coordinate origin, otherwise box center
--    bool origin;
-+    bool origin_;
-     /// If true molecules will be imaged w.r.t. their center, otherwise first atom will be used
--    bool center;
-+    bool center_;
-     /// True if orthorhombic cell, false otherwise.
--    bool ortho;
-+    bool ortho_;
-+    bool truncoct_;
-     enum TriclinicArg {OFF, FORCE, FAMILIAR};
--    TriclinicArg triclinic;
--    struct atomPair {
--      int firstAtom;
--      int lastAtom;
--    };
-+    TriclinicArg triclinic_;
-     /// Vector containing atom ranges to be imaged (first to last)
--    std::vector<atomPair> imageList; 
--
--  public:
--    Image();
--    ~Image();
-+    std::vector<int> imageList_; 
- 
-     int init();
-     int setup();
-diff --git a/AmberTools/src/cpptraj/src/CpptrajState.cpp b/AmberTools/src/cpptraj/src/CpptrajState.cpp
-index 7aa0e9e..4ce4228 100644
---- a/AmberTools/src/cpptraj/src/CpptrajState.cpp
-+++ b/AmberTools/src/cpptraj/src/CpptrajState.cpp
-@@ -209,11 +209,16 @@ int CpptrajState::Run() {
-     }
-     // Set current parm from current traj.
-     CurrentParm = traj->TrajParm();
-+    // Check if parm has changed
-+    bool parmHasChanged = (lastPindex != CurrentParm->pindex);
- 
--    // If Parm has changed, reset Frame and actions for new topology.
--    if (lastPindex != CurrentParm->pindex) {
--      // Set up the incoming trajectory frame for this parm
-+    // If Parm has changed or trajectory velocity status has changed,
-+    // reset the frame.
-+    if (parmHasChanged || ((TrajFrame.V != NULL) != traj->HasVelocity()))
-       TrajFrame.SetupFrameV(CurrentParm->natom, CurrentParm->mass, traj->HasVelocity());
-+
-+    // If Parm has changed, reset actions for new topology.
-+    if (parmHasChanged) {
-       // Set up actions for this parm
-       if (actionList.Setup( &CurrentParm )) {
-         mprintf("WARNING: Could not set up actions for %s: skipping.\n",
-diff --git a/AmberTools/src/cpptraj/src/Frame.cpp b/AmberTools/src/cpptraj/src/Frame.cpp
-index 3a8add6..0adbe67 100644
---- a/AmberTools/src/cpptraj/src/Frame.cpp
-+++ b/AmberTools/src/cpptraj/src/Frame.cpp
-@@ -462,20 +462,29 @@ void Frame::InverseRotate(double *T) {
-   * or box center. Use geometric center if mass is NULL, otherwise center 
-   * of mass will be used.
-   */
--void Frame::Center(AtomMask *Mask, double *boxcoord, bool useMassIn) {
-+void Frame::Center(AtomMask& Mask, bool origin, bool useMassIn) {
-   double center[3];
- 
-   if (useMassIn)
--    this->CenterOfMass(Mask, center);
-+    this->CenterOfMass(&Mask, center);
-   else
--    this->GeometricCenter(Mask, center);
-+    this->GeometricCenter(&Mask, center);
-   //mprinterr("  FRAME CENTER: %lf %lf %lf\n",center[0],center[1],center[2]); //DEBUG
- 
--  // Shift to whatever is in boxcoord (origin or center of box in Action_Center) 
--  center[0] = boxcoord[0] - center[0]; 
--  center[1] = boxcoord[1] - center[1]; 
--  center[2] = boxcoord[2] - center[2];
-+  if (origin) {
-+    // Shift to coordinate origin (0,0,0)
-+    center[0] = -center[0];
-+    center[1] = -center[1];
-+    center[2] = -center[2];
-+  } else {
-+    // Shift to box center
-+    center[0] = (box[0] / 2) - center[0];
-+    center[1] = (box[1] / 2) - center[1];
-+    center[2] = (box[2] / 2) - center[2];
-+  }
-+
-   this->Translate(center);
-+
- }
- 
- // Frame::CenterReference()
-@@ -510,6 +519,202 @@ void Frame::ShiftToGeometricCenter( ) {
-   this->Translate(frameCOM);
- }
- 
-+void Frame::SetupImageTruncoct( double* fcom, AtomMask* ComMask, bool useMass, bool origin )
-+{
-+  // Set up centering if putting nonortho cell into familiar trunc. oct. shape
-+  //if (truncoct) {
-+    if (ComMask!=NULL) {
-+      // Use center of atoms in mask
-+      if (useMass)
-+        CenterOfMass(ComMask, fcom);
-+      else
-+        GeometricCenter(ComMask, fcom);
-+    } else if (origin) {
-+      // Use origin
-+      fcom[0] = 0;
-+      fcom[1] = 0;
-+      fcom[2] = 0;
-+    } else {
-+      // Use box center
-+      fcom[0] = box[0] / 2;
-+      fcom[1] = box[1] / 2;
-+      fcom[2] = box[2] / 2;
-+    }
-+    //fprintf(stdout,"DEBUG: fcom = %lf %lf %lf\n",fcom[0],fcom[1],fcom[2]);
-+  //}
-+}
-+
-+// Frame::ImageNonortho()
-+void Frame::ImageNonortho(bool origin, double* fcom, double* ucell, double* recip,
-+                          bool truncoct, bool center,
-+                          bool useMass, std::vector<int> &AtomPairs)
-+{
-+  //double ucell[9], recip[9], 
-+  double boxTrans[3], Coord[3];
-+  // fcom and ixyz only needed for truncoct
-+  //double fcom[3];
-+
-+  //BoxToRecip(ucell, recip);
-+
-+  // Loop over atom pairs
-+  for (std::vector<int>::iterator atom = AtomPairs.begin();
-+                                  atom != AtomPairs.end();
-+                                  atom++)
-+  {
-+    int firstAtom = *atom;
-+    ++atom;
-+    int lastAtom = *atom;
-+    //if (debug>2)
-+    //  mprintf( "  IMAGE processing atoms %i to %i\n", firstAtom+1, lastAtom);
-+    // boxTrans will hold calculated translation needed to move atoms back into box
-+    boxTrans[0] = 0;
-+    boxTrans[1] = 0;
-+    boxTrans[2] = 0;
-+    // Set up Coord with position to check for imaging based on first atom or 
-+    // center of mass of atoms first to last.
-+    if (center) {
-+      if (useMass)
-+        CenterOfMass(Coord,firstAtom,lastAtom);
-+      else
-+        GeometricCenter(Coord,firstAtom,lastAtom);
-+    } else {
-+      int atomidx = firstAtom * 3;
-+      Coord[0] = X[atomidx];
-+      ++atomidx;
-+      Coord[1] = X[atomidx];
-+      ++atomidx;
-+      Coord[2] = X[atomidx];
-+    }
-+
-+    ImageNonortho(boxTrans, Coord, truncoct, origin,
-+                  ucell, recip, fcom);
-+
-+    Translate(boxTrans, firstAtom, lastAtom);
-+
-+  } // END loop over atom pairs
-+}
-+
-+// Frame::ImageNonortho()
-+void Frame::ImageNonortho(double* boxTrans, double* Coord,
-+                          bool truncoct, bool origin,
-+                          double* ucell, double* recip, double* fcom)
-+{
-+  double fc[3], ffc[3];
-+  int ixyz[3];
-+
-+  fc[0]=(Coord[0]*recip[0]) + (Coord[1]*recip[1]) + (Coord[2]*recip[2]);
-+  fc[1]=(Coord[0]*recip[3]) + (Coord[1]*recip[4]) + (Coord[2]*recip[5]);
-+  fc[2]=(Coord[0]*recip[6]) + (Coord[1]*recip[7]) + (Coord[2]*recip[8]);
-+
-+  if ( origin ) {
-+    fc[0] += 0.5;
-+    fc[1] += 0.5;
-+    fc[2] += 0.5;
-+  }
-+
-+  ffc[0] = floor(fc[0]);
-+  ffc[1] = floor(fc[1]);
-+  ffc[2] = floor(fc[2]);
-+
-+  boxTrans[0] -= (ffc[0]*ucell[0] + ffc[1]*ucell[3] + ffc[2]*ucell[6]);
-+  boxTrans[1] -= (ffc[0]*ucell[1] + ffc[1]*ucell[4] + ffc[2]*ucell[7]);
-+  boxTrans[2] -= (ffc[0]*ucell[2] + ffc[1]*ucell[5] + ffc[2]*ucell[8]);
-+
-+  // Put into familiar trunc. oct. shape
-+  if (truncoct) {
-+    Coord[0] += boxTrans[0];
-+    Coord[1] += boxTrans[1];
-+    Coord[2] += boxTrans[2];
-+    MinImageNonOrtho2(Coord, fcom, box, (int)origin, ixyz, ucell, recip);
-+    if (ixyz[0] != 0 || ixyz[1] != 0 || ixyz[2] != 0) {
-+      boxTrans[0] += (ixyz[0]*ucell[0] + ixyz[1]*ucell[3] + ixyz[2]*ucell[6]);
-+      boxTrans[1] += (ixyz[0]*ucell[1] + ixyz[1]*ucell[4] + ixyz[2]*ucell[7]);
-+      boxTrans[2] += (ixyz[0]*ucell[2] + ixyz[1]*ucell[5] + ixyz[2]*ucell[8]);
-+
-+      //if (debug > 2)
-+      //  mprintf( "  IMAGING, FAMILIAR OFFSETS ARE %i %i %i\n", 
-+      //          ixyz[0], ixyz[1], ixyz[2]);
-+    }
-+  }
-+}
-+
-+void Frame::SetupImageOrtho(double* bp, double* bm, bool origin) {
-+  // Set up boundary information for orthorhombic cell
-+  if (origin) {
-+    bp[0] = box[0] / 2;
-+    bp[1] = box[1] / 2;
-+    bp[2] = box[2] / 2;
-+    bm[0] = -bp[0];
-+    bm[1] = -bp[1];
-+    bm[2] = -bp[2];
-+  } else {
-+    bp[0] = box[0];
-+    bp[1] = box[1];
-+    bp[2] = box[2];
-+    bm[0] = 0;
-+    bm[1] = 0;
-+    bm[2] = 0;
-+  }
-+}
-+
-+// Frame::ImageOrtho()
-+void Frame::ImageOrtho(double* bp, double* bm, bool center, bool useMass,
-+                       std::vector<int> &AtomPairs)
-+{
-+  double boxTrans[3], Coord[3];
-+
-+  // Loop over atom pairs
-+  for (std::vector<int>::iterator atom = AtomPairs.begin();
-+                                  atom != AtomPairs.end();
-+                                  atom++)
-+  {
-+    int firstAtom = *atom;
-+    ++atom;
-+    int lastAtom = *atom;
-+    //if (debug>2)
-+    //  mprintf( "  IMAGE processing atoms %i to %i\n", firstAtom+1, lastAtom);
-+    // boxTrans will hold calculated translation needed to move atoms back into box
-+    boxTrans[0] = 0;
-+    boxTrans[1] = 0;
-+    boxTrans[2] = 0;
-+    // Set up Coord with position to check for imaging based on first atom or 
-+    // center of mass of atoms first to last.
-+    if (center) {
-+      if (useMass)
-+        CenterOfMass(Coord,firstAtom,lastAtom);
-+      else
-+        GeometricCenter(Coord,firstAtom,lastAtom);
-+    } else {
-+      int atomidx = firstAtom * 3;
-+      Coord[0] = X[atomidx];
-+      ++atomidx;
-+      Coord[1] = X[atomidx];
-+      ++atomidx;
-+      Coord[2] = X[atomidx];
-+    }
-+    ImageOrtho(boxTrans, Coord,bp,bm);
-+
-+    // Translate atoms according to Coord
-+    Translate(boxTrans,firstAtom,lastAtom);
-+  } // END loop over atom pairs
-+}
-+
-+void Frame::ImageOrtho(double* boxTrans, double* Coord, double* bp, double* bm)
-+{
-+    // Determine how far Coord is out of box
-+    for (int i=0; i < 3; i++) {
-+      while (Coord[i] < bm[i]) {
-+        Coord[i] += box[i];
-+        boxTrans[i] += box[i];
-+      }
-+      while (Coord[i] > bp[i]) {
-+        Coord[i] -= box[i];
-+        boxTrans[i] -= box[i];
-+      }
-+    }
-+}
-+
-+
- /* -------------- Coordinate Assignment/Extraction Routines ----------------- */
- // Frame::printAtomCoord()
- /** Print XYZ coords of given atom */
-diff --git a/AmberTools/src/cpptraj/src/Frame.h b/AmberTools/src/cpptraj/src/Frame.h
-index fb9be8b..b24f86c 100644
---- a/AmberTools/src/cpptraj/src/Frame.h
-+++ b/AmberTools/src/cpptraj/src/Frame.h
-@@ -53,9 +53,15 @@ class Frame {
-     void Trans_Rot_Trans(double *, double *);
-     void Rotate(double *);
-     void InverseRotate(double *);
--    void Center(AtomMask *, double *,bool);
-+    void Center(AtomMask&, bool,bool);
-     void CenterReference(double *, bool);
-     void ShiftToGeometricCenter();
-+    void SetupImageTruncoct(double*, AtomMask*,bool,bool);
-+    void ImageNonortho(bool, double*, double*, double*, bool, bool, bool, std::vector<int> &);
-+    void ImageNonortho(double*, double*, bool, bool, double*, double*, double*);
-+    void SetupImageOrtho(double*, double*, bool);
-+    void ImageOrtho(double*,double*, bool, bool, std::vector<int> &);
-+    void ImageOrtho(double*, double*, double*, double*);
-     // Coordinate assignment/extraction
-     void printAtomCoord(int);
-     void GetCoord(double *, int);
-diff --git a/AmberTools/src/cpptraj/src/Parm_CharmmPsf.cpp b/AmberTools/src/cpptraj/src/Parm_CharmmPsf.cpp
-index 98d1059..c11edc1 100644
---- a/AmberTools/src/cpptraj/src/Parm_CharmmPsf.cpp
-+++ b/AmberTools/src/cpptraj/src/Parm_CharmmPsf.cpp
-@@ -14,7 +14,7 @@ int CharmmPsfParmFile::ReadParm(AmberParm &parmOut, CpptrajFile &parmfile) {
-   int bondatoms[8];
-   int currResnum;
-   int psfresnum;
--  int psfattype;
-+  char psfattype[6];
-   int nbond,nlines;
- 
-   mprintf("    Reading Charmm PSF file %s as topology file.\n",parmOut.parmName);
-@@ -58,8 +58,8 @@ int CharmmPsfParmFile::ReadParm(AmberParm &parmOut, CpptrajFile &parmfile) {
-     //if (buffer[bufferLen-1] == '\n') buffer[bufferLen-1]='\0';
-     // Read line
-     // ATOM# SEGID RES# RES ATNAME ATTYPE CHRG MASS (REST OF COLUMNS ARE LIKELY FOR CMAP AND CHEQ)
--    sscanf(buffer,"%*i %*s %i %s %s %i %lf %lf",&psfresnum,psfresname,psfname,
--           &psfattype,parmOut.charge+atom,parmOut.mass+atom);
-+    sscanf(buffer,"%*i %*s %i %s %s %s %lf %lf",&psfresnum,psfresname,psfname,
-+           psfattype,parmOut.charge+atom,parmOut.mass+atom);
-     // Ensure name has 4 chars
-     PadWithSpaces( psfname );
-     strcpy(parmOut.names[atom],psfname);
-diff --git a/AmberTools/src/cpptraj/src/Traj_AmberRestart.cpp b/AmberTools/src/cpptraj/src/Traj_AmberRestart.cpp
-index d2a398a..6d060a6 100644
---- a/AmberTools/src/cpptraj/src/Traj_AmberRestart.cpp
-+++ b/AmberTools/src/cpptraj/src/Traj_AmberRestart.cpp
-@@ -9,6 +9,7 @@
- // CONSTRUCTOR
- AmberRestart::AmberRestart() {
-   restartAtoms=0;
-+  coordSize_ = 0;
-   frameSize=0;
-   frameBuffer=NULL;
-   numBoxCoords=0;
-@@ -218,6 +219,7 @@ int AmberRestart::setupRead(AmberParm *trajParm) {
-   // For DOS files CR present before newline
-   if (tfile->isDos) frame_lines*=2;
-   frameSize = ((natom3 * 12) + frame_lines);
-+  coordSize_ = frameSize;
-   frameBuffer=(char*) malloc(frameSize*sizeof(char));
-   //if (debug>0) mprintf("    Amber Restart frameSize= %i\n",frameSize);
- 
-@@ -302,13 +304,16 @@ int AmberRestart::readFrame(int set,double *X,double *V,double *box, double *T)
-     return 1;  
-   }
-   // Get velocity from buffer if present
--  if (hasVelocity && V!=NULL) {
--    if ( (bufferPosition = BufferToDouble(bufferPosition, V, natom3, 12))==NULL ) {
--      mprinterr("Error: AmberRestart::getFrame: * detected in velocities of %s\n",
--              tfile->filename);
--      return 1;
-+  if (hasVelocity) {
-+    if (V != NULL) {
-+      if ( (bufferPosition = BufferToDouble(bufferPosition, V, natom3, 12))==NULL ) {
-+        mprinterr("Error: AmberRestart::getFrame: * detected in velocities of %s\n",
-+                tfile->filename);
-+        return 1;
-+      }
-+    } else {
-+      bufferPosition += coordSize_;
-     }
--    //F->V->printAtomCoord(0);
-   }
-   // Get box from buffer if present
-   if (hasBox) {
-diff --git a/AmberTools/src/cpptraj/src/Traj_AmberRestart.h b/AmberTools/src/cpptraj/src/Traj_AmberRestart.h
-index ba21b2a..b231874 100644
---- a/AmberTools/src/cpptraj/src/Traj_AmberRestart.h
-+++ b/AmberTools/src/cpptraj/src/Traj_AmberRestart.h
-@@ -7,6 +7,7 @@ class AmberRestart : public TrajectoryIO {
-     int restartAtoms;     ///< Number of atoms in restart file
-     int natom3;           ///< Number of coords
-     int frameSize;        ///< Size of 1 coord frame in bytes, inc box & velo if present
-+    size_t coordSize_;    ///< Size of 1 coord frame in bytes, used for blank reads.
-     char *frameBuffer;    ///< Used to read in restart coord
-     int numBoxCoords;     ///< Number of box coords (3 or 6)
-     double restartTime;   ///< Time in restart file, read in
-diff --git a/AmberTools/src/cpptraj/src/Traj_CharmmDcd.cpp b/AmberTools/src/cpptraj/src/Traj_CharmmDcd.cpp
-index 8563938..6074b05 100644
---- a/AmberTools/src/cpptraj/src/Traj_CharmmDcd.cpp
-+++ b/AmberTools/src/cpptraj/src/Traj_CharmmDcd.cpp
-@@ -203,7 +203,39 @@ int CharmmDcd::WriteBlock(int blocksize) {
- /** Call openTraj, which reads the DCD header and all necessary info.
-   */
- int CharmmDcd::setupRead(AmberParm *trajParm) {
-+  size_t boxBytes, dim;
-   if ( openTraj() ) return -1;
-+  // DCD file may have less frames than is stored in the header. 
-+  // Check the file size against the reported number of frames.
-+  if (hasBox)
-+    boxBytes = 56; // 6(crds) * 8(double) + 4(hdr) + 4(end hdr)
-+  else
-+    boxBytes = 0;
-+  if (dcd4D)
-+    dim = 4;
-+  else
-+    dim = 3;
-+  size_t dimBytes = dim * sizeof(float);
-+  size_t frame1Bytes = (((size_t) dcdatom+2         ) * dimBytes) + boxBytes;
-+  size_t frameNBytes = (((size_t)(dcdatom - namnf)+2) * dimBytes) + boxBytes;
-+  // Header size should be current position after open, which automatically
-+  // reads DCD header.
-+  size_t headerBytes = (size_t)tfile->IO->Tell();
-+  size_t file_size = (size_t)tfile->file_size - headerBytes - frame1Bytes;
-+  if ( (file_size % frameNBytes) != 0 ) {
-+    mprintf("Warning: %s: Number of frames in DCD file could not be accurately determined.\n",
-+            tfile->filename);
-+    mprintf("Warning:\t\tFile may be corrupted.\n");
-+  }
-+  int nframes = (int)(file_size / frameNBytes) + 1; // +1 for first frame
-+  if (nframes != dcdframes) {
-+    mprintf("Warning: %s: Reported number of frames in DCD file is %i,\n", 
-+            tfile->filename, dcdframes);
-+    mprintf("Warning:\tactual number of frames is %i. Only reading %i frames.\n",
-+            nframes, nframes);
-+    dcdframes = nframes;
-+  }
-+
-   closeTraj();
-   return dcdframes;
- }
-diff --git a/AmberTools/src/cpptraj/src/TrajectoryFile.cpp b/AmberTools/src/cpptraj/src/TrajectoryFile.cpp
-index e51b442..1fb8d14 100644
---- a/AmberTools/src/cpptraj/src/TrajectoryFile.cpp
-+++ b/AmberTools/src/cpptraj/src/TrajectoryFile.cpp
-@@ -635,6 +635,7 @@ FileFormat TrajectoryFile::getFmtFromArg(ArgList *argIn, FileFormat def) {
-   else if ( argIn->hasKey("restartnc")) writeFormat=AMBERRESTARTNC;
-   else if ( argIn->hasKey("mol2")     ) writeFormat=MOL2FILE;
-   else if ( argIn->hasKey("dcd")      ) writeFormat=CHARMMDCD;
-+  else if ( argIn->hasKey("charmm")   ) writeFormat=CHARMMDCD;
-   return writeFormat;
- }
- 
-diff --git a/AmberTools/src/cpptraj/src/cpptrajdepend b/AmberTools/src/cpptraj/src/cpptrajdepend
-index c8a9751..27016ab 100644
---- a/AmberTools/src/cpptraj/src/cpptrajdepend
-+++ b/AmberTools/src/cpptraj/src/cpptrajdepend
-@@ -38,13 +38,14 @@ Action_Center.o : Action_Center.cpp Action.h Action_Center.h AmberParm.h ArgList
- FileIO_Bzip2.o : FileIO_Bzip2.cpp CpptrajStdio.h FileIO.h FileIO_Bzip2.h
- Action_Hbond.o : Action_Hbond.cpp Action.h Action_Hbond.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h Constants.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
- DataSet_integer.o : DataSet_integer.cpp CharBuffer.h CpptrajStdio.h DataSet.h DataSet_integer.h MpiRoutines.h
--Action_Image.o : Action_Image.cpp Action.h Action_Image.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DistRoutines.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
-+Action_Image.o : Action_Image.cpp Action.h Action_Image.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
- Action_Surf.o : Action_Surf.cpp Action.h Action_Surf.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h Constants.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
- Action_Radgyr.o : Action_Radgyr.cpp Action.h Action_Radgyr.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
- Action_Mask.o : Action_Mask.cpp Action.h Action_Mask.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h ProgressBar.h Range.h TrajectoryFile.h TrajectoryIO.h
- Action_Closest.o : Action_Closest.cpp Action.h Action_Closest.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFile.h ParmFileList.h
- NetcdfRoutines.o : NetcdfRoutines.cpp CpptrajStdio.h NetcdfRoutines.h
- CpptrajStdio.o : CpptrajStdio.cpp MpiRoutines.h
-+Action_AutoImage.o : Action_AutoImage.cpp Action.h Action_AutoImage.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DistRoutines.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h
- Mol2FileRoutines.o : Mol2FileRoutines.cpp CharBuffer.h CpptrajFile.h CpptrajStdio.h FileIO.h FileRoutines.h Mol2FileRoutines.h Name.h
- Action_NAstruct.o : Action_NAstruct.cpp Action.h Action_NAstruct.h AmberParm.h ArgList.h AtomMask.h AxisType.h Bonds.h BoxType.h CharBuffer.h Constants.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h DistRoutines.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h Range.h vectormath.h
- DistRoutines.o : DistRoutines.cpp Constants.h DistRoutines.h
-@@ -80,7 +81,7 @@ Action_Jcoupling.o : Action_Jcoupling.cpp Action.h Action_Jcoupling.h AmberParm.
- TriangleMatrix.o : TriangleMatrix.cpp CpptrajStdio.h TriangleMatrix.h
- Action_Clustering.o : Action_Clustering.cpp Action.h Action_Clustering.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h ClusterList.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h ProgressBar.h Range.h TrajectoryFile.h TrajectoryIO.h TriangleMatrix.h
- ClusterList.o : ClusterList.cpp CharBuffer.h ClusterList.h CpptrajFile.h CpptrajStdio.h FileIO.h FileRoutines.h TriangleMatrix.h
--Traj_CharmmDcd.o : Traj_CharmmDcd.cpp AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h FileIO.h FileRoutines.h Name.h Traj_CharmmDcd.h TrajectoryIO.h
-+Traj_CharmmDcd.o : Traj_CharmmDcd.cpp AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h Constants.h CpptrajFile.h CpptrajStdio.h FileIO.h FileRoutines.h Name.h Traj_CharmmDcd.h TrajectoryIO.h
- Bonds.o : Bonds.cpp Bonds.h CpptrajStdio.h Name.h
- FileRoutines.o : FileRoutines.cpp FileRoutines.h
- Action_Pairwise.o : Action_Pairwise.cpp Action.h Action_Pairwise.h AmberParm.h ArgList.h AtomMask.h Bonds.h BoxType.h CharBuffer.h CpptrajFile.h CpptrajStdio.h DataFile.h DataFileList.h DataSet.h DataSetList.h FileIO.h FileRoutines.h Frame.h FrameList.h Name.h ParmFileList.h ProgressBar.h Range.h TrajectoryFile.h TrajectoryIO.h vectormath.h
-diff --git a/AmberTools/src/cpptraj/src/cpptrajfiles b/AmberTools/src/cpptraj/src/cpptrajfiles
-index f7ecc50..9c05282 100644
---- a/AmberTools/src/cpptraj/src/cpptrajfiles
-+++ b/AmberTools/src/cpptraj/src/cpptrajfiles
-@@ -10,7 +10,7 @@ SOURCE=main.cpp AmberParm.cpp \
-        Action_DSSP.cpp DataSet_string.cpp Action_Center.cpp FileIO_Bzip2.cpp \
-        Action_Hbond.cpp DataSet_integer.cpp Action_Image.cpp Action_Surf.cpp \
-        Action_Radgyr.cpp Action_Mask.cpp Action_Closest.cpp \
--       NetcdfRoutines.cpp CpptrajStdio.cpp \
-+       NetcdfRoutines.cpp CpptrajStdio.cpp Action_AutoImage.cpp \
-        Mol2FileRoutines.cpp Action_NAstruct.cpp DistRoutines.cpp AxisType.cpp \
-        TorsionRoutines.cpp Action_Pucker.cpp Range.cpp Action_Outtraj.cpp \
-        Action_Rms2d.cpp ProgressBar.cpp TrajectoryIO.cpp \
-@@ -42,7 +42,7 @@ OBJECTS=main.o AmberParm.o \
-         Action_DSSP.o DataSet_string.o Action_Center.o FileIO_Bzip2.o \
-         Action_Hbond.o DataSet_integer.o Action_Image.o Action_Surf.o \
-         Action_Radgyr.o Action_Mask.o Action_Closest.o \
--        NetcdfRoutines.o CpptrajStdio.o \
-+        NetcdfRoutines.o CpptrajStdio.o Action_AutoImage.o \
-         Mol2FileRoutines.o Action_NAstruct.o DistRoutines.o AxisType.o \
-         TorsionRoutines.o Action_Pucker.o Range.o Action_Outtraj.o \
-         Action_Rms2d.o ProgressBar.o TrajectoryIO.o \
-@@ -74,7 +74,7 @@ HEADERS=AmberParm.h \
-         Action_DSSP.h DataSet_string.h Action_Center.h FileIO_Bzip2.h \
-         Action_Hbond.h DataSet_integer.h Action_Image.h Action_Surf.h \
-         Action_Radgyr.h Action_Mask.h Action_Closest.h \
--        NetcdfRoutines.h CpptrajStdio.h \
-+        NetcdfRoutines.h CpptrajStdio.h Action_AutoImage.h \
-         Mol2FileRoutines.h Action_NAstruct.h DistRoutines.h AxisType.h \
-         TorsionRoutines.h Action_Pucker.h Range.h Action_Outtraj.h \
-         Action_Rms2d.h ProgressBar.h TrajectoryIO.h \
-diff --git a/AmberTools/src/cpptraj/src/main.cpp b/AmberTools/src/cpptraj/src/main.cpp
-index 23f290e..4fc0434 100644
---- a/AmberTools/src/cpptraj/src/main.cpp
-+++ b/AmberTools/src/cpptraj/src/main.cpp
-@@ -9,7 +9,7 @@
- #include <cstdio>
- #include <cstdlib> // atoi
- #ifndef CPPTRAJ_VERSION_STRING
--#define CPPTRAJ_VERSION_STRING "V12.1"
-+#define CPPTRAJ_VERSION_STRING "V12.4"
- #define CPPTRAJ_INTERNAL_VERSION "V2.4.7b"
- #endif
- 
-diff --git a/AmberTools/src/mmpbsa_py/MMPBSA_mods/amber_outputs.py b/AmberTools/src/mmpbsa_py/MMPBSA_mods/amber_outputs.py
-index b01b891..0349ba9 100644
---- a/AmberTools/src/mmpbsa_py/MMPBSA_mods/amber_outputs.py
-+++ b/AmberTools/src/mmpbsa_py/MMPBSA_mods/amber_outputs.py
-@@ -1152,7 +1152,7 @@ class BindingStatistics(object):
-       classes and returns the average and standard deviation of that diff.
-       """
-       if len(self.data[key1]) != len(other.data[key2]):
--         return (self.data[key1].avg() - self.data[key2].avg(),
-+         return (self.data[key1].avg() - other.data[key2].avg(),
-                  sqrt(self.data[key1].stdev()**2 + other.data[key2].stdev()**2))
-       
-       mydiff = self.data[key1] - other.data[key2]
-diff --git a/AmberTools/src/mmpbsa_py/MMPBSA_mods/calculation.py b/AmberTools/src/mmpbsa_py/MMPBSA_mods/calculation.py
-index dd010e7..6a2cd98 100644
---- a/AmberTools/src/mmpbsa_py/MMPBSA_mods/calculation.py
-+++ b/AmberTools/src/mmpbsa_py/MMPBSA_mods/calculation.py
-@@ -104,7 +104,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
- 
-       if not stability:
-          # Don't re-run the receptor if we don't have to
--         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop:
-+         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in receptor -- using unmutated files'
-             shutil.copy('%sreceptor_gb.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -127,7 +128,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-             calc.Setup()
-             calc.Run()
- 
--         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop:
-+         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in ligand -- using unmutated files'
-             shutil.copy('%sligand_gb.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -166,15 +168,16 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
- 
-       print '  calculating complex contribution...'
- 
--      calc = EnergyCalculation(progs['pb'], parmsystem.complex_prmtop,
-+      calc = PBEnergyCalculation(progs['pb'], parmsystem.complex_prmtop,
-                    incrd, '%scomplex.%s.%d' % (prefix, trj_sfx, rank), mdin, 
-                    '%scomplex_pb.mdout.%d' % (prefix, rank), 
-                    '_MMPBSA_restrt.%d' % rank)
-       calc.Setup()
--      calc.Run(stdout=os.devnull)
-+      calc.Run()
- 
-       if not stability:
--         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop:
-+         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in receptor -- using unmutated files'
-             shutil.copy('%sreceptor_pb.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -188,14 +191,15 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-             if 'mmpbsa_py_energy' in progs['pb']: incrd = '%sreceptor.pdb' % prefix
-             else: incrd = '%sdummyreceptor.inpcrd' % prefix
-    
--            calc = EnergyCalculation(progs['pb'], parmsystem.receptor_prmtop,
-+            calc = PBEnergyCalculation(progs['pb'], parmsystem.receptor_prmtop,
-                      incrd, '%sreceptor.%s.%d' % (prefix, trj_sfx, rank), mdin,
-                      '%sreceptor_pb.mdout.%d' % (prefix, rank),
-                      '_MMPBSA_restrt.%d' % rank)
-             calc.Setup()
--            calc.Run(stdout=os.devnull)
-+            calc.Run()
- 
--         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop:
-+         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in ligand -- using unmutated files'
-             shutil.copy('%sligand_pb.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -207,12 +211,12 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-             if 'mmpbsa_py_energy' in progs['pb']: incrd = '%sligand.pdb' % prefix
-             else: incrd = '%sdummyligand.inpcrd' % prefix
-    
--            calc = EnergyCalculation(progs['pb'], parmsystem.ligand_prmtop,
-+            calc = PBEnergyCalculation(progs['pb'], parmsystem.ligand_prmtop,
-                      incrd, '%sligand.%s.%d' % (prefix, trj_sfx, rank), mdin,
-                      '%sligand_pb.mdout.%d' % (prefix, rank),
-                      '_MMPBSA_restrt.%d' % rank)
-             calc.Setup()
--            calc.Run(stdout=os.devnull)
-+            calc.Run()
- 
-       MMPBSA_Timer.StopTimer('pb')
- 
-@@ -232,7 +236,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-       calc.Run()
- 
-       if not stability:
--         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop:
-+         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in receptor -- using unmutated files'
-             shutil.copy('%sreceptor_rism.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -246,7 +251,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-             calc.Setup()
-             calc.Run()
-                
--         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop:
-+         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in ligand -- using unmutated files'
-             shutil.copy('%sligand_rism.mdout.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -278,7 +284,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-       calc.Run()
- 
-       if not stability:
--         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop:
-+         if mutant and FILES.receptor_prmtop == FILES.mutant_receptor_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in receptor -- using unmutated files'
-             shutil.copy('%sreceptor_nm.out.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -291,7 +298,8 @@ def run_calculations(FILES, INPUT, rank, MMPBSA_Timer, extern_progs, prefix,
-             calc.Setup()
-             calc.Run()
- 
--         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop:
-+         if mutant and FILES.ligand_prmtop == FILES.mutant_ligand_prmtop \
-+                   and not INPUT['mutant_only']:
-             print '  no mutation found in ligand -- using unmutated files'
-             shutil.copy('%sligand_nm.out.%d' % (
-                         prefix[:prefix.index('mutant')], rank), 
-@@ -605,3 +613,55 @@ class QuasiHarmCalc(Calculation):
-       Calculation.Run(self, stdout=self.output)
- 
- #+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
-+
-+class PBEnergyCalculation(EnergyCalculation):
-+   """
-+   Specially handle the PB calculations to extract warnings and errors PBSA
-+   prints to stdout and redirect them to the user
-+   """
-+   def Run(self, stderr=sys.stderr):
-+      """ Runs the program. All command-line arguments must be set before 
-+          calling this method. Command-line arguments should be set in Setup()
-+      """
-+      import re
-+      from subprocess import Popen, PIPE
-+
-+      # If this has not been set up yet
-+      # then raise a stink
-+      if not self.calc_setup:
-+         raise CalcError('Cannot run a calculation without calling its' +
-+                        ' its Setup() function!') 
-+
-+      errorre = re.compile('(pb (?:bomb)|(?:warning))', re.I)
-+      # Here, make sure that we could pass a file *OR* a string as stderr.
-+      if type(stderr).__name__ == 'str':
-+         stderr_is_string = True
-+         process_stderr = open(stderr, 'w', 0)
-+      else:
-+         stderr_is_string = False
-+         process_stderr = stderr
-+
-+      # The Setup() method sets the command-line arguments and makes sure that
-+      # all of the CL arguments are set. Now all we have to do is start the 
-+      # process and monitor it for success.
-+
-+      # Popen can only take strings as command-line arguments, so convert 
-+      # everything to a string here
-+      for i in range(len(self.command_args)):
-+         self.command_args[i] = str(self.command_args[i])
-+
-+      process = Popen(self.command_args, stdin=None, stdout=PIPE,
-+                      stderr=process_stderr)
-+
-+      out, err = process.communicate('')
-+      calc_failed = bool(process.wait())
-+
-+      if stderr_is_string: process_stderr.close()
-+
-+      if calc_failed:
-+         error_list = [s.strip() for s in out.split('\n') 
-+                                       if errorre.match(s.strip())]
-+         raise CalcError('%s failed with prmtop %s!\n\t' % (self.program,
-+                         self.prmtop) + '\n\t'.join(error_list) + '\n')
-+
-+#+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
-diff --git a/AmberTools/src/parmed/ParmedTools/ParmedActions.py b/AmberTools/src/parmed/ParmedTools/ParmedActions.py
-index 4dd905f..4ea4a52 100644
---- a/AmberTools/src/parmed/ParmedTools/ParmedActions.py
-+++ b/AmberTools/src/parmed/ParmedTools/ParmedActions.py
-@@ -604,16 +604,15 @@ class changeljsingletype(Action):
-       from math import sqrt
-       from ParmedTools.exceptions import LJ_TypeError
-       # If this is an empty mask do nothing
--      if not self.orig_radius: return
-+      if self.orig_radius is None: return
-       # Make sure we've only selected a single atom type with our mask
-       attype = None
--      iter = 0
--      for sel in self.mask.Selection():
-+      for i, sel in enumerate(self.mask.Selection()):
-          if sel == 1:
--            if not attype:
--               attype = self.parm.parm_data['ATOM_TYPE_INDEX'][iter]
-+            if attype is None:
-+               attype = self.parm.parm_data['ATOM_TYPE_INDEX'][i]
-             else:
--               if attype != self.parm.parm_data['ATOM_TYPE_INDEX'][iter]:
-+               if attype != self.parm.parm_data['ATOM_TYPE_INDEX'][i]:
-                   raise LJ_TypeError('changeLJSingleType: ' +
-                           'Selection mask has multiple atom types!')
-       # Fill the Lennard-Jones radius and depth arrays to make sure they're
-@@ -631,10 +630,6 @@ class changeljsingletype(Action):
-          bcoef = 2 * wij * rij ** 6
-          self.parm.parm_data['LENNARD_JONES_ACOEF'][lj_index] = acoef
-          self.parm.parm_data['LENNARD_JONES_BCOEF'][lj_index] = bcoef
--         lj_index = self.parm.parm_data['NONBONDED_PARM_INDEX'][
--            self.parm.ptr('ntypes') * (attype-1) + i] - 1
--         self.parm.parm_data['LENNARD_JONES_ACOEF'][lj_index] = acoef
--         self.parm.parm_data['LENNARD_JONES_BCOEF'][lj_index] = bcoef
- 
- #+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
- 
-diff --git a/AmberTools/src/pbsa/gen_dx_file.F90 b/AmberTools/src/pbsa/gen_dx_file.F90
-index 475b6ef..d50e453 100644
---- a/AmberTools/src/pbsa/gen_dx_file.F90
-+++ b/AmberTools/src/pbsa/gen_dx_file.F90
-@@ -37,6 +37,7 @@ subroutine gen_dx_file(xm,ym,zm,h,gox,goy,goz,voldata,filename,fn,dataname)
-                         end if
-                     end do
-                 end do; end do
-+                if (.not.(MOD(cnt,3).eq. 0) ) write(fn,*) ''
-                 write(fn,*) 'attribute "dep" string "positions"'
-                 write(fn,*) 'object "',dataname,'" class field'
-                 write(fn,*) 'component "positions" value 1'
-diff --git a/AmberTools/src/pbsa/pb_force.F90 b/AmberTools/src/pbsa/pb_force.F90
-index 37337bd..52f1edf 100644
---- a/AmberTools/src/pbsa/pb_force.F90
-+++ b/AmberTools/src/pbsa/pb_force.F90
-@@ -1399,7 +1399,7 @@ subroutine pb_fdfrc( pbverbose,pbprint,pbgrid,ifcap,ipb,imin,natom,atmlast,npdec
-                close(64)
-             elseif ( phiform == 2 ) then
-             !write dx format phi
--               call gen_dx_file(xm,ym,zm,h,gox,goy,goz,phi(1:xmymzm),&
-+               call gen_dx_file(xm,ym,zm,h,gox,goy,goz,frcfac*phi(1:xmymzm),&
-                            phifilename,phifilenum,phidataname)
- !                write(6,*) 'writing potential map in dx format'
- !                open(67,file='pbsa_phi.dx')
-diff --git a/AmberTools/src/sqm/constants.F90 b/AmberTools/src/sqm/constants.F90
-index 590cc71..c19fd06 100644
---- a/AmberTools/src/sqm/constants.F90
-+++ b/AmberTools/src/sqm/constants.F90
-@@ -84,18 +84,23 @@ module constants
-   !------------------------------------------------------------
-   !     THE ARRAY FC(I) CONTAINS THE FACTORIALS OF (I-1).
- 
--  _REAL_, parameter :: FC(1:17) =&
--       (/ 1.0D0,1.0D0, 2.0D0, 6.0D0, 24.0D0, 120.0D0, 720.0D0, 5040.0D0, &
--          40320.0D0, 362880.0D0, 3628800.0D0, 39916800.0D0,              &
--          4.790016D+08, 6.2270208D+09, 8.71782912D+10,                   &
--          1.307674368D+12, 2.092278989D+13 /)   
-+  _REAL_, parameter :: FC(1:25) =&
-+       (/ 1.0D0,1.0D0, 2.0D0, 6.0D0, 24.0D0, &
-+          120.0D0, 720.0D0, 5040.0D0, 40320.0D0, 362880.0D0, &
-+          3628800.0D0, 39916800.0D0, 4.790016D+08, 6.2270208D+09, 8.71782912D+10, &
-+          1.307674368D+12, 2.092278989D+13, 3.55687428096D+14, 6.402373705728D+15, 1.21645100408832D+17, &
-+          2.43290200817664D+18, 5.109094217170944D+19, 1.12400072777760768D+21, 2.585201673888497664D+22, &
-+                  6.2044840173323943936D+23 /)
-   
--  _REAL_, parameter :: logFC(1:17) = (/ 0.0D0, 0.0D0, 0.6931471805599D0,       &
-+  _REAL_, parameter :: logFC(1:25) = (/ 0.0D0, 0.0D0, 0.6931471805599D0,       &
-        &            1.7917594692281D0,  3.1780538303479D0,  4.7874917427820D0, &
-        &            6.5792512120101D0,  8.5251613610654D0, 10.6046029027453D0, &
-        &           12.8018274800815D0, 15.1044125730755D0, 17.5023078458739D0, &
-        &           19.9872144956619D0, 22.5521638531234D0, 25.1912211827387D0, &
--       &           27.8992713838409D0, 30.6718601061763D0 /)
-+       &           27.8992713838409D0, 30.6718601061763D0, 33.5050734501369D0, &
-+                   36.3954452080331D0, 39.3398841871995D0, 42.3356164607535D0, &
-+                   45.3801388984769D0, 48.4711813518352D0, 51.6066755677644D0, &
-+                   54.7847293981123D0 /)
- 
-   !     DEFINE C COEFFICIENTS FOR ASSOCIATE LEGENDRE POLYNOMIALS.         
-   _REAL_, parameter::CC(1:21,1:3) = reshape ( (/   &      
-diff --git a/AmberTools/src/sqm/depend b/AmberTools/src/sqm/depend
-index 357ef59..0d3db38 100644
---- a/AmberTools/src/sqm/depend
-+++ b/AmberTools/src/sqm/depend
-@@ -599,7 +599,8 @@ qm2_h1elec_d.o: \
-                     rotation.o\
-                     elementOrbitalIndex.o\
-                     slater_overlap.o\
--                    qmmm_module.o
-+                    qmmm_module.o\
-+                    utilitiesModule.o
- 
- 
- qm2_h1elec_d.o:   qm2_h1elec_d.F90
-@@ -668,7 +669,8 @@ qm2_parameters.o: \
-                     elementOrbitalIndex.o\
-                     qmmm_qmtheorymodule.o\
-                     parameterReader.o\
--                    qmmm_module.o
-+                    qmmm_module.o\
-+                    utilitiesModule.o
- 
- 
- qm2_parameters.o:   qm2_parameters.F90
-@@ -679,7 +681,8 @@ qm2_params_module.o: \
-                     ../include/assert.fh\
-                     ../include/dprec.fh\
-                     elementOrbitalIndex.o\
--                    qmmm_qmtheorymodule.o
-+                    qmmm_qmtheorymodule.o\
-+                    constants.o
- 
- 
- qm2_params_module.o:   qm2_params_module.F90
-diff --git a/AmberTools/src/sqm/qm2_parameters.F90 b/AmberTools/src/sqm/qm2_parameters.F90
-index 9985f1f..e762063 100644
---- a/AmberTools/src/sqm/qm2_parameters.F90
-+++ b/AmberTools/src/sqm/qm2_parameters.F90
-@@ -263,6 +263,8 @@ if (currentTheory%MNDOD) then
-   core_chg( 15) = 5; natomic_orbs( 15) = 9; heat_of_form( 15) = 75.570D0 !P 
-   core_chg( 16) = 6; natomic_orbs( 16) = 9; heat_of_form( 16) = 66.400D0 !S
-   core_chg( 17) = 7; natomic_orbs( 17) = 9; heat_of_form( 17) = 28.990D0 !Cl  
-+  core_chg( 35) = 7; natomic_orbs( 35) = 9; heat_of_form( 35) = 26.740D0 !Br
-+  core_chg( 53) = 7; natomic_orbs( 53) = 9; heat_of_form( 53) = 25.517D0 !I
- end if
- 
- if (currentTheory%AM1D) then 
-diff --git a/AmberTools/test/mmpbsa_py/04_Per_Residue_Decomp/FINAL_RESULTS_MMPBSA.dat.save b/AmberTools/test/mmpbsa_py/04_Per_Residue_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-index 0390673..f9c1daf 100644
---- a/AmberTools/test/mmpbsa_py/04_Per_Residue_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-+++ b/AmberTools/test/mmpbsa_py/04_Per_Residue_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-@@ -1,11 +1,11 @@
--| Run on Fri Oct 21 16:59:53 2011
-+| Run on Thu Aug 23 19:08:46 2012
- |
- |Input file:
- |--------------------------------------------------------------
- |MMPBSA input file for running per-residue decomp
- |&general
- |   startframe=1, endframe=2, interval=1,
--|   keep_files=2, debug_printlevel=2
-+|   keep_files=1, debug_printlevel=2
- |/
- |&gb
- |   igb=5, saltcon=0.1
-@@ -14,7 +14,7 @@
- |   idecomp=1, print_res='1-10; 200-241', csv_format=0,
- |/
- |--------------------------------------------------------------
--|MMPBSA.py Version=3.0
-+|MMPBSA.py Version=12.0
- |Solvated complex topology file:  ../EstRAL_Files/sol.top
- |Complex topology file:           ../EstRAL_Files/com.top
- |Receptor topology file:          ../EstRAL_Files/rec.top
-@@ -38,13 +38,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -2027.4585                6.6828              4.7254
- EEL                     -17102.0128               39.7611             28.1154
--EGB                      -3036.0661               15.1517             10.7138
--ESURF                       92.0643                0.2456              0.1737
-+EGB                      -3036.2753               15.1544             10.7158
-+ESURF                       92.0404                0.2552              0.1805
- 
- G gas                   -19129.4713               46.4439             32.8408
--G solv                   -2944.0018               15.3973             10.8875
-+G solv                   -2944.2348               15.4096             10.8963
- 
--TOTAL                   -22073.4731               31.0467             21.9533
-+TOTAL                   -22073.7061               31.0343             21.9445
- 
- 
- Receptor:
-@@ -52,13 +52,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -1963.0469                6.3796              4.5110
- EEL                     -17062.3941               41.4017             29.2755
--EGB                      -3045.5263               17.9328             12.6804
--ESURF                       94.5901                0.3006              0.2125
-+EGB                      -3045.7452               17.9344             12.6815
-+ESURF                       94.5395                0.3071              0.2171
- 
- G gas                   -19025.4410               47.7813             33.7865
--G solv                   -2950.9362               18.2334             12.8929
-+G solv                   -2951.2056               18.2415             12.8987
- 
--TOTAL                   -21976.3773               29.5480             20.8936
-+TOTAL                   -21976.6467               29.5398             20.8878
- 
- 
- Ligand:
-@@ -66,13 +66,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                     -2.1842                0.9276              0.6559
- EEL                         -5.8905                0.2643              0.1869
--EGB                        -28.9823                0.3972              0.2809
--ESURF                        5.5752                0.0080              0.0057
-+EGB                        -28.9847                0.3972              0.2809
-+ESURF                        5.5941                0.0255              0.0181
- 
- G gas                       -8.0747                1.1919              0.8428
--G solv                     -23.4071                0.4052              0.2865
-+G solv                     -23.3905                0.4228              0.2989
- 
--TOTAL                      -31.4819                1.5971              1.1293
-+TOTAL                      -31.4653                1.6146              1.1417
- 
- 
- Differences (Complex - Receptor - Ligand):
-@@ -80,13 +80,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                    -62.2274                1.2308              0.8703
- EEL                        -33.7281                1.3763              0.9732
--EGB                         38.4425                3.1784              2.2474
--ESURF                       -8.1010                0.0630              0.0445
-+EGB                         38.4546                3.1772              2.2466
-+ESURF                       -8.0932                0.0774              0.0547
- 
- DELTA G gas                -95.9555                0.1455              0.1029
--DELTA G solv                30.3415                3.2413              2.2919
-+DELTA G solv                30.3614                3.2545              2.3013
- 
--DELTA TOTAL                -65.6140                3.0958              2.1890
-+DELTA TOTAL                -65.5942                3.1090              2.1984
- 
- 
- -------------------------------------------------------------------------------
-diff --git a/AmberTools/test/mmpbsa_py/05_Pairwise_Decomp/FINAL_RESULTS_MMPBSA.dat.save b/AmberTools/test/mmpbsa_py/05_Pairwise_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-index f7cbe88..2135ffe 100644
---- a/AmberTools/test/mmpbsa_py/05_Pairwise_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-+++ b/AmberTools/test/mmpbsa_py/05_Pairwise_Decomp/FINAL_RESULTS_MMPBSA.dat.save
-@@ -1,11 +1,11 @@
--| Run on Fri Oct 21 17:35:19 2011
-+| Run on Thu Aug 23 19:09:35 2012
- |
- |Input file:
- |--------------------------------------------------------------
- |MMPBSA input file for running per-residue decomp
- |&general
- |   startframe=1, endframe=2, interval=1,
--|   keep_files=2, debug_printlevel=2,
-+|   keep_files=0, debug_printlevel=2,
- |/
- |&gb
- |   igb=5, saltcon=0.1
-@@ -15,7 +15,7 @@
- |   csv_format=0,
- |/
- |--------------------------------------------------------------
--|MMPBSA.py Version=3.0
-+|MMPBSA.py Version=12.0
- |Solvated complex topology file:  ../EstRAL_Files/sol.top
- |Complex topology file:           ../EstRAL_Files/com.top
- |Receptor topology file:          ../EstRAL_Files/rec.top
-@@ -39,13 +39,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -2027.4585                6.6828              4.7254
- EEL                     -17102.0128               39.7611             28.1154
--EGB                      -3036.0661               15.1517             10.7138
--ESURF                       92.0643                0.2456              0.1737
-+EGB                      -3036.2753               15.1544             10.7158
-+ESURF                       92.0404                0.2552              0.1805
- 
- G gas                   -19129.4713               46.4439             32.8408
--G solv                   -2944.0018               15.3973             10.8875
-+G solv                   -2944.2348               15.4096             10.8963
- 
--TOTAL                   -22073.4731               31.0467             21.9533
-+TOTAL                   -22073.7061               31.0343             21.9445
- 
- 
- Receptor:
-@@ -53,13 +53,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -1963.0469                6.3796              4.5110
- EEL                     -17062.3941               41.4017             29.2755
--EGB                      -3045.5263               17.9328             12.6804
--ESURF                       94.5901                0.3006              0.2125
-+EGB                      -3045.7452               17.9344             12.6815
-+ESURF                       94.5395                0.3071              0.2171
- 
- G gas                   -19025.4410               47.7813             33.7865
--G solv                   -2950.9362               18.2334             12.8929
-+G solv                   -2951.2056               18.2415             12.8987
- 
--TOTAL                   -21976.3773               29.5480             20.8936
-+TOTAL                   -21976.6467               29.5398             20.8878
- 
- 
- Ligand:
-@@ -67,13 +67,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                     -2.1842                0.9276              0.6559
- EEL                         -5.8905                0.2643              0.1869
--EGB                        -28.9823                0.3972              0.2809
--ESURF                        5.5752                0.0080              0.0057
-+EGB                        -28.9847                0.3972              0.2809
-+ESURF                        5.5941                0.0255              0.0181
- 
- G gas                       -8.0747                1.1919              0.8428
--G solv                     -23.4071                0.4052              0.2865
-+G solv                     -23.3905                0.4228              0.2989
- 
--TOTAL                      -31.4819                1.5971              1.1293
-+TOTAL                      -31.4653                1.6146              1.1417
- 
- 
- Differences (Complex - Receptor - Ligand):
-@@ -81,13 +81,13 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                    -62.2274                1.2308              0.8703
- EEL                        -33.7281                1.3763              0.9732
--EGB                         38.4425                3.1784              2.2474
--ESURF                       -8.1010                0.0630              0.0445
-+EGB                         38.4546                3.1772              2.2466
-+ESURF                       -8.0932                0.0774              0.0547
- 
- DELTA G gas                -95.9555                0.1455              0.1029
--DELTA G solv                30.3415                3.2413              2.2919
-+DELTA G solv                30.3614                3.2545              2.3013
- 
--DELTA TOTAL                -65.6140                3.0958              2.1890
-+DELTA TOTAL                -65.5942                3.1090              2.1984
- 
- 
- -------------------------------------------------------------------------------
-diff --git a/AmberTools/test/mmpbsa_py/10_QM_MMGBSA/FINAL_RESULTS_MMPBSA.dat.save b/AmberTools/test/mmpbsa_py/10_QM_MMGBSA/FINAL_RESULTS_MMPBSA.dat.save
-index 1c6672d..4dc52b5 100644
---- a/AmberTools/test/mmpbsa_py/10_QM_MMGBSA/FINAL_RESULTS_MMPBSA.dat.save
-+++ b/AmberTools/test/mmpbsa_py/10_QM_MMGBSA/FINAL_RESULTS_MMPBSA.dat.save
-@@ -1,4 +1,4 @@
--| Run on Sun Feb 19 11:48:15 2012
-+| Run on Thu Aug 23 19:12:17 2012
- |
- |Input file:
- |--------------------------------------------------------------
-@@ -13,7 +13,7 @@
- |   qm_theory='PM3',
- |/
- |--------------------------------------------------------------
--|MMPBSA.py Version=3.1
-+|MMPBSA.py Version=12.0
- |Solvated complex topology file:  ../EstRAL_Files/sol.top
- |Complex topology file:           ../EstRAL_Files/com.top
- |Receptor topology file:          ../EstRAL_Files/rec.top
-@@ -38,14 +38,14 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -2025.2744                7.6103              5.3813
- EEL                     -17062.4395               41.4020             29.2756
--EGB                      -3038.1307               14.7141             10.4045
-+EGB                      -3038.3396               14.7163             10.4060
- ESURF                       96.5366                0.2385              0.1686
--ESCF                       -21.6928                3.7699              2.6658
-+ESCF                       -21.6939                3.7699              2.6657
- 
- G gas                   -19087.7139               49.0123             34.6570
--G solv                   -2941.5940               14.4757             10.2358
-+G solv                   -2941.8030               14.4778             10.2374
- 
--TOTAL                   -22051.0007               30.7667             21.7554
-+TOTAL                   -22051.2107               30.7647             21.7539
- 
- 
- Receptor:
-@@ -53,26 +53,26 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                  -1963.0469                6.3796              4.5110
- EEL                     -17062.3941               41.4017             29.2755
--EGB                      -3045.5263               17.9328             12.6804
-+EGB                      -3045.7452               17.9344             12.6815
- ESURF                      100.5546                0.3074              0.2173
- 
- G gas                   -19025.4410               47.7813             33.7865
--G solv                   -2944.9718               17.6255             12.4631
-+G solv                   -2945.1907               17.6270             12.4642
- 
--TOTAL                   -21970.4127               30.1558             21.3234
-+TOTAL                   -21970.6316               30.1543             21.3223
- 
- 
- Ligand:
- Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
--EGB                        -24.0340                0.8659              0.6123
-+EGB                        -24.0371                0.8661              0.6124
- ESURF                        4.4275                0.0229              0.0162
--ESCF                         6.8997                1.2609              0.8916
-+ESCF                         6.9011                1.2609              0.8916
- 
- G gas                        0.0000                0.0000              0.0000
--G solv                     -19.6065                0.8889              0.6285
-+G solv                     -19.6096                0.8891              0.6287
- 
--TOTAL                      -12.7069                2.1498              1.5201
-+TOTAL                      -12.7085                2.1499              1.5202
- 
- 
- Differences (Complex - Receptor - Ligand):
-@@ -80,14 +80,14 @@ Energy Component            Average              Std. Dev.   Std. Err. of Mean
- -------------------------------------------------------------------------------
- VDWAALS                    -62.2274                1.2308              0.8703
- EEL                         -0.0454                0.0003              0.0002
--EGB                         31.4297                4.0846              2.8882
-+EGB                         31.4427                4.0842              2.8880
- ESURF                       -8.4454                0.0459              0.0325
--ESCF                       -28.5925                2.5090              1.7741
-+ESCF                       -28.5950                2.5090              1.7741
- 
- DELTA G gas                -62.2728                1.2310              0.8705
--DELTA G solv                22.9843                4.0386              2.8558
-+DELTA G solv                22.9973                4.0383              2.8555
- 
--DELTA TOTAL                -67.8811                2.7607              1.9521
-+DELTA TOTAL                -67.8705                2.7603              1.9519
- 
- 
- -------------------------------------------------------------------------------
-diff --git a/AmberTools/test/parmed/normal_prmtop/final.prmtop.save b/AmberTools/test/parmed/normal_prmtop/final.prmtop.save
-index a7e4428..3ce70b7 100644
---- a/AmberTools/test/parmed/normal_prmtop/final.prmtop.save
-+++ b/AmberTools/test/parmed/normal_prmtop/final.prmtop.save
-@@ -1,4 +1,4 @@
--%VERSION  VERSION_STAMP = V0001.000  DATE = 02/28/12  13:10:17
-+%VERSION  VERSION_STAMP = V0001.000  DATE = 07/08/12  15:11:06
- %FLAG TITLE
- %FORMAT(20a4)
- 
-@@ -1245,63 +1245,63 @@ GLU PHE LEU ASP ALA ASN LEU ALA
-   0.00000000E+00  0.00000000E+00
- %FLAG LENNARD_JONES_ACOEF
- %FORMAT(5E16.8)
--  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
--  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
--  6.20665997E+04  5.94667300E+01  6.78771368E+04  8.79040886E+02  3.25969625E+03
--  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04  4.66922514E+04
-+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.96389997E+05  2.56912650E+03
-+  1.04498714E+06  2.01791425E+04  9.14716912E+00  2.27608820E+04  2.01823541E+02
-+  6.20665997E+04  5.94667300E+01  6.79391534E+04  8.79040886E+02  3.25969625E+03
-+  7.44975864E+05  1.40467023E+03  7.92267358E+05  1.45985502E+04  4.66922514E+04
-   5.81803229E+05  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  8.82619071E+05  2.27577561E+03
--  9.24822270E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
--  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
-+  9.25667242E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
-+  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.48433639E+05  1.12780457E+04
-   3.69471530E+04  4.71003287E+05  0.00000000E+00  5.74393458E+05  3.79876399E+05
--  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  4.98586848E+03
-+  8.96776989E+04  1.07193646E+02  9.72595927E+04  1.41077189E+03  4.98586848E+03
-   6.82786631E+04  0.00000000E+00  8.61541883E+04  5.44261042E+04  7.51607703E+03
--  5.46147253E+04  4.90239937E+01  5.98885646E+04  7.50063100E+02  2.82099197E+03
-+  5.46147253E+04  4.90239937E+01  5.99432824E+04  7.50063100E+02  2.82099197E+03
-   4.09427581E+04  0.00000000E+00  5.30987710E+04  3.23283631E+04  4.33325458E+03
--  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
-+  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.19277648E+04  9.55000044E+02
-   3.50301067E+03  4.96707306E+04  0.00000000E+00  6.37148278E+04  3.93690817E+04
-   5.34045360E+03  3.03448006E+03  3.76169105E+03  7.91627154E+04  8.90987508E+01
--  8.59947003E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-+  8.60732702E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-   7.62451550E+04  4.77908183E+04  6.55825601E+03  3.76169105E+03  4.64559155E+03
--  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.09861767E+06  4.93469320E+04
-+  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.10053510E+06  4.93469320E+04
-   1.42791446E+05  1.61587928E+06  0.00000000E+00  1.86068943E+06  1.32911052E+06
-   2.02461849E+05  1.26338489E+05  1.50848032E+05  1.79647996E+05  4.19430400E+06
--  9.96389997E+05  2.56912650E+03  1.04403325E+06  2.27608820E+04  6.79391534E+04
--  7.92267358E+05  0.00000000E+00  9.25667242E+05  6.48433639E+05  9.72595927E+04
--  5.99432824E+04  7.19277648E+04  8.60732702E+04  2.10053510E+06  1.04498714E+06
--  8.82619071E+05  2.27577560E+03  9.24822269E+05  2.01619733E+04  6.01816484E+04
-+  9.44293233E+05  2.12601181E+03  9.96389997E+05  2.01791425E+04  6.20665998E+04
-+  7.44975864E+05  0.00000000E+00  8.82619071E+05  6.06829343E+05  8.96776989E+04
-+  5.46147253E+04  6.58473870E+04  7.91627155E+04  2.01562190E+06  9.44293233E+05
-+  8.82619071E+05  2.27577560E+03  9.25667242E+05  2.01619733E+04  6.01816484E+04
-   7.01803794E+05  0.00000000E+00  8.19971662E+05  5.74393458E+05  8.61541883E+04
--  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  9.25667242E+05
-+  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  2.00000000E+00
-   8.19971662E+05
- %FLAG LENNARD_JONES_BCOEF
- %FORMAT(5E16.8)
--  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.36907417E+02  2.06278363E+01
--  6.75612247E+02  6.45756063E+01  7.57919667E-01  6.13981767E+01  3.56012899E+00
--  1.13252061E+02  1.93248820E+00  1.06076943E+02  7.42992380E+00  1.43076527E+01
--  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01  1.03606917E+02
-+  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.37580700E+02  2.06466831E+01
-+  6.76847370E+02  6.45756063E+01  7.57919667E-01  6.14542738E+01  3.56012899E+00
-+  1.13252061E+02  1.93248820E+00  1.06173862E+02  7.42992380E+00  1.43076527E+01
-+  7.50714425E+02  1.79702257E+01  6.93713186E+02  5.79323581E+01  1.03606917E+02
-   6.99746810E+02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  6.53361429E+02  1.82891803E+01
--  5.99015525E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
--  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
-+  5.99562822E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
-+  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.27292689E+02  5.08951803E+01
-   9.21192136E+01  6.29300710E+02  0.00000000E+00  5.55666448E+02  5.64885984E+02
--  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  1.76949863E+01
-+  1.36131731E+02  2.59456373E+00  1.27035111E+02  9.41257003E+00  1.76949863E+01
-   1.25287818E+02  0.00000000E+00  1.12529845E+02  1.11805549E+02  2.17257828E+01
--  1.05031585E+02  1.73473071E+00  9.85097219E+01  6.78541827E+00  1.31591746E+01
-+  1.05031585E+02  1.73473071E+00  9.85997263E+01  6.78541827E+00  1.31591746E+01
-   9.59185913E+01  0.00000000E+00  8.73413012E+01  8.51921330E+01  1.63092814E+01
--  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
-+  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.08007455E+02  7.65648470E+00
-   1.46638650E+01  1.05648788E+02  0.00000000E+00  9.56748258E+01  9.40124296E+01
-   1.81057616E+01  1.34932874E+01  1.50233639E+01  1.26451907E+02  2.33864085E+00
--  1.18043746E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-+  1.18151598E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-   1.04660679E+02  1.03580945E+02  2.00642027E+01  1.50233639E+01  1.66953734E+01
--  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17824605E+03  1.11203892E+02
-+  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17932256E+03  1.11203892E+02
-   1.89165096E+02  1.21753341E+03  0.00000000E+00  1.04466382E+03  1.10369829E+03
-   2.25248294E+02  1.75916126E+02  1.92224012E+02  2.09772716E+02  2.04800000E+03
--  7.37580700E+02  2.06466831E+01  6.76229527E+02  6.14542738E+01  1.06173862E+02
--  6.93713186E+02  0.00000000E+00  5.99562822E+02  6.27292689E+02  1.27035111E+02
--  9.85997263E+01  1.08007455E+02  1.18151598E+02  1.17932256E+03  6.76847370E+02
--  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372327E+01  9.40505981E+01
-+  8.01323529E+02  2.09604198E+01  7.37580700E+02  6.45756063E+01  1.13252062E+02
-+  7.50714426E+02  0.00000000E+00  6.53361429E+02  6.77220874E+02  1.36131731E+02
-+  1.05031585E+02  1.15327881E+02  1.26451907E+02  1.28923404E+03  8.01323529E+02
-+  6.53361429E+02  1.82891803E+01  5.99562822E+02  5.44372327E+01  9.40505981E+01
-   6.14502846E+02  0.00000000E+00  5.31102864E+02  5.55666449E+02  1.12529845E+02
--  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  5.99562822E+02
-+  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  4.00000000E+00
-   5.31102864E+02
- %FLAG BONDS_INC_HYDROGEN
- %FORMAT(10I8)
-diff --git a/AmberTools/test/parmed/normal_prmtop/prmtop.add_AtNum.save b/AmberTools/test/parmed/normal_prmtop/prmtop.add_AtNum.save
-index a7e4428..3ce70b7 100644
---- a/AmberTools/test/parmed/normal_prmtop/prmtop.add_AtNum.save
-+++ b/AmberTools/test/parmed/normal_prmtop/prmtop.add_AtNum.save
-@@ -1,4 +1,4 @@
--%VERSION  VERSION_STAMP = V0001.000  DATE = 02/28/12  13:10:17
-+%VERSION  VERSION_STAMP = V0001.000  DATE = 07/08/12  15:11:06
- %FLAG TITLE
- %FORMAT(20a4)
- 
-@@ -1245,63 +1245,63 @@ GLU PHE LEU ASP ALA ASN LEU ALA
-   0.00000000E+00  0.00000000E+00
- %FLAG LENNARD_JONES_ACOEF
- %FORMAT(5E16.8)
--  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
--  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
--  6.20665997E+04  5.94667300E+01  6.78771368E+04  8.79040886E+02  3.25969625E+03
--  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04  4.66922514E+04
-+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.96389997E+05  2.56912650E+03
-+  1.04498714E+06  2.01791425E+04  9.14716912E+00  2.27608820E+04  2.01823541E+02
-+  6.20665997E+04  5.94667300E+01  6.79391534E+04  8.79040886E+02  3.25969625E+03
-+  7.44975864E+05  1.40467023E+03  7.92267358E+05  1.45985502E+04  4.66922514E+04
-   5.81803229E+05  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  8.82619071E+05  2.27577561E+03
--  9.24822270E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
--  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
-+  9.25667242E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
-+  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.48433639E+05  1.12780457E+04
-   3.69471530E+04  4.71003287E+05  0.00000000E+00  5.74393458E+05  3.79876399E+05
--  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  4.98586848E+03
-+  8.96776989E+04  1.07193646E+02  9.72595927E+04  1.41077189E+03  4.98586848E+03
-   6.82786631E+04  0.00000000E+00  8.61541883E+04  5.44261042E+04  7.51607703E+03
--  5.46147253E+04  4.90239937E+01  5.98885646E+04  7.50063100E+02  2.82099197E+03
-+  5.46147253E+04  4.90239937E+01  5.99432824E+04  7.50063100E+02  2.82099197E+03
-   4.09427581E+04  0.00000000E+00  5.30987710E+04  3.23283631E+04  4.33325458E+03
--  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
-+  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.19277648E+04  9.55000044E+02
-   3.50301067E+03  4.96707306E+04  0.00000000E+00  6.37148278E+04  3.93690817E+04
-   5.34045360E+03  3.03448006E+03  3.76169105E+03  7.91627154E+04  8.90987508E+01
--  8.59947003E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-+  8.60732702E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-   7.62451550E+04  4.77908183E+04  6.55825601E+03  3.76169105E+03  4.64559155E+03
--  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.09861767E+06  4.93469320E+04
-+  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.10053510E+06  4.93469320E+04
-   1.42791446E+05  1.61587928E+06  0.00000000E+00  1.86068943E+06  1.32911052E+06
-   2.02461849E+05  1.26338489E+05  1.50848032E+05  1.79647996E+05  4.19430400E+06
--  9.96389997E+05  2.56912650E+03  1.04403325E+06  2.27608820E+04  6.79391534E+04
--  7.92267358E+05  0.00000000E+00  9.25667242E+05  6.48433639E+05  9.72595927E+04
--  5.99432824E+04  7.19277648E+04  8.60732702E+04  2.10053510E+06  1.04498714E+06
--  8.82619071E+05  2.27577560E+03  9.24822269E+05  2.01619733E+04  6.01816484E+04
-+  9.44293233E+05  2.12601181E+03  9.96389997E+05  2.01791425E+04  6.20665998E+04
-+  7.44975864E+05  0.00000000E+00  8.82619071E+05  6.06829343E+05  8.96776989E+04
-+  5.46147253E+04  6.58473870E+04  7.91627155E+04  2.01562190E+06  9.44293233E+05
-+  8.82619071E+05  2.27577560E+03  9.25667242E+05  2.01619733E+04  6.01816484E+04
-   7.01803794E+05  0.00000000E+00  8.19971662E+05  5.74393458E+05  8.61541883E+04
--  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  9.25667242E+05
-+  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  2.00000000E+00
-   8.19971662E+05
- %FLAG LENNARD_JONES_BCOEF
- %FORMAT(5E16.8)
--  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.36907417E+02  2.06278363E+01
--  6.75612247E+02  6.45756063E+01  7.57919667E-01  6.13981767E+01  3.56012899E+00
--  1.13252061E+02  1.93248820E+00  1.06076943E+02  7.42992380E+00  1.43076527E+01
--  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01  1.03606917E+02
-+  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.37580700E+02  2.06466831E+01
-+  6.76847370E+02  6.45756063E+01  7.57919667E-01  6.14542738E+01  3.56012899E+00
-+  1.13252061E+02  1.93248820E+00  1.06173862E+02  7.42992380E+00  1.43076527E+01
-+  7.50714425E+02  1.79702257E+01  6.93713186E+02  5.79323581E+01  1.03606917E+02
-   6.99746810E+02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  6.53361429E+02  1.82891803E+01
--  5.99015525E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
--  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
-+  5.99562822E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
-+  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.27292689E+02  5.08951803E+01
-   9.21192136E+01  6.29300710E+02  0.00000000E+00  5.55666448E+02  5.64885984E+02
--  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  1.76949863E+01
-+  1.36131731E+02  2.59456373E+00  1.27035111E+02  9.41257003E+00  1.76949863E+01
-   1.25287818E+02  0.00000000E+00  1.12529845E+02  1.11805549E+02  2.17257828E+01
--  1.05031585E+02  1.73473071E+00  9.85097219E+01  6.78541827E+00  1.31591746E+01
-+  1.05031585E+02  1.73473071E+00  9.85997263E+01  6.78541827E+00  1.31591746E+01
-   9.59185913E+01  0.00000000E+00  8.73413012E+01  8.51921330E+01  1.63092814E+01
--  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
-+  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.08007455E+02  7.65648470E+00
-   1.46638650E+01  1.05648788E+02  0.00000000E+00  9.56748258E+01  9.40124296E+01
-   1.81057616E+01  1.34932874E+01  1.50233639E+01  1.26451907E+02  2.33864085E+00
--  1.18043746E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-+  1.18151598E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-   1.04660679E+02  1.03580945E+02  2.00642027E+01  1.50233639E+01  1.66953734E+01
--  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17824605E+03  1.11203892E+02
-+  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17932256E+03  1.11203892E+02
-   1.89165096E+02  1.21753341E+03  0.00000000E+00  1.04466382E+03  1.10369829E+03
-   2.25248294E+02  1.75916126E+02  1.92224012E+02  2.09772716E+02  2.04800000E+03
--  7.37580700E+02  2.06466831E+01  6.76229527E+02  6.14542738E+01  1.06173862E+02
--  6.93713186E+02  0.00000000E+00  5.99562822E+02  6.27292689E+02  1.27035111E+02
--  9.85997263E+01  1.08007455E+02  1.18151598E+02  1.17932256E+03  6.76847370E+02
--  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372327E+01  9.40505981E+01
-+  8.01323529E+02  2.09604198E+01  7.37580700E+02  6.45756063E+01  1.13252062E+02
-+  7.50714426E+02  0.00000000E+00  6.53361429E+02  6.77220874E+02  1.36131731E+02
-+  1.05031585E+02  1.15327881E+02  1.26451907E+02  1.28923404E+03  8.01323529E+02
-+  6.53361429E+02  1.82891803E+01  5.99562822E+02  5.44372327E+01  9.40505981E+01
-   6.14502846E+02  0.00000000E+00  5.31102864E+02  5.55666449E+02  1.12529845E+02
--  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  5.99562822E+02
-+  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  4.00000000E+00
-   5.31102864E+02
- %FLAG BONDS_INC_HYDROGEN
- %FORMAT(10I8)
-diff --git a/AmberTools/test/parmed/normal_prmtop/prmtop.new_lj.save b/AmberTools/test/parmed/normal_prmtop/prmtop.new_lj.save
-index 0a2a704..d984445 100644
---- a/AmberTools/test/parmed/normal_prmtop/prmtop.new_lj.save
-+++ b/AmberTools/test/parmed/normal_prmtop/prmtop.new_lj.save
-@@ -1,4 +1,4 @@
--%VERSION  VERSION_STAMP = V0001.000  DATE = 02/21/12  17:31:04
-+%VERSION  VERSION_STAMP = V0001.000  DATE = 07/08/12  15:11:06
- %FLAG TITLE
- %FORMAT(20a4)
- 
-@@ -1245,63 +1245,63 @@ GLU PHE LEU ASP ALA ASN LEU ALA
-   0.00000000E+00  0.00000000E+00
- %FLAG LENNARD_JONES_ACOEF
- %FORMAT(5E16.8)
--  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.95480466E+05  2.56678134E+03
--  1.04308023E+06  2.01791425E+04  9.14716912E+00  2.27401052E+04  2.01823541E+02
--  6.20665997E+04  5.94667300E+01  6.78771368E+04  8.79040886E+02  3.25969625E+03
--  7.44975864E+05  1.40467023E+03  7.91544157E+05  1.45985502E+04  4.66922514E+04
-+  9.44293233E+05  2.12601181E+03  1.39982777E-01  9.96389997E+05  2.56912650E+03
-+  1.04498714E+06  2.01791425E+04  9.14716912E+00  2.27608820E+04  2.01823541E+02
-+  6.20665997E+04  5.94667300E+01  6.79391534E+04  8.79040886E+02  3.25969625E+03
-+  7.44975864E+05  1.40467023E+03  7.92267358E+05  1.45985502E+04  4.66922514E+04
-   5.81803229E+05  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  8.82619071E+05  2.27577561E+03
--  9.24822270E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
--  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.47841731E+05  1.12780457E+04
-+  9.25667242E+05  2.01619733E+04  6.01816484E+04  7.01803794E+05  0.00000000E+00
-+  8.19971662E+05  6.06829342E+05  1.02595236E+03  6.48433639E+05  1.12780457E+04
-   3.69471530E+04  4.71003287E+05  0.00000000E+00  5.74393458E+05  3.79876399E+05
--  8.96776989E+04  1.07193646E+02  9.71708117E+04  1.41077189E+03  4.98586848E+03
-+  8.96776989E+04  1.07193646E+02  9.72595927E+04  1.41077189E+03  4.98586848E+03
-   6.82786631E+04  0.00000000E+00  8.61541883E+04  5.44261042E+04  7.51607703E+03
--  5.46147253E+04  4.90239937E+01  5.98885646E+04  7.50063100E+02  2.82099197E+03
-+  5.46147253E+04  4.90239937E+01  5.99432824E+04  7.50063100E+02  2.82099197E+03
-   4.09427581E+04  0.00000000E+00  5.30987710E+04  3.23283631E+04  4.33325458E+03
--  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.18621074E+04  9.55000044E+02
-+  2.43828624E+03  6.58473870E+04  6.63368273E+01  7.19277648E+04  9.55000044E+02
-   3.50301067E+03  4.96707306E+04  0.00000000E+00  6.37148278E+04  3.93690817E+04
-   5.34045360E+03  3.03448006E+03  3.76169105E+03  7.91627154E+04  8.90987508E+01
--  8.59947003E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-+  8.60732702E+04  1.21014911E+03  4.33325458E+03  6.00750218E+04  0.00000000E+00
-   7.62451550E+04  4.77908183E+04  6.55825601E+03  3.76169105E+03  4.64559155E+03
--  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.09861767E+06  4.93469320E+04
-+  5.71629601E+03  2.01562190E+06  5.97860700E+03  2.10053510E+06  4.93469320E+04
-   1.42791446E+05  1.61587928E+06  0.00000000E+00  1.86068943E+06  1.32911052E+06
-   2.02461849E+05  1.26338489E+05  1.50848032E+05  1.79647996E+05  4.19430400E+06
--  9.96389997E+05  2.56912650E+03  1.04403325E+06  2.27608820E+04  6.79391534E+04
--  7.92267358E+05  0.00000000E+00  9.25667242E+05  6.48433639E+05  9.72595927E+04
--  5.99432824E+04  7.19277648E+04  8.60732702E+04  2.10053510E+06  1.04498714E+06
--  8.82619071E+05  2.27577560E+03  9.24822269E+05  2.01619733E+04  6.01816484E+04
-+  9.44293233E+05  2.12601181E+03  9.96389997E+05  2.01791425E+04  6.20665998E+04
-+  7.44975864E+05  0.00000000E+00  8.82619071E+05  6.06829343E+05  8.96776989E+04
-+  5.46147253E+04  6.58473870E+04  7.91627155E+04  2.01562190E+06  9.44293233E+05
-+  8.82619071E+05  2.27577560E+03  9.25667242E+05  2.01619733E+04  6.01816484E+04
-   7.01803794E+05  0.00000000E+00  8.19971662E+05  5.74393458E+05  8.61541883E+04
--  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  9.25667242E+05
-+  5.30987710E+04  6.37148277E+04  7.62451551E+04  1.86068943E+06  2.00000000E+00
-   8.19971662E+05
- %FLAG LENNARD_JONES_BCOEF
- %FORMAT(5E16.8)
--  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.36907417E+02  2.06278363E+01
--  6.75612247E+02  6.45756063E+01  7.57919667E-01  6.13981767E+01  3.56012899E+00
--  1.13252061E+02  1.93248820E+00  1.06076943E+02  7.42992380E+00  1.43076527E+01
--  7.50714425E+02  1.79702257E+01  6.93079947E+02  5.79323581E+01  1.03606917E+02
-+  8.01323529E+02  2.09604198E+01  9.37598976E-02  7.37580700E+02  2.06466831E+01
-+  6.76847370E+02  6.45756063E+01  7.57919667E-01  6.14542738E+01  3.56012899E+00
-+  1.13252061E+02  1.93248820E+00  1.06173862E+02  7.42992380E+00  1.43076527E+01
-+  7.50714425E+02  1.79702257E+01  6.93713186E+02  5.79323581E+01  1.03606917E+02
-   6.99746810E+02  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-   0.00000000E+00  0.00000000E+00  0.00000000E+00  6.53361429E+02  1.82891803E+01
--  5.99015525E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
--  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.26720080E+02  5.08951803E+01
-+  5.99562822E+02  5.44372326E+01  9.40505980E+01  6.14502845E+02  0.00000000E+00
-+  5.31102864E+02  6.77220874E+02  1.53505284E+01  6.27292689E+02  5.08951803E+01
-   9.21192136E+01  6.29300710E+02  0.00000000E+00  5.55666448E+02  5.64885984E+02
--  1.36131731E+02  2.59456373E+00  1.26919150E+02  9.41257003E+00  1.76949863E+01
-+  1.36131731E+02  2.59456373E+00  1.27035111E+02  9.41257003E+00  1.76949863E+01
-   1.25287818E+02  0.00000000E+00  1.12529845E+02  1.11805549E+02  2.17257828E+01
--  1.05031585E+02  1.73473071E+00  9.85097219E+01  6.78541827E+00  1.31591746E+01
-+  1.05031585E+02  1.73473071E+00  9.85997263E+01  6.78541827E+00  1.31591746E+01
-   9.59185913E+01  0.00000000E+00  8.73413012E+01  8.51921330E+01  1.63092814E+01
--  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.07908863E+02  7.65648470E+00
-+  1.20953369E+01  1.15327881E+02  2.01792524E+00  1.08007455E+02  7.65648470E+00
-   1.46638650E+01  1.05648788E+02  0.00000000E+00  9.56748258E+01  9.40124296E+01
-   1.81057616E+01  1.34932874E+01  1.50233639E+01  1.26451907E+02  2.33864085E+00
--  1.18043746E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-+  1.18151598E+02  8.61880722E+00  1.63092814E+01  1.16187983E+02  0.00000000E+00
-   1.04660679E+02  1.03580945E+02  2.00642027E+01  1.50233639E+01  1.66953734E+01
--  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17824605E+03  1.11203892E+02
-+  1.85196588E+01  1.28923404E+03  3.87070358E+01  1.17932256E+03  1.11203892E+02
-   1.89165096E+02  1.21753341E+03  0.00000000E+00  1.04466382E+03  1.10369829E+03
-   2.25248294E+02  1.75916126E+02  1.92224012E+02  2.09772716E+02  2.04800000E+03
--  7.37580700E+02  2.06466831E+01  6.76229527E+02  6.14542738E+01  1.06173862E+02
--  6.93713186E+02  0.00000000E+00  5.99562822E+02  6.27292689E+02  1.27035111E+02
--  9.85997263E+01  1.08007455E+02  1.18151598E+02  1.17932256E+03  6.76847370E+02
--  6.53361429E+02  1.82891803E+01  5.99015525E+02  5.44372327E+01  9.40505981E+01
-+  8.01323529E+02  2.09604198E+01  7.37580700E+02  6.45756063E+01  1.13252062E+02
-+  7.50714426E+02  0.00000000E+00  6.53361429E+02  6.77220874E+02  1.36131731E+02
-+  1.05031585E+02  1.15327881E+02  1.26451907E+02  1.28923404E+03  8.01323529E+02
-+  6.53361429E+02  1.82891803E+01  5.99562822E+02  5.44372327E+01  9.40505981E+01
-   6.14502846E+02  0.00000000E+00  5.31102864E+02  5.55666449E+02  1.12529845E+02
--  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  5.99562822E+02
-+  8.73413013E+01  9.56748257E+01  1.04660679E+02  1.04466382E+03  4.00000000E+00
-   5.31102864E+02
- %FLAG BONDS_INC_HYDROGEN
- %FORMAT(10I8)
-diff --git a/dat/leap/cmd/leaprc.pol12 b/dat/leap/cmd/leaprc.pol12
-deleted file mode 100644
-index 2bb10c7..0000000
---- a/dat/leap/cmd/leaprc.pol12
-+++ /dev/null
-@@ -1,182 +0,0 @@
--logFile leap.log
--#
--# ----- leaprc for loading pol12, the 2012 pol. force field, no lone pairs
--#
--#
--addAtomTypes {
--	{ "H"   "H" "sp3" }
--	{ "HO"  "H" "sp3" }
--	{ "HS"  "H" "sp3" }
--	{ "H1"  "H" "sp3" }
--	{ "H2"  "H" "sp3" }
--	{ "H3"  "H" "sp3" }
--	{ "H4"  "H" "sp3" }
--	{ "H5"  "H" "sp3" }
--	{ "HW"  "H" "sp3" }
--	{ "HC"  "H" "sp3" }
--	{ "HA"  "H" "sp3" }
--	{ "HP"  "H" "sp3" }
--	{ "OH"  "O" "sp3" }
--	{ "OS"  "O" "sp3" }
--	{ "O"   "O" "sp2" }
--	{ "O2"  "O" "sp2" }
--	{ "OW"  "O" "sp3" }
--	{ "CT"  "C" "sp3" }
--	{ "CH"  "C" "sp3" }
--	{ "C2"  "C" "sp3" }
--	{ "C3"  "C" "sp3" }
--	{ "C"   "C" "sp2" }
--	{ "C*"  "C" "sp2" }
--	{ "CA"  "C" "sp2" }
--	{ "CB"  "C" "sp2" }
--	{ "CC"  "C" "sp2" }
--	{ "CN"  "C" "sp2" }
--	{ "CM"  "C" "sp2" }
--	{ "CK"  "C" "sp2" }
--	{ "CQ"  "C" "sp2" }
--	{ "CD"  "C" "sp2" }
--	{ "CE"  "C" "sp2" }
--	{ "CF"  "C" "sp2" }
--	{ "CP"  "C" "sp2" }
--	{ "CI"  "C" "sp2" }
--	{ "CJ"  "C" "sp2" }
--	{ "CW"  "C" "sp2" }
--	{ "CV"  "C" "sp2" }
--	{ "CR"  "C" "sp2" }
--	{ "CA"  "C" "sp2" }
--	{ "CY"  "C" "sp2" }
--	{ "C0"  "Ca" "sp3" }
--	{ "MG"  "Mg" "sp3" }
--	{ "N"   "N" "sp2" }
--	{ "NA"  "N" "sp2" }
--	{ "N2"  "N" "sp2" }
--	{ "N*"  "N" "sp2" }
--	{ "NP"  "N" "sp2" }
--	{ "NQ"  "N" "sp2" }
--	{ "NB"  "N" "sp2" }
--	{ "NC"  "N" "sp2" }
--	{ "NT"  "N" "sp3" }
--	{ "N3"  "N" "sp3" }
--	{ "S"   "S" "sp3" }
--	{ "SH"  "S" "sp3" }
--	{ "P"   "P" "sp3" }
--	{ "EP"  ""  "sp3" }
--	{ "F"   "F" "sp3" }
--	{ "CL"  "Cl" "sp3" }
--	{ "BR"  "Br" "sp3" }
--	{ "I"   "I"  "sp3" }
--	{ "FE"  "Fe" "sp3" }
--# things should be there
--        { "IM"  "Cl" "sp3" }
--        { "IP"  "Na" "sp3" }
--        { "Li"  "Li"  "sp3" }
--        { "K"  "K"  "sp3" }
--        { "Rb"  "Rb"  "sp3" }
--        { "Cs"  "Cs"  "sp3" }
--        { "Zn"  "Zn"  "sp3" }
--        { "IB"  "Na"  "sp3" }
--# "new" types
--        { "H0"  "H" "sp3" }
--
--}
--#
--#	Load the main parameter set.
--#
--set default DIPOLE_DAMP_FACTOR 2.5873
--set default sceescalefactor 1.0
--set default scnbscalefactor 2.0
--set default CMAP on
--
--parm11 = loadamberparams parmpol12.dat
--parmpol= loadamberparams frcmod.pol12
--#
--#	Load main chain and terminating 
--#	amino acid libraries.
--#
--loadOff aminoctpol12.lib
--loadOff aminontpol12.lib
--loadOff aminopol12.lib
--
--loadOff ions94.lib
--loadOff solvents.lib
--#HOH = TP3
--#WAT = TP3
--HOH = PL3
--WAT = PL3
--
--#
--#	Define the PDB name map for the amino acids and DNA.
--#
--addPdbResMap {
--  { 0 "ALA" "NALA" } { 1 "ALA" "CALA" }
--  { 0 "ARG" "NARG" } { 1 "ARG" "CARG" }
--  { 0 "ASN" "NASN" } { 1 "ASN" "CASN" }
--  { 0 "ASP" "NASP" } { 1 "ASP" "CASP" }
--  { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" }
--  { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" }
--  { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" }
--  { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" }
--  { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" }
--  { 0 "HID" "NHID" } { 1 "HID" "CHID" }
--  { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" }
--  { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" }
--  { 0 "ILE" "NILE" } { 1 "ILE" "CILE" }
--  { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" }
--  { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" }
--  { 0 "MET" "NMET" } { 1 "MET" "CMET" }
--  { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" }
--  { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" }
--  { 0 "SER" "NSER" } { 1 "SER" "CSER" }
--  { 0 "THR" "NTHR" } { 1 "THR" "CTHR" }
--  { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" }
--  { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" }
--  { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" }
--  { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" }
--  { 0 "GUA" "DG5"  } { 1 "GUA" "DG3"  } { "GUA" "DG" }
--  { 0 "ADE" "DA5"  } { 1 "ADE" "DA3"  } { "ADE" "DA" }
--  { 0 "CYT" "DC5"  } { 1 "CYT" "DC3"  } { "CYT" "DC" }
--  { 0 "THY" "DT5"  } { 1 "THY" "DT3"  } { "THY" "DT" }
--  { 0 "G" "DG5"  } { 1 "G" "DG3"  } { "G" "DG" } { "GN" "DGN" }
--  { 0 "A" "DA5"  } { 1 "A" "DA3"  } { "A" "DA" } { "AN" "DAN" }
--  { 0 "C" "DC5"  } { 1 "C" "DC3"  } { "C" "DC" } { "CN" "DCN" }
--  { 0 "T" "DT5"  } { 1 "T" "DT3"  } { "T" "DT" } { "TN" "DTN" }
--  { 0 "C5" "DC5" }
--  { 0 "G5" "DG5" }
--  { 0 "A5" "DA5" }
--  { 0 "T5" "DT5" }
--  { 1 "C3" "DC3" }
--  { 1 "G3" "DG3" }
--  { 1 "A3" "DA3" }
--  { 1 "T3" "DT3" }
--
--}
--
--addPdbAtomMap {
--  { "O5*" "O5'" }
--  { "C5*" "C5'" }
--  { "C4*" "C4'" }
--  { "O4*" "O4'" }
--  { "C3*" "C3'" }
--  { "O3*" "O3'" }
--  { "C2*" "C2'" }
--  { "C1*" "C1'" }
--  { "C5M" "C7"  }
--  { "H1*" "H1'" }
--  { "H2*1" "H2'1" }
--  { "H2*2" "H2'2" }
--  { "H3*" "H3'" }
--  { "H4*" "H4'" }
--  { "H5*1" "H5'1" }
--  { "H5*2" "H5'2" }
--# old ff atom names -> new
--  { "O1'" "O4'" }
--  { "OA"  "O1P" }
--  { "OB"  "O2P" }
--}
--
--#
--# assumed that most often proteins use HIE
--#
--NHIS = NHIE
--HIS = HIE
--CHIS = CHIE
-diff --git a/dat/leap/lib/aminoctpol12.lib b/dat/leap/lib/aminoctpol12.lib
-deleted file mode 100644
-index fa60138..0000000
---- a/dat/leap/lib/aminoctpol12.lib
-+++ /dev/null
-@@ -1,3677 +0,0 @@
--!!index array str
-- "CALA"
-- "CARG"
-- "CASH"
-- "CASN"
-- "CASP"
-- "CCYM"
-- "CCYS"
-- "CCYX"
-- "CGLH"
-- "CGLN"
-- "CGLU"
-- "CGLY"
-- "CHID"
-- "CHIE"
-- "CHIP"
-- "CILE"
-- "CLEU"
-- "CLYN"
-- "CLYS"
-- "CMET"
-- "CPHE"
-- "CPRO"
-- "CSER"
-- "CTHR"
-- "CTRP"
-- "CTYR"
-- "CVAL"
-- "NME"
--!entry.CALA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.139420
-- "HA" "H1" 0 1 131072 4 1 0.100300
-- "CB" "CT" 0 1 131072 5 6 -0.168880
-- "HB1" "HC" 0 1 131072 6 1 0.087020
-- "HB2" "HC" 0 1 131072 7 1 0.087020
-- "HB3" "HC" 0 1 131072 8 1 0.087020
-- "C" "C" 0 1 131072 9 6 0.705530
-- "O" "O2" 0 1 131072 10 8 -0.822990
-- "OXT" "O2" 0 1 131072 11 8 -0.822990
--!entry.CALA.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB1" "HC" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CALA.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CALA.unit.childsequence single int
-- 2
--!entry.CALA.unit.connect array int
-- 1
-- 0
--!entry.CALA.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
-- 9 11 1
--!entry.CALA.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
--!entry.CALA.unit.name single str
-- "CALA"
--!entry.CALA.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 3.877484 3.115795 2.131197
-- 4.075059 4.623017 1.205786
-- 2.496995 3.801075 1.241379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CALA.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CALA.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CALA" 1 12 1 "p" 0
--!entry.CALA.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CALA.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CALA.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CARG.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.246160
-- "HA" "H1" 0 1 131072 4 1 0.166180
-- "CB" "CT" 0 1 131072 5 6 0.246480
-- "HB2" "HC" 0 1 131072 6 1 -0.008560
-- "HB3" "HC" 0 1 131072 7 1 -0.008560
-- "CG" "CT" 0 1 131072 8 6 -0.353440
-- "HG2" "HC" 0 1 131072 9 1 0.103290
-- "HG3" "HC" 0 1 131072 10 1 0.103290
-- "CD" "CT" 0 1 131072 11 6 0.608250
-- "HD2" "H1" 0 1 131072 12 1 -0.078660
-- "HD3" "H1" 0 1 131072 13 1 -0.078660
-- "NE" "N2" 0 1 131072 14 7 -0.792460
-- "HE" "H" 0 1 131072 15 1 0.406710
-- "CZ" "CA" 0 1 131072 16 6 1.125120
-- "NH1" "N2" 0 1 131072 17 7 -0.963900
-- "HH11" "H" 0 1 131072 18 1 0.447010
-- "HH12" "H" 0 1 131072 19 1 0.447010
-- "NH2" "N2" 0 1 131072 20 7 -0.963900
-- "HH21" "H" 0 1 131072 21 1 0.447010
-- "HH22" "H" 0 1 131072 22 1 0.447010
-- "C" "C" 0 1 131072 23 6 0.705530
-- "O" "O2" 0 1 131072 24 8 -0.822990
-- "OXT" "O2" 0 1 131072 25 8 -0.822990
--!entry.CARG.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "H1" 0 -1 0.0
-- "HD3" "H1" 0 -1 0.0
-- "NE" "N2" 0 -1 0.0
-- "HE" "H" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "NH1" "N2" 0 -1 0.0
-- "HH11" "H" 0 -1 0.0
-- "HH12" "H" 0 -1 0.0
-- "NH2" "N2" 0 -1 0.0
-- "HH21" "H" 0 -1 0.0
-- "HH22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CARG.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CARG.unit.childsequence single int
-- 2
--!entry.CARG.unit.connect array int
-- 1
-- 0
--!entry.CARG.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 23 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 16 17 1
-- 16 20 1
-- 17 18 1
-- 17 19 1
-- 20 21 1
-- 20 22 1
-- 23 24 1
-- 23 25 1
--!entry.CARG.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
-- "R" 1 "A" 25
--!entry.CARG.unit.name single str
-- "CARG"
--!entry.CARG.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.540320 7.142723 2.424483
-- 5.151805 7.375492 1.655065
-- 4.364284 8.040989 3.389382
-- 3.575026 7.807606 4.434133
-- 3.088949 6.925423 4.508848
-- 3.465367 8.513631 5.147998
-- 5.006254 9.201287 3.286991
-- 5.604855 9.375325 2.492329
-- 4.892216 9.903045 4.004368
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CARG.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CARG.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CARG" 1 26 1 "p" 0
--!entry.CARG.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CARG.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CARG.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.CASH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 0.020630
-- "HA" "H1" 0 1 131072 4 1 0.028510
-- "CB" "CT" 0 1 131072 5 6 -0.181320
-- "HB2" "HC" 0 1 131072 6 1 0.139090
-- "HB3" "HC" 0 1 131072 7 1 0.139090
-- "CG" "C" 0 1 131072 8 6 0.590540
-- "OD1" "O" 0 1 131072 9 8 -0.551750
-- "OD2" "OH" 0 1 131072 10 8 -0.583910
-- "HD2" "HO" 0 1 131072 11 1 0.452180
-- "C" "C" 0 1 131072 12 6 0.705530
-- "O" "O2" 0 1 131072 13 8 -0.822990
-- "OXT" "O2" 0 1 131072 14 8 -0.822990
--!entry.CASH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "OD2" "OH" 0 -1 0.0
-- "HD2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CASH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASH.unit.childsequence single int
-- 2
--!entry.CASH.unit.connect array int
-- 1
-- 0
--!entry.CASH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 12 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 10 11 1
-- 12 13 1
-- 12 14 1
--!entry.CASH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
--!entry.CASH.unit.name single str
-- "CASH"
--!entry.CASH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.742902 5.987179 1.652920
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CASH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CASH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CASH" 1 15 1 "p" 0
--!entry.CASH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CASH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
--!entry.CASN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.052240
-- "HA" "H1" 0 1 131072 4 1 0.042740
-- "CB" "CT" 0 1 131072 5 6 -0.207320
-- "HB2" "HC" 0 1 131072 6 1 0.119980
-- "HB3" "HC" 0 1 131072 7 1 0.119980
-- "CG" "C" 0 1 131072 8 6 0.659810
-- "OD1" "O" 0 1 131072 9 8 -0.563050
-- "ND2" "N" 0 1 131072 10 7 -0.856360
-- "HD21" "H" 0 1 131072 11 1 0.394760
-- "HD22" "H" 0 1 131072 12 1 0.394760
-- "C" "C" 0 1 131072 13 6 0.705530
-- "O" "O2" 0 1 131072 14 8 -0.822990
-- "OXT" "O2" 0 1 131072 15 8 -0.822990
--!entry.CASN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "ND2" "N" 0 -1 0.0
-- "HD21" "H" 0 -1 0.0
-- "HD22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CASN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASN.unit.childsequence single int
-- 2
--!entry.CASN.unit.connect array int
-- 1
-- 0
--!entry.CASN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 13 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 10 11 1
-- 10 12 1
-- 13 14 1
-- 13 15 1
--!entry.CASN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
--!entry.CASN.unit.name single str
-- "CASN"
--!entry.CASN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.253700 5.017112 1.232144
-- 5.005299 5.340406 0.315072
-- 3.984885 5.817909 2.265917
-- 4.408015 6.733702 2.314743
-- 3.359611 5.504297 2.994464
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CASN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CASN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CASN" 1 16 1 "p" 0
--!entry.CASN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CASN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CASP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.132120
-- "HA" "H1" 0 1 131072 4 1 0.050730
-- "CB" "CT" 0 1 131072 5 6 -0.282900
-- "HB2" "HC" 0 1 131072 6 1 0.084070
-- "HB3" "HC" 0 1 131072 7 1 0.084070
-- "CG" "C" 0 1 131072 8 6 0.894610
-- "OD1" "O2" 0 1 131072 9 8 -0.822700
-- "OD2" "O2" 0 1 131072 10 8 -0.822700
-- "C" "C" 0 1 131072 11 6 0.705530
-- "O" "O2" 0 1 131072 12 8 -0.822990
-- "OXT" "O2" 0 1 131072 13 8 -0.822990
--!entry.CASP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O2" 0 -1 0.0
-- "OD2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CASP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASP.unit.childsequence single int
-- 2
--!entry.CASP.unit.connect array int
-- 1
-- 0
--!entry.CASP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 11 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 11 12 1
-- 11 13 1
--!entry.CASP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
--!entry.CASP.unit.name single str
-- "CASP"
--!entry.CASP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CASP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CASP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CASP" 1 14 1 "p" 0
--!entry.CASP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CASP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CASP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CCYM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "HN" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.165660
-- "HA" "H1" 0 1 131072 4 1 0.090680
-- "CB" "CT" 0 1 131072 5 6 0.044510
-- "HB3" "H1" 0 1 131072 6 1 0.006690
-- "HB2" "H1" 0 1 131072 7 1 0.006690
-- "SG" "SH" 0 1 131072 8 16 -0.929850
-- "C" "C" 0 1 131072 9 6 0.705530
-- "O" "O2" 0 1 131072 10 8 -0.822990
-- "OXT" "O2" 0 1 131072 11 8 -0.822990
--!entry.CCYM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "HN" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CCYM.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYM.unit.childsequence single int
-- 2
--!entry.CCYM.unit.connect array int
-- 1
-- 0
--!entry.CCYM.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
-- 9 11 1
--!entry.CCYM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
--!entry.CCYM.unit.name single str
-- "CCYM"
--!entry.CCYM.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 3.877484 3.115795 2.131197
-- 2.496995 3.801075 1.241379
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CCYM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CCYM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CCYM" 1 12 1 "p" 0
--!entry.CCYM.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CCYM.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYM.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CCYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.010480
-- "HA" "H1" 0 1 131072 4 1 0.057060
-- "CB" "CT" 0 1 131072 5 6 -0.033990
-- "HB2" "H1" 0 1 131072 6 1 0.066220
-- "HB3" "H1" 0 1 131072 7 1 0.066220
-- "SG" "SH" 0 1 131072 8 16 -0.244870
-- "HG" "HS" 0 1 131072 9 1 0.152900
-- "C" "C" 0 1 131072 10 6 0.705530
-- "O" "O2" 0 1 131072 11 8 -0.822990
-- "OXT" "O2" 0 1 131072 12 8 -0.822990
--!entry.CCYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "HG" "HS" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CCYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYS.unit.childsequence single int
-- 2
--!entry.CCYS.unit.connect array int
-- 1
-- 0
--!entry.CCYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 10 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 10 11 1
-- 10 12 1
--!entry.CCYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.CCYS.unit.name single str
-- "CCYS"
--!entry.CCYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 3.725392 5.622018 2.517640
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CCYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CCYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CCYS" 1 13 1 "p" 0
--!entry.CCYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CCYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CCYX.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.030070
-- "HA" "H1" 0 1 131072 4 1 0.037000
-- "CB" "CT" 0 1 131072 5 6 -0.043690
-- "HB2" "H1" 0 1 131072 6 1 0.084380
-- "HB3" "H1" 0 1 131072 7 1 0.084380
-- "SG" "S" 0 1 131072 8 16 -0.078940
-- "C" "C" 0 1 131072 9 6 0.705530
-- "O" "O2" 0 1 131072 10 8 -0.822990
-- "OXT" "O2" 0 1 131072 11 8 -0.822990
--!entry.CCYX.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "S" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CCYX.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYX.unit.childsequence single int
-- 2
--!entry.CCYX.unit.connect array int
-- 1
-- 0
--!entry.CCYX.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
-- 9 11 1
--!entry.CCYX.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
--!entry.CCYX.unit.name single str
-- "CCYX"
--!entry.CCYX.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CCYX.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 8 0 0 0
--!entry.CCYX.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CCYX" 1 12 1 "p" 0
--!entry.CCYX.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CCYX.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CCYX.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CGLH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.165080
-- "HA" "H1" 0 1 131072 4 1 0.120280
-- "CB" "CT" 0 1 131072 5 6 0.110660
-- "HB2" "HC" 0 1 131072 6 1 0.016640
-- "HB3" "HC" 0 1 131072 7 1 0.016640
-- "CG" "CT" 0 1 131072 8 6 -0.317930
-- "HG2" "HC" 0 1 131072 9 1 0.173880
-- "HG3" "HC" 0 1 131072 10 1 0.173880
-- "CD" "C" 0 1 131072 11 6 0.664690
-- "OE1" "O" 0 1 131072 12 8 -0.583590
-- "OE2" "OH" 0 1 131072 13 8 -0.613880
-- "HE2" "HO" 0 1 131072 14 1 0.456870
-- "C" "C" 0 1 131072 15 6 0.705530
-- "O" "O2" 0 1 131072 16 8 -0.822990
-- "OXT" "O2" 0 1 131072 17 8 -0.822990
--!entry.CGLH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "OE2" "OH" 0 -1 0.0
-- "HE2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CGLH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLH.unit.childsequence single int
-- 2
--!entry.CGLH.unit.connect array int
-- 1
-- 0
--!entry.CGLH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 15 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 15 16 1
-- 15 17 1
--!entry.CGLH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.CGLH.unit.name single str
-- "CGLH"
--!entry.CGLH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 2.710526 6.996624 3.166684
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CGLH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CGLH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CGLH" 1 18 1 "p" 0
--!entry.CGLH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CGLH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CGLN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.174080
-- "HA" "H1" 0 1 131072 4 1 0.063260
-- "CB" "CT" 0 1 131072 5 6 0.396380
-- "HB2" "HC" 0 1 131072 6 1 -0.058620
-- "HB3" "HC" 0 1 131072 7 1 -0.058620
-- "CG" "CT" 0 1 131072 8 6 -0.593580
-- "HG2" "HC" 0 1 131072 9 1 0.218390
-- "HG3" "HC" 0 1 131072 10 1 0.218390
-- "CD" "C" 0 1 131072 11 6 0.770410
-- "OE1" "O" 0 1 131072 12 8 -0.650910
-- "NE2" "N" 0 1 131072 13 7 -0.874140
-- "HE21" "H" 0 1 131072 14 1 0.398090
-- "HE22" "H" 0 1 131072 15 1 0.398090
-- "C" "C" 0 1 131072 16 6 0.705530
-- "O" "O2" 0 1 131072 17 8 -0.822990
-- "OXT" "O2" 0 1 131072 18 8 -0.822990
--!entry.CGLN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "NE2" "N" 0 -1 0.0
-- "HE21" "H" 0 -1 0.0
-- "HE22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CGLN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLN.unit.childsequence single int
-- 2
--!entry.CGLN.unit.connect array int
-- 1
-- 0
--!entry.CGLN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 16 17 1
-- 16 18 1
--!entry.CGLN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.CGLN.unit.name single str
-- "CGLN"
--!entry.CGLN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.906976 5.848443 2.410302
-- 3.138962 5.408349 3.262893
-- 4.458856 7.061523 2.488333
-- 4.248434 7.659045 3.274966
-- 5.084281 7.376210 1.760379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CGLN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CGLN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CGLN" 1 19 1 "p" 0
--!entry.CGLN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CGLN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.CGLU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.265130
-- "HA" "H1" 0 1 131072 4 1 0.127760
-- "CB" "CT" 0 1 131072 5 6 0.520990
-- "HB2" "HC" 0 1 131072 6 1 -0.129940
-- "HB3" "HC" 0 1 131072 7 1 -0.129940
-- "CG" "CT" 0 1 131072 8 6 -0.693830
-- "HG2" "HC" 0 1 131072 9 1 0.205050
-- "HG3" "HC" 0 1 131072 10 1 0.205050
-- "CD" "C" 0 1 131072 11 6 0.835690
-- "OE1" "O2" 0 1 131072 12 8 -0.811320
-- "OE2" "O2" 0 1 131072 13 8 -0.811320
-- "C" "C" 0 1 131072 14 6 0.705530
-- "O" "O2" 0 1 131072 15 8 -0.822990
-- "OXT" "O2" 0 1 131072 16 8 -0.822990
--!entry.CGLU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O2" 0 -1 0.0
-- "OE2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CGLU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLU.unit.childsequence single int
-- 2
--!entry.CGLU.unit.connect array int
-- 1
-- 0
--!entry.CGLU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 14 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 14 15 1
-- 14 16 1
--!entry.CGLU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.CGLU.unit.name single str
-- "CGLU"
--!entry.CGLU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CGLU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CGLU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CGLU" 1 17 1 "p" 0
--!entry.CGLU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CGLU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CGLY.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.195060
-- "HA2" "H1" 0 1 131072 4 1 0.124060
-- "HA3" "H1" 0 1 131072 5 1 0.124060
-- "C" "C" 0 1 131072 6 6 0.705530
-- "O" "O2" 0 1 131072 7 8 -0.822990
-- "OXT" "O2" 0 1 131072 8 8 -0.822990
--!entry.CGLY.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA2" "H1" 0 -1 0.0
-- "HA3" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CGLY.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLY.unit.childsequence single int
-- 2
--!entry.CGLY.unit.connect array int
-- 1
-- 0
--!entry.CGLY.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 6 1
-- 6 7 1
-- 6 8 1
--!entry.CGLY.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
--!entry.CGLY.unit.name single str
-- "CGLY"
--!entry.CGLY.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.671668 3.400125 0.889824
-- 5.483710 2.686702 -4.438857E-06
-- 5.993369 1.568360 -8.469843E-06
-- 6.214748 3.674642 -2.512987E-06
--!entry.CGLY.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CGLY.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CGLY" 1 9 1 "p" 0
--!entry.CGLY.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CGLY.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CGLY.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CHID.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.027370
-- "HA" "H1" 0 1 131072 4 1 0.038450
-- "CB" "CT" 0 1 131072 5 6 -0.339570
-- "HB2" "HC" 0 1 131072 6 1 0.133210
-- "HB3" "HC" 0 1 131072 7 1 0.133210
-- "CG" "CC" 0 1 131072 8 6 0.324210
-- "ND1" "NA" 0 1 131072 9 7 -0.387720
-- "HD1" "H" 0 1 131072 10 1 0.367140
-- "CE1" "CR" 0 1 131072 11 6 0.234580
-- "HE1" "H5" 0 1 131072 12 1 0.060770
-- "NE2" "NB" 0 1 131072 13 7 -0.513820
-- "CD2" "CV" 0 1 131072 14 6 -0.060620
-- "HD2" "H4" 0 1 131072 15 1 0.090590
-- "C" "C" 0 1 131072 16 6 0.705530
-- "O" "O2" 0 1 131072 17 8 -0.822990
-- "OXT" "O2" 0 1 131072 18 8 -0.822990
--!entry.CHID.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NB" 0 -1 0.0
-- "CD2" "CV" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CHID.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHID.unit.childsequence single int
-- 2
--!entry.CHID.unit.connect array int
-- 1
-- 0
--!entry.CHID.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 14 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 14 15 1
-- 16 17 1
-- 16 18 1
--!entry.CHID.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.CHID.unit.name single str
-- "CHID"
--!entry.CHID.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CHID.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CHID.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CHID" 1 19 1 "p" 0
--!entry.CHID.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CHID.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHID.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.CHIE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.124850
-- "HA" "H1" 0 1 131072 4 1 0.066680
-- "CB" "CT" 0 1 131072 5 6 -0.261430
-- "HB2" "HC" 0 1 131072 6 1 0.140860
-- "HB3" "HC" 0 1 131072 7 1 0.140860
-- "CG" "CC" 0 1 131072 8 6 0.443190
-- "ND1" "NB" 0 1 131072 9 7 -0.679990
-- "CE1" "CR" 0 1 131072 10 6 0.325720
-- "HE1" "H5" 0 1 131072 11 1 0.037400
-- "NE2" "NA" 0 1 131072 12 7 -0.315320
-- "HE2" "H" 0 1 131072 13 1 0.339080
-- "CD2" "CW" 0 1 131072 14 6 -0.228430
-- "HD2" "H4" 0 1 131072 15 1 0.169290
-- "C" "C" 0 1 131072 16 6 0.705530
-- "O" "O2" 0 1 131072 17 8 -0.822990
-- "OXT" "O2" 0 1 131072 18 8 -0.822990
--!entry.CHIE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NB" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CHIE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHIE.unit.childsequence single int
-- 2
--!entry.CHIE.unit.connect array int
-- 1
-- 0
--!entry.CHIE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 14 1
-- 9 10 1
-- 10 11 1
-- 10 12 1
-- 12 13 1
-- 12 14 1
-- 14 15 1
-- 16 17 1
-- 16 18 1
--!entry.CHIE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.CHIE.unit.name single str
-- "CHIE"
--!entry.CHIE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CHIE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CHIE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CHIE" 1 19 1 "p" 0
--!entry.CHIE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CHIE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHIE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.CHIP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.029340
-- "HA" "H1" 0 1 131072 4 1 0.065870
-- "CB" "CT" 0 1 131072 5 6 -0.093770
-- "HB2" "HC" 0 1 131072 6 1 0.087980
-- "HB3" "HC" 0 1 131072 7 1 0.087980
-- "CG" "CC" 0 1 131072 8 6 0.263950
-- "ND1" "NA" 0 1 131072 9 7 -0.125480
-- "HD1" "H" 0 1 131072 10 1 0.367860
-- "CE1" "CR" 0 1 131072 11 6 -0.069000
-- "HE1" "H5" 0 1 131072 12 1 0.195860
-- "NE2" "NA" 0 1 131072 13 7 0.034660
-- "HE2" "H" 0 1 131072 14 1 0.297530
-- "CD2" "CW" 0 1 131072 15 6 -0.181280
-- "HD2" "H4" 0 1 131072 16 1 0.150240
-- "C" "C" 0 1 131072 17 6 0.705530
-- "O" "O2" 0 1 131072 18 8 -0.822990
-- "OXT" "O2" 0 1 131072 19 8 -0.822990
--!entry.CHIP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CHIP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHIP.unit.childsequence single int
-- 2
--!entry.CHIP.unit.connect array int
-- 1
-- 0
--!entry.CHIP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 17 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 15 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 17 18 1
-- 17 19 1
--!entry.CHIP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.CHIP.unit.name single str
-- "CHIP"
--!entry.CHIP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CHIP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CHIP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CHIP" 1 20 1 "p" 0
--!entry.CHIP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CHIP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CHIP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.CILE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.287930
-- "HA" "H1" 0 1 131072 4 1 0.135390
-- "CB" "CT" 0 1 131072 5 6 0.357940
-- "HB" "HC" 0 1 131072 6 1 -0.079320
-- "CG2" "CT" 0 1 131072 7 6 -0.501190
-- "HG21" "HC" 0 1 131072 8 1 0.140430
-- "HG22" "HC" 0 1 131072 9 1 0.140430
-- "HG23" "HC" 0 1 131072 10 1 0.140430
-- "CG1" "CT" 0 1 131072 11 6 -0.081150
-- "HG12" "HC" 0 1 131072 12 1 0.048560
-- "HG13" "HC" 0 1 131072 13 1 0.048560
-- "CD1" "CT" 0 1 131072 14 6 -0.094950
-- "HD11" "HC" 0 1 131072 15 1 0.028620
-- "HD12" "HC" 0 1 131072 16 1 0.028620
-- "HD13" "HC" 0 1 131072 17 1 0.028620
-- "C" "C" 0 1 131072 18 6 0.705530
-- "O" "O2" 0 1 131072 19 8 -0.822990
-- "OXT" "O2" 0 1 131072 20 8 -0.822990
--!entry.CILE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CILE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CILE.unit.childsequence single int
-- 2
--!entry.CILE.unit.connect array int
-- 1
-- 0
--!entry.CILE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 18 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 18 19 1
-- 18 20 1
--!entry.CILE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
--!entry.CILE.unit.name single str
-- "CILE"
--!entry.CILE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.552136 3.620733 1.245168
-- 2.470128 3.752486 1.245640
-- 3.970045 2.845728 2.490296
-- 5.052053 2.713974 2.490763
-- 3.671561 3.399208 3.380615
-- 3.485650 1.869275 2.490737
-- 4.230204 4.986694 1.245169
-- 5.312310 4.855746 1.245164
-- 3.931820 5.541027 0.355348
-- 3.812294 5.761632 2.490339
-- 4.110777 5.208104 3.380628
-- 4.296689 6.738085 2.490833
-- 2.730286 5.893383 2.490813
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CILE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CILE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CILE" 1 21 1 "p" 0
--!entry.CILE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CILE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CILE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
--!entry.CLEU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.151630
-- "HA" "H1" 0 1 131072 4 1 0.080730
-- "CB" "CT" 0 1 131072 5 6 -0.251240
-- "HB2" "HC" 0 1 131072 6 1 0.113740
-- "HB3" "HC" 0 1 131072 7 1 0.113740
-- "CG" "CT" 0 1 131072 8 6 0.579270
-- "HG" "HC" 0 1 131072 9 1 -0.096890
-- "CD1" "CT" 0 1 131072 10 6 -0.760610
-- "HD11" "HC" 0 1 131072 11 1 0.197760
-- "HD12" "HC" 0 1 131072 12 1 0.197760
-- "HD13" "HC" 0 1 131072 13 1 0.197760
-- "CD2" "CT" 0 1 131072 14 6 -0.760610
-- "HD21" "HC" 0 1 131072 15 1 0.197760
-- "HD22" "HC" 0 1 131072 16 1 0.197760
-- "HD23" "HC" 0 1 131072 17 1 0.197760
-- "C" "C" 0 1 131072 18 6 0.705530
-- "O" "O2" 0 1 131072 19 8 -0.822990
-- "OXT" "O2" 0 1 131072 20 8 -0.822990
--!entry.CLEU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "CD2" "CT" 0 -1 0.0
-- "HD21" "HC" 0 -1 0.0
-- "HD22" "HC" 0 -1 0.0
-- "HD23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CLEU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLEU.unit.childsequence single int
-- 2
--!entry.CLEU.unit.connect array int
-- 1
-- 0
--!entry.CLEU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 18 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 14 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 18 19 1
-- 18 20 1
--!entry.CLEU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
--!entry.CLEU.unit.name single str
-- "CLEU"
--!entry.CLEU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.853429 5.762895 -0.062857
-- 2.773449 5.910113 -0.054557
-- 4.351513 6.732052 -0.090203
-- 4.134159 5.185704 -0.943846
-- 3.881105 5.817645 2.426721
-- 4.181626 5.279602 3.325774
-- 4.379198 6.786825 2.400363
-- 2.801135 5.964881 2.435959
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CLEU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CLEU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CLEU" 1 21 1 "p" 0
--!entry.CLEU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CLEU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLEU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
--!entry.CLYN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.163200
-- "HA" "H1" 0 1 131072 4 1 0.095860
-- "CB" "CT" 0 1 131072 5 6 0.095690
-- "HB2" "HC" 0 1 131072 6 1 -0.015960
-- "HB3" "HC" 0 1 131072 7 1 -0.015960
-- "CG" "CT" 0 1 131072 8 6 0.018310
-- "HG2" "HC" 0 1 131072 9 1 0.010750
-- "HG3" "HC" 0 1 131072 10 1 0.010750
-- "CD" "CT" 0 1 131072 11 6 -0.229410
-- "HD2" "HC" 0 1 131072 12 1 0.104310
-- "HD3" "HC" 0 1 131072 13 1 0.104310
-- "CE" "CT" 0 1 131072 14 6 0.528910
-- "HE2" "H1" 0 1 131072 15 1 -0.110750
-- "HE3" "H1" 0 1 131072 16 1 -0.110750
-- "NZ" "NT" 0 1 131072 17 7 -0.980200
-- "HZ2" "H" 0 1 131072 18 1 0.355200
-- "HZ3" "H" 0 1 131072 19 1 0.355200
-- "C" "C" 0 1 131072 20 6 0.705530
-- "O" "O2" 0 1 131072 21 8 -0.822990
-- "OXT" "O2" 0 1 131072 22 8 -0.822990
--!entry.CLYN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "H1" 0 -1 0.0
-- "HE3" "H1" 0 -1 0.0
-- "NZ" "NT" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CLYN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLYN.unit.childsequence single int
-- 2
--!entry.CLYN.unit.connect array int
-- 1
-- 0
--!entry.CLYN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 20 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 17 18 1
-- 17 19 1
-- 20 21 1
-- 20 22 1
--!entry.CLYN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
--!entry.CLYN.unit.name single str
-- "CLYN"
--!entry.CLYN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CLYN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CLYN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CLYN" 1 23 1 "p" 0
--!entry.CLYN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CLYN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLYN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CLYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.185190
-- "HA" "H1" 0 1 131072 4 1 0.120990
-- "CB" "CT" 0 1 131072 5 6 0.035190
-- "HB2" "HC" 0 1 131072 6 1 0.015850
-- "HB3" "HC" 0 1 131072 7 1 0.015850
-- "CG" "CT" 0 1 131072 8 6 -0.039190
-- "HG2" "HC" 0 1 131072 9 1 0.047540
-- "HG3" "HC" 0 1 131072 10 1 0.047540
-- "CD" "CT" 0 1 131072 11 6 -0.190030
-- "HD2" "HC" 0 1 131072 12 1 0.094440
-- "HD3" "HC" 0 1 131072 13 1 0.094440
-- "CE" "CT" 0 1 131072 14 6 0.457400
-- "HE2" "HP" 0 1 131072 15 1 -0.049110
-- "HE3" "HP" 0 1 131072 16 1 -0.049110
-- "NZ" "N3" 0 1 131072 17 7 -0.371640
-- "HZ1" "H" 0 1 131072 18 1 0.336030
-- "HZ2" "H" 0 1 131072 19 1 0.336030
-- "HZ3" "H" 0 1 131072 20 1 0.336030
-- "C" "C" 0 1 131072 21 6 0.705530
-- "O" "O2" 0 1 131072 22 8 -0.822990
-- "OXT" "O2" 0 1 131072 23 8 -0.822990
--!entry.CLYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "HP" 0 -1 0.0
-- "HE3" "HP" 0 -1 0.0
-- "NZ" "N3" 0 -1 0.0
-- "HZ1" "H" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CLYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLYS.unit.childsequence single int
-- 2
--!entry.CLYS.unit.connect array int
-- 1
-- 0
--!entry.CLYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 21 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 17 18 1
-- 17 19 1
-- 17 20 1
-- 21 22 1
-- 21 23 1
--!entry.CLYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
--!entry.CLYS.unit.name single str
-- "CLYS"
--!entry.CLYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.478085 7.453366 4.409628
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CLYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CLYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CLYS" 1 24 1 "p" 0
--!entry.CLYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CLYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CLYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CMET.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.171820
-- "HA" "H1" 0 1 131072 4 1 0.129660
-- "CB" "CT" 0 1 131072 5 6 0.250160
-- "HB2" "HC" 0 1 131072 6 1 -0.026630
-- "HB3" "HC" 0 1 131072 7 1 -0.026630
-- "CG" "CT" 0 1 131072 8 6 -0.366710
-- "HG2" "H1" 0 1 131072 9 1 0.160270
-- "HG3" "H1" 0 1 131072 10 1 0.160270
-- "SD" "S" 0 1 131072 11 16 -0.122120
-- "CE" "CT" 0 1 131072 12 6 -0.263690
-- "HE1" "H1" 0 1 131072 13 1 0.110100
-- "HE2" "H1" 0 1 131072 14 1 0.110100
-- "HE3" "H1" 0 1 131072 15 1 0.110100
-- "C" "C" 0 1 131072 16 6 0.705530
-- "O" "O2" 0 1 131072 17 8 -0.822990
-- "OXT" "O2" 0 1 131072 18 8 -0.822990
--!entry.CMET.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "H1" 0 -1 0.0
-- "HG3" "H1" 0 -1 0.0
-- "SD" "S" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE1" "H1" 0 -1 0.0
-- "HE2" "H1" 0 -1 0.0
-- "HE3" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CMET.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CMET.unit.childsequence single int
-- 2
--!entry.CMET.unit.connect array int
-- 1
-- 0
--!entry.CMET.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 12 13 1
-- 12 14 1
-- 12 15 1
-- 16 17 1
-- 16 18 1
--!entry.CMET.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.CMET.unit.name single str
-- "CMET"
--!entry.CMET.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.817309 5.981266 2.651708
-- 4.753212 7.463128 2.340949
-- 4.433582 7.904044 1.396741
-- 4.585907 8.175299 3.148985
-- 5.814074 7.218763 2.286554
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CMET.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CMET.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CMET" 1 19 1 "p" 0
--!entry.CMET.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CMET.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CMET.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.CPHE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.072690
-- "HA" "H1" 0 1 131072 4 1 0.053080
-- "CB" "CT" 0 1 131072 5 6 -0.213480
-- "HB2" "HC" 0 1 131072 6 1 0.116210
-- "HB3" "HC" 0 1 131072 7 1 0.116210
-- "CG" "CA" 0 1 131072 8 6 0.197950
-- "CD1" "CA" 0 1 131072 9 6 -0.219910
-- "HD1" "HA" 0 1 131072 10 1 0.142120
-- "CE1" "CA" 0 1 131072 11 6 -0.084720
-- "HE1" "HA" 0 1 131072 12 1 0.108500
-- "CZ" "CA" 0 1 131072 13 6 -0.128160
-- "HZ" "HA" 0 1 131072 14 1 0.091960
-- "CE2" "CA" 0 1 131072 15 6 -0.084720
-- "HE2" "HA" 0 1 131072 16 1 0.108500
-- "CD2" "CA" 0 1 131072 17 6 -0.219910
-- "HD2" "HA" 0 1 131072 18 1 0.142120
-- "C" "C" 0 1 131072 19 6 0.705530
-- "O" "O2" 0 1 131072 20 8 -0.822990
-- "OXT" "O2" 0 1 131072 21 8 -0.822990
--!entry.CPHE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "HZ" "HA" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CPHE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CPHE.unit.childsequence single int
-- 2
--!entry.CPHE.unit.connect array int
-- 1
-- 0
--!entry.CPHE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 19 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 17 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 17 1
-- 17 18 1
-- 19 20 1
-- 19 21 1
--!entry.CPHE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
--!entry.CPHE.unit.name single str
-- "CPHE"
--!entry.CPHE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.911613 5.857250 2.409890
-- 3.236123 5.513843 3.193398
-- 4.490014 7.129513 2.492354
-- 4.264853 7.776651 3.340066
-- 5.357616 7.570591 1.486016
-- 5.807943 8.561138 1.550220
-- 5.646818 6.739407 0.397211
-- 6.322309 7.082817 -0.386295
-- 5.068419 5.467143 0.314744
-- 5.293584 4.820007 -0.532968
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CPHE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CPHE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CPHE" 1 22 1 "p" 0
--!entry.CPHE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CPHE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CPHE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CPRO.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.251210
-- "CD" "CT" 0 1 131072 2 6 0.062560
-- "HD2" "H1" 0 1 131072 3 1 0.022030
-- "HD3" "H1" 0 1 131072 4 1 0.022010
-- "CG" "CT" 0 1 131072 5 6 0.066380
-- "HG2" "HC" 0 1 131072 6 1 0.007490
-- "HG3" "HC" 0 1 131072 7 1 0.007490
-- "CB" "CT" 0 1 131072 8 6 0.069820
-- "HB2" "HC" 0 1 131072 9 1 0.013210
-- "HB3" "HC" 0 1 131072 10 1 0.013210
-- "CA" "CT" 0 1 131072 11 6 -0.200450
-- "HA" "H1" 0 1 131072 12 1 0.107910
-- "C" "C" 0 1 131072 13 6 0.705530
-- "O" "O2" 0 1 131072 14 8 -0.822990
-- "OXT" "O2" 0 1 131072 15 8 -0.822990
--!entry.CPRO.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "H1" 0 -1 0.0
-- "HD3" "H1" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CPRO.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CPRO.unit.childsequence single int
-- 2
--!entry.CPRO.unit.connect array int
-- 1
-- 0
--!entry.CPRO.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 11 1
-- 2 3 1
-- 2 4 1
-- 2 5 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
--!entry.CPRO.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
--!entry.CPRO.unit.name single str
-- "CPRO"
--!entry.CPRO.unit.positions table  dbl x  dbl y  dbl z
-- 3.326834 1.557389 -1.603945E-06
-- 4.302147 0.476598 0.080119
-- 4.419998 0.019283 -0.902263
-- 3.955888 -0.274040 0.790574
-- 5.547126 1.172441 0.544693
-- 6.413549 0.741636 0.042879
-- 5.652950 1.047934 1.622376
-- 5.369091 2.628184 0.185227
-- 5.969289 2.861861 -0.694123
-- 5.690642 3.251038 1.019947
-- 3.933610 2.871277 -0.104508
-- 3.611470 3.488570 0.734106
-- 3.505164 3.526392 -1.409783
-- 2.754240 2.939065 -2.185412
-- 3.904907 4.650696 -1.704043
--!entry.CPRO.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CPRO.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CPRO" 1 16 1 "p" 0
--!entry.CPRO.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CPRO.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CPRO.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CSER.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.069940
-- "HA" "H1" 0 1 131072 4 1 0.110000
-- "CB" "CT" 0 1 131072 5 6 0.169960
-- "HB2" "H1" 0 1 131072 6 1 0.022900
-- "HB3" "H1" 0 1 131072 7 1 0.022900
-- "OG" "OH" 0 1 131072 8 8 -0.571310
-- "HG" "HO" 0 1 131072 9 1 0.368550
-- "C" "C" 0 1 131072 10 6 0.705530
-- "O" "O2" 0 1 131072 11 8 -0.822990
-- "OXT" "O2" 0 1 131072 12 8 -0.822990
--!entry.CSER.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "OG" "OH" 0 -1 0.0
-- "HG" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CSER.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CSER.unit.childsequence single int
-- 2
--!entry.CSER.unit.connect array int
-- 1
-- 0
--!entry.CSER.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 10 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 10 11 1
-- 10 12 1
--!entry.CSER.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.CSER.unit.name single str
-- "CSER"
--!entry.CSER.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.230753 4.925145 1.196917
-- 3.983305 5.433814 1.972562
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CSER.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CSER.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CSER" 1 13 1 "p" 0
--!entry.CSER.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CSER.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CSER.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CTHR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 0.019110
-- "HA" "H1" 0 1 131072 4 1 0.067720
-- "CB" "CT" 0 1 131072 5 6 0.444500
-- "HB" "H1" 0 1 131072 6 1 -0.106110
-- "CG2" "CT" 0 1 131072 7 6 -0.496090
-- "HG21" "HC" 0 1 131072 8 1 0.133070
-- "HG22" "HC" 0 1 131072 9 1 0.133070
-- "HG23" "HC" 0 1 131072 10 1 0.133070
-- "OG1" "OH" 0 1 131072 11 8 -0.724290
-- "HG1" "HO" 0 1 131072 12 1 0.449010
-- "C" "C" 0 1 131072 13 6 0.705530
-- "O" "O2" 0 1 131072 14 8 -0.822990
-- "OXT" "O2" 0 1 131072 15 8 -0.822990
--!entry.CTHR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "H1" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "OG1" "OH" 0 -1 0.0
-- "HG1" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CTHR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTHR.unit.childsequence single int
-- 2
--!entry.CTHR.unit.connect array int
-- 1
-- 0
--!entry.CTHR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 13 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 13 14 1
-- 13 15 1
--!entry.CTHR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
--!entry.CTHR.unit.name single str
-- "CTHR"
--!entry.CTHR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 4.075059 4.623017 1.205786
-- 2.065936 3.859425 1.244383
-- 1.567127 2.890627 1.271209
-- 1.784431 4.436953 2.124903
-- 1.764699 4.397847 0.345796
-- 3.971501 2.947413 2.411212
-- 3.724052 3.456082 3.186857
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CTHR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CTHR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CTHR" 1 16 1 "p" 0
--!entry.CTHR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CTHR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTHR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CTRP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.090040
-- "HA" "H1" 0 1 131072 4 1 0.084020
-- "CB" "CT" 0 1 131072 5 6 0.040520
-- "HB2" "HC" 0 1 131072 6 1 0.031680
-- "HB3" "HC" 0 1 131072 7 1 0.031680
-- "CG" "C*" 0 1 131072 8 6 -0.293840
-- "CD1" "CW" 0 1 131072 9 6 0.036620
-- "HD1" "H4" 0 1 131072 10 1 0.130250
-- "NE1" "NA" 0 1 131072 11 7 -0.473000
-- "HE1" "H" 0 1 131072 12 1 0.391490
-- "CE2" "CN" 0 1 131072 13 6 0.187500
-- "CZ2" "CA" 0 1 131072 14 6 -0.261570
-- "HZ2" "HA" 0 1 131072 15 1 0.183290
-- "CH2" "CA" 0 1 131072 16 6 -0.178280
-- "HH2" "HA" 0 1 131072 17 1 0.106010
-- "CZ3" "CA" 0 1 131072 18 6 -0.048150
-- "HZ3" "HA" 0 1 131072 19 1 0.086830
-- "CE3" "CA" 0 1 131072 20 6 -0.414910
-- "HE3" "HA" 0 1 131072 21 1 0.219040
-- "CD2" "CB" 0 1 131072 22 6 0.283920
-- "C" "C" 0 1 131072 23 6 0.705530
-- "O" "O2" 0 1 131072 24 8 -0.822990
-- "OXT" "O2" 0 1 131072 25 8 -0.822990
--!entry.CTRP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C*" 0 -1 0.0
-- "CD1" "CW" 0 -1 0.0
-- "HD1" "H4" 0 -1 0.0
-- "NE1" "NA" 0 -1 0.0
-- "HE1" "H" 0 -1 0.0
-- "CE2" "CN" 0 -1 0.0
-- "CZ2" "CA" 0 -1 0.0
-- "HZ2" "HA" 0 -1 0.0
-- "CH2" "CA" 0 -1 0.0
-- "HH2" "HA" 0 -1 0.0
-- "CZ3" "CA" 0 -1 0.0
-- "HZ3" "HA" 0 -1 0.0
-- "CE3" "CA" 0 -1 0.0
-- "HE3" "HA" 0 -1 0.0
-- "CD2" "CB" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CTRP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTRP.unit.childsequence single int
-- 2
--!entry.CTRP.unit.connect array int
-- 1
-- 0
--!entry.CTRP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 23 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 22 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 22 1
-- 14 15 1
-- 14 16 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 18 20 1
-- 20 21 1
-- 20 22 1
-- 23 24 1
-- 23 25 1
--!entry.CTRP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
-- "R" 1 "A" 25
--!entry.CTRP.unit.name single str
-- "CTRP"
--!entry.CTRP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 4.023453 5.931084 2.293240
-- 3.368841 5.705466 3.135071
-- 4.811943 7.073555 1.949808
-- 4.882921 7.922010 2.493118
-- 5.427347 6.842060 0.816764
-- 6.297161 7.689052 0.119605
-- 6.531230 8.676649 0.517050
-- 6.814091 7.187011 -1.069023
-- 7.498074 7.791857 -1.664362
-- 6.482659 5.953119 -1.505101
-- 6.897660 5.575648 -2.439654
-- 5.604041 5.117355 -0.785636
-- 5.358720 4.126570 -1.168080
-- 5.083390 5.623004 0.411545
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CTRP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CTRP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CTRP" 1 26 1 "p" 0
--!entry.CTRP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CTRP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTRP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.CTYR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.175550
-- "HA" "H1" 0 1 131072 4 1 0.121890
-- "CB" "CT" 0 1 131072 5 6 -0.093730
-- "HB2" "HC" 0 1 131072 6 1 0.086440
-- "HB3" "HC" 0 1 131072 7 1 0.086440
-- "CG" "CA" 0 1 131072 8 6 0.017450
-- "CD1" "CA" 0 1 131072 9 6 -0.128300
-- "HD1" "HA" 0 1 131072 10 1 0.137650
-- "CE1" "CA" 0 1 131072 11 6 -0.334250
-- "HE1" "HA" 0 1 131072 12 1 0.190120
-- "CZ" "CA" 0 1 131072 13 6 0.442000
-- "OH" "OH" 0 1 131072 14 8 -0.544620
-- "HH" "HO" 0 1 131072 15 1 0.382300
-- "CE2" "CA" 0 1 131072 16 6 -0.334250
-- "HE2" "HA" 0 1 131072 17 1 0.190120
-- "CD2" "CA" 0 1 131072 18 6 -0.128300
-- "HD2" "HA" 0 1 131072 19 1 0.137650
-- "C" "C" 0 1 131072 20 6 0.705530
-- "O" "O2" 0 1 131072 21 8 -0.822990
-- "OXT" "O2" 0 1 131072 22 8 -0.822990
--!entry.CTYR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "OH" "OH" 0 -1 0.0
-- "HH" "HO" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CTYR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTYR.unit.childsequence single int
-- 2
--!entry.CTYR.unit.connect array int
-- 1
-- 0
--!entry.CTYR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 20 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 18 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 16 1
-- 14 15 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 20 21 1
-- 20 22 1
--!entry.CTYR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
--!entry.CTYR.unit.name single str
-- "CTYR"
--!entry.CTYR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 4.059927 5.918911 2.227280
-- 3.400108 5.668218 3.057877
-- 4.699998 7.163547 2.192791
-- 4.538522 7.881891 2.996538
-- 5.547471 7.485542 1.125970
-- 6.169255 8.694617 1.092468
-- 5.956327 9.246984 1.848214
-- 5.754875 6.562900 0.093635
-- 6.414694 6.813595 -0.736962
-- 5.114806 5.318263 0.128119
-- 5.276286 4.599920 -0.675627
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CTYR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CTYR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CTYR" 1 23 1 "p" 0
--!entry.CTYR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CTYR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CTYR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CVAL.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.213060
-- "HA" "H1" 0 1 131072 4 1 0.122010
-- "CB" "CT" 0 1 131072 5 6 0.550920
-- "HB" "HC" 0 1 131072 6 1 -0.083650
-- "CG1" "CT" 0 1 131072 7 6 -0.705720
-- "HG11" "HC" 0 1 131072 8 1 0.181380
-- "HG12" "HC" 0 1 131072 9 1 0.181380
-- "HG13" "HC" 0 1 131072 10 1 0.181380
-- "CG2" "CT" 0 1 131072 11 6 -0.705720
-- "HG21" "HC" 0 1 131072 12 1 0.181380
-- "HG22" "HC" 0 1 131072 13 1 0.181380
-- "HG23" "HC" 0 1 131072 14 1 0.181380
-- "C" "C" 0 1 131072 15 6 0.705530
-- "O" "O2" 0 1 131072 16 8 -0.822990
-- "OXT" "O2" 0 1 131072 17 8 -0.822990
--!entry.CVAL.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG11" "HC" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O2" 0 -1 0.0
-- "OXT" "O2" 0 -1 0.0
--!entry.CVAL.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CVAL.unit.childsequence single int
-- 2
--!entry.CVAL.unit.connect array int
-- 1
-- 0
--!entry.CVAL.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 15 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 15 16 1
-- 15 17 1
--!entry.CVAL.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.CVAL.unit.name single str
-- "CVAL"
--!entry.CVAL.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.997712 2.900483 2.489542
-- 5.077693 2.753265 2.481244
-- 3.716972 3.477628 3.370558
-- 3.499630 1.931323 2.516834
-- 4.274186 5.009602 1.194577
-- 3.973781 5.548460 0.295972
-- 3.993559 5.587585 2.075079
-- 5.354271 4.863178 1.185788
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
-- 6.204455 3.702003 -2.420005E-06
--!entry.CVAL.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 0 0 0 0 0
--!entry.CVAL.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CVAL" 1 18 1 "p" 0
--!entry.CVAL.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CVAL.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CVAL.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NME.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.534190
-- "H" "H" 0 1 131072 2 1 0.339300
-- "CH3" "CT" 0 1 131072 3 6 0.044800
-- "HH31" "H1" 0 1 131072 4 1 0.050030
-- "HH32" "H1" 0 1 131072 5 1 0.050030
-- "HH33" "H1" 0 1 131072 6 1 0.050030
--!entry.NME.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CH3" "CT" 0 -1 0.0
-- "HH31" "H1" 0 -1 0.0
-- "HH32" "H1" 0 -1 0.0
-- "HH33" "H1" 0 -1 0.0
--!entry.NME.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NME.unit.childsequence single int
-- 2
--!entry.NME.unit.connect array int
-- 1
-- 0
--!entry.NME.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 6 1
--!entry.NME.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
--!entry.NME.unit.name single str
-- "NME"
--!entry.NME.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.211504 3.628554 2.348065E-06
-- 4.591993 2.943271 0.889822
-- 4.591988 2.943275 -0.889825
--!entry.NME.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 3 0 0 0 0
--!entry.NME.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NME" 1 7 1 "p" 0
--!entry.NME.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NME.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NME.unit.velocities table  dbl x  dbl y  dbl z
-- 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
-diff --git a/dat/leap/lib/aminontpol12.lib b/dat/leap/lib/aminontpol12.lib
-deleted file mode 100644
-index ead0d89..0000000
---- a/dat/leap/lib/aminontpol12.lib
-+++ /dev/null
-@@ -1,3839 +0,0 @@
--!!index array str
-- "ACE"
-- "NALA"
-- "NARG"
-- "NASH"
-- "NASN"
-- "NASP"
-- "NCYM"
-- "NCYS"
-- "NCYX"
-- "NGLH"
-- "NGLN"
-- "NGLU"
-- "NGLY"
-- "NHID"
-- "NHIE"
-- "NHIP"
-- "NILE"
-- "NLEU"
-- "NLYN"
-- "NLYS"
-- "NMET"
-- "NPHE"
-- "NPRO"
-- "NSER"
-- "NTHR"
-- "NTRP"
-- "NTYR"
-- "NVAL"
--!entry.ACE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "HH31" "HC" 0 1 131072 1 1 0.245320
-- "CH3" "CT" 0 1 131072 2 6 -0.841920
-- "HH32" "HC" 0 1 131072 3 1 0.245320
-- "HH33" "HC" 0 1 131072 4 1 0.245320
-- "C" "C" 0 1 131072 5 6 0.730100
-- "O" "O" 0 1 131072 6 8 -0.624140
--!entry.ACE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "HH31" "HC" 0 -1 0.0
-- "CH3" "CT" 0 -1 0.0
-- "HH32" "HC" 0 -1 0.0
-- "HH33" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ACE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ACE.unit.childsequence single int
-- 2
--!entry.ACE.unit.connect array int
-- 0
-- 5
--!entry.ACE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 2 3 1
-- 2 4 1
-- 2 5 1
-- 5 6 1
--!entry.ACE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
--!entry.ACE.unit.name single str
-- "ACE"
--!entry.ACE.unit.positions table  dbl x  dbl y  dbl z
-- 2.000001 1.000000 -1.346410E-06
-- 2.000001 2.090000 1.211769E-07
-- 1.486264 2.453849 0.889824
-- 1.486259 2.453852 -0.889820
-- 3.427420 2.640795 -2.981008E-06
-- 4.390580 1.877406 -6.602402E-06
--!entry.ACE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 5 0 0 0 0
--!entry.ACE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ACE" 1 7 1 "p" 0
--!entry.ACE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ACE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ACE.unit.velocities table  dbl x  dbl y  dbl z
-- 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
--!entry.NALA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.062490
-- "HA" "HP" 0 1 131072 6 1 0.052310
-- "CB" "CT" 0 1 131072 7 6 -0.183710
-- "HB1" "HC" 0 1 131072 8 1 0.085560
-- "HB2" "HC" 0 1 131072 9 1 0.085560
-- "HB3" "HC" 0 1 131072 10 1 0.085560
-- "C" "C" 0 1 131072 11 6 0.670480
-- "O" "O" 0 1 131072 12 8 -0.583250
--!entry.NALA.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB1" "HC" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NALA.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NALA.unit.childsequence single int
-- 2
--!entry.NALA.unit.connect array int
-- 0
-- 11
--!entry.NALA.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
--!entry.NALA.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.NALA.unit.name single str
-- "NALA"
--!entry.NALA.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 3.877484 3.115795 2.131197
-- 4.075059 4.623017 1.205786
-- 2.496995 3.801075 1.241379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NALA.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 11 0 0 0 0
--!entry.NALA.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NALA" 1 13 1 "p" 0
--!entry.NALA.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NALA.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NALA.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.NARG.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.086660
-- "HA" "HP" 0 1 131072 6 1 0.033450
-- "CB" "CT" 0 1 131072 7 6 0.605740
-- "HB2" "HC" 0 1 131072 8 1 -0.089670
-- "HB3" "HC" 0 1 131072 9 1 -0.111750
-- "CG" "CT" 0 1 131072 10 6 -0.639700
-- "HG2" "HC" 0 1 131072 11 1 0.145340
-- "HG3" "HC" 0 1 131072 12 1 0.145340
-- "CD" "CT" 0 1 131072 13 6 0.616090
-- "HD2" "H1" 0 1 131072 14 1 -0.083600
-- "HD3" "H1" 0 1 131072 15 1 -0.083600
-- "NE" "N2" 0 1 131072 16 7 -0.781830
-- "HE" "H" 0 1 131072 17 1 0.416010
-- "CZ" "CA" 0 1 131072 18 6 1.114550
-- "NH1" "N2" 0 1 131072 19 7 -0.955440
-- "HH11" "H" 0 1 131072 20 1 0.443490
-- "HH12" "H" 0 1 131072 21 1 0.443490
-- "NH2" "N2" 0 1 131072 22 7 -0.955440
-- "HH21" "H" 0 1 131072 23 1 0.443490
-- "HH22" "H" 0 1 131072 24 1 0.443490
-- "C" "C" 0 1 131072 25 6 0.670480
-- "O" "O" 0 1 131072 26 8 -0.583250
--!entry.NARG.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "H1" 0 -1 0.0
-- "HD3" "H1" 0 -1 0.0
-- "NE" "N2" 0 -1 0.0
-- "HE" "H" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "NH1" "N2" 0 -1 0.0
-- "HH11" "H" 0 -1 0.0
-- "HH12" "H" 0 -1 0.0
-- "NH2" "N2" 0 -1 0.0
-- "HH21" "H" 0 -1 0.0
-- "HH22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NARG.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NARG.unit.childsequence single int
-- 2
--!entry.NARG.unit.connect array int
-- 0
-- 25
--!entry.NARG.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 25 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 13 16 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 18 22 1
-- 19 20 1
-- 19 21 1
-- 22 23 1
-- 22 24 1
-- 25 26 1
--!entry.NARG.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
-- "R" 1 "A" 25
-- "R" 1 "A" 26
--!entry.NARG.unit.name single str
-- "NARG"
--!entry.NARG.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.540320 7.142723 2.424483
-- 5.151805 7.375492 1.655065
-- 4.364284 8.040989 3.389382
-- 3.575026 7.807606 4.434133
-- 3.088949 6.925423 4.508848
-- 3.465367 8.513631 5.147998
-- 5.006254 9.201287 3.286991
-- 5.604855 9.375325 2.492329
-- 4.892216 9.903045 4.004368
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NARG.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 25 0 0 0 0
--!entry.NARG.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NARG" 1 27 1 "p" 0
--!entry.NARG.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NARG.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NARG.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.NASH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 0.084490
-- "HA" "HP" 0 1 131072 6 1 0.002600
-- "CB" "CT" 0 1 131072 7 6 -0.222150
-- "HB2" "HC" 0 1 131072 8 1 0.136250
-- "HB3" "HC" 0 1 131072 9 1 0.136250
-- "CG" "C" 0 1 131072 10 6 0.615590
-- "OD1" "O" 0 1 131072 11 8 -0.553020
-- "OD2" "OH" 0 1 131072 12 8 -0.580780
-- "HD2" "HO" 0 1 131072 13 1 0.443560
-- "C" "C" 0 1 131072 14 6 0.670480
-- "O" "O" 0 1 131072 15 8 -0.583250
--!entry.NASH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "OD2" "OH" 0 -1 0.0
-- "HD2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NASH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASH.unit.childsequence single int
-- 2
--!entry.NASH.unit.connect array int
-- 0
-- 14
--!entry.NASH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 14 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 12 13 1
-- 14 15 1
--!entry.NASH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
--!entry.NASH.unit.name single str
-- "NASH"
--!entry.NASH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.742902 5.987179 1.652920
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NASH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 14 0 0 0 0
--!entry.NASH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NASH" 1 16 1 "p" 0
--!entry.NASH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NASH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NASN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 0.009080
-- "HA" "HP" 0 1 131072 6 1 0.021090
-- "CB" "CT" 0 1 131072 7 6 -0.279860
-- "HB2" "HC" 0 1 131072 8 1 0.139080
-- "HB3" "HC" 0 1 131072 9 1 0.139080
-- "CG" "C" 0 1 131072 10 6 0.649780
-- "OD1" "O" 0 1 131072 11 8 -0.558030
-- "ND2" "N" 0 1 131072 12 7 -0.826350
-- "HD21" "H" 0 1 131072 13 1 0.384460
-- "HD22" "H" 0 1 131072 14 1 0.384460
-- "C" "C" 0 1 131072 15 6 0.670480
-- "O" "O" 0 1 131072 16 8 -0.583250
--!entry.NASN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "ND2" "N" 0 -1 0.0
-- "HD21" "H" 0 -1 0.0
-- "HD22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NASN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASN.unit.childsequence single int
-- 2
--!entry.NASN.unit.connect array int
-- 0
-- 15
--!entry.NASN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 15 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 12 13 1
-- 12 14 1
-- 15 16 1
--!entry.NASN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.NASN.unit.name single str
-- "NASN"
--!entry.NASN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.253700 5.017112 1.232144
-- 5.005299 5.340406 0.315072
-- 3.984885 5.817909 2.265917
-- 4.408015 6.733702 2.314743
-- 3.359611 5.504297 2.994464
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NASN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 15 0 0 0 0
--!entry.NASN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NASN" 1 17 1 "p" 0
--!entry.NASN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NASN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NASP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.021580
-- "HA" "HP" 0 1 131072 6 1 -0.015560
-- "CB" "CT" 0 1 131072 7 6 -0.319940
-- "HB2" "HC" 0 1 131072 8 1 0.089360
-- "HB3" "HC" 0 1 131072 9 1 0.089360
-- "CG" "C" 0 1 131072 10 6 0.883310
-- "OD1" "O2" 0 1 131072 11 8 -0.821080
-- "OD2" "O2" 0 1 131072 12 8 -0.821080
-- "C" "C" 0 1 131072 13 6 0.670480
-- "O" "O" 0 1 131072 14 8 -0.583250
--!entry.NASP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O2" 0 -1 0.0
-- "OD2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NASP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASP.unit.childsequence single int
-- 2
--!entry.NASP.unit.connect array int
-- 0
-- 13
--!entry.NASP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 13 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 13 14 1
--!entry.NASP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
--!entry.NASP.unit.name single str
-- "NASP"
--!entry.NASP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NASP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 13 0 0 0 0
--!entry.NASP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NASP" 1 15 1 "p" 0
--!entry.NASP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NASP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NASP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
--!entry.NCYM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.141590
-- "HA" "HP" 0 1 131072 6 1 0.070220
-- "CB" "CT" 0 1 131072 7 6 0.112010
-- "HB2" "H1" 0 1 131072 8 1 -0.023100
-- "HB3" "H1" 0 1 131072 9 1 -0.023100
-- "SG" "SH" 0 1 131072 10 16 -0.931650
-- "C" "C" 0 1 131072 11 6 0.670480
-- "O" "O" 0 1 131072 12 8 -0.583250
--!entry.NCYM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NCYM.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYM.unit.childsequence single int
-- 2
--!entry.NCYM.unit.connect array int
-- 0
-- 11
--!entry.NCYM.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
--!entry.NCYM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.NCYM.unit.name single str
-- "NCYM"
--!entry.NCYM.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NCYM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 11 0 0 0 0
--!entry.NCYM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NCYM" 1 13 1 "p" 0
--!entry.NCYM.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NCYM.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYM.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.NCYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.008690
-- "HA" "HP" 0 1 131072 6 1 0.055730
-- "CB" "CT" 0 1 131072 7 6 -0.028460
-- "HB2" "H1" 0 1 131072 8 1 0.068320
-- "HB3" "H1" 0 1 131072 9 1 0.068320
-- "SG" "SH" 0 1 131072 10 16 -0.250480
-- "HG" "HS" 0 1 131072 11 1 0.158050
-- "C" "C" 0 1 131072 12 6 0.670480
-- "O" "O" 0 1 131072 13 8 -0.583250
--!entry.NCYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "HG" "HS" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NCYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYS.unit.childsequence single int
-- 2
--!entry.NCYS.unit.connect array int
-- 0
-- 12
--!entry.NCYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 12 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 12 13 1
--!entry.NCYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
--!entry.NCYS.unit.name single str
-- "NCYS"
--!entry.NCYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 3.725392 5.622018 2.517640
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NCYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 12 0 0 0 0
--!entry.NCYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NCYS" 1 14 1 "p" 0
--!entry.NCYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NCYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.NCYX.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.016590
-- "HA" "HP" 0 1 131072 6 1 0.026230
-- "CB" "CT" 0 1 131072 7 6 -0.036490
-- "HB2" "H1" 0 1 131072 8 1 0.084950
-- "HB3" "H1" 0 1 131072 9 1 0.084950
-- "SG" "S" 0 1 131072 10 16 -0.080260
-- "C" "C" 0 1 131072 11 6 0.670480
-- "O" "O" 0 1 131072 12 8 -0.583250
--!entry.NCYX.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "S" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NCYX.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYX.unit.childsequence single int
-- 2
--!entry.NCYX.unit.connect array int
-- 0
-- 11
--!entry.NCYX.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
--!entry.NCYX.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.NCYX.unit.name single str
-- "NCYX"
--!entry.NCYX.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NCYX.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 11 10 0 0 0
--!entry.NCYX.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NCYX" 1 13 1 "p" 0
--!entry.NCYX.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NCYX.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NCYX.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.NGLH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.058830
-- "HA" "HP" 0 1 131072 6 1 0.038110
-- "CB" "CT" 0 1 131072 7 6 0.146800
-- "HB2" "HC" 0 1 131072 8 1 0.015120
-- "HB3" "HC" 0 1 131072 9 1 0.015120
-- "CG" "CT" 0 1 131072 10 6 -0.424760
-- "HG2" "HC" 0 1 131072 11 1 0.200810
-- "HG3" "HC" 0 1 131072 12 1 0.200810
-- "CD" "C" 0 1 131072 13 6 0.647590
-- "OE1" "O" 0 1 131072 14 8 -0.569530
-- "OE2" "OH" 0 1 131072 15 8 -0.601150
-- "HE2" "HO" 0 1 131072 16 1 0.452700
-- "C" "C" 0 1 131072 17 6 0.670480
-- "O" "O" 0 1 131072 18 8 -0.583250
--!entry.NGLH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "OE2" "OH" 0 -1 0.0
-- "HE2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NGLH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLH.unit.childsequence single int
-- 2
--!entry.NGLH.unit.connect array int
-- 0
-- 17
--!entry.NGLH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 17 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 17 18 1
--!entry.NGLH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.NGLH.unit.name single str
-- "NGLH"
--!entry.NGLH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 2.710526 6.996624 3.166684
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NGLH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 17 0 0 0 0
--!entry.NGLH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NGLH" 1 19 1 "p" 0
--!entry.NGLH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NGLH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.NGLN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.176770
-- "HA" "HP" 0 1 131072 6 1 0.074450
-- "CB" "CT" 0 1 131072 7 6 0.367300
-- "HB2" "HC" 0 1 131072 8 1 -0.042440
-- "HB3" "HC" 0 1 131072 9 1 -0.042440
-- "CG" "CT" 0 1 131072 10 6 -0.651590
-- "HG2" "HC" 0 1 131072 11 1 0.230560
-- "HG3" "HC" 0 1 131072 12 1 0.230560
-- "CD" "C" 0 1 131072 13 6 0.855380
-- "OE1" "O" 0 1 131072 14 8 -0.671160
-- "NE2" "N" 0 1 131072 15 7 -0.907460
-- "HE21" "H" 0 1 131072 16 1 0.398200
-- "HE22" "H" 0 1 131072 17 1 0.398200
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.NGLN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "NE2" "N" 0 -1 0.0
-- "HE21" "H" 0 -1 0.0
-- "HE22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NGLN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLN.unit.childsequence single int
-- 2
--!entry.NGLN.unit.connect array int
-- 0
-- 18
--!entry.NGLN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 18 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 17 1
-- 18 19 1
--!entry.NGLN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.NGLN.unit.name single str
-- "NGLN"
--!entry.NGLN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.906976 5.848443 2.410302
-- 3.138962 5.408349 3.262893
-- 4.458856 7.061523 2.488333
-- 4.248434 7.659045 3.274966
-- 5.084281 7.376210 1.760379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NGLN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 18 0 0 0 0
--!entry.NGLN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NGLN" 1 20 1 "p" 0
--!entry.NGLN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NGLN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.NGLU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.277630
-- "HA" "HP" 0 1 131072 6 1 0.115460
-- "CB" "CT" 0 1 131072 7 6 0.687660
-- "HB2" "HC" 0 1 131072 8 1 -0.198680
-- "HB3" "HC" 0 1 131072 9 1 -0.198680
-- "CG" "CT" 0 1 131072 10 6 -0.615270
-- "HG2" "HC" 0 1 131072 11 1 0.173380
-- "HG3" "HC" 0 1 131072 12 1 0.173380
-- "CD" "C" 0 1 131072 13 6 0.808370
-- "OE1" "O2" 0 1 131072 14 8 -0.802600
-- "OE2" "O2" 0 1 131072 15 8 -0.802600
-- "C" "C" 0 1 131072 16 6 0.670480
-- "O" "O" 0 1 131072 17 8 -0.583250
--!entry.NGLU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O2" 0 -1 0.0
-- "OE2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NGLU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLU.unit.childsequence single int
-- 2
--!entry.NGLU.unit.connect array int
-- 0
-- 16
--!entry.NGLU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 16 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 16 17 1
--!entry.NGLU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.NGLU.unit.name single str
-- "NGLU"
--!entry.NGLU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NGLU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 16 0 0 0 0
--!entry.NGLU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NGLU" 1 18 1 "p" 0
--!entry.NGLU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NGLU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NGLY.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.170530
-- "HA2" "HP" 0 1 131072 6 1 0.116660
-- "HA3" "HP" 0 1 131072 7 1 0.116660
-- "C" "C" 0 1 131072 8 6 0.670480
-- "O" "O" 0 1 131072 9 8 -0.583250
--!entry.NGLY.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA2" "HP" 0 -1 0.0
-- "HA3" "HP" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NGLY.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLY.unit.childsequence single int
-- 2
--!entry.NGLY.unit.connect array int
-- 0
-- 8
--!entry.NGLY.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
--!entry.NGLY.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
--!entry.NGLY.unit.name single str
-- "NGLY"
--!entry.NGLY.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.671668 3.400125 0.889824
-- 5.483710 2.686702 -4.438857E-06
-- 5.993369 1.568360 -8.469843E-06
--!entry.NGLY.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 8 0 0 0 0
--!entry.NGLY.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NGLY" 1 10 1 "p" 0
--!entry.NGLY.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NGLY.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NGLY.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NHID.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.018360
-- "HA" "HP" 0 1 131072 6 1 0.005320
-- "CB" "CT" 0 1 131072 7 6 -0.207970
-- "HB2" "HC" 0 1 131072 8 1 0.122530
-- "HB3" "HC" 0 1 131072 9 1 0.122530
-- "CG" "CC" 0 1 131072 10 6 0.205880
-- "ND1" "NA" 0 1 131072 11 7 -0.380080
-- "HD1" "H" 0 1 131072 12 1 0.357430
-- "CE1" "CR" 0 1 131072 13 6 0.262300
-- "HE1" "H5" 0 1 131072 14 1 0.052860
-- "NE2" "NB" 0 1 131072 15 7 -0.525490
-- "CD2" "CV" 0 1 131072 16 6 -0.029750
-- "HD2" "H4" 0 1 131072 17 1 0.095590
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.NHID.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NB" 0 -1 0.0
-- "CD2" "CV" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NHID.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHID.unit.childsequence single int
-- 2
--!entry.NHID.unit.connect array int
-- 0
-- 18
--!entry.NHID.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 18 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 16 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 16 17 1
-- 18 19 1
--!entry.NHID.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.NHID.unit.name single str
-- "NHID"
--!entry.NHID.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NHID.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 18 0 0 0 0
--!entry.NHID.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NHID" 1 20 1 "p" 0
--!entry.NHID.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NHID.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHID.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.NHIE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.035930
-- "HA" "HP" 0 1 131072 6 1 0.022090
-- "CB" "CT" 0 1 131072 7 6 -0.326150
-- "HB2" "HC" 0 1 131072 8 1 0.147760
-- "HB3" "HC" 0 1 131072 9 1 0.147760
-- "CG" "CC" 0 1 131072 10 6 0.467290
-- "ND1" "NB" 0 1 131072 11 7 -0.678510
-- "CE1" "CR" 0 1 131072 12 6 0.312370
-- "HE1" "H5" 0 1 131072 13 1 0.042060
-- "NE2" "NA" 0 1 131072 14 7 -0.318040
-- "HE2" "H" 0 1 131072 15 1 0.341000
-- "CD2" "CW" 0 1 131072 16 6 -0.217930
-- "HD2" "H4" 0 1 131072 17 1 0.159020
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.NHIE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NB" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NHIE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHIE.unit.childsequence single int
-- 2
--!entry.NHIE.unit.connect array int
-- 0
-- 18
--!entry.NHIE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 18 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 16 1
-- 11 12 1
-- 12 13 1
-- 12 14 1
-- 14 15 1
-- 14 16 1
-- 16 17 1
-- 18 19 1
--!entry.NHIE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.NHIE.unit.name single str
-- "NHIE"
--!entry.NHIE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NHIE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 18 0 0 0 0
--!entry.NHIE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NHIE" 1 20 1 "p" 0
--!entry.NHIE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NHIE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHIE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.NHIP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 0.119410
-- "HA" "HP" 0 1 131072 6 1 -0.053970
-- "CB" "CT" 0 1 131072 7 6 -0.059690
-- "HB2" "HC" 0 1 131072 8 1 0.073300
-- "HB3" "HC" 0 1 131072 9 1 0.073300
-- "CG" "CC" 0 1 131072 10 6 0.259530
-- "ND1" "NA" 0 1 131072 11 7 -0.115370
-- "HD1" "H" 0 1 131072 12 1 0.355750
-- "CE1" "CR" 0 1 131072 13 6 -0.085390
-- "HE1" "H5" 0 1 131072 14 1 0.198640
-- "NE2" "NA" 0 1 131072 15 7 0.055360
-- "HE2" "H" 0 1 131072 16 1 0.293500
-- "CD2" "CW" 0 1 131072 17 6 -0.207090
-- "HD2" "H4" 0 1 131072 18 1 0.155510
-- "C" "C" 0 1 131072 19 6 0.670480
-- "O" "O" 0 1 131072 20 8 -0.583250
--!entry.NHIP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NHIP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHIP.unit.childsequence single int
-- 2
--!entry.NHIP.unit.connect array int
-- 0
-- 19
--!entry.NHIP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 19 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 17 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 17 1
-- 17 18 1
-- 19 20 1
--!entry.NHIP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
--!entry.NHIP.unit.name single str
-- "NHIP"
--!entry.NHIP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NHIP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 19 0 0 0 0
--!entry.NHIP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NHIP" 1 21 1 "p" 0
--!entry.NHIP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NHIP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NHIP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
--!entry.NILE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.229690
-- "HA" "HP" 0 1 131072 6 1 0.080520
-- "CB" "CT" 0 1 131072 7 6 0.455630
-- "HB" "HC" 0 1 131072 8 1 -0.113680
-- "CG2" "CT" 0 1 131072 9 6 -0.498950
-- "HG21" "HC" 0 1 131072 10 1 0.129740
-- "HG22" "HC" 0 1 131072 11 1 0.129740
-- "HG23" "HC" 0 1 131072 12 1 0.129740
-- "CG1" "CT" 0 1 131072 13 6 -0.144720
-- "HG12" "HC" 0 1 131072 14 1 0.066780
-- "HG13" "HC" 0 1 131072 15 1 0.066780
-- "CD1" "CT" 0 1 131072 16 6 -0.134770
-- "HD11" "HC" 0 1 131072 17 1 0.041890
-- "HD12" "HC" 0 1 131072 18 1 0.041890
-- "HD13" "HC" 0 1 131072 19 1 0.041890
-- "C" "C" 0 1 131072 20 6 0.670480
-- "O" "O" 0 1 131072 21 8 -0.583250
--!entry.NILE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NILE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NILE.unit.childsequence single int
-- 2
--!entry.NILE.unit.connect array int
-- 0
-- 20
--!entry.NILE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 20 1
-- 7 8 1
-- 7 9 1
-- 7 13 1
-- 9 10 1
-- 9 11 1
-- 9 12 1
-- 13 14 1
-- 13 15 1
-- 13 16 1
-- 16 17 1
-- 16 18 1
-- 16 19 1
-- 20 21 1
--!entry.NILE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
--!entry.NILE.unit.name single str
-- "NILE"
--!entry.NILE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.552136 3.620733 1.245168
-- 2.470128 3.752486 1.245640
-- 3.970045 2.845728 2.490296
-- 5.052053 2.713974 2.490763
-- 3.671561 3.399208 3.380615
-- 3.485650 1.869275 2.490737
-- 4.230204 4.986694 1.245169
-- 3.931820 5.541027 0.355348
-- 5.312310 4.855746 1.245164
-- 3.812294 5.761632 2.490339
-- 4.110777 5.208104 3.380628
-- 4.296689 6.738085 2.490833
-- 2.730286 5.893383 2.490813
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NILE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 20 0 0 0 0
--!entry.NILE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NILE" 1 22 1 "p" 0
--!entry.NILE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NILE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NILE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NLEU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.048190
-- "HA" "HP" 0 1 131072 6 1 0.009070
-- "CB" "CT" 0 1 131072 7 6 -0.232000
-- "HB2" "HC" 0 1 131072 8 1 0.091230
-- "HB3" "HC" 0 1 131072 9 1 0.091230
-- "CG" "CT" 0 1 131072 10 6 0.595680
-- "HG" "HC" 0 1 131072 11 1 -0.106730
-- "CD1" "CT" 0 1 131072 12 6 -0.811380
-- "HD11" "HC" 0 1 131072 13 1 0.214210
-- "HD12" "HC" 0 1 131072 14 1 0.214210
-- "HD13" "HC" 0 1 131072 15 1 0.214210
-- "CD2" "CT" 0 1 131072 16 6 -0.811380
-- "HD21" "HC" 0 1 131072 17 1 0.214210
-- "HD22" "HC" 0 1 131072 18 1 0.214210
-- "HD23" "HC" 0 1 131072 19 1 0.214210
-- "C" "C" 0 1 131072 20 6 0.670480
-- "O" "O" 0 1 131072 21 8 -0.583250
--!entry.NLEU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "CD2" "CT" 0 -1 0.0
-- "HD21" "HC" 0 -1 0.0
-- "HD22" "HC" 0 -1 0.0
-- "HD23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NLEU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLEU.unit.childsequence single int
-- 2
--!entry.NLEU.unit.connect array int
-- 0
-- 20
--!entry.NLEU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 20 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 16 1
-- 12 13 1
-- 12 14 1
-- 12 15 1
-- 16 17 1
-- 16 18 1
-- 16 19 1
-- 20 21 1
--!entry.NLEU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
--!entry.NLEU.unit.name single str
-- "NLEU"
--!entry.NLEU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.853429 5.762895 -0.062857
-- 2.773449 5.910113 -0.054557
-- 4.351513 6.732052 -0.090203
-- 4.134159 5.185704 -0.943846
-- 3.881105 5.817645 2.426721
-- 4.181626 5.279602 3.325774
-- 4.379198 6.786825 2.400363
-- 2.801135 5.964881 2.435959
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NLEU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 20 0 0 0 0
--!entry.NLEU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NLEU" 1 22 1 "p" 0
--!entry.NLEU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NLEU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLEU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NLYN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.095720
-- "HA" "HP" 0 1 131072 6 1 0.049030
-- "CB" "CT" 0 1 131072 7 6 0.079910
-- "HB2" "HC" 0 1 131072 8 1 -0.013700
-- "HB3" "HC" 0 1 131072 9 1 -0.013700
-- "CG" "CT" 0 1 131072 10 6 0.022200
-- "HG2" "HC" 0 1 131072 11 1 0.016820
-- "HG3" "HC" 0 1 131072 12 1 0.016820
-- "CD" "CT" 0 1 131072 13 6 -0.303010
-- "HD2" "HC" 0 1 131072 14 1 0.123310
-- "HD3" "HC" 0 1 131072 15 1 0.123310
-- "CE" "CT" 0 1 131072 16 6 0.555520
-- "HE2" "HP" 0 1 131072 17 1 -0.113930
-- "HE3" "HP" 0 1 131072 18 1 -0.113930
-- "NZ" "NT" 0 1 131072 19 7 -0.979040
-- "HZ2" "H" 0 1 131072 20 1 0.354450
-- "HZ3" "H" 0 1 131072 21 1 0.354450
-- "C" "C" 0 1 131072 22 6 0.670480
-- "O" "O" 0 1 131072 23 8 -0.583250
--!entry.NLYN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "HP" 0 -1 0.0
-- "HE3" "HP" 0 -1 0.0
-- "NZ" "NT" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NLYN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLYN.unit.childsequence single int
-- 2
--!entry.NLYN.unit.connect array int
-- 0
-- 22
--!entry.NLYN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 22 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 13 16 1
-- 16 17 1
-- 16 18 1
-- 16 19 1
-- 19 20 1
-- 19 21 1
-- 22 23 1
--!entry.NLYN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
--!entry.NLYN.unit.name single str
-- "NLYN"
--!entry.NLYN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NLYN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 22 0 0 0 0
--!entry.NLYN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NLYN" 1 24 1 "p" 0
--!entry.NLYN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NLYN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLYN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NLYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.109440
-- "HA" "HP" 0 1 131072 6 1 0.074110
-- "CB" "CT" 0 1 131072 7 6 0.027560
-- "HB2" "HC" 0 1 131072 8 1 0.006150
-- "HB3" "HC" 0 1 131072 9 1 0.006150
-- "CG" "CT" 0 1 131072 10 6 -0.012430
-- "HG2" "HC" 0 1 131072 11 1 0.044300
-- "HG3" "HC" 0 1 131072 12 1 0.044300
-- "CD" "CT" 0 1 131072 13 6 -0.229220
-- "HD2" "HC" 0 1 131072 14 1 0.103290
-- "HD3" "HC" 0 1 131072 15 1 0.103290
-- "CE" "CT" 0 1 131072 16 6 0.454620
-- "HE2" "HP" 0 1 131072 17 1 -0.045920
-- "HE3" "HP" 0 1 131072 18 1 -0.045920
-- "NZ" "N3" 0 1 131072 19 7 -0.357710
-- "HZ1" "H" 0 1 131072 20 1 0.333220
-- "HZ2" "H" 0 1 131072 21 1 0.333220
-- "HZ3" "H" 0 1 131072 22 1 0.333220
-- "C" "C" 0 1 131072 23 6 0.670480
-- "O" "O" 0 1 131072 24 8 -0.583250
--!entry.NLYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "HP" 0 -1 0.0
-- "HE3" "HP" 0 -1 0.0
-- "NZ" "N3" 0 -1 0.0
-- "HZ1" "H" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NLYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLYS.unit.childsequence single int
-- 2
--!entry.NLYS.unit.connect array int
-- 0
-- 23
--!entry.NLYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 23 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 13 16 1
-- 16 17 1
-- 16 18 1
-- 16 19 1
-- 19 20 1
-- 19 21 1
-- 19 22 1
-- 23 24 1
--!entry.NLYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
--!entry.NLYS.unit.name single str
-- "NLYS"
--!entry.NLYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.478085 7.453366 4.409628
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NLYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 23 0 0 0 0
--!entry.NLYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NLYS" 1 25 1 "p" 0
--!entry.NLYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NLYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NLYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.NMET.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.097630
-- "HA" "HP" 0 1 131072 6 1 0.070210
-- "CB" "CT" 0 1 131072 7 6 0.275580
-- "HB2" "HC" 0 1 131072 8 1 -0.049150
-- "HB3" "HC" 0 1 131072 9 1 -0.049150
-- "CG" "CT" 0 1 131072 10 6 -0.318690
-- "HG2" "H1" 0 1 131072 11 1 0.142380
-- "HG3" "H1" 0 1 131072 12 1 0.142380
-- "SD" "S" 0 1 131072 13 16 -0.124640
-- "CE" "CT" 0 1 131072 14 6 -0.228860
-- "HE1" "H1" 0 1 131072 15 1 0.100120
-- "HE2" "H1" 0 1 131072 16 1 0.100120
-- "HE3" "H1" 0 1 131072 17 1 0.100120
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.NMET.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "H1" 0 -1 0.0
-- "HG3" "H1" 0 -1 0.0
-- "SD" "S" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE1" "H1" 0 -1 0.0
-- "HE2" "H1" 0 -1 0.0
-- "HE3" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NMET.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NMET.unit.childsequence single int
-- 2
--!entry.NMET.unit.connect array int
-- 0
-- 18
--!entry.NMET.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 18 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 18 19 1
--!entry.NMET.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.NMET.unit.name single str
-- "NMET"
--!entry.NMET.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.817309 5.981266 2.651708
-- 4.753212 7.463128 2.340949
-- 4.433582 7.904044 1.396741
-- 4.585907 8.175299 3.148985
-- 5.814074 7.218763 2.286554
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NMET.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 18 0 0 0 0
--!entry.NMET.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NMET" 1 20 1 "p" 0
--!entry.NMET.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NMET.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NMET.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.NPHE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.033820
-- "HA" "HP" 0 1 131072 6 1 0.035950
-- "CB" "CT" 0 1 131072 7 6 -0.264720
-- "HB2" "HC" 0 1 131072 8 1 0.129600
-- "HB3" "HC" 0 1 131072 9 1 0.129600
-- "CG" "CA" 0 1 131072 10 6 0.233490
-- "CD1" "CA" 0 1 131072 11 6 -0.246420
-- "HD1" "HA" 0 1 131072 12 1 0.151840
-- "CE1" "CA" 0 1 131072 13 6 -0.076860
-- "HE1" "HA" 0 1 131072 14 1 0.108390
-- "CZ" "CA" 0 1 131072 15 6 -0.134740
-- "HZ" "HA" 0 1 131072 16 1 0.093530
-- "CE2" "CA" 0 1 131072 17 6 -0.076860
-- "HE2" "HA" 0 1 131072 18 1 0.108390
-- "CD2" "CA" 0 1 131072 19 6 -0.246420
-- "HD2" "HA" 0 1 131072 20 1 0.151840
-- "C" "C" 0 1 131072 21 6 0.670480
-- "O" "O" 0 1 131072 22 8 -0.583250
--!entry.NPHE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "HZ" "HA" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NPHE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NPHE.unit.childsequence single int
-- 2
--!entry.NPHE.unit.connect array int
-- 0
-- 21
--!entry.NPHE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 21 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 19 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 17 1
-- 17 18 1
-- 17 19 1
-- 19 20 1
-- 21 22 1
--!entry.NPHE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
--!entry.NPHE.unit.name single str
-- "NPHE"
--!entry.NPHE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.911613 5.857250 2.409890
-- 3.236123 5.513843 3.193398
-- 4.490014 7.129513 2.492354
-- 4.264853 7.776651 3.340066
-- 5.357616 7.570591 1.486016
-- 5.807943 8.561138 1.550220
-- 5.646818 6.739407 0.397211
-- 6.322309 7.082817 -0.386295
-- 5.068419 5.467143 0.314744
-- 5.293584 4.820007 -0.532968
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NPHE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 21 0 0 0 0
--!entry.NPHE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NPHE" 1 23 1 "p" 0
--!entry.NPHE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NPHE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NPHE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NPRO.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 -0.138570
-- "H2" "H" 0 1 131072 2 1 0.257280
-- "H3" "H" 0 1 131072 3 1 0.257280
-- "CD" "CT" 0 1 131072 4 6 0.227570
-- "HD2" "HP" 0 1 131072 5 1 0.017160
-- "HD3" "HP" 0 1 131072 6 1 0.017150
-- "CG" "CT" 0 1 131072 7 6 -0.073460
-- "HG2" "HC" 0 1 131072 8 1 0.038960
-- "HG3" "HC" 0 1 131072 9 1 0.038960
-- "CB" "CT" 0 1 131072 10 6 0.189500
-- "HB2" "HC" 0 1 131072 11 1 -0.029230
-- "HB3" "HC" 0 1 131072 12 1 -0.029230
-- "CA" "CT" 0 1 131072 13 6 0.104090
-- "HA" "HP" 0 1 131072 14 1 0.035310
-- "C" "C" 0 1 131072 15 6 0.670480
-- "O" "O" 0 1 131072 16 8 -0.583250
--!entry.NPRO.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HP" 0 -1 0.0
-- "HD3" "HP" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NPRO.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NPRO.unit.childsequence single int
-- 2
--!entry.NPRO.unit.connect array int
-- 0
-- 15
--!entry.NPRO.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 13 1
-- 4 5 1
-- 4 6 1
-- 4 7 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
--!entry.NPRO.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.NPRO.unit.name single str
-- "NPRO"
--!entry.NPRO.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 4.293514 0.460336 0.080119
-- 4.408169 0.002209 -0.902263
-- 3.942023 -0.287867 0.790574
-- 5.543321 1.147470 0.544693
-- 6.406715 0.710627 0.042879
-- 5.648273 1.022228 1.622376
-- 5.375453 2.604421 0.185227
-- 5.977268 2.833902 -0.694123
-- 5.701345 3.225015 1.019947
-- 3.941704 2.857529 -0.104508
-- 3.623882 3.477056 0.734106
-- 3.517842 3.515620 -1.409783
-- 2.762837 2.933549 -2.185412
--!entry.NPRO.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 15 0 0 0 0
--!entry.NPRO.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NPRO" 1 17 1 "p" 0
--!entry.NPRO.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NPRO.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NPRO.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NSER.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 0.006090
-- "HA" "HP" 0 1 131072 6 1 0.050540
-- "CB" "CT" 0 1 131072 7 6 0.197970
-- "HB2" "H1" 0 1 131072 8 1 0.017960
-- "HB3" "H1" 0 1 131072 9 1 0.017970
-- "OG" "OH" 0 1 131072 10 8 -0.606020
-- "HG" "HO" 0 1 131072 11 1 0.378280
-- "C" "C" 0 1 131072 12 6 0.670480
-- "O" "O" 0 1 131072 13 8 -0.583250
--!entry.NSER.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "OG" "OH" 0 -1 0.0
-- "HG" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NSER.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NSER.unit.childsequence single int
-- 2
--!entry.NSER.unit.connect array int
-- 0
-- 12
--!entry.NSER.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 12 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 12 13 1
--!entry.NSER.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
--!entry.NSER.unit.name single str
-- "NSER"
--!entry.NSER.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.230753 4.925145 1.196917
-- 3.983305 5.433814 1.972562
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NSER.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 12 0 0 0 0
--!entry.NSER.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NSER" 1 14 1 "p" 0
--!entry.NSER.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NSER.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NSER.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.NTHR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 0.036230
-- "HA" "HP" 0 1 131072 6 1 0.028680
-- "CB" "CT" 0 1 131072 7 6 0.563540
-- "HB" "H1" 0 1 131072 8 1 -0.161960
-- "CG2" "CT" 0 1 131072 9 6 -0.574400
-- "HG21" "HC" 0 1 131072 10 1 0.154000
-- "HG22" "HC" 0 1 131072 11 1 0.154000
-- "HG23" "HC" 0 1 131072 12 1 0.154000
-- "OG1" "OH" 0 1 131072 13 8 -0.735860
-- "HG1" "HO" 0 1 131072 14 1 0.444560
-- "C" "C" 0 1 131072 15 6 0.670480
-- "O" "O" 0 1 131072 16 8 -0.583250
--!entry.NTHR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "H1" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "OG1" "OH" 0 -1 0.0
-- "HG1" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NTHR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTHR.unit.childsequence single int
-- 2
--!entry.NTHR.unit.connect array int
-- 0
-- 15
--!entry.NTHR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 15 1
-- 7 8 1
-- 7 9 1
-- 7 13 1
-- 9 10 1
-- 9 11 1
-- 9 12 1
-- 13 14 1
-- 15 16 1
--!entry.NTHR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.NTHR.unit.name single str
-- "NTHR"
--!entry.NTHR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 4.075059 4.623017 1.205786
-- 2.065936 3.859425 1.244383
-- 1.567127 2.890627 1.271209
-- 1.784431 4.436953 2.124903
-- 1.764699 4.397847 0.345796
-- 3.971501 2.947413 2.411212
-- 3.724052 3.456082 3.186857
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NTHR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 15 0 0 0 0
--!entry.NTHR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NTHR" 1 17 1 "p" 0
--!entry.NTHR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NTHR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTHR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NTRP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.064400
-- "HA" "HP" 0 1 131072 6 1 0.060910
-- "CB" "CT" 0 1 131072 7 6 0.072380
-- "HB2" "HC" 0 1 131072 8 1 0.023340
-- "HB3" "HC" 0 1 131072 9 1 0.023340
-- "CG" "C*" 0 1 131072 10 6 -0.302580
-- "CD1" "CW" 0 1 131072 11 6 0.030860
-- "HD1" "H4" 0 1 131072 12 1 0.139310
-- "NE1" "NA" 0 1 131072 13 7 -0.480170
-- "HE1" "H" 0 1 131072 14 1 0.392790
-- "CE2" "CN" 0 1 131072 15 6 0.192760
-- "CZ2" "CA" 0 1 131072 16 6 -0.261010
-- "HZ2" "HA" 0 1 131072 17 1 0.183580
-- "CH2" "CA" 0 1 131072 18 6 -0.180740
-- "HH2" "HA" 0 1 131072 19 1 0.106860
-- "CZ3" "CA" 0 1 131072 20 6 -0.044730
-- "HZ3" "HA" 0 1 131072 21 1 0.086480
-- "CE3" "CA" 0 1 131072 22 6 -0.427910
-- "HE3" "HA" 0 1 131072 23 1 0.225690
-- "CD2" "CB" 0 1 131072 24 6 0.286030
-- "C" "C" 0 1 131072 25 6 0.670480
-- "O" "O" 0 1 131072 26 8 -0.583250
--!entry.NTRP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C*" 0 -1 0.0
-- "CD1" "CW" 0 -1 0.0
-- "HD1" "H4" 0 -1 0.0
-- "NE1" "NA" 0 -1 0.0
-- "HE1" "H" 0 -1 0.0
-- "CE2" "CN" 0 -1 0.0
-- "CZ2" "CA" 0 -1 0.0
-- "HZ2" "HA" 0 -1 0.0
-- "CH2" "CA" 0 -1 0.0
-- "HH2" "HA" 0 -1 0.0
-- "CZ3" "CA" 0 -1 0.0
-- "HZ3" "HA" 0 -1 0.0
-- "CE3" "CA" 0 -1 0.0
-- "HE3" "HA" 0 -1 0.0
-- "CD2" "CB" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NTRP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTRP.unit.childsequence single int
-- 2
--!entry.NTRP.unit.connect array int
-- 0
-- 25
--!entry.NTRP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 25 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 24 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 24 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 18 20 1
-- 20 21 1
-- 20 22 1
-- 22 23 1
-- 22 24 1
-- 25 26 1
--!entry.NTRP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
-- "R" 1 "A" 25
-- "R" 1 "A" 26
--!entry.NTRP.unit.name single str
-- "NTRP"
--!entry.NTRP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 4.023453 5.931084 2.293240
-- 3.368841 5.705466 3.135071
-- 4.811943 7.073555 1.949808
-- 4.882921 7.922010 2.493118
-- 5.427347 6.842060 0.816764
-- 6.297161 7.689052 0.119605
-- 6.531230 8.676649 0.517050
-- 6.814091 7.187011 -1.069023
-- 7.498074 7.791857 -1.664362
-- 6.482659 5.953119 -1.505101
-- 6.897660 5.575648 -2.439654
-- 5.604041 5.117355 -0.785636
-- 5.358720 4.126570 -1.168080
-- 5.083390 5.623004 0.411545
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NTRP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 25 0 0 0 0
--!entry.NTRP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NTRP" 1 27 1 "p" 0
--!entry.NTRP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NTRP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTRP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.NTYR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.117360
-- "HA" "HP" 0 1 131072 6 1 0.085560
-- "CB" "CT" 0 1 131072 7 6 -0.110270
-- "HB2" "HC" 0 1 131072 8 1 0.083860
-- "HB3" "HC" 0 1 131072 9 1 0.083860
-- "CG" "CA" 0 1 131072 10 6 0.037350
-- "CD1" "CA" 0 1 131072 11 6 -0.143640
-- "HD1" "HA" 0 1 131072 12 1 0.146300
-- "CE1" "CA" 0 1 131072 13 6 -0.334390
-- "HE1" "HA" 0 1 131072 14 1 0.190770
-- "CZ" "CA" 0 1 131072 15 6 0.444500
-- "OH" "OH" 0 1 131072 16 8 -0.546480
-- "HH" "HO" 0 1 131072 17 1 0.383690
-- "CE2" "CA" 0 1 131072 18 6 -0.334390
-- "HE2" "HA" 0 1 131072 19 1 0.190770
-- "CD2" "CA" 0 1 131072 20 6 -0.143640
-- "HD2" "HA" 0 1 131072 21 1 0.146300
-- "C" "C" 0 1 131072 22 6 0.670480
-- "O" "O" 0 1 131072 23 8 -0.583250
--!entry.NTYR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "OH" "OH" 0 -1 0.0
-- "HH" "HO" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NTYR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTYR.unit.childsequence single int
-- 2
--!entry.NTYR.unit.connect array int
-- 0
-- 22
--!entry.NTYR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 22 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 10 11 1
-- 10 20 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 18 1
-- 16 17 1
-- 18 19 1
-- 18 20 1
-- 20 21 1
-- 22 23 1
--!entry.NTYR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
--!entry.NTYR.unit.name single str
-- "NTYR"
--!entry.NTYR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 4.059927 5.918911 2.227280
-- 3.400108 5.668218 3.057877
-- 4.699998 7.163547 2.192791
-- 4.538522 7.881891 2.996538
-- 5.547471 7.485542 1.125970
-- 6.169255 8.694617 1.092468
-- 5.956327 9.246984 1.848214
-- 5.754875 6.562900 0.093635
-- 6.414694 6.813595 -0.736962
-- 5.114806 5.318263 0.128119
-- 5.276286 4.599920 -0.675627
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NTYR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 22 0 0 0 0
--!entry.NTYR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NTYR" 1 24 1 "p" 0
--!entry.NTYR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NTYR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NTYR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.NVAL.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N3" 0 1 131072 1 7 0.351680
-- "H1" "H" 0 1 131072 2 1 0.166100
-- "H2" "H" 0 1 131072 3 1 0.166100
-- "H3" "H" 0 1 131072 4 1 0.166100
-- "CA" "CT" 0 1 131072 5 6 -0.131460
-- "HA" "HP" 0 1 131072 6 1 0.055960
-- "CB" "CT" 0 1 131072 7 6 0.600860
-- "HB" "HC" 0 1 131072 8 1 -0.088610
-- "CG1" "CT" 0 1 131072 9 6 -0.789890
-- "HG11" "HC" 0 1 131072 10 1 0.200970
-- "HG12" "HC" 0 1 131072 11 1 0.200970
-- "HG13" "HC" 0 1 131072 12 1 0.200970
-- "CG2" "CT" 0 1 131072 13 6 -0.789890
-- "HG21" "HC" 0 1 131072 14 1 0.200970
-- "HG22" "HC" 0 1 131072 15 1 0.200970
-- "HG23" "HC" 0 1 131072 16 1 0.200970
-- "C" "C" 0 1 131072 17 6 0.670480
-- "O" "O" 0 1 131072 18 8 -0.583250
--!entry.NVAL.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N3" 0 -1 0.0
-- "H1" "H" 0 -1 0.0
-- "H2" "H" 0 -1 0.0
-- "H3" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "HP" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG11" "HC" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.NVAL.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NVAL.unit.childsequence single int
-- 2
--!entry.NVAL.unit.connect array int
-- 0
-- 17
--!entry.NVAL.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 1 4 1
-- 1 5 1
-- 5 6 1
-- 5 7 1
-- 5 17 1
-- 7 8 1
-- 7 9 1
-- 7 13 1
-- 9 10 1
-- 9 11 1
-- 9 12 1
-- 13 14 1
-- 13 15 1
-- 13 16 1
-- 17 18 1
--!entry.NVAL.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.NVAL.unit.name single str
-- "NVAL"
--!entry.NVAL.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 4.046154 0.839991 -2.855245E-06
-- 2.823094 1.499508 -0.874687
-- 2.823097 1.499507 0.874685
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.997712 2.900483 2.489542
-- 5.077693 2.753265 2.481244
-- 3.716972 3.477628 3.370558
-- 3.499630 1.931323 2.516834
-- 4.274186 5.009602 1.194577
-- 3.973781 5.548460 0.295972
-- 3.993559 5.587585 2.075079
-- 5.354271 4.863178 1.185788
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.NVAL.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 0 17 0 0 0 0
--!entry.NVAL.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "NVAL" 1 19 1 "p" 0
--!entry.NVAL.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.NVAL.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.NVAL.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
-diff --git a/dat/leap/lib/aminopol12.lib b/dat/leap/lib/aminopol12.lib
-deleted file mode 100644
-index ed9039d..0000000
---- a/dat/leap/lib/aminopol12.lib
-+++ /dev/null
-@@ -1,3521 +0,0 @@
--!!index array str
-- "ALA"
-- "ARG"
-- "ASH"
-- "ASN"
-- "ASP"
-- "CIM"
-- "CIP"
-- "CYM"
-- "CYS"
-- "CYX"
-- "GLH"
-- "GLN"
-- "GLU"
-- "GLY"
-- "HID"
-- "HIE"
-- "HIP"
-- "ILE"
-- "LEU"
-- "LYN"
-- "LYS"
-- "MET"
-- "PHE"
-- "PRO"
-- "SER"
-- "THR"
-- "TRP"
-- "TYR"
-- "VAL"
--!entry.ALA.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.107660
-- "HA" "H1" 0 1 131072 4 1 0.039730
-- "CB" "CT" 0 1 131072 5 6 -0.131600
-- "HB1" "HC" 0 1 131072 6 1 0.074970
-- "HB2" "HC" 0 1 131072 7 1 0.074970
-- "HB3" "HC" 0 1 131072 8 1 0.074970
-- "C" "C" 0 1 131072 9 6 0.670480
-- "O" "O" 0 1 131072 10 8 -0.583250
--!entry.ALA.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB1" "HC" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ALA.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ALA.unit.childsequence single int
-- 2
--!entry.ALA.unit.connect array int
-- 1
-- 9
--!entry.ALA.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
--!entry.ALA.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
--!entry.ALA.unit.name single str
-- "ALA"
--!entry.ALA.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 3.877484 3.115795 2.131197
-- 4.075059 4.623017 1.205786
-- 2.496995 3.801075 1.241379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ALA.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 9 0 0 0 0
--!entry.ALA.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ALA" 1 11 1 "p" 0
--!entry.ALA.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ALA.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ALA.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.ARG.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.226630
-- "HA" "H1" 0 1 131072 4 1 0.106720
-- "CB" "CT" 0 1 131072 5 6 0.333990
-- "HB2" "HC" 0 1 131072 6 1 -0.030430
-- "HB3" "HC" 0 1 131072 7 1 -0.030430
-- "CG" "CT" 0 1 131072 8 6 -0.417310
-- "HG2" "HC" 0 1 131072 9 1 0.127030
-- "HG3" "HC" 0 1 131072 10 1 0.127030
-- "CD" "CT" 0 1 131072 11 6 0.599560
-- "HD2" "H1" 0 1 131072 12 1 -0.082670
-- "HD3" "H1" 0 1 131072 13 1 -0.082670
-- "NE" "N2" 0 1 131072 14 7 -0.785780
-- "HE" "H" 0 1 131072 15 1 0.415010
-- "CZ" "CA" 0 1 131072 16 6 1.104320
-- "NH1" "N2" 0 1 131072 17 7 -0.960300
-- "HH11" "H" 0 1 131072 18 1 0.447060
-- "HH12" "H" 0 1 131072 19 1 0.447060
-- "NH2" "N2" 0 1 131072 20 7 -0.960300
-- "HH21" "H" 0 1 131072 21 1 0.447060
-- "HH22" "H" 0 1 131072 22 1 0.447060
-- "C" "C" 0 1 131072 23 6 0.670480
-- "O" "O" 0 1 131072 24 8 -0.583250
--!entry.ARG.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "H1" 0 -1 0.0
-- "HD3" "H1" 0 -1 0.0
-- "NE" "N2" 0 -1 0.0
-- "HE" "H" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "NH1" "N2" 0 -1 0.0
-- "HH11" "H" 0 -1 0.0
-- "HH12" "H" 0 -1 0.0
-- "NH2" "N2" 0 -1 0.0
-- "HH21" "H" 0 -1 0.0
-- "HH22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ARG.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ARG.unit.childsequence single int
-- 2
--!entry.ARG.unit.connect array int
-- 1
-- 23
--!entry.ARG.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 23 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 16 17 1
-- 16 20 1
-- 17 18 1
-- 17 19 1
-- 20 21 1
-- 20 22 1
-- 23 24 1
--!entry.ARG.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
--!entry.ARG.unit.name single str
-- "ARG"
--!entry.ARG.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.540320 7.142723 2.424483
-- 5.151805 7.375492 1.655065
-- 4.364284 8.040989 3.389382
-- 3.575026 7.807606 4.434133
-- 3.088949 6.925423 4.508848
-- 3.465367 8.513631 5.147998
-- 5.006254 9.201287 3.286991
-- 5.604855 9.375325 2.492329
-- 4.892216 9.903045 4.004368
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ARG.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 23 0 0 0 0
--!entry.ARG.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ARG" 1 25 1 "p" 0
--!entry.ARG.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ARG.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ARG.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.ASH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 0.002180
-- "HA" "H1" 0 1 131072 4 1 0.013640
-- "CB" "CT" 0 1 131072 5 6 -0.142020
-- "HB2" "HC" 0 1 131072 6 1 0.124360
-- "HB3" "HC" 0 1 131072 7 1 0.124360
-- "CG" "C" 0 1 131072 8 6 0.584300
-- "OD1" "O" 0 1 131072 9 8 -0.548830
-- "OD2" "OH" 0 1 131072 10 8 -0.581530
-- "HD2" "HO" 0 1 131072 11 1 0.448920
-- "C" "C" 0 1 131072 12 6 0.670480
-- "O" "O" 0 1 131072 13 8 -0.583250
--!entry.ASH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "OD2" "OH" 0 -1 0.0
-- "HD2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ASH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASH.unit.childsequence single int
-- 2
--!entry.ASH.unit.connect array int
-- 1
-- 12
--!entry.ASH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 12 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 10 11 1
-- 12 13 1
--!entry.ASH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
--!entry.ASH.unit.name single str
-- "ASH"
--!entry.ASH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.742902 5.987179 1.652920
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ASH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 12 0 0 0 0
--!entry.ASH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ASH" 1 14 1 "p" 0
--!entry.ASH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ASH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.ASN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.045790
-- "HA" "H1" 0 1 131072 4 1 0.030960
-- "CB" "CT" 0 1 131072 5 6 -0.284870
-- "HB2" "HC" 0 1 131072 6 1 0.150880
-- "HB3" "HC" 0 1 131072 7 1 0.150880
-- "CG" "C" 0 1 131072 8 6 0.619540
-- "OD1" "O" 0 1 131072 9 8 -0.546540
-- "ND2" "N" 0 1 131072 10 7 -0.812900
-- "HD21" "H" 0 1 131072 11 1 0.381610
-- "HD22" "H" 0 1 131072 12 1 0.381610
-- "C" "C" 0 1 131072 13 6 0.670480
-- "O" "O" 0 1 131072 14 8 -0.583250
--!entry.ASN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O" 0 -1 0.0
-- "ND2" "N" 0 -1 0.0
-- "HD21" "H" 0 -1 0.0
-- "HD22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ASN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASN.unit.childsequence single int
-- 2
--!entry.ASN.unit.connect array int
-- 1
-- 13
--!entry.ASN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 13 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 10 11 1
-- 10 12 1
-- 13 14 1
--!entry.ASN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
--!entry.ASN.unit.name single str
-- "ASN"
--!entry.ASN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.253700 5.017112 1.232144
-- 5.005299 5.340406 0.315072
-- 3.984885 5.817909 2.265917
-- 4.408015 6.733702 2.314743
-- 3.359611 5.504297 2.994464
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ASN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 13 0 0 0 0
--!entry.ASN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ASN" 1 15 1 "p" 0
--!entry.ASN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ASN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
--!entry.ASP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.155870
-- "HA" "H1" 0 1 131072 4 1 0.001730
-- "CB" "CT" 0 1 131072 5 6 -0.175110
-- "HB2" "HC" 0 1 131072 6 1 0.072670
-- "HB3" "HC" 0 1 131072 7 1 0.072670
-- "CG" "C" 0 1 131072 8 6 0.847270
-- "OD1" "O2" 0 1 131072 9 8 -0.818990
-- "OD2" "O2" 0 1 131072 10 8 -0.818990
-- "C" "C" 0 1 131072 11 6 0.670480
-- "O" "O" 0 1 131072 12 8 -0.583250
--!entry.ASP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C" 0 -1 0.0
-- "OD1" "O2" 0 -1 0.0
-- "OD2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ASP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASP.unit.childsequence single int
-- 2
--!entry.ASP.unit.connect array int
-- 1
-- 11
--!entry.ASP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 11 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 11 12 1
--!entry.ASP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
--!entry.ASP.unit.name single str
-- "ASP"
--!entry.ASP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.275101 5.011380 1.194527
-- 3.669108 5.954940 0.620011
-- 5.407731 5.091879 1.740667
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ASP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 11 0 0 0 0
--!entry.ASP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ASP" 1 13 1 "p" 0
--!entry.ASP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ASP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ASP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CIM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "CL-" "IM" 0 1 131072 1 -1 -1.000000
--!entry.CIM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "CL-" "IM" 0 -1 0.0
--!entry.CIM.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CIM.unit.childsequence single int
-- 2
--!entry.CIM.unit.connect array int
-- 1
-- 1
--!entry.CIM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
--!entry.CIM.unit.name single str
-- "CIM"
--!entry.CIM.unit.positions table  dbl x  dbl y  dbl z
-- 2.000001 1.000000 -1.346410E-06
--!entry.CIM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 1 0 0 0 0
--!entry.CIM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CIM" 1 2 1 "?" 0
--!entry.CIM.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CIM.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CIM.unit.velocities table  dbl x  dbl y  dbl z
-- 0.0 0.0 0.0
--!entry.CIP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "NA+" "IP" 0 1 131072 1 -1 1.000000
--!entry.CIP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "NA+" "IP" 0 -1 0.0
--!entry.CIP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CIP.unit.childsequence single int
-- 2
--!entry.CIP.unit.connect array int
-- 1
-- 1
--!entry.CIP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
--!entry.CIP.unit.name single str
-- "CIP"
--!entry.CIP.unit.positions table  dbl x  dbl y  dbl z
-- 2.000001 1.000000 -1.346410E-06
--!entry.CIP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 1 0 0 0 0
--!entry.CIP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CIP" 1 2 1 "?" 0
--!entry.CIP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CIP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CIP.unit.velocities table  dbl x  dbl y  dbl z
-- 0.0 0.0 0.0
--!entry.CYM.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "HN" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.218730
-- "HA" "H1" 0 1 131072 4 1 0.077600
-- "CB" "CT" 0 1 131072 5 6 0.224400
-- "HB3" "H1" 0 1 131072 6 1 -0.057150
-- "HB2" "H1" 0 1 131072 7 1 -0.057150
-- "SG" "SH" 0 1 131072 8 16 -0.943590
-- "C" "C" 0 1 131072 9 6 0.670480
-- "O" "O" 0 1 131072 10 8 -0.583250
--!entry.CYM.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "HN" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.CYM.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYM.unit.childsequence single int
-- 2
--!entry.CYM.unit.connect array int
-- 1
-- 9
--!entry.CYM.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
--!entry.CYM.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
--!entry.CYM.unit.name single str
-- "CYM"
--!entry.CYM.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 3.877484 3.115795 2.131197
-- 2.496995 3.801075 1.241379
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.CYM.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 9 0 0 0 0
--!entry.CYM.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CYM" 1 11 1 "p" 0
--!entry.CYM.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CYM.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYM.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.CYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.038240
-- "HA" "H1" 0 1 131072 4 1 0.042360
-- "CB" "CT" 0 1 131072 5 6 0.012160
-- "HB2" "H1" 0 1 131072 6 1 0.051450
-- "HB3" "H1" 0 1 131072 7 1 0.051450
-- "SG" "SH" 0 1 131072 8 16 -0.245770
-- "HG" "HS" 0 1 131072 9 1 0.151970
-- "C" "C" 0 1 131072 10 6 0.670480
-- "O" "O" 0 1 131072 11 8 -0.583250
--!entry.CYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "SH" 0 -1 0.0
-- "HG" "HS" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.CYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYS.unit.childsequence single int
-- 2
--!entry.CYS.unit.connect array int
-- 1
-- 10
--!entry.CYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 10 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 10 11 1
--!entry.CYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
--!entry.CYS.unit.name single str
-- "CYS"
--!entry.CYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 3.725392 5.622018 2.517640
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.CYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 10 0 0 0 0
--!entry.CYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CYS" 1 12 1 "p" 0
--!entry.CYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.CYX.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.036230
-- "HA" "H1" 0 1 131072 4 1 0.016940
-- "CB" "CT" 0 1 131072 5 6 -0.039530
-- "HB2" "H1" 0 1 131072 6 1 0.081010
-- "HB3" "H1" 0 1 131072 7 1 0.081010
-- "SG" "S" 0 1 131072 8 16 -0.077820
-- "C" "C" 0 1 131072 9 6 0.670480
-- "O" "O" 0 1 131072 10 8 -0.583250
--!entry.CYX.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "SG" "S" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.CYX.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYX.unit.childsequence single int
-- 2
--!entry.CYX.unit.connect array int
-- 1
-- 9
--!entry.CYX.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 9 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 9 10 1
--!entry.CYX.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
--!entry.CYX.unit.name single str
-- "CYX"
--!entry.CYX.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.309573 5.303523 1.366036
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.CYX.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 9 8 0 0 0
--!entry.CYX.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "CYX" 1 11 1 "p" 0
--!entry.CYX.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.CYX.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.CYX.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.GLH.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.137720
-- "HA" "H1" 0 1 131072 4 1 0.067770
-- "CB" "CT" 0 1 131072 5 6 0.139840
-- "HB2" "HC" 0 1 131072 6 1 0.014650
-- "HB3" "HC" 0 1 131072 7 1 0.014650
-- "CG" "CT" 0 1 131072 8 6 -0.360940
-- "HG2" "HC" 0 1 131072 9 1 0.184800
-- "HG3" "HC" 0 1 131072 10 1 0.184800
-- "CD" "C" 0 1 131072 11 6 0.639100
-- "OE1" "O" 0 1 131072 12 8 -0.571870
-- "OE2" "OH" 0 1 131072 13 8 -0.605840
-- "HE2" "HO" 0 1 131072 14 1 0.456140
-- "C" "C" 0 1 131072 15 6 0.670480
-- "O" "O" 0 1 131072 16 8 -0.583250
--!entry.GLH.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "OE2" "OH" 0 -1 0.0
-- "HE2" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.GLH.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLH.unit.childsequence single int
-- 2
--!entry.GLH.unit.connect array int
-- 1
-- 15
--!entry.GLH.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 15 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 15 16 1
--!entry.GLH.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.GLH.unit.name single str
-- "GLH"
--!entry.GLH.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 2.710526 6.996624 3.166684
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.GLH.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 15 0 0 0 0
--!entry.GLH.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "GLH" 1 17 1 "p" 0
--!entry.GLH.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.GLH.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLH.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.GLN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.239260
-- "HA" "H1" 0 1 131072 4 1 0.070250
-- "CB" "CT" 0 1 131072 5 6 0.515970
-- "HB2" "HC" 0 1 131072 6 1 -0.085650
-- "HB3" "HC" 0 1 131072 7 1 -0.085650
-- "CG" "CT" 0 1 131072 8 6 -0.728430
-- "HG2" "HC" 0 1 131072 9 1 0.258090
-- "HG3" "HC" 0 1 131072 10 1 0.258090
-- "CD" "C" 0 1 131072 11 6 0.823540
-- "OE1" "O" 0 1 131072 12 8 -0.668550
-- "NE2" "N" 0 1 131072 13 7 -0.858360
-- "HE21" "H" 0 1 131072 14 1 0.382670
-- "HE22" "H" 0 1 131072 15 1 0.382670
-- "C" "C" 0 1 131072 16 6 0.670480
-- "O" "O" 0 1 131072 17 8 -0.583250
--!entry.GLN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O" 0 -1 0.0
-- "NE2" "N" 0 -1 0.0
-- "HE21" "H" 0 -1 0.0
-- "HE22" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.GLN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLN.unit.childsequence single int
-- 2
--!entry.GLN.unit.connect array int
-- 1
-- 16
--!entry.GLN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 16 17 1
--!entry.GLN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.GLN.unit.name single str
-- "GLN"
--!entry.GLN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.906976 5.848443 2.410302
-- 3.138962 5.408349 3.262893
-- 4.458856 7.061523 2.488333
-- 4.248434 7.659045 3.274966
-- 5.084281 7.376210 1.760379
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.GLN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 16 0 0 0 0
--!entry.GLN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "GLN" 1 18 1 "p" 0
--!entry.GLN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.GLN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.GLU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.348150
-- "HA" "H1" 0 1 131072 4 1 0.126380
-- "CB" "CT" 0 1 131072 5 6 0.696480
-- "HB2" "HC" 0 1 131072 6 1 -0.186180
-- "HB3" "HC" 0 1 131072 7 1 -0.186180
-- "CG" "CT" 0 1 131072 8 6 -0.662250
-- "HG2" "HC" 0 1 131072 9 1 0.193310
-- "HG3" "HC" 0 1 131072 10 1 0.193310
-- "CD" "C" 0 1 131072 11 6 0.804540
-- "OE1" "O2" 0 1 131072 12 8 -0.802940
-- "OE2" "O2" 0 1 131072 13 8 -0.802940
-- "C" "C" 0 1 131072 14 6 0.670480
-- "O" "O" 0 1 131072 15 8 -0.583250
--!entry.GLU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "C" 0 -1 0.0
-- "OE1" "O2" 0 -1 0.0
-- "OE2" "O2" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.GLU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLU.unit.childsequence single int
-- 2
--!entry.GLU.unit.connect array int
-- 1
-- 14
--!entry.GLU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 14 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 14 15 1
--!entry.GLU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
--!entry.GLU.unit.name single str
-- "GLU"
--!entry.GLU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 5.347413 4.849843 1.186158
-- 3.966923 5.535124 0.296342
-- 3.873732 5.805369 2.428706
-- 4.594590 5.679012 3.454376
-- 2.855965 6.542070 2.333721
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.GLU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 14 0 0 0 0
--!entry.GLU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "GLU" 1 16 1 "p" 0
--!entry.GLU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.GLU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.GLY.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.277560
-- "HA2" "H0" 0 1 131072 4 -1 0.151470
-- "HA3" "H0" 0 1 131072 5 -1 0.151470
-- "C" "C" 0 1 131072 6 6 0.670480
-- "O" "O" 0 1 131072 7 8 -0.583250
--!entry.GLY.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA2" "H0" 0 -1 0.0
-- "HA3" "H0" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.GLY.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLY.unit.childsequence single int
-- 2
--!entry.GLY.unit.connect array int
-- 1
-- 6
--!entry.GLY.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 6 1
-- 6 7 1
--!entry.GLY.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
--!entry.GLY.unit.name single str
-- "GLY"
--!entry.GLY.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.671668 3.400125 0.889824
-- 5.483710 2.686702 -4.438857E-06
-- 5.993369 1.568360 -8.469843E-06
--!entry.GLY.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 6 0 0 0 0
--!entry.GLY.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "GLY" 1 8 1 "p" 0
--!entry.GLY.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.GLY.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.GLY.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 0.0
--!entry.HID.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.046110
-- "HA" "H1" 0 1 131072 4 1 -0.008910
-- "CB" "CT" 0 1 131072 5 6 -0.213070
-- "HB2" "HC" 0 1 131072 6 1 0.111650
-- "HB3" "HC" 0 1 131072 7 1 0.111650
-- "CG" "CC" 0 1 131072 8 6 0.275120
-- "ND1" "NA" 0 1 131072 9 7 -0.364930
-- "HD1" "H" 0 1 131072 10 1 0.352330
-- "CE1" "CR" 0 1 131072 11 6 0.226080
-- "HE1" "H5" 0 1 131072 12 1 0.060700
-- "NE2" "NB" 0 1 131072 13 7 -0.504470
-- "CD2" "CV" 0 1 131072 14 6 -0.070100
-- "HD2" "H4" 0 1 131072 15 1 0.095440
-- "C" "C" 0 1 131072 16 6 0.670480
-- "O" "O" 0 1 131072 17 8 -0.583250
--!entry.HID.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NB" 0 -1 0.0
-- "CD2" "CV" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.HID.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HID.unit.childsequence single int
-- 2
--!entry.HID.unit.connect array int
-- 1
-- 16
--!entry.HID.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 14 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 14 15 1
-- 16 17 1
--!entry.HID.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.HID.unit.name single str
-- "HID"
--!entry.HID.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.HID.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 16 0 0 0 0
--!entry.HID.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "HID" 1 18 1 "p" 0
--!entry.HID.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.HID.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HID.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.HIE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.125440
-- "HA" "H1" 0 1 131072 4 1 0.030840
-- "CB" "CT" 0 1 131072 5 6 -0.214440
-- "HB2" "HC" 0 1 131072 6 1 0.140600
-- "HB3" "HC" 0 1 131072 7 1 0.140600
-- "CG" "CC" 0 1 131072 8 6 0.385250
-- "ND1" "NB" 0 1 131072 9 7 -0.681670
-- "CE1" "CR" 0 1 131072 10 6 0.349170
-- "HE1" "H5" 0 1 131072 11 1 0.030760
-- "NE2" "NA" 0 1 131072 12 7 -0.327570
-- "HE2" "H" 0 1 131072 13 1 0.341080
-- "CD2" "CW" 0 1 131072 14 6 -0.206690
-- "HD2" "H4" 0 1 131072 15 1 0.162890
-- "C" "C" 0 1 131072 16 6 0.670480
-- "O" "O" 0 1 131072 17 8 -0.583250
--!entry.HIE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NB" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.HIE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HIE.unit.childsequence single int
-- 2
--!entry.HIE.unit.connect array int
-- 1
-- 16
--!entry.HIE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 14 1
-- 9 10 1
-- 10 11 1
-- 10 12 1
-- 12 13 1
-- 12 14 1
-- 14 15 1
-- 16 17 1
--!entry.HIE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.HIE.unit.name single str
-- "HIE"
--!entry.HIE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.HIE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 16 0 0 0 0
--!entry.HIE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "HIE" 1 18 1 "p" 0
--!entry.HIE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.HIE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HIE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.HIP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 0.017840
-- "HA" "H1" 0 1 131072 4 1 -0.000340
-- "CB" "CT" 0 1 131072 5 6 -0.074410
-- "HB2" "HC" 0 1 131072 6 1 0.084140
-- "HB3" "HC" 0 1 131072 7 1 0.084140
-- "CG" "CC" 0 1 131072 8 6 0.259530
-- "ND1" "NA" 0 1 131072 9 7 -0.134860
-- "HD1" "H" 0 1 131072 10 1 0.376730
-- "CE1" "CR" 0 1 131072 11 6 -0.086920
-- "HE1" "H5" 0 1 131072 12 1 0.197160
-- "NE2" "NA" 0 1 131072 13 7 0.089780
-- "HE2" "H" 0 1 131072 14 1 0.285300
-- "CD2" "CW" 0 1 131072 15 6 -0.259230
-- "HD2" "H4" 0 1 131072 16 1 0.186520
-- "C" "C" 0 1 131072 17 6 0.670480
-- "O" "O" 0 1 131072 18 8 -0.583250
--!entry.HIP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CC" 0 -1 0.0
-- "ND1" "NA" 0 -1 0.0
-- "HD1" "H" 0 -1 0.0
-- "CE1" "CR" 0 -1 0.0
-- "HE1" "H5" 0 -1 0.0
-- "NE2" "NA" 0 -1 0.0
-- "HE2" "H" 0 -1 0.0
-- "CD2" "CW" 0 -1 0.0
-- "HD2" "H4" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.HIP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HIP.unit.childsequence single int
-- 2
--!entry.HIP.unit.connect array int
-- 1
-- 17
--!entry.HIP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 17 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 15 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 17 18 1
--!entry.HIP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
--!entry.HIP.unit.name single str
-- "HIP"
--!entry.HIP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.942782 5.885086 2.382972
-- 3.339725 5.691913 3.169805
-- 4.624274 6.997642 2.182500
-- 4.563048 7.811875 2.904563
-- 5.294011 6.891451 1.061663
-- 5.896297 7.605085 0.676854
-- 5.058974 5.678868 0.492453
-- 5.537741 5.417846 -0.451343
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.HIP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 17 0 0 0 0
--!entry.HIP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "HIP" 1 19 1 "p" 0
--!entry.HIP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.HIP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.HIP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.ILE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.319670
-- "HA" "H1" 0 1 131072 4 1 0.149580
-- "CB" "CT" 0 1 131072 5 6 0.330640
-- "HB" "HC" 0 1 131072 6 1 -0.064360
-- "CG2" "CT" 0 1 131072 7 6 -0.412720
-- "HG21" "HC" 0 1 131072 8 1 0.117730
-- "HG22" "HC" 0 1 131072 9 1 0.117730
-- "HG23" "HC" 0 1 131072 10 1 0.117730
-- "CG1" "CT" 0 1 131072 11 6 -0.127860
-- "HG12" "HC" 0 1 131072 12 1 0.051810
-- "HG13" "HC" 0 1 131072 13 1 0.051810
-- "CD1" "CT" 0 1 131072 14 6 -0.024360
-- "HD11" "HC" 0 1 131072 15 1 0.012440
-- "HD12" "HC" 0 1 131072 16 1 0.012440
-- "HD13" "HC" 0 1 131072 17 1 0.012440
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.ILE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.ILE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ILE.unit.childsequence single int
-- 2
--!entry.ILE.unit.connect array int
-- 1
-- 18
--!entry.ILE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 18 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 18 19 1
--!entry.ILE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.ILE.unit.name single str
-- "ILE"
--!entry.ILE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.552136 3.620733 1.245168
-- 2.470128 3.752486 1.245640
-- 3.970045 2.845728 2.490296
-- 5.052053 2.713974 2.490763
-- 3.671561 3.399208 3.380615
-- 3.485650 1.869275 2.490737
-- 4.230204 4.986694 1.245169
-- 5.312310 4.855746 1.245164
-- 3.931820 5.541027 0.355348
-- 3.812294 5.761632 2.490339
-- 4.110777 5.208104 3.380628
-- 4.296689 6.738085 2.490833
-- 2.730286 5.893383 2.490813
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.ILE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 18 0 0 0 0
--!entry.ILE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "ILE" 1 20 1 "p" 0
--!entry.ILE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.ILE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.ILE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.LEU.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.116580
-- "HA" "H1" 0 1 131072 4 1 0.026810
-- "CB" "CT" 0 1 131072 5 6 -0.227760
-- "HB2" "HC" 0 1 131072 6 1 0.095470
-- "HB3" "HC" 0 1 131072 7 1 0.095470
-- "CG" "CT" 0 1 131072 8 6 0.606550
-- "HG" "HC" 0 1 131072 9 1 -0.114060
-- "CD1" "CT" 0 1 131072 10 6 -0.794260
-- "HD11" "HC" 0 1 131072 11 1 0.208000
-- "HD12" "HC" 0 1 131072 12 1 0.208000
-- "HD13" "HC" 0 1 131072 13 1 0.208000
-- "CD2" "CT" 0 1 131072 14 6 -0.794260
-- "HD21" "HC" 0 1 131072 15 1 0.208000
-- "HD22" "HC" 0 1 131072 16 1 0.208000
-- "HD23" "HC" 0 1 131072 17 1 0.208000
-- "C" "C" 0 1 131072 18 6 0.670480
-- "O" "O" 0 1 131072 19 8 -0.583250
--!entry.LEU.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG" "HC" 0 -1 0.0
-- "CD1" "CT" 0 -1 0.0
-- "HD11" "HC" 0 -1 0.0
-- "HD12" "HC" 0 -1 0.0
-- "HD13" "HC" 0 -1 0.0
-- "CD2" "CT" 0 -1 0.0
-- "HD21" "HC" 0 -1 0.0
-- "HD22" "HC" 0 -1 0.0
-- "HD23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.LEU.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LEU.unit.childsequence single int
-- 2
--!entry.LEU.unit.connect array int
-- 1
-- 18
--!entry.LEU.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 18 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 14 1
-- 10 11 1
-- 10 12 1
-- 10 13 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 18 19 1
--!entry.LEU.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
--!entry.LEU.unit.name single str
-- "LEU"
--!entry.LEU.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.853429 5.762895 -0.062857
-- 2.773449 5.910113 -0.054557
-- 4.351513 6.732052 -0.090203
-- 4.134159 5.185704 -0.943846
-- 3.881105 5.817645 2.426721
-- 4.181626 5.279602 3.325774
-- 4.379198 6.786825 2.400363
-- 2.801135 5.964881 2.435959
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.LEU.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 18 0 0 0 0
--!entry.LEU.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "LEU" 1 20 1 "p" 0
--!entry.LEU.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.LEU.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LEU.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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
--!entry.LYN.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.181890
-- "HA" "H1" 0 1 131072 4 1 0.074160
-- "CB" "CT" 0 1 131072 5 6 0.078320
-- "HB2" "HC" 0 1 131072 6 1 -0.000500
-- "HB3" "HC" 0 1 131072 7 1 -0.000500
-- "CG" "CT" 0 1 131072 8 6 0.004490
-- "HG2" "HC" 0 1 131072 9 1 0.023890
-- "HG3" "HC" 0 1 131072 10 1 0.023890
-- "CD" "CT" 0 1 131072 11 6 -0.277170
-- "HD2" "HC" 0 1 131072 12 1 0.112690
-- "HD3" "HC" 0 1 131072 13 1 0.112690
-- "CE" "CT" 0 1 131072 14 6 0.554010
-- "HE2" "H1" 0 1 131072 15 1 -0.114200
-- "HE3" "H1" 0 1 131072 16 1 -0.114200
-- "NZ" "NT" 0 1 131072 17 7 -0.979220
-- "HZ2" "H" 0 1 131072 18 1 0.354460
-- "HZ3" "H" 0 1 131072 19 1 0.354460
-- "C" "C" 0 1 131072 20 6 0.670480
-- "O" "O" 0 1 131072 21 8 -0.583250
--!entry.LYN.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "H1" 0 -1 0.0
-- "HE3" "H1" 0 -1 0.0
-- "NZ" "NT" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.LYN.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LYN.unit.childsequence single int
-- 2
--!entry.LYN.unit.connect array int
-- 1
-- 20
--!entry.LYN.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 20 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 17 18 1
-- 17 19 1
-- 20 21 1
--!entry.LYN.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
--!entry.LYN.unit.name single str
-- "LYN"
--!entry.LYN.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.LYN.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 20 0 0 0 0
--!entry.LYN.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "LYN" 1 22 1 "p" 0
--!entry.LYN.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.LYN.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LYN.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.LYS.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.181230
-- "HA" "H1" 0 1 131072 4 1 0.099160
-- "CB" "CT" 0 1 131072 5 6 0.004110
-- "HB2" "HC" 0 1 131072 6 1 0.027580
-- "HB3" "HC" 0 1 131072 7 1 0.027580
-- "CG" "CT" 0 1 131072 8 6 -0.053270
-- "HG2" "HC" 0 1 131072 9 1 0.053050
-- "HG3" "HC" 0 1 131072 10 1 0.053050
-- "CD" "CT" 0 1 131072 11 6 -0.201370
-- "HD2" "HC" 0 1 131072 12 1 0.095630
-- "HD3" "HC" 0 1 131072 13 1 0.095630
-- "CE" "CT" 0 1 131072 14 6 0.465480
-- "HE2" "HP" 0 1 131072 15 1 -0.049170
-- "HE3" "HP" 0 1 131072 16 1 -0.049170
-- "NZ" "N3" 0 1 131072 17 7 -0.366380
-- "HZ1" "H" 0 1 131072 18 1 0.334900
-- "HZ2" "H" 0 1 131072 19 1 0.334900
-- "HZ3" "H" 0 1 131072 20 1 0.334900
-- "C" "C" 0 1 131072 21 6 0.670480
-- "O" "O" 0 1 131072 22 8 -0.583250
--!entry.LYS.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "HC" 0 -1 0.0
-- "HD3" "HC" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE2" "HP" 0 -1 0.0
-- "HE3" "HP" 0 -1 0.0
-- "NZ" "N3" 0 -1 0.0
-- "HZ1" "H" 0 -1 0.0
-- "HZ2" "H" 0 -1 0.0
-- "HZ3" "H" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.LYS.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LYS.unit.childsequence single int
-- 2
--!entry.LYS.unit.connect array int
-- 1
-- 21
--!entry.LYS.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 21 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 14 15 1
-- 14 16 1
-- 14 17 1
-- 17 18 1
-- 17 19 1
-- 17 20 1
-- 21 22 1
--!entry.LYS.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
--!entry.LYS.unit.name single str
-- "LYS"
--!entry.LYS.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.881105 5.817645 2.426721
-- 2.801135 5.964881 2.435959
-- 4.181626 5.279602 3.325774
-- 4.578325 7.173410 2.389153
-- 5.658410 7.026987 2.380363
-- 4.277917 7.712267 1.490550
-- 4.199422 7.952309 3.576860
-- 4.478085 7.453366 4.409628
-- 4.661186 8.850226 3.551979
-- 3.198675 8.088466 3.584971
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.LYS.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 21 0 0 0 0
--!entry.LYS.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "LYS" 1 23 1 "p" 0
--!entry.LYS.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.LYS.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.LYS.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.MET.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.152290
-- "HA" "H1" 0 1 131072 4 1 0.080630
-- "CB" "CT" 0 1 131072 5 6 0.271900
-- "HB2" "HC" 0 1 131072 6 1 -0.049340
-- "HB3" "HC" 0 1 131072 7 1 -0.049340
-- "CG" "CT" 0 1 131072 8 6 -0.289240
-- "HG2" "H1" 0 1 131072 9 1 0.138580
-- "HG3" "H1" 0 1 131072 10 1 0.138580
-- "SD" "S" 0 1 131072 11 16 -0.127450
-- "CE" "CT" 0 1 131072 12 6 -0.275560
-- "HE1" "H1" 0 1 131072 13 1 0.112970
-- "HE2" "H1" 0 1 131072 14 1 0.112970
-- "HE3" "H1" 0 1 131072 15 1 0.112970
-- "C" "C" 0 1 131072 16 6 0.670480
-- "O" "O" 0 1 131072 17 8 -0.583250
--!entry.MET.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "H1" 0 -1 0.0
-- "HG3" "H1" 0 -1 0.0
-- "SD" "S" 0 -1 0.0
-- "CE" "CT" 0 -1 0.0
-- "HE1" "H1" 0 -1 0.0
-- "HE2" "H1" 0 -1 0.0
-- "HE3" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.MET.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.MET.unit.childsequence single int
-- 2
--!entry.MET.unit.connect array int
-- 1
-- 16
--!entry.MET.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 16 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 12 13 1
-- 12 14 1
-- 12 15 1
-- 16 17 1
--!entry.MET.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
--!entry.MET.unit.name single str
-- "MET"
--!entry.MET.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.274186 5.009602 1.194577
-- 5.354271 4.863178 1.185788
-- 3.973781 5.548460 0.295972
-- 3.817309 5.981266 2.651708
-- 4.753212 7.463128 2.340949
-- 4.433582 7.904044 1.396741
-- 4.585907 8.175299 3.148985
-- 5.814074 7.218763 2.286554
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.MET.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 16 0 0 0 0
--!entry.MET.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "MET" 1 18 1 "p" 0
--!entry.MET.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.MET.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.MET.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
--!entry.PHE.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.097530
-- "HA" "H1" 0 1 131072 4 1 0.021040
-- "CB" "CT" 0 1 131072 5 6 -0.127300
-- "HB2" "HC" 0 1 131072 6 1 0.103640
-- "HB3" "HC" 0 1 131072 7 1 0.103640
-- "CG" "CA" 0 1 131072 8 6 0.128890
-- "CD1" "CA" 0 1 131072 9 6 -0.194310
-- "HD1" "HA" 0 1 131072 10 1 0.141910
-- "CE1" "CA" 0 1 131072 11 6 -0.098170
-- "HE1" "HA" 0 1 131072 12 1 0.108820
-- "CZ" "CA" 0 1 131072 13 6 -0.112640
-- "HZ" "HA" 0 1 131072 14 1 0.089140
-- "CE2" "CA" 0 1 131072 15 6 -0.098170
-- "HE2" "HA" 0 1 131072 16 1 0.108820
-- "CD2" "CA" 0 1 131072 17 6 -0.194310
-- "HD2" "HA" 0 1 131072 18 1 0.141910
-- "C" "C" 0 1 131072 19 6 0.670480
-- "O" "O" 0 1 131072 20 8 -0.583250
--!entry.PHE.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "HZ" "HA" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.PHE.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.PHE.unit.childsequence single int
-- 2
--!entry.PHE.unit.connect array int
-- 1
-- 19
--!entry.PHE.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 19 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 17 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 15 1
-- 15 16 1
-- 15 17 1
-- 17 18 1
-- 19 20 1
--!entry.PHE.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
--!entry.PHE.unit.name single str
-- "PHE"
--!entry.PHE.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 3.911613 5.857250 2.409890
-- 3.236123 5.513843 3.193398
-- 4.490014 7.129513 2.492354
-- 4.264853 7.776651 3.340066
-- 5.357616 7.570591 1.486016
-- 5.807943 8.561138 1.550220
-- 5.646818 6.739407 0.397211
-- 6.322309 7.082817 -0.386295
-- 5.068419 5.467143 0.314744
-- 5.293584 4.820007 -0.532968
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.PHE.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 19 0 0 0 0
--!entry.PHE.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "PHE" 1 21 1 "p" 0
--!entry.PHE.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.PHE.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.PHE.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
--!entry.PRO.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.259820
-- "CD" "CT" 0 1 131072 2 6 0.070890
-- "HD2" "H1" 0 1 131072 3 1 0.019250
-- "HD3" "H1" 0 1 131072 4 1 0.019260
-- "CG" "CT" 0 1 131072 5 6 0.067960
-- "HG2" "HC" 0 1 131072 6 1 0.009600
-- "HG3" "HC" 0 1 131072 7 1 0.009600
-- "CB" "CT" 0 1 131072 8 6 0.038490
-- "HB2" "HC" 0 1 131072 9 1 0.020120
-- "HB3" "HC" 0 1 131072 10 1 0.020120
-- "CA" "CT" 0 1 131072 11 6 -0.194650
-- "HA" "H1" 0 1 131072 12 1 0.091950
-- "C" "C" 0 1 131072 13 6 0.670480
-- "O" "O" 0 1 131072 14 8 -0.583250
--!entry.PRO.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "CD" "CT" 0 -1 0.0
-- "HD2" "H1" 0 -1 0.0
-- "HD3" "H1" 0 -1 0.0
-- "CG" "CT" 0 -1 0.0
-- "HG2" "HC" 0 -1 0.0
-- "HG3" "HC" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.PRO.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.PRO.unit.childsequence single int
-- 2
--!entry.PRO.unit.connect array int
-- 1
-- 13
--!entry.PRO.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 11 1
-- 2 3 1
-- 2 4 1
-- 2 5 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 10 1
-- 8 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
--!entry.PRO.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
--!entry.PRO.unit.name single str
-- "PRO"
--!entry.PRO.unit.positions table  dbl x  dbl y  dbl z
-- 3.326834 1.557389 -1.603945E-06
-- 4.302147 0.476598 0.080119
-- 4.419998 0.019283 -0.902263
-- 3.955888 -0.274040 0.790574
-- 5.547126 1.172441 0.544693
-- 6.413549 0.741636 0.042879
-- 5.652950 1.047934 1.622376
-- 5.369091 2.628184 0.185227
-- 5.969289 2.861861 -0.694123
-- 5.690642 3.251038 1.019947
-- 3.933610 2.871277 -0.104508
-- 3.611470 3.488570 0.734106
-- 3.505164 3.526392 -1.409783
-- 2.754240 2.939065 -2.185412
--!entry.PRO.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 13 0 0 0 0
--!entry.PRO.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "PRO" 1 15 1 "p" 0
--!entry.PRO.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.PRO.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.PRO.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
--!entry.SER.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.066190
-- "HA" "H1" 0 1 131072 4 1 0.078820
-- "CB" "CT" 0 1 131072 5 6 0.185370
-- "HB2" "H1" 0 1 131072 6 1 0.025410
-- "HB3" "H1" 0 1 131072 7 1 0.025410
-- "OG" "OH" 0 1 131072 8 8 -0.602470
-- "HG" "HO" 0 1 131072 9 1 0.379030
-- "C" "C" 0 1 131072 10 6 0.670480
-- "O" "O" 0 1 131072 11 8 -0.583250
--!entry.SER.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "H1" 0 -1 0.0
-- "HB3" "H1" 0 -1 0.0
-- "OG" "OH" 0 -1 0.0
-- "HG" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.SER.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.SER.unit.childsequence single int
-- 2
--!entry.SER.unit.connect array int
-- 1
-- 10
--!entry.SER.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 10 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 10 11 1
--!entry.SER.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
--!entry.SER.unit.name single str
-- "SER"
--!entry.SER.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.230753 4.925145 1.196917
-- 3.983305 5.433814 1.972562
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.SER.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 10 0 0 0 0
--!entry.SER.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "SER" 1 12 1 "p" 0
--!entry.SER.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.SER.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.SER.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
--!entry.THR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.022270
-- "HA" "H1" 0 1 131072 4 1 0.053100
-- "CB" "CT" 0 1 131072 5 6 0.522850
-- "HB" "H1" 0 1 131072 6 1 -0.139050
-- "CG2" "CT" 0 1 131072 7 6 -0.588650
-- "HG21" "HC" 0 1 131072 8 1 0.162040
-- "HG22" "HC" 0 1 131072 9 1 0.162040
-- "HG23" "HC" 0 1 131072 10 1 0.162040
-- "OG1" "OH" 0 1 131072 11 8 -0.739400
-- "HG1" "HO" 0 1 131072 12 1 0.452680
-- "C" "C" 0 1 131072 13 6 0.670480
-- "O" "O" 0 1 131072 14 8 -0.583250
--!entry.THR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "H1" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "OG1" "OH" 0 -1 0.0
-- "HG1" "HO" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.THR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.THR.unit.childsequence single int
-- 2
--!entry.THR.unit.connect array int
-- 1
-- 13
--!entry.THR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 13 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 13 14 1
--!entry.THR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
--!entry.THR.unit.name single str
-- "THR"
--!entry.THR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 4.075059 4.623017 1.205786
-- 2.065936 3.859425 1.244383
-- 1.567127 2.890627 1.271209
-- 1.784431 4.436953 2.124903
-- 1.764699 4.397847 0.345796
-- 3.971501 2.947413 2.411212
-- 3.724052 3.456082 3.186857
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.THR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 13 0 0 0 0
--!entry.THR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "THR" 1 15 1 "p" 0
--!entry.THR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.THR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.THR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
--!entry.TRP.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.094050
-- "HA" "H1" 0 1 131072 4 1 0.058350
-- "CB" "CT" 0 1 131072 5 6 0.034010
-- "HB2" "HC" 0 1 131072 6 1 0.031520
-- "HB3" "HC" 0 1 131072 7 1 0.031520
-- "CG" "C*" 0 1 131072 8 6 -0.279060
-- "CD1" "CW" 0 1 131072 9 6 0.030520
-- "HD1" "H4" 0 1 131072 10 1 0.136990
-- "NE1" "NA" 0 1 131072 11 7 -0.483180
-- "HE1" "H" 0 1 131072 12 1 0.393090
-- "CE2" "CN" 0 1 131072 13 6 0.203200
-- "CZ2" "CA" 0 1 131072 14 6 -0.272110
-- "HZ2" "HA" 0 1 131072 15 1 0.185390
-- "CH2" "CA" 0 1 131072 16 6 -0.171160
-- "HH2" "HA" 0 1 131072 17 1 0.105360
-- "CZ3" "CA" 0 1 131072 18 6 -0.058970
-- "HZ3" "HA" 0 1 131072 19 1 0.088920
-- "CE3" "CA" 0 1 131072 20 6 -0.403270
-- "HE3" "HA" 0 1 131072 21 1 0.216660
-- "CD2" "CB" 0 1 131072 22 6 0.271650
-- "C" "C" 0 1 131072 23 6 0.670480
-- "O" "O" 0 1 131072 24 8 -0.583250
--!entry.TRP.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "C*" 0 -1 0.0
-- "CD1" "CW" 0 -1 0.0
-- "HD1" "H4" 0 -1 0.0
-- "NE1" "NA" 0 -1 0.0
-- "HE1" "H" 0 -1 0.0
-- "CE2" "CN" 0 -1 0.0
-- "CZ2" "CA" 0 -1 0.0
-- "HZ2" "HA" 0 -1 0.0
-- "CH2" "CA" 0 -1 0.0
-- "HH2" "HA" 0 -1 0.0
-- "CZ3" "CA" 0 -1 0.0
-- "HZ3" "HA" 0 -1 0.0
-- "CE3" "CA" 0 -1 0.0
-- "HE3" "HA" 0 -1 0.0
-- "CD2" "CB" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.TRP.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.TRP.unit.childsequence single int
-- 2
--!entry.TRP.unit.connect array int
-- 1
-- 23
--!entry.TRP.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 23 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 22 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 22 1
-- 14 15 1
-- 14 16 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 18 20 1
-- 20 21 1
-- 20 22 1
-- 23 24 1
--!entry.TRP.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
-- "R" 1 "A" 22
-- "R" 1 "A" 23
-- "R" 1 "A" 24
--!entry.TRP.unit.name single str
-- "TRP"
--!entry.TRP.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.200813 5.026064 1.321087
-- 4.023453 5.931084 2.293240
-- 3.368841 5.705466 3.135071
-- 4.811943 7.073555 1.949808
-- 4.882921 7.922010 2.493118
-- 5.427347 6.842060 0.816764
-- 6.297161 7.689052 0.119605
-- 6.531230 8.676649 0.517050
-- 6.814091 7.187011 -1.069023
-- 7.498074 7.791857 -1.664362
-- 6.482659 5.953119 -1.505101
-- 6.897660 5.575648 -2.439654
-- 5.604041 5.117355 -0.785636
-- 5.358720 4.126570 -1.168080
-- 5.083390 5.623004 0.411545
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.TRP.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 23 0 0 0 0
--!entry.TRP.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "TRP" 1 25 1 "p" 0
--!entry.TRP.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.TRP.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.TRP.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 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
--!entry.TYR.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.176100
-- "HA" "H1" 0 1 131072 4 1 0.082580
-- "CB" "CT" 0 1 131072 5 6 -0.032040
-- "HB2" "HC" 0 1 131072 6 1 0.077470
-- "HB3" "HC" 0 1 131072 7 1 0.077470
-- "CG" "CA" 0 1 131072 8 6 -0.034160
-- "CD1" "CA" 0 1 131072 9 6 -0.120710
-- "HD1" "HA" 0 1 131072 10 1 0.140120
-- "CE1" "CA" 0 1 131072 11 6 -0.333900
-- "HE1" "HA" 0 1 131072 12 1 0.188970
-- "CZ" "CA" 0 1 131072 13 6 0.442780
-- "OH" "OH" 0 1 131072 14 8 -0.541860
-- "HH" "HO" 0 1 131072 15 1 0.380280
-- "CE2" "CA" 0 1 131072 16 6 -0.333900
-- "HE2" "HA" 0 1 131072 17 1 0.188970
-- "CD2" "CA" 0 1 131072 18 6 -0.120710
-- "HD2" "HA" 0 1 131072 19 1 0.140120
-- "C" "C" 0 1 131072 20 6 0.670480
-- "O" "O" 0 1 131072 21 8 -0.583250
--!entry.TYR.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB2" "HC" 0 -1 0.0
-- "HB3" "HC" 0 -1 0.0
-- "CG" "CA" 0 -1 0.0
-- "CD1" "CA" 0 -1 0.0
-- "HD1" "HA" 0 -1 0.0
-- "CE1" "CA" 0 -1 0.0
-- "HE1" "HA" 0 -1 0.0
-- "CZ" "CA" 0 -1 0.0
-- "OH" "OH" 0 -1 0.0
-- "HH" "HO" 0 -1 0.0
-- "CE2" "CA" 0 -1 0.0
-- "HE2" "HA" 0 -1 0.0
-- "CD2" "CA" 0 -1 0.0
-- "HD2" "HA" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.TYR.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.TYR.unit.childsequence single int
-- 2
--!entry.TYR.unit.connect array int
-- 1
-- 20
--!entry.TYR.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 20 1
-- 5 6 1
-- 5 7 1
-- 5 8 1
-- 8 9 1
-- 8 18 1
-- 9 10 1
-- 9 11 1
-- 11 12 1
-- 11 13 1
-- 13 14 1
-- 13 16 1
-- 14 15 1
-- 16 17 1
-- 16 18 1
-- 18 19 1
-- 20 21 1
--!entry.TYR.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
-- "R" 1 "A" 17
-- "R" 1 "A" 18
-- "R" 1 "A" 19
-- "R" 1 "A" 20
-- "R" 1 "A" 21
--!entry.TYR.unit.name single str
-- "TYR"
--!entry.TYR.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.877484 3.115795 2.131197
-- 4.267328 4.996267 1.194946
-- 4.059927 5.918911 2.227280
-- 3.400108 5.668218 3.057877
-- 4.699998 7.163547 2.192791
-- 4.538522 7.881891 2.996538
-- 5.547471 7.485542 1.125970
-- 6.169255 8.694617 1.092468
-- 5.956327 9.246984 1.848214
-- 5.754875 6.562900 0.093635
-- 6.414694 6.813595 -0.736962
-- 5.114806 5.318263 0.128119
-- 5.276286 4.599920 -0.675627
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.TYR.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 20 0 0 0 0
--!entry.TYR.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "TYR" 1 22 1 "p" 0
--!entry.TYR.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.TYR.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.TYR.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 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 0.0 0.0
-- 0.0 0.0 0.0
--!entry.VAL.unit.atoms table  str name  str type  int typex  int resx  int flags  int seq  int elmnt  dbl chg
-- "N" "N" 0 1 131072 1 7 -0.404070
-- "H" "H" 0 1 131072 2 1 0.291460
-- "CA" "CT" 0 1 131072 3 6 -0.248670
-- "HA" "H1" 0 1 131072 4 1 0.096610
-- "CB" "CT" 0 1 131072 5 6 0.652680
-- "HB" "HC" 0 1 131072 6 1 -0.125280
-- "CG1" "CT" 0 1 131072 7 6 -0.741410
-- "HG11" "HC" 0 1 131072 8 1 0.188810
-- "HG12" "HC" 0 1 131072 9 1 0.188810
-- "HG13" "HC" 0 1 131072 10 1 0.188810
-- "CG2" "CT" 0 1 131072 11 6 -0.741410
-- "HG21" "HC" 0 1 131072 12 1 0.188810
-- "HG22" "HC" 0 1 131072 13 1 0.188810
-- "HG23" "HC" 0 1 131072 14 1 0.188810
-- "C" "C" 0 1 131072 15 6 0.670480
-- "O" "O" 0 1 131072 16 8 -0.583250
--!entry.VAL.unit.atomspertinfo table  str pname  str ptype  int ptypex  int pelmnt  dbl pchg
-- "N" "N" 0 -1 0.0
-- "H" "H" 0 -1 0.0
-- "CA" "CT" 0 -1 0.0
-- "HA" "H1" 0 -1 0.0
-- "CB" "CT" 0 -1 0.0
-- "HB" "HC" 0 -1 0.0
-- "CG1" "CT" 0 -1 0.0
-- "HG11" "HC" 0 -1 0.0
-- "HG12" "HC" 0 -1 0.0
-- "HG13" "HC" 0 -1 0.0
-- "CG2" "CT" 0 -1 0.0
-- "HG21" "HC" 0 -1 0.0
-- "HG22" "HC" 0 -1 0.0
-- "HG23" "HC" 0 -1 0.0
-- "C" "C" 0 -1 0.0
-- "O" "O" 0 -1 0.0
--!entry.VAL.unit.boundbox array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.VAL.unit.childsequence single int
-- 2
--!entry.VAL.unit.connect array int
-- 1
-- 15
--!entry.VAL.unit.connectivity table  int atom1x  int atom2x  int flags
-- 1 2 1
-- 1 3 1
-- 3 4 1
-- 3 5 1
-- 3 15 1
-- 5 6 1
-- 5 7 1
-- 5 11 1
-- 7 8 1
-- 7 9 1
-- 7 10 1
-- 11 12 1
-- 11 13 1
-- 11 14 1
-- 15 16 1
--!entry.VAL.unit.hierarchy table  str abovetype  int abovex  str belowtype  int belowx
-- "U" 0 "R" 1
-- "R" 1 "A" 1
-- "R" 1 "A" 2
-- "R" 1 "A" 3
-- "R" 1 "A" 4
-- "R" 1 "A" 5
-- "R" 1 "A" 6
-- "R" 1 "A" 7
-- "R" 1 "A" 8
-- "R" 1 "A" 9
-- "R" 1 "A" 10
-- "R" 1 "A" 11
-- "R" 1 "A" 12
-- "R" 1 "A" 13
-- "R" 1 "A" 14
-- "R" 1 "A" 15
-- "R" 1 "A" 16
--!entry.VAL.unit.name single str
-- "VAL"
--!entry.VAL.unit.positions table  dbl x  dbl y  dbl z
-- 3.325770 1.547909 -1.607204E-06
-- 3.909407 0.723611 -2.739882E-06
-- 3.970048 2.845795 -1.311163E-07
-- 3.671663 3.400129 -0.889820
-- 3.576965 3.653838 1.232143
-- 2.496995 3.801075 1.241379
-- 3.997712 2.900483 2.489542
-- 5.077693 2.753265 2.481244
-- 3.716972 3.477628 3.370558
-- 3.499630 1.931323 2.516834
-- 4.274186 5.009602 1.194577
-- 3.973781 5.548460 0.295972
-- 3.993559 5.587585 2.075079
-- 5.354271 4.863178 1.185788
-- 5.485541 2.705207 -4.398755E-06
-- 6.008824 1.593175 -8.449768E-06
--!entry.VAL.unit.residueconnect table  int c1x  int c2x  int c3x  int c4x  int c5x  int c6x
-- 1 15 0 0 0 0
--!entry.VAL.unit.residues table  str name  int seq  int childseq  int startatomx  str restype  int imagingx
-- "VAL" 1 17 1 "p" 0
--!entry.VAL.unit.residuesPdbSequenceNumber array int
-- 0
--!entry.VAL.unit.solventcap array dbl
-- -1.000000
-- 0.0
-- 0.0
-- 0.0
-- 0.0
--!entry.VAL.unit.velocities table  dbl x  dbl y  dbl z
-- 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 0.0 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
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-- 0.0 0.0 0.0
-diff --git a/dat/leap/parm/frcmod.pol12 b/dat/leap/parm/frcmod.pol12
-deleted file mode 100644
-index cff8162..0000000
---- a/dat/leap/parm/frcmod.pol12
-+++ /dev/null
-@@ -1,180 +0,0 @@
--Mainchain torsion parameters
--IPOL
--  4
--
--MASS
--
--BOND
--
--ANGL
--
--DIHEDRAL
--C -N -CT-C    1    0.79            0.0        -1.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--C -N -CT-C    1    1.24            0.0        -2.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--C -N -CT-C    1    0.42            0.0         3.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--N -CT-C -N    1    1.96            0.0        -1.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--N -CT-C -N    1    1.37          180.0        -2.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--N -CT-C -N    1    0.42          180.0         3.  1.0  2.0 frm gly phi-psi gas map MP2(CBS, atz-aqz)+CCSD(T)(adz)
--CT-CT-N -C    1    0.02          180.0        -1.  1.0  2.0 
--CT-CT-N -C    1    0.65            0.0         2.  1.0  2.0 
--H1-CT-N -C    1    0.99          180.0        -1.  1.0  2.0 
--H1-CT-N -C    1    0.80            0.0         2.  1.0  2.0 
--CT-CT-C -N    1    1.34            0.0        -1.  1.0  2.0 
--CT-CT-C -N    1    0.50          180.0         2.  1.0  2.0 
--H1-CT-C -N    1    0.09          180.0        -2.  1.0  2.0 
--H1-CT-C -N    1    1.14            0.0         1.  1.0  2.0 
--
--NONBON
--
--CMAP
--%FLAG CMAP_COUNT 3
--%FLAG CMAP_TITLE
--ALA CMAP
--%FLAG CMAP_RESLIST 26
--ALA ASP SER THR LEU ILE VAL ASN GLN ARG
--HID HIE HIP TRP PHE TYR GLU ASP LYS LYN
--CYS CYX MET ASH GLH CYM
--%FLAG CMAP_RESOLUTION 18
--%FLAG CMAP_PARAMETER
--   0.6996   0.7109   0.7452   0.8985   1.2822   1.4924   0.8283   0.0309
--   0.1762  -0.0044  -0.9781  -0.9596  -0.2536   0.2216   0.2768   0.2998
--   0.3343   0.4811   0.6979   0.5886   0.6524   0.9473   1.2845   1.1558
--   0.6335   0.2926   0.8031  -0.6203  -1.0679  -0.8046  -0.1339   0.1863
--   0.2679   0.4891   0.6519   0.7084   0.4314   0.4697   0.7114   1.0596
--   1.0858   0.7096   0.5322   1.0603  -0.2603  -0.9325  -0.9777  -0.5784
--  -0.1384  -0.0963   0.0316   0.3500   0.5028   0.4746   0.6188   0.9074
--   1.1282   1.2028   0.9105   0.6231   1.0358   0.2832  -0.7467  -0.8248
--  -0.5121  -0.1238  -0.1961  -0.4874  -0.2169   0.2218   0.4082   0.4486
--   0.9788   1.1395   1.0923   1.0718   0.9625   1.1138   1.3863  -0.1392
--  -0.7237  -0.2872   0.4985   0.3261  -0.5791  -1.0942  -0.4770   0.2321
--   0.5573   0.7415   0.5292   0.4950   0.5479   0.9137   1.3146   1.8892
--   0.9379  -0.6194  -0.6632   0.6898   1.7557   1.5728   0.6566  -0.5970
--  -0.8672  -0.1900   0.2293   0.4321  -1.0380  -0.5799   0.3862   1.5984
--   2.3166   2.1500  -0.0677  -1.2216   0.0062   2.3366   3.2155   2.7916
--   1.8380   0.3829  -0.8178  -1.0808  -1.1518  -1.1570  -1.8094  -0.0773
--   2.1498   3.7544   3.6406   0.8498  -1.3804  -0.9843   1.5549   3.2365
--   3.3981   2.9209   2.2171   0.8749  -0.6221  -2.0341  -2.7537  -2.6330
--  -0.3319   2.8137   3.2646   1.8770   0.3246  -1.2216  -1.4980   0.5532
--   2.1118   2.6618   2.5746   2.5164   2.1009   0.9974  -1.3076  -2.7967
--  -2.9532  -2.1699   3.6877   0.8028  -0.7043  -1.5370  -1.7409  -1.0954
--   0.5853   1.2217   1.6359   1.8122   2.1382   2.1394   1.1467  -1.1553
--  -2.0555  -1.8169  -1.0220   0.4087   0.0138  -2.0970  -3.0277  -2.8743
--  -1.2829   0.5478   1.1379   1.4164   1.7734   2.3230   2.4142   1.2562
--  -1.5766  -1.7018  -0.3087   1.2616   2.6633   2.9485  -1.7710  -2.9352
--  -3.2016  -2.3880  -0.8571   0.2752   1.2115   1.6828   2.2605   2.5641
--   1.5681  -1.1818  -2.0490  -0.0671   2.4541   3.1648   1.9621   0.0054
--  -0.5880  -1.1331  -1.1982  -0.9946  -0.7792  -0.0902   0.9375   1.5375
--   1.8883   1.4039  -0.3318  -1.8684  -0.9853   1.1723   2.2107   1.9406
--   1.1240   0.2128   1.1816   0.7833   0.6454   0.3474  -0.5170  -0.9473
--  -0.1769   0.3671   0.4441  -0.0054  -1.1102  -1.1976   0.1113   1.5763
--   1.7120   1.7491   1.6278   1.5039   1.8743   1.3537   1.1335   0.8916
--   0.2183  -0.9854  -1.0827  -0.5687  -0.2308  -0.5702  -0.8166  -0.2464
--   1.0822   1.2795   1.3026   1.7406   1.9548   2.1020   1.2800   0.9715
--   0.8172   0.7412   0.5890   0.3522   0.0954  -0.2460  -0.5892  -0.5927
--  -0.2446   0.9237   1.1241   0.5542   1.0488   1.5582   1.5830   1.4282
--   0.3882   0.4559   0.4963   0.4920   0.6253   0.9252   0.5006  -0.7605
--  -0.6854  -0.3495   0.6981   0.6922  -0.0579   0.2654   0.8917   0.9409
--   0.5017   0.1950   0.2477   0.3903   0.5167   0.6139   0.8817   1.2830
--   0.7453  -0.3047  -0.4839   0.3175  -0.1271  -0.8020  -0.3850   0.2424
--   0.4141   0.2357  -0.0419  -0.0473
--%FLAG CMAP_TITLE
--GLY CMAP
--%FLAG CMAP_RESLIST 1
--GLY
--%FLAG CMAP_RESOLUTION 18
--%COMMENT  GLY CMAP from MP2(CBS atz-aqz)+CCSD(T)(adz) correction
--%COMMENT  from gly-CMAP-optBBV01-gas-formatted-psi-phi.dat
--%COMMENT  PSI PHI
--%FLAG CMAP_PARAMETER
--   1.1507   0.7349   0.5033   0.4851   0.6055   0.6617  -0.1372  -0.4814
--  -0.4244   3.5760  -0.4244  -0.4814  -0.1372   0.6617   0.6055   0.4851
--   0.5033   0.7349   0.8169   0.6015   0.5487   0.7802   1.0366   0.9827
--   0.5364   0.2725   1.1192  -0.5549  -1.1726  -0.9070  -0.1156   0.2913
--   0.3275   0.4620   0.6558   0.7885   0.7603   0.7381   0.9566   1.2999
--   1.3313   0.9787   0.8744   1.4168  -0.1690  -1.1676  -1.3768  -1.0856
--  -0.2490  -0.0108   0.1378   0.4506   0.6648   0.7392   0.9915   1.1016
--   1.2424   1.3636   1.2423   1.0643   1.4604   0.6995  -0.6354  -1.0819
--  -0.9636  -0.5145  -0.2270  -0.2924   0.0124   0.4572   0.7197   0.8353
--   1.1798   1.1241   1.1031   1.2584   1.3540   1.5273   1.8196   0.1895
--  -0.6672  -0.5774  -0.0897  -0.1227  -0.6643  -0.9178  -0.3044   0.4086
--   0.7943   1.0196   0.4751   0.3508   0.5391   1.1479   1.6817   2.1172
--   1.0757  -0.5530  -0.7982   0.1466   0.8419   0.8318   0.3350  -0.6135
--  -0.8554  -0.2406   0.1999   0.4241  -1.1995  -0.7114   0.4296   1.8756
--   2.6117   2.1615  -0.1812  -1.4398  -0.4034   1.4799   2.2439   2.0908
--   1.5528   0.3805  -0.8859  -1.3330  -1.4658  -1.4169  -1.7376   0.0374
--   2.3126   3.9828   3.4776   0.7125  -1.5839  -1.2740   1.1103   2.4687
--   2.5524   2.2668   1.9382   0.8766  -0.7227  -2.3671  -3.1074  -2.8081
--   0.1638   3.0876   3.5261   1.9682   0.2306  -1.3484  -1.5582   0.5419
--   1.8350   2.0962   1.8764   1.8112   1.6715   0.8664  -1.3883  -2.9899
--  -3.0123  -1.9469   5.5352   1.0681  -0.6188  -1.6349  -1.9353  -1.1019
--   0.8247   1.4255   1.5776   1.8010   1.5776   1.4255   0.8247  -1.1019
--  -1.9353  -1.6349  -0.6188   1.0681   0.1638  -1.9469  -3.0123  -2.9899
--  -1.3883   0.8664   1.6715   1.8112   1.8764   2.0962   1.8350   0.5419
--  -1.5582  -1.3484   0.2306   1.9682   3.5261   3.0876  -1.7376  -2.8081
--  -3.1074  -2.3671  -0.7227   0.8766   1.9382   2.2668   2.5524   2.4687
--   1.1103  -1.2740  -1.5839   0.7125   3.4776   3.9828   2.3126   0.0374
--  -1.1995  -1.4169  -1.4658  -1.3330  -0.8859   0.3805   1.5528   2.0908
--   2.2439   1.4799  -0.4034  -1.4398  -0.1812   2.1615   2.6117   1.8756
--   0.4296  -0.7114   0.4751   0.4241   0.1999  -0.2406  -0.8554  -0.6135
--   0.3350   0.8318   0.8419   0.1466  -0.7982  -0.5530   1.0757   2.1172
--   1.6817   1.1479   0.5391   0.3508   1.1798   1.0196   0.7943   0.4086
--  -0.3044  -0.9178  -0.6643  -0.1227  -0.0897  -0.5774  -0.6672   0.1895
--   1.8196   1.5273   1.3540   1.2584   1.1031   1.1241   0.9915   0.8353
--   0.7197   0.4572   0.0124  -0.2924  -0.2270  -0.5145  -0.9636  -1.0819
--  -0.6354   0.6995   1.4604   1.0643   1.2423   1.3636   1.2424   1.1016
--   0.7603   0.7392   0.6648   0.4506   0.1378  -0.0108  -0.2490  -1.0856
--  -1.3768  -1.1676  -0.1690   1.4168   0.8744   0.9787   1.3313   1.2999
--   0.9566   0.7381   0.8169   0.7885   0.6558   0.4620   0.3275   0.2913
--  -0.1156  -0.9070  -1.1726  -0.5549   1.1192   0.2725   0.5364   0.9827
--   1.0366   0.7802   0.5487   0.6015
--%FLAG CMAP_TITLE
--PRO CMAP
--%FLAG CMAP_RESLIST 1
--PRO
--%FLAG CMAP_RESOLUTION 18
--%COMMENT  PRO CMAP from MP2(atz) correction
--%COMMENT  PSI PHI
--%FLAG CMAP_PARAMETER
-- -11.8681 -11.9836 -12.3616 -13.6168 -14.1453 -14.0496 -13.2367 -11.7198
-- -12.3096 -13.3794 -14.8656 -16.1479 -16.2807 -15.2755 -14.2653 -13.6480
-- -13.2047 -12.3285  -6.6149  -6.6085  -6.9286  -8.0418  -8.9648  -9.1397
--  -8.0198  -7.5099  -8.3788  -9.3943 -10.1089 -10.4542 -10.0455  -9.4001
--  -8.8431  -8.2531  -7.6409  -6.9275  -2.2957  -2.2463  -2.3664  -3.3373
--  -4.3855  -4.6521  -3.5502  -3.0913  -3.9517  -5.7538  -5.9899  -5.5195
--  -4.8746  -4.7226  -4.4199  -3.7774  -3.1315  -2.5488   0.6680   0.7260
--   0.9072   0.3973  -0.5339  -0.8094   0.0774  -0.6931  -1.1404  -1.1815
--  -1.1333  -0.6621  -0.7192  -1.4151  -1.1788  -0.0419   1.2083   0.4615
--   2.1095   4.2916   4.4484   4.5978   2.0399   2.3643   1.5854  -0.6165
--  -2.3163  -2.1003  -1.6863  -2.0963   1.1545   0.2034   0.3478   1.5816
--   2.8385   3.6463   1.4654   1.9240   2.1607   2.3294   2.1657   1.1236
--   0.0568  -1.0419  -1.1277   0.0585   1.0645   0.9305  -0.0229  -1.3432
--  -1.8853  -0.9112   0.1465   0.8421   0.7720   0.5083   2.0895   4.2326
--   3.4621   1.6070  -0.1446  -0.4766   0.0496   1.9172   2.8496   2.5803
--   1.8081   0.4834  -0.8311  -0.9350  -0.4975   0.0686   0.1101   2.1266
--   4.1675   4.8614   3.2766   0.8449  -1.0386  -0.7694   1.0610   2.6106
--   2.9484   2.6931   2.3165   1.1273  -0.6244  -1.8051  -1.8110  -1.1012
--   0.8389   3.2290   4.5077   3.5467   1.5644  -0.8184  -1.6190  -0.0314
--   1.4359   1.9499   1.9228   2.1114   2.0614   0.8497  -1.6471  -2.9782
--  -2.4091  -1.0655   2.1214   2.4093   1.8722   0.8322  -0.9802  -2.0624
--  -0.9195  -0.7585   0.3481   0.2424   0.7417   1.3245   0.8544  -1.4936
--  -3.4435  -3.2387  -1.8418  -0.1330   1.1045  -0.0764  -1.2071  -2.5678
--  -3.1670  -2.1847  -1.3846  -1.6251  -1.7513  -1.1878  -0.5694  -0.9375
--  -3.0564  -4.7386  -4.5548  -3.3367  -2.2528  -0.6426  -2.6725  -4.4937
--  -5.8072  -6.1904  -5.2607  -4.0146  -3.6532  -3.7922  -3.4941  -3.0741
--  -3.5874  -5.8952  -8.2189  -7.9584  -6.6024  -5.1969  -2.9854  -5.5137
--  -7.9466  -9.1555  -9.7366  -9.4550  -8.4636  -7.2113  -6.5882  -6.3548
--  -6.2295  -6.8226  -8.8572 -11.4670 -11.6480 -10.2777  -8.5312  -6.9800
--  -8.2061  -5.8153 -11.6999 -12.2452 -12.6181 -13.0581 -13.3102 -12.5095
-- -11.5831 -11.1878 -11.4400 -12.4275 -14.0503 -14.7786 -14.2390 -13.2677
-- -14.5183 -11.0713 -10.6889 -11.0171 -13.0625 -13.4223 -13.6765 -14.3336
-- -14.6319 -14.0585 -16.8736 -16.1852 -15.4669 -15.8732 -16.5863 -16.5814
-- -16.0226 -15.6145 -14.9156 -14.2166 -13.6532 -13.3471 -14.4252 -14.5993
-- -14.7349 -15.6092 -15.9535 -15.6075 -16.3631 -15.6054 -15.8061 -16.5334
-- -17.0429 -16.9562 -16.5669 -16.5470 -15.8568 -15.1665 -15.5102 -15.0609
-- -15.7879 -15.7763 -15.7932 -16.8848 -17.2752 -17.1565 -17.2433 -16.5548
-- -16.1162 -16.6112 -17.8811 -19.0447 -19.4487 -18.9047 -17.8098 -17.1771
-- -17.3673 -16.7746 -17.1505 -16.9534 -16.8516 -18.1603 -18.1481 -18.1358
-- -18.1236 -17.5042 -16.4263 -16.6890 -18.7194 -21.1332 -22.3304 -21.2623
-- -19.7629 -19.1877 -19.2243 -18.4884
--
--
-diff --git a/dat/leap/parm/parmpol12.dat b/dat/leap/parm/parmpol12.dat
-deleted file mode 100644
-index 13fefad..0000000
---- a/dat/leap/parm/parmpol12.dat
-+++ /dev/null
-@@ -1,756 +0,0 @@
--based on PARM99 ff11D1, Thole-Linear SL=2.5874
--C  12.01         1.2955    2.5874    sp2 C carbonyl group 
--C2 12.01         1.2955    2.5874    sp2 C
--CA 12.01         1.2955    2.5874    sp2 C pure aromatic (benzene)
--CB 12.01         1.2955    2.5874    sp2 aromatic C, 5&6 membered ring junction
--CC 12.01         1.2955    2.5874    sp2 aromatic C, 5 memb. ring HIS
--CD 12.01         1.2955    2.5874    sp2 C atom in the middle of: C=CD-CD=C
--CK 12.01         1.2955    2.5874    sp2 C 5 memb.ring in purines
--CM 12.01         1.2955    2.5874    sp2 C  pyrimidines in pos. 5 & 6
--CN 12.01         1.2955    2.5874    sp2 C aromatic 5&6 memb.ring junct.(TRP)
--CQ 12.01         1.2955    2.5874    sp2 C in 5 mem.ring of purines between 2 N
--CR 12.01         1.2955    2.5874    sp2 arom as CQ but in HIS
--CT 12.01         0.9399    2.5874    sp3 aliphatic C
--CV 12.01         1.2955    2.5874    sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)
--CW 12.01         1.2955    2.5874    sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)
--C* 12.01         1.2955    2.5874    sp2 arom. 5 memb.ring w/1 subst. (TRP)
--CY 12.01         1.3916    2.5874    nitrile C (Howard et al.JCC,16,243,1995)
--CZ 12.01         1.3916    2.5874    sp C (Howard et al.JCC,16,243,1995)
--C0 40.08                               calcium
--H  1.008         0.4255    2.5874    H bonded to nitrogen atoms
--H0 1.008         0.4255    2.5874    for Gly only
--HC 1.008         0.4255    2.5874    H aliph. bond. to C without electrwd.group
--H1 1.008         0.4255    2.5874    H aliph. bond. to C with 1 electrwd. group
--H2 1.008         0.4255    2.5874    H aliph. bond. to C with 2 electrwd.groups
--H3 1.008         0.4255    2.5874    H aliph. bond. to C with 3 eletrwd.groups
--HA 1.008         0.4255    2.5874    H arom. bond. to C without elctrwd. groups
--H4 1.008         0.4255    2.5874    H arom. bond. to C with 1 electrwd. group
--H5 1.008         0.4255    2.5874    H arom.at C with 2 elctrwd. gr,+HCOO group
--HO 1.008         0.4255    2.5874    hydroxyl group
--HS 1.008         0.4255    2.5874    hydrogen bonded to sulphur (pol?)
--HW 1.008         0.1700    2.4410    H in POL3 water
--HP 1.008         0.4255    2.5874    H bonded to C next to positively charged gr
--HZ 1.008         0.4255    2.5874    H bond sp C (Howard et al.JCC,16,243,1995)
--F  19.00         0.4839    2.5874    fluorine
--Cl 35.45         2.3707    2.5874    chlorine
--IM 35.45         2.3707    2.5874    assumed to be Cl- (ion minus)
--Br 79.90         3.5016    2.5874    bromine
--I  126.9         5.5787    2.5874    iodine
--IB 131.0                             'big ion w/ waters' for vacuum (Na+, 6H2O)
--MG 24.305        0.120     2.5874     magnesium
--N  14.01         0.9603    2.5874    sp2 nitrogen in amide groups
--NA 14.01         0.9603    2.5874    sp2 N in 5 memb.ring w/H atom (HIS)
--NB 14.01         0.9603    2.5874    sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)
--NC 14.01         0.9603    2.5874    sp2 N in 6 memb.ring w/LP (ADE,GUA)
--N2 14.01         0.9603    2.5874    sp2 N in amino groups
--N3 14.01         0.9603    2.5874    sp3 N for charged amino groups (Lys, etc)
--NT 14.01         0.9603    2.5874    sp3 N for amino groups amino groups 
--N* 14.01         0.9603    2.5874    sp2 N 
--NY 14.01         0.9603    2.5874    nitrile N (Howard et al.JCC,16,243,1995)
--O  16.00         0.6049    2.5874    carbonyl group oxygen
--O2 16.00         0.6049    2.5874    carboxyl and phosphate group oxygen
--OW 16.00         0.5280    2.4410    oxygen in POL3 water
--OH 16.00         0.6148    2.5874    oxygen in hydroxyl group
--OS 16.00         0.6148    2.5874    ether and ester oxygen
--P  30.97         1.7927    2.5874    phosphate,pol:JACS,112,8543,90,K.J.Miller
--S  32.06         3.1686    2.5874    S in disulfide linkage,pol:JPC,102,2399,98
--SH 32.06         3.1686    2.5874    S in cystine
--S4 32.06         2.3149    2.5874    S
--CU 63.55                             copper
--FE 55.00                             iron
--Li  6.94         0.029     2.5874    lithium, ions pol:J.PhysC,11,1541,(1978)
--IP 22.99         0.250     2.5874    assumed to be Na+ (ion plus)
--Na 22.99         0.250     2.5874    Na+, ions pol:J.PhysC,11,1541,(1978)
--K  39.10         1.060     2.5874    potassium
--Rb 85.47                             rubidium
--Cs 132.91                            cesium
--Zn  65.4                             Zn2+ 
--LP  3.00         0.000               lone pair
--
--C   H   HO  N   NA  NB  NC  N2  NT  N2  N3  N*  O   OH  OS  P   O2 
--OW-HW  320.0    1.0000    ! POL3, SPC/E water
--HW-HW  553.0    1.6330      POL3, SPC/E water
--C -C   310.0    1.525       Junmei et al, 1999
--C -CA  469.0    1.409       JCC,7,(1986),230; (not used any more in TYR)
--C -CB  447.0    1.419       JCC,7,(1986),230; GUA
--C -CM  410.0    1.444       JCC,7,(1986),230; THY,URA
--C -CT  317.0    1.522       JCC,7,(1986),230; AA
--C -N   490.0    1.335       JCC,7,(1986),230; AA
--C -N*  424.0    1.383       JCC,7,(1986),230; CYT,URA
--C -NA  418.0    1.388       JCC,7,(1986),230; GUA.URA
--C -NC  457.0    1.358       JCC,7,(1986),230; CYT
--C -O   570.0    1.229       JCC,7,(1986),230; AA,CYT,GUA,THY,URA
--C -O2  656.0    1.250       JCC,7,(1986),230; GLU,ASP
--C -OH  450.0    1.364       JCC,7,(1986),230; (not used any more for TYR) 
--C -OS  450.0    1.323       Junmei et al, 1999
--C -H4  367.0    1.080       Junmei et al, 1999
--C -H5  367.0    1.080       Junmei et al, 1999
--CA-CA  469.0    1.400       JCC,7,(1986),230; BENZENE,PHE,TRP,TYR
--CA-CB  469.0    1.404       JCC,7,(1986),230; ADE,TRP
--CA-CM  427.0    1.433       JCC,7,(1986),230; CYT
--CA-CN  469.0    1.400       JCC,7,(1986),230; TRP
--CA-CT  317.0    1.510       JCC,7,(1986),230; PHE,TYR
--CA-HA  367.0    1.080       changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
--CA-H4  367.0    1.080       changed from 340. bsd on C6H6 nmodes; no assigned
--CA-N2  481.0    1.340       JCC,7,(1986),230; ARG,CYT,GUA
--CA-NA  427.0    1.381       JCC,7,(1986),230; GUA
--CA-NC  483.0    1.339       JCC,7,(1986),230; ADE,CYT,GUA
--CA-OH  450.0    1.364       substituted for C-OH in tyr 
--CB-CB  520.0    1.370       JCC,7,(1986),230; ADE,GUA
--CB-N*  436.0    1.374       JCC,7,(1986),230; ADE,GUA
--CB-NB  414.0    1.391       JCC,7,(1986),230; ADE,GUA
--CB-NC  461.0    1.354       JCC,7,(1986),230; ADE,GUA
--CD-HA  367.0    1.080       Junmei et al, 1999 
--CD-CD  469.0    1.400       Junmei et al, 1999
--CD-CM  549.0    1.350       Junmei et al, 1999
--CD-CT  317.0    1.510       Junmei et al, 1999
--CK-H5  367.0    1.080       changed from 340. bsd on C6H6 nmodes; ADE,GUA
--CK-N*  440.0    1.371       JCC,7,(1986),230; ADE,GUA
--CK-NB  529.0    1.304       JCC,7,(1986),230; ADE,GUA
--CM-CM  549.0    1.350       JCC,7,(1986),230; CYT,THY,URA
--CM-CT  317.0    1.510       JCC,7,(1986),230; THY
--CM-HA  367.0    1.080       changed from 340. bsd on C6H6 nmodes; CYT,URA
--CM-H4  367.0    1.080       changed from 340. bsd on C6H6 nmodes; CYT,URA
--CM-H5  367.0    1.080       changed from 340. bsd on C6H6 nmodes; not assigned
--CM-N*  448.0    1.365       JCC,7,(1986),230; CYT,THY,URA
--CM-OS  480.0    1.240       Junmei et al, 1999
--CQ-H5  367.0    1.080       changed from 340. bsd on C6H6 nmodes; ADE
--CQ-NC  502.0    1.324       JCC,7,(1986),230; ADE
--CT-CT  310.0    1.526       JCC,7,(1986),230; AA, SUGARS
--CT-HC  340.0    1.090       changed from 331 bsd on NMA nmodes; AA, SUGARS
--CT-H0  340.0    1.090       changed from 331 bsd on NMA nmodes; AA, RIBOSE
--CT-H1  340.0    1.090       changed from 331 bsd on NMA nmodes; AA, RIBOSE
--CT-H2  340.0    1.090       changed from 331 bsd on NMA nmodes; SUGARS
--CT-H3  340.0    1.090       changed from 331 bsd on NMA nmodes; not assigned
--CT-HP  340.0    1.090       changed from 331; AA-lysine, methyl ammonium cation
--CT-N*  337.0    1.475       JCC,7,(1986),230; ADE,CYT,GUA,THY,URA
--CT-N2  337.0    1.463       JCC,7,(1986),230; ARG
--CT-OH  320.0    1.410       JCC,7,(1986),230; SUGARS
--CT-OS  320.0    1.410       JCC,7,(1986),230; NUCLEIC ACIDS
--C*-HC  367.0    1.080       changed from 340. bsd on C6H6 nmodes, not needed AA
--C*-CB  388.0    1.459       JCC,7,(1986),230; TRP
--C*-CT  317.0    1.495       JCC,7,(1986),230; TRP
--C*-CW  546.0    1.352       JCC,7,(1986),230; TRP
--CB-CN  447.0    1.419       JCC,7,(1986),230; TRP
--CC-CT  317.0    1.504       JCC,7,(1986),230; HIS
--CC-CV  512.0    1.375       JCC,7,(1986),230; HIS(delta)
--CC-CW  518.0    1.371       JCC,7,(1986),230; HIS(epsilon)
--CC-NA  422.0    1.385       JCC,7,(1986),230; HIS
--CC-NB  410.0    1.394       JCC,7,(1986),230; HIS
--CN-NA  428.0    1.380       JCC,7,(1986),230; TRP
--CR-H5  367.0    1.080       changed from 340. bsd on C6H6 nmodes;HIS
--CR-NA  477.0    1.343       JCC,7,(1986),230; HIS
--CR-NB  488.0    1.335       JCC,7,(1986),230; HIS
--CT-N   337.0    1.449       JCC,7,(1986),230; AA
--CT-N3  367.0    1.471       JCC,7,(1986),230; LYS
--CT-NT  367.0    1.471       for neutral amines 
--CT-S   227.0    1.810       changed from 222.0 based on dimethylS nmodes
--CT-SH  237.0    1.810       changed from 222.0 based on methanethiol nmodes
--CT-CY  400.0    1.458       Howard et al JCC.16,243,1995
--CT-CZ  400.0    1.459       Howard et al JCC,16,243,1995
--CV-H4  367.0    1.080       changed from 340. bsd on C6H6 nmodes; HIS
--CV-NB  410.0    1.394       JCC,7,(1986),230; HIS
--CW-H4  367.0    1.080       changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
--CW-NA  427.0    1.381       JCC,7,(1986),230; HIS,TRP
--CY-NY  600.0    1.150       Howard et al JCC,16,243,1995
--CZ-CZ  600.0    1.206       Howard et al JCC,16,243,1995
--CZ-HZ  400.0    1.056       Howard et al JCC,16,243,1995
--O2-P   525.0    1.480       JCC,7,(1986),230; NA PHOSPHATES
--OH-P   230.0    1.610       JCC,7,(1986),230; NA PHOSPHATES
--OS-P   230.0    1.610       JCC,7,(1986),230; NA PHOSPHATES
--H -N2  434.0    1.010       JCC,7,(1986),230; ADE,CYT,GUA,ARG
--H -N*  434.0    1.010       for plain unmethylated bases ADE,CYT,GUA,ARG
--H -NA  434.0    1.010       JCC,7,(1986),230; GUA,URA,HIS
--H -N   434.0    1.010       JCC,7,(1986),230; AA
--H -N3  434.0    1.010       JCC,7,(1986),230; LYS    
--H -NT  434.0    1.010       for neutral amines 
--HO-OH  553.0    0.960       JCC,7,(1986),230; SUGARS,SER,TYR
--HO-OS  553.0    0.960       JCC,7,(1986),230; NUCLEOTIDE ENDS
--HS-SH  274.0    1.336       JCC,7,(1986),230; CYS
--S -S   166.0    2.038       JCC,7,(1986),230; CYX   (SCHERAGA)
--F -CT  367.0    1.380       JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3
--Cl-CT  232.0    1.766       6-31g* opt
--Br-CT  159.0    1.944       Junmei et al,99 
--I -CT  148.0    2.166       Junmei et al,99 
--F -CA  386.0    1.359       Junmei et al,99 
--Cl-CA  193.0    1.727       Junmei et al,99 
--I -CA  171.0    2.075       Junmei et al,99 
--Br-CA  172.0    1.890       Junmei et al,99
--LP-O   600.0    0.200       or 0.35
--LP-OH  600.0    0.200       or 0.35
--LP-OS  600.0    0.200       or 0.35
--LP-N3  600.0    0.200       or 0.35
--LP-NT  600.0    0.200       or 0.35
--LP-NB  600.0    0.200       or 0.35 histidines, nucleic acids
--LP-NC  600.0    0.200       or 0.35 nucleic acids
--LP-S   600.0    0.700       cys,cyx,met
--LP-SH  600.0    0.700       cys,cyx
--
--HW-OW-HW    100.      104.52    TIP3P water
--HW-HW-OW      0.      127.74    (found in crystallographic water with 3 bonds)
--C -C -O     80.0      120.00    Junmei et al, 1999 acrolein
--C -C -OH    80.0      120.00    Junmei et al, 1999
--CA-C -CA    63.0      120.00    changed from 85.0  bsd on C6H6 nmodes; AA
--CA-C -OH    70.0      120.00    AA (not used in tyr)
--CB-C -NA    70.0      111.30    NA
--CB-C -O     80.0      128.80
--CM-C -NA    70.0      114.10
--CM-C -O     80.0      125.30
--CT-C -O     80.0      120.40
--CT-C -O2    70.0      117.00
--CT-C -N     70.0      116.60    AA general
--CT-C -CT    63.0      117.00    Junmei et al, 1999
--CT-C -OS    80.0      115.00    Junmei et al, 1999
--CT-C -OH    80.0      110.00    Junmei et al, 1999
--N*-C -NA    70.0      115.40
--N*-C -NC    70.0      118.60
--N*-C -O     80.0      120.90
--NA-C -O     80.0      120.60
--NC-C -O     80.0      122.50
--N -C -O     80.0      122.90    AA general
--O -C -O     80.0      126.00    AA COO- terminal residues
--O -C -OH    80.0      120.00    (check with Junmei for: theta0:120.0?)
--O -C -OS    80.0      125.00    Junmei et al, 1999
--O2-C -O2    80.0      126.00    AA GLU            (SCH JPC 79,2379)
--H4-C -C     50.0      120.00    Junmei et al, 1999 
--H4-C -CM    50.0      115.00    Junmei et al, 1999 
--H4-C -CT    50.0      115.00    Junmei et al, 1999
--H4-C -O     50.0      120.00    Junmei et al, 1999
--H4-C -OH    50.0      120.00    Junmei et al, 1999
--H5-C -N     50.0      120.00    Junmei et al, 1999
--H5-C -O     50.0      119.00    Junmei et al, 1999
--H5-C -OH    50.0      107.00    Junmei et al, 1999
--H5-C -OS    50.0      107.00    Junmei et al, 1999
--C -CA-CA    63.0      120.00    changed from 85.0  bsd on C6H6 nmodes
--C -CA-HA    50.0      120.00    AA (not used in tyr)
--CA-CA-CA    63.0      120.00    changed from 85.0  bsd on C6H6 nmodes
--CA-CA-CB    63.0      120.00    changed from 85.0  bsd on C6H6 nmodes
--CA-CA-CT    70.0      120.00
--CA-CA-HA    50.0      120.00
--CA-CA-H4    50.0      120.00
--CA-CA-OH    70.0      120.00    replacement in tyr
--CA-CA-CN    63.0      120.00    changed from 85.0  bsd on C6H6 nmodes; AA trp
--CB-CA-HA    50.0      120.00
--CB-CA-H4    50.0      120.00
--CB-CA-N2    70.0      123.50
--CB-CA-NC    70.0      117.30
--CM-CA-N2    70.0      120.10
--CM-CA-NC    70.0      121.50
--CN-CA-HA    50.0      120.00    AA trp
--NA-CA-NC    70.0      123.30
--N2-CA-NA    70.0      116.00
--N2-CA-NC    70.0      119.30
--N2-CA-N2    70.0      120.00    AA arg
--F -CA-CA    70.0      121.00    Junmei et al,99 
--Cl-CA-CA    70.0      118.80    Junmei et al,99 
--Br-CA-CA    70.0      118.80    Junmei et al,99
--I -CA-CA    70.0      118.80    Junmei et al,99 
--C -CB-CB    63.0      119.20    changed from 85.0  bsd on C6H6 nmodes; NA gua
--C -CB-NB    70.0      130.00
--CA-CB-CB    63.0      117.30    changed from 85.0  bsd on C6H6 nmodes; NA ade
--CA-CB-NB    70.0      132.40    
--CB-CB-N*    70.0      106.20
--CB-CB-NB    70.0      110.40
--CB-CB-NC    70.0      127.70
--C*-CB-CA    63.0      134.90    changed from 85.0  bsd on C6H6 nmodes; AA trp
--C*-CB-CN    63.0      108.80    changed from 85.0  bsd on C6H6 nmodes; AA trp
--CA-CB-CN    63.0      116.20    changed from 85.0  bsd on C6H6 nmodes; AA trp
--N*-CB-NC    70.0      126.20
--CD-CD-CM    63.0      120.00    Junmei et al, 1999
--CD-CD-CT    70.0      120.00    Junmei et al, 1999
--CM-CD-CT    70.0      120.00    Junmei et al, 1999
--HA-CD-HA    35.0      119.00    Junmei et al, 1999
--HA-CD-CD    50.0      120.00    Junmei et al, 1999
--HA-CD-CM    50.0      120.00    Junmei et al, 1999
--H5-CK-N*    50.0      123.05
--H5-CK-NB    50.0      123.05
--N*-CK-NB    70.0      113.90
--C -CM-CM    63.0      120.70    changed from 85.0  bsd on C6H6 nmodes; NA thy
--C -CM-CT    70.0      119.70
--C -CM-HA    50.0      119.70
--C -CM-H4    50.0      119.70
--CA-CM-CM    63.0      117.00    changed from 85.0  bsd on C6H6 nmodes; NA cyt
--CA-CM-HA    50.0      123.30
--CA-CM-H4    50.0      123.30
--CM-CM-CT    70.0      119.70
--CM-CM-HA    50.0      119.70
--CM-CM-H4    50.0      119.70
--CM-CM-N*    70.0      121.20
--CM-CM-OS    80.0      125.00    Junmei et al, 1999
--H4-CM-N*    50.0      119.10
--H4-CM-OS    50.0      113.00    Junmei et al, 1999
--HA-CM-HA    35.0      120.00    Junmei et al, 1999
--HA-CM-CD    50.0      120.00    Junmei et al, 1999
--HA-CM-CT    50.0      120.00    Junmei et al, 1999
--NC-CQ-NC    70.0      129.10
--H5-CQ-NC    50.0      115.45
--H0-CT-H0    35.0      109.50
--H0-CT-N     50.0      109.50    AA general  changed based on NMA nmodes
--C -CT-H0    50.0      109.50    AA general  changed based on NMA nmodes
--H1-CT-H1    35.0      109.50
--H1-CT-N*    50.0      109.50    changed based on NMA nmodes
--H1-CT-OH    50.0      109.50    changed based on NMA nmodes 
--H1-CT-OS    50.0      109.50    changed based on NMA nmodes 
--H1-CT-CM    50.0      109.50    Junmei et al, 1999 
--H1-CT-CY    50.0      110.00    Junmei et al, 1999
--H1-CT-CZ    50.0      110.00    Junmei et al, 1999
--H1-CT-N     50.0      109.50    AA general  changed based on NMA nmodes
--H1-CT-S     50.0      109.50    AA cys     changed based on NMA nmodes
--H1-CT-SH    50.0      109.50    AA cyx     changed based on NMA nmodes
--H1-CT-N2    50.0      109.50    AA arg     changed based on NMA nmodes
--H1-CT-NT    50.0      109.50    neutral amines 
--H2-CT-H2    35.0      109.50    AA lys
--H2-CT-N*    50.0      109.50    changed based on NMA nmodes
--H2-CT-OS    50.0      109.50    changed based on NMA nmodes
--HP-CT-HP    35.0      109.50    AA lys, ch3nh4+
--HP-CT-N3    50.0      109.50    AA lys, ch3nh3+, changed based on NMA nmodes
--HC-CT-HC    35.0      109.50
--HC-CT-CM    50.0      109.50    changed based on NMA nmodes
--HC-CT-CD    50.0      109.50    Junmei et al, 1999
--HC-CT-CZ    50.0      110.00    Junmei et al, 1999
--C -CT-H1    50.0      109.50    AA general  changed based on NMA nmodes
--C -CT-HP    50.0      109.50    AA zwitterion  changed based on NMA nmodes
--C -CT-HC    50.0      109.50    AA gln      changed based on NMA nmodes
--C -CT-N     63.0      110.10    AA general
--C -CT-N3    80.0      111.20    AA amino terminal residues
--C -CT-CT    63.0      111.10    AA general
--C -CT-OS    60.0      109.50    Junmei et al, 1999
--CA-CT-HC    50.0      109.50    AA tyr     changed based on NMA nmodes
--CC-CT-CT    63.0      113.10    AA his
--CC-CT-HC    50.0      109.50    AA his     changed based on NMA nmodes
--CM-CT-CT    63.0      111.00    Junmei et al, 1999 (last change: Mar24,99)
--CM-CT-OS    50.0      109.50    Junmei et al, 1999
--CT-CT-CT    40.0      109.50
--CT-CT-HC    50.0      109.50    changed based on NMA nmodes
--CT-CT-H1    50.0      109.50    changed based on NMA nmodes
--CT-CT-H2    50.0      109.50    changed based on NMA nmodes
--CT-CT-HP    50.0      109.50    changed based on NMA nmodes
--CT-CT-N*    50.0      109.50
--CT-CT-OH    50.0      109.50
--CT-CT-OS    50.0      109.50
--CT-CT-S     50.0      114.70    AA cyx            (SCHERAGA  JPC 79,1428)
--CT-CT-SH    50.0      108.60    AA cys
--CT-CT-CA    63.0      114.00    AA phe tyr          (SCH JPC  79,2379)
--CT-CT-N2    80.0      111.20    AA arg             (JCP 76, 1439)
--CT-CT-N     80.0      109.70    AA ala, general    (JACS 94, 2657)
--CT-CT-N3    80.0      111.20    AA lys             (JCP 76, 1439)
--CT-CT-NT    80.0      111.20    neutral amines 
--CT-CT-CY    63.0      110.00    Junmei et al, 1999    
--CT-CT-CZ    63.0      110.00    Junmei et al, 1999
--C*-CT-CT    63.0      115.60    AA trp
--C*-CT-HC    50.0      109.50    AA trp    changed based on NMA nmodes
--OS-CT-OS   160.0      101.00    Junmei et al, 1999
--OS-CT-CY    50.0      110.00    Junmei et al, 1999
--OS-CT-CZ    50.0      110.00    Junmei et al, 1999
--OS-CT-N*    50.0      109.50
--F -CT-F     77.0      109.10    JCC,13,(1992),963;
--F -CT-H1    50.0      109.50    JCC,13,(1992),963;
--F -CT-CT    50.0      109.00    
--F -CT-H2    50.0      109.50  
--Cl-CT-CT    50.0      108.50    (6-31g* opt value)
--Cl-CT-H1    50.0      108.50    (6-31g* opt value)  
--Br-CT-CT    50.0      108.00    Junmei et al 99 
--Br-CT-H1    50.0      106.50    Junmei et al 99 
--I -CT-CT    50.0      106.00    Junmei et al,99 
--CT-CC-NA    70.0      120.00    AA his
--CT-CC-CV    70.0      120.00    AA his
--CT-CC-NB    70.0      120.00    AA his
--CV-CC-NA    70.0      120.00    AA his
--CW-CC-NA    70.0      120.00    AA his
--CW-CC-NB    70.0      120.00    AA his
--CT-CC-CW    70.0      120.00    AA his
--H5-CR-NA    50.0      120.00    AA his
--H5-CR-NB    50.0      120.00    AA his
--NA-CR-NA    70.0      120.00    AA his
--NA-CR-NB    70.0      120.00    AA his
--CC-CV-H4    50.0      120.00    AA his
--CC-CV-NB    70.0      120.00    AA his
--H4-CV-NB    50.0      120.00    AA his
--CC-CW-H4    50.0      120.00    AA his
--CC-CW-NA    70.0      120.00    AA his
--C*-CW-H4    50.0      120.00    AA trp
--C*-CW-NA    70.0      108.70    AA trp
--H4-CW-NA    50.0      120.00    AA his
--CB-C*-CT    70.0      128.60    AA trp
--CB-C*-CW    63.0      106.40    changed from 85.0  bsd on C6H6 nmodes; AA trp
--CT-C*-CW    70.0      125.00    AA trp
--CA-CN-CB    63.0      122.70    changed from 85.0  bsd on C6H6 nmodes; AA trp
--CA-CN-NA    70.0      132.80    AA trp
--CB-CN-NA    70.0      104.40    AA trp
--CT-CY-NY    80.0      180.00    Junmei et al, 1999
--CT-CZ-CZ    80.0      180.00    Junmei et al, 1999
--CZ-CZ-HZ    50.0      180.00    Junmei et al, 1999
--C -N -CT    50.0      121.90    AA general
--C -N -H     50.0      120.00    AA general, gln, asn,changed based on NMA nmodes
--CT-N -H     50.0      118.04    AA general,     changed based on NMA nmodes
--CT-N -CT    50.0      118.00    AA pro             (DETAR JACS 99,1232)
--H -N -H     35.0      120.00    ade,cyt,gua,gln,asn     **
--C -N*-CM    70.0      121.60
--C -N*-CT    70.0      117.60
--C -N*-H     50.0      119.20    changed based on NMA nmodes
--CB-N*-CK    70.0      105.40
--CB-N*-CT    70.0      125.80
--CB-N*-H     50.0      125.80    for unmethylated n.a. bases,chngd bsd NMA nmodes
--CK-N*-CT    70.0      128.80
--CK-N*-H     50.0      128.80    for unmethylated n.a. bases,chngd bsd NMA nmodes
--CM-N*-CT    70.0      121.20
--CM-N*-H     50.0      121.20    for unmethylated n.a. bases,chngd bsd NMA nmodes
--CA-N2-H     50.0      120.00    
--CA-N2-CT    50.0      123.20    AA arg
--CT-N2-H     50.0      118.40    AA arg
--H -N2-H     35.0      120.00    
--CT-N3-H     50.0      109.50    AA lys,     changed based on NMA nmodes
--CT-N3-CT    50.0      109.50    AA pro/nt
--H -N3-H     35.0      109.50    AA lys, AA(end)
--CT-NT-H     50.0      109.50    neutral amines 
--CT-NT-CT    50.0      109.50    neutral amines 
--H -NT-H     35.0      109.50    neutral amines 
--C -NA-C     70.0      126.40
--C -NA-CA    70.0      125.20
--C -NA-H     50.0      116.80    changed based on NMA nmodes
--CA-NA-H     50.0      118.00    changed based on NMA nmodes
--CC-NA-CR    70.0      120.00    AA his
--CC-NA-H     50.0      120.00    AA his,    changed based on NMA nmodes
--CR-NA-CW    70.0      120.00    AA his
--CR-NA-H     50.0      120.00    AA his,    changed based on NMA nmodes
--CW-NA-H     50.0      120.00    AA his,    changed based on NMA nmodes
--CN-NA-CW    70.0      111.60    AA trp
--CN-NA-H     50.0      123.10    AA trp,    changed based on NMA nmodes
--CB-NB-CK    70.0      103.80
--CC-NB-CR    70.0      117.00    AA his
--CR-NB-CV    70.0      117.00    AA his
--C -NC-CA    70.0      120.50
--CA-NC-CB    70.0      112.20
--CA-NC-CQ    70.0      118.60
--CB-NC-CQ    70.0      111.00
--C -OH-HO    50.0      113.00    (not used in tyr anymore)
--CA-OH-HO    50.0      113.00    replacement in tyr
--CT-OH-HO    55.0      108.50
--HO-OH-P     45.0      108.50
--C -OS-CT    60.0      117.00    Junmei et al, 1999
--CM-OS-CT    60.0      117.00    Junmei et al, 1999
--CT-OS-CT    60.0      109.50
--CT-OS-P    100.0      120.50
--P -OS-P    100.0      120.50
--O2-P -OH    45.0      108.23
--O2-P -O2   140.0      119.90
--O2-P -OS   100.0      108.23
--OH-P -OS    45.0      102.60
--OS-P -OS    45.0      102.60
--CT-S -CT    62.0       98.90    AA met
--CT-S -S     68.0      103.70    AA cyx             (SCHERAGA  JPC 79,1428)
--CT-SH-HS    43.0       96.00    changed from 44.0 based on methanethiol nmodes
--HS-SH-HS    35.0       92.07    AA cys
--CB-NB-LP   150.0       126.0    NA
--CC-NB-LP   150.0       126.0    his,NA
--CK-NB-LP   150.0       126.0    NA
--CR-NB-LP   150.0       126.0    his,NA
--CV-NB-LP   150.0       126.0    his,NA
--C -NC-LP   150.0       120.0    NA
--CA-NC-LP   150.0       120.0    NA
--CB-NC-LP   150.0       120.0    NA
--CQ-NC-LP   150.0       120.0    NA
--CT-N3-LP   150.0       109.5    in neutral lysine
--H -N3-LP   150.0       109.5    in neutral lysine
--CT-NT-LP   150.0       109.5
--H -NT-LP   150.0       109.5
--C -O -LP   150.0       120.0
--LP-O -LP   150.0       120.0
--C -OH-LP   150.0       120.0
--CT-OH-LP   150.0       109.5
--HO-OH-LP   150.0       109.5
--LP-OH-LP   150.0       109.5
--C -OS-LP   150.0       109.5 
--CM-OS-LP   150.0       109.5    methyl vinyl ether
--CT-OS-LP   150.0       109.5
--LP-OS-LP   150.0       109.5
--CT-S -LP   150.0        90.0    cys,cyx,met
--CT-SH-LP   150.0        90.0    cys,cyx,met
--P -OS-LP   150.0       109.5    NA
--LP-S -LP   150.0       180.0    cys,cyx,met
--LP-SH-LP   150.0       180.0    cys,cyx,met
--HS-SH-LP   150.0        90.0    cys  
--
--X -C -C -X    4   14.50        180.0     2.         Junmei et al, 1999
--X -C -CA-X    4   14.50        180.0     2.         intrpol.bsd.on C6H6
--X -C -CB-X    4   12.00        180.0     2.         intrpol.bsd.on C6H6
--X -C -CM-X    4    8.70        180.0     2.         intrpol.bsd.on C6H6
--X -C -CT-X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -C -N -X    4   10.00        180.0     2.         AA,NMA
--X -C -N*-X    4    5.80        180.0     2.         JCC,7,(1986),230
--X -C -NA-X    4    5.40        180.0     2.         JCC,7,(1986),230
--X -C -NC-X    2    8.00        180.0     2.         JCC,7,(1986),230
--X -C -O -X    4   11.20        180.0     2.         Junmei et al, 1999
--X -C -OH-X    2    4.60        180.0     2.         Junmei et al, 1999
--X -C -OS-X    2    5.40        180.0     2.         Junmei et al, 1999
--X -CA-CA-X    4   14.50        180.0     2.         intrpol.bsd.on C6H6
--X -CA-CB-X    4   14.00        180.0     2.         intrpol.bsd.on C6H6
--X -CA-CM-X    4   10.20        180.0     2.         intrpol.bsd.on C6H6
--X -CA-CN-X    4   14.50        180.0     2.         reinterpolated 93'
--X -CA-CT-X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -CA-N2-X    4    9.60        180.0     2.         reinterpolated 93'
--X -CA-NA-X    4    6.00        180.0     2.         JCC,7,(1986),230
--X -CA-NC-X    2    9.60        180.0     2.         JCC,7,(1986),230
--X -CA-OH-X    2    1.80        180.0     2.         Junmei et al, 99
--X -CB-CB-X    4   21.80        180.0     2.         intrpol.bsd.on C6H6
--X -CB-CN-X    4   12.00        180.0     2.         reinterpolated 93'
--X -CB-N*-X    4    6.60        180.0     2.         JCC,7,(1986),230
--X -CB-NB-X    2    5.10        180.0     2.         JCC,7,(1986),230
--X -CB-NC-X    2    8.30        180.0     2.         JCC,7,(1986),230
--X -CC-CT-X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -CC-CV-X    4   20.60        180.0     2.         intrpol.bsd.on C6H6
--X -CC-CW-X    4   21.50        180.0     2.         intrpol.bsd.on C6H6
--X -CC-NA-X    4    5.60        180.0     2.         JCC,7,(1986),230
--X -CC-NB-X    2    4.80        180.0     2.         JCC,7,(1986),230
--X -CD-CD-X    4    4.00        180.0     2.         Junmei et al, 1999
--X -CD-CT-X    6    0.00          0.0     2.         Junmei et al, 1999
--X -CD-CM-X    4   26.60        180.0     2.         Junmei et al, 1999
--X -CK-N*-X    4    6.80        180.0     2.         JCC,7,(1986),230
--X -CK-NB-X    2   20.00        180.0     2.         JCC,7,(1986),230
--X -CM-CM-X    4   26.60        180.0     2.         intrpol.bsd.on C6H6
--X -CM-CT-X    6    0.00          0.0     3.         JCC,7,(1986),230
--X -CM-N*-X    4    7.40        180.0     2.         JCC,7,(1986),230
--X -CM-OS-X    2    2.10        180.0     2.         Junmei et al, 1999
--X -CN-NA-X    4    6.10        180.0     2.         reinterpolated 93'
--X -CQ-NC-X    2   13.60        180.0     2.         JCC,7,(1986),230
--X -CT-CT-X    9    1.40          0.0     3.         JCC,7,(1986),230
--X -CT-CY-X    3    0.00          0.0     1.         Junmei et al, 1999
--X -CT-CZ-X    3    0.00          0.0     1.         Junmei et al, 1999
--X -CT-N -X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -CT-N*-X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -CT-N2-X    6    0.00          0.0     3.         JCC,7,(1986),230
--X -CT-NT-X    6    1.80          0.0     3.         Junmei et al, 1999
--X -CT-N3-X    9    1.40          0.0     3.         JCC,7,(1986),230
--X -CT-OH-X    3    0.50          0.0     3.         JCC,7,(1986),230
--X -CT-OS-X    3    1.15          0.0     3.         JCC,7,(1986),230
--X -CT-S -X    3    1.00          0.0     3.         JCC,7,(1986),230
--X -CT-SH-X    3    0.75          0.0     3.         JCC,7,(1986),230
--X -C*-CB-X    4    6.70        180.0     2.         intrpol.bsd.onC6H6aa
--X -C*-CT-X    6    0.00          0.0     2.         JCC,7,(1986),230
--X -C*-CW-X    4   26.10        180.0     2.         intrpol.bsd.on C6H6
--X -CR-NA-X    4    9.30        180.0     2.         JCC,7,(1986),230
--X -CR-NB-X    2   10.00        180.0     2.         JCC,7,(1986),230
--X -CV-NB-X    2    4.80        180.0     2.         JCC,7,(1986),230
--X -CW-NA-X    4    6.00        180.0     2.         JCC,7,(1986),230
--X -OH-P -X    3    0.75          0.0     3.         JCC,7,(1986),230
--X -OS-P -X    3    0.75          0.0     3.         JCC,7,(1986),230
--N -CT-C -N    1    1.700       180.000  -1.
--N -CT-C -N    1    2.000       180.000   2.
--C -N -CT-C    1    0.850       180.000  -2.
--C -N -CT-C    1    0.800         0.000   1.
--CT-CT-N -C    1    0.50        180.0    -4.         phi,psi,parm94
--CT-CT-N -C    1    0.15        180.0    -3.         phi,psi,parm94
--CT-CT-N -C    1    0.00          0.0    -2.         JCC,7,(1986),230
--CT-CT-N -C    1    0.53          0.0     1.         phi,psi,parm94
--CT-CT-C -N    1    0.100         0.0    -4.         phi,psi,parm94
--CT-CT-C -N    1    0.07          0.0     2.         phi,psi,parm94
--H -N -C -O    1    2.50        180.0    -2.         JCC,7,(1986),230
--H -N -C -O    1    2.00          0.0     1.         J.C.cistrans-NMA DE
--CT-S -S -CT   1    3.50          0.0    -2.         JCC,7,(1986),230
--CT-S -S -CT   1    0.60          0.0     3.         JCC,7,(1986),230
--OH-P -OS-CT   1    0.25          0.0    -3.         JCC,7,(1986),230
--OH-P -OS-CT   1    1.20          0.0     2.         gg&gt ene.631g*/mp2
--OS-P -OS-CT   1    0.25          0.0    -3.         JCC,7,(1986),230
--OS-P -OS-CT   1    1.20          0.0     2.         gg&gt ene.631g*/mp2
--H1-CT-C -O    1    0.80          0.0    -1.         Junmei et al, 1999
--H1-CT-C -O    1    0.00          0.0    -2.         Explicit of wild card X-C-CT-X
--H1-CT-C -O    1    0.08        180.0     3.         Junmei et al, 1999
--HC-CT-C -O    1    0.80          0.0    -1.         Junmei et al, 1999
--HC-CT-C -O    1    0.00          0.0    -2.         Explicit of wild card X-C-CT-X
--HC-CT-C -O    1    0.08        180.0     3.         Junmei et al, 1999
--HC-CT-CT-HC   1    0.15          0.0     3.         Junmei et al, 1999
--HC-CT-CT-CT   1    0.16          0.0     3.         Junmei et al, 1999
--HC-CT-CM-CM   1    0.38        180.0    -3.         Junmei et al, 1999
--HC-CT-CM-CM   1    1.15          0.0     1.         Junmei et al, 1999
--HO-OH-CT-CT   1    0.16          0.0    -3.         Junmei et al, 1999
--HO-OH-CT-CT   1    0.25          0.0     1.         Junmei et al, 1999
--HO-OH-C -O    1    2.30        180.0    -2.         Junmei et al, 1999
--HO-OH-C -O    1    0.00          0.0     1.         Junmei et al, 2011, actyle acid density optimization
--CM-CM-C -O    1    2.175       180.0    -2.         Junmei et al, 1999
--CM-CM-C -O    1    0.30          0.0     3.         Junmei et al, 1999
--CT-CM-CM-CT   1    6.65        180.0    -2.         Junmei et al, 1999
--CT-CM-CM-CT   1    1.90        180.0     1.         Junmei et al, 1999
--CT-CT-CT-CT   1    0.18          0.0    -3.         Junmei et al, 1999
--CT-CT-CT-CT   1    0.25        180.0    -2.         Junmei et al, 1999
--CT-CT-CT-CT   1    0.20        180.0     1.         Junmei et al, 1999
--CT-CT-NT-CT   1    0.30          0.0    -3.         Junmei et al, 1999
--CT-CT-NT-CT   1    0.48        180.0     2.         Junmei et al, 1999
--CT-CT-OS-CT   1    0.383         0.0    -3.
--CT-CT-OS-CT   1    0.1         180.0     2.
--CT-CT-OS-C    1    0.383         0.0    -3.         Junmei et al, 1999
--CT-CT-OS-C    1    0.80        180.0     1.         Junmei et al, 1999
--CT-OS-CT-OS   1    0.10          0.0    -3.         Junmei et al, 1999
--CT-OS-CT-OS   1    0.85        180.0    -2.         Junmei et al, 1999
--CT-OS-CT-OS   1    1.35        180.0     1.         Junmei et al, 1999
--CT-OS-CT-N*   1    0.383         0.0    -3.         parm98.dat, TC,PC,PAK
--CT-OS-CT-N*   1    0.65          0.0     2.         Piotr et al.
--CT-CZ-CZ-HZ   1    0.00          0.0     1.         Junmei et al, 1999
--O -C -OS-CT   1    2.70        180.0    -2.         Junmei et al, 1999
--O -C -OS-CT   1    1.40        180.0     1.         Junmei et al, 1999
--OS-CT-N*-CK   1    0.00        000.0    -2.         parm98, TC,PC,PAK
--OS-CT-N*-CK   1    2.50          0.0     1.         parm98, TC,PC,PAK
--OS-CT-N*-CM   1    0.00        000.0    -2.         parm98, TC,PC,PAK
--OS-CT-N*-CM   1    2.50          0.0     1.         parm98, TC,PC,PAK
--OS-CT-CT-OS   1    0.144         0.0    -3.         parm98, TC,PC,PAK
--OS-CT-CT-OS   1    1.175         0.0     2.         Piotr et al.     
--OS-CT-CT-OH   1    0.144         0.0    -3.         parm98, TC,PC,PAK
--OS-CT-CT-OH   1    1.175         0.0     2.         parm98, TC,PC,PAK
--OH-CT-CT-OH   1    0.144         0.0    -3.         parm98, TC,PC,PAK
--OH-CT-CT-OH   1    1.175         0.0     2.         parm98, TC,PC,PAK 
--F -CT-CT-F    1    0.000         0.0    -3.         JCC,7,(1986),230
--F -CT-CT-F    1    1.20        180.0     1.         Junmei et al, 1999
--Cl-CT-CT-Cl   1    0.000         0.0    -3.         JCC,7,(1986),230
--Cl-CT-CT-Cl   1    0.45        180.0     1.         Junmei et al, 1999
--Br-CT-CT-Br   1    0.000         0.0    -3.         JCC,7,(1986),230
--Br-CT-CT-Br   1    0.00        180.0     1.         Junmei et al, 1999
--H1-CT-CT-OS   1    0.000         0.0    -3.         JCC,7,(1986),230
--H1-CT-CT-OS   1    0.25          0.0     1.         Junmei et al, 1999
--H1-CT-CT-OH   1    0.000         0.0    -3.         JCC,7,(1986),230
--H1-CT-CT-OH   1    0.25          0.0     1.         Junmei et al, 1999
--H1-CT-CT-F    1    0.000         0.0    -3.         JCC,7,(1986),230
--H1-CT-CT-F    1    0.19          0.0     1.         Junmei et al, 1999
--H1-CT-CT-Cl   1    0.000         0.0    -3.         JCC,7,(1986),230
--H1-CT-CT-Cl   1    0.25          0.0     1.         Junmei et al, 1999
--H1-CT-CT-Br   1    0.000         0.0    -3.         JCC,7,(1986),230
--H1-CT-CT-Br   1    0.55          0.0     1.         Junmei et al, 1999
--HC-CT-CT-OS   1    0.000         0.0    -3.         JCC,7,(1986),230
--HC-CT-CT-OS   1    0.25          0.0     1.         Junmei et al, 1999
--HC-CT-CT-OH   1    0.000         0.0    -3.         JCC,7,(1986),230
--HC-CT-CT-OH   1    0.25          0.0     1.         Junmei et al, 1999
--HC-CT-CT-F    1    0.000         0.0    -3.         JCC,7,(1986),230
--HC-CT-CT-F    1    0.19          0.0     1.         Junmei et al, 1999
--HC-CT-CT-Cl   1    0.000         0.0    -3.         JCC,7,(1986),230
--HC-CT-CT-Cl   1    0.25          0.0     1.         Junmei et al, 1999
--HC-CT-CT-Br   1    0.000         0.0    -3.         JCC,7,(1986),230
--HC-CT-CT-Br   1    0.55          0.0     1.         Junmei et al, 1999
--H1-CT-NT-LP   1    0.000         0.000   3.
--CT-CT-NT-LP   1    0.000         0.000   3.
--CT-C -N -LP   1    0.000       180.000   2.
--O -C -N -LP   1    0.000       180.000   2.
--H1-CT-OH-LP   1    0.000         0.000   3.
--CT-CT-OH-LP   1    0.000         0.000   3.
--H1-CT-OS-LP   1    0.000         0.000   3.
--H2-CT-OS-LP   1    0.000         0.000   3.
--CT-CT-OS-LP   1    0.000         0.000   3.
--CM-CM-OS-LP   1    0.000       180.000   2.
--HA-CM-OS-LP   1    0.000       180.000   2.
--H4-CM-OS-LP   1    0.000       180.000   2.
--
--X -X -C -O          10.5         180.          2.           JCC,7,(1986),230
--X -O2-C -O2         10.5         180.          2.           JCC,7,(1986),230
--X -X -N -H          1.0          180.          2.           JCC,7,(1986),230
--X -X -N2-H          1.0          180.          2.           JCC,7,(1986),230
--X -X -NA-H          1.0          180.          2.           JCC,7,(1986),230
--X -N2-CA-N2         10.5         180.          2.           JCC,7,(1986),230
--X -CT-N -CT         1.0          180.          2.           JCC,7,(1986),230
--X -X -CA-HA         1.1          180.          2.           bsd.on C6H6 nmodes
--X -X -CW-H4         1.1          180.          2.
--X -X -CR-H5         1.1          180.          2.
--X -X -CV-H4         1.1          180.          2.
--X -X -CQ-H5         1.1          180.          2.
--X -X -CK-H5         1.1          180.          2.
--X -X -CM-H4         1.1          180.          2.
--X -X -CM-HA         1.1          180.          2.
--X -X -CA-H4         1.1          180.          2.           bsd.on C6H6 nmodes 
--X -X -CA-H5         1.1          180.          2.           bsd.on C6H6 nmodes
--CB-CK-N*-CT         1.0          180.          2.
--C -CM-N*-CT         1.0          180.          2.           dac guess, 9/94
--C -CM-CM-CT         1.1          180.          2. 
--CT-O -C -OH         10.5         180.          2.
--CT-CV-CC-NA         1.1          180.          2.
--CT-CW-CC-NB         1.1          180.          2.
--CT-CW-CC-NA         1.1          180.          2.
--CB-CT-C*-CW         1.1          180.          2.
--CA-CA-CA-CT         1.1          180.          2. 
--C -CM-CM-CT         1.1          180.          2.           dac guess, 9/94
--CM-N2-CA-NC         1.1          180.          2.           dac guess, 9/94
--CB-N2-CA-NC         1.1          180.          2.           dac, 10/94
--N2-NA-CA-NC         1.1          180.          2.           dac, 10/94
--CA-CA-C -OH         1.1          180.          2.           (not used in tyr!)
--CA-CA-CA-OH         1.1          180.          2.           in tyr
--H5-O -C -OH         1.1          180.          2.           Junmei et al.1999
--H5-O -C -OS         1.1          180.          2.           
--CM-CT-CM-HA         1.1          180.          2.           Junmei et al.1999
--Br-CA-CA-CA         1.1          180.          2.           Junmei et al.1999
--CM-H4-C -O          1.1          180.          2.           Junmei et al.1999
--C -CT-N -H          1.1          180.          2.           Junmei et al.1999
--C -CT-N -O          1.1          180.          2.           Junmei et al.1999
--
--  HW  OW  0000.     0000.                                4.  flag for fast water
--
--N   NA  N2  N*  NC  NB  NY
--C*  CA  CB  CC  CD  CK  CM  CN  CQ  CR  CV  CW  CZ
--
--MOD4      RE
--  H           0.9000  0.0008             Junmei optimization
--  HO          0.6000  0.0000             Junmei optimization
--  HS          0.6000  0.0157             Junmei optimization
--  HC          1.3992  0.0326             Junmei optimization
--  H0          1.2992  0.0326             Junmei optimization
--  H1          1.2992  0.0326             Junmei optimization
--  H2          1.1992  0.0326             Junmei optimization
--  H3          1.0992  0.0326             Junmei optimization
--  H4          1.5424  0.0052             Junmei optimization
--  H5          1.4924  0.0052             Junmei optimization
--  HA          1.5924  0.0052             Junmei optimization
--  HP          0.9000  0.0008             Junmei optimization
--  HZ          1.4590  0.0150             H bonded to sp C (Howard et al JCC 16)
--  HW          0.0000  0.0000             TIP3P, POL3, SPC/E water models
--  OW          1.7980  0.1560             POL3 water model
--  O           1.6582  0.2146             Junmei optimization
--  OH          1.7895  0.0752             Junmei optimization
--  O2          1.4062  1.3962             Junmei optimization
--  OS          1.7127  0.1385             Junmei optimization
--  C           2.1034  0.0267             Junmei optimization
--  C2          1.8446  0.1290             Junmei optimization
--  CY          1.9295  0.1836             Junmei optimization
--  CT          2.0242  0.0538             Junmei optimization
--  C*          1.8738  0.1068             Junmei optimization
--  N           1.8714  0.1312             Junmei optimization
--  NT          1.9500  0.0450             Junmei optimization
--  N3          1.9500  0.0450             Junmei optimization
--  S           1.9980  0.2530             Junmei optimization
--  SH          1.9980  0.2530             Junmei optimization
--  P           2.1000  0.2000             JCC,7,(1986),230; 
--  IM          2.47    0.1                Cl- Smith & Dang, JCP 1994,100:5,3757
--  Li          1.1370  0.0183             Li+ Aqvist JPC 1990,94,8021. (adapted)
--  IP          1.8680  0.00277            Na+ Aqvist JPC 1990,94,8021. (adapted)
--  Na          1.8680  0.00277            Na+ Aqvist JPC 1990,94,8021. (adapted)
--  K           2.6580  0.000328           K+  Aqvist JPC 1990,94,8021. (adapted)
--  Rb          2.9560  0.00017            Rb+ Aqvist JPC 1990,94,8021. (adapted)
--  Cs          3.3950  0.0000806          Cs+ Aqvist JPC 1990,94,8021. (adapted)
--  MG          0.7926  0.8947             Mg2+ Aqvist JPC 1990,94,8021.(adapted)
--  C0          1.7131  0.459789           Ca2+ Aqvist JPC 1990,94,8021.(adapted)
--  Zn          1.10    0.0125             Zn2+, Merz,PAK, JACS,113,8262,(1991) 
--  F           1.75    0.061              Gough et al. JCC 13,(1992),963.
--  Cl          1.948   0.265              Fox, JPCB,102,8070,(98),flex.mdl CHCl3
--  Br          2.22    0.320              Junmei(?)
--  I           2.35    0.40               JCC,7,(1986),230;  
--  IB          5.0     0.1                solvated ion for vacuum approximation
--  LP          0.00    0.0000             lone pair
-- 
--END
--
--
--####################################################
--Polarizabilities:
--Mg2+  0.120
--F-    0.9743
--
--
--additional parameters of LP
--
--H1-CT-NT-LP   1       0.000       0.000       3.000
--CT-CT-NT-LP   1       0.000       0.000       3.000
--CT-C -N -LP   1       0.000     180.000       2.000
--O -C -N -LP   1       0.000     180.000       2.000
--H1-CT-OH-LP   1       0.000       0.000       3.000
--CT-CT-OH-LP   1       0.000       0.000       3.000
--H1-CT-OS-LP   1       0.000       0.000       3.000
--H2-CT-OS-LP   1       0.000       0.000       3.000
--CT-CT-OS-LP   1       0.000       0.000       3.000
--CM-CM-OS-LP   1       0.000     180.000       2.000
--HA-CM-OS-LP   1       0.000     180.000       2.000
--H4-CM-OS-LP   1       0.000     180.000       2.000
--
--
-diff --git a/patch_amber.py b/patch_amber.py
-index 84d90c4..2b5ae7a 100755
---- a/patch_amber.py
-+++ b/patch_amber.py
-@@ -25,7 +25,7 @@ Acknowledgements/Contributions from others
-    * Tyler Luchko made helpful contributions to the user-interface
- """
- # Load common os module and package into top level namespace
--from os import path, getenv
-+from os import path, getenv, chmod
- 
- # Global variables. Other ones that change less frequently can be found below
- # the Patch class definitions.
-@@ -230,9 +230,11 @@ class Patch(object):
-       """
-       # This regex matches lines that start like "+++ path/to/file.cpp"
-       modfile = re.compile(r'\+\+\+ \.*\/*[\w\-\/\.\+]+[\w\-\.\+]+\.*\w*')
--      selffile = re.compile('\\+\\+\\+ %s' % path.split(sys.argv[0])[1])
-+      selffile = re.compile(r'\+\+\+ %s' % path.split(sys.argv[0])[1])
-+      newfile = re.compile(r'new file mode (\d{3})+')
-       patch = open(self.name, 'r')
-       files_modified = []
-+      newfile_modes = []
-       for line in patch:
-          if modfile.match(line):
-             filename = modfile.findall(line)[0].strip('+++').strip()
-@@ -247,8 +249,17 @@ class Patch(object):
-          elif selffile.match(line):
-             filename = path.split(sys.argv[0])[1]
-             if not filename in files_modified: files_modified.append(filename)
-+         elif newfile.match(line):
-+            ftmp = newfile.match(line).groups()
-+            if isinstance(ftmp, tuple):
-+               if len(ftmp) == 2:
-+                  newfile_modes.append(ftmp[1])
-+               elif len(ftmp) == 1:
-+                  newfile_modes.append(ftmp[0])
-+            elif isinstance(ftmp, str):
-+               newfile_modes.append(ftmp)
-       patch.close()
--      return files_modified
-+      return files_modified, newfile_modes
- 
-    #========================================
- 
-@@ -331,7 +342,7 @@ class PatchBz2(Patch):
-       
-       print 'Decompressing %s with %s' % (patch_file, bunzip)
- 
--      process = Popen([bunzip, patch_file], stdout=PIPE, stderr=PIPE)
-+      process = Popen([bunzip, '-f', patch_file], stdout=PIPE, stderr=PIPE)
- 
-       (output, error) = process.communicate('')
- 
-@@ -340,8 +351,8 @@ class PatchBz2(Patch):
-                           patch_file, error))
-          sys.exit(1)
- 
--      # Get rid of the file extension
--      patch_file = patch_file.strip('.bz2')
-+      # Get rid of the file extension (.bz2)
-+      patch_file = patch_file[:len(patch_file)-4]
-       Patch.__init__(self, patch_file)
- 
- #~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~
-@@ -370,7 +381,7 @@ class PatchGz(Patch):
-       
-       print 'Decompressing %s with %s' % (patch_file, gunzip)
- 
--      process = Popen([gunzip, patch_file], stdout=PIPE, stderr=PIPE)
-+      process = Popen([gunzip, '-f', patch_file], stdout=PIPE, stderr=PIPE)
- 
-       (output, error) = process.communicate('')
- 
-@@ -379,14 +390,14 @@ class PatchGz(Patch):
-                           patch_file, error))
-          sys.exit(1)
- 
--      # Get rid of the file extension
--      patch_file = patch_file.strip('.gz')
-+      # Get rid of the file extension (.gz)
-+      patch_file = patch_file[:len(patch_file)-3]
-       Patch.__init__(self, patch_file)
- 
- #~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~+~
- 
- # The list of searched suffixes for patch names (ASCII, Bzip2, Gzip)
--patch_suffixes = ('', '.bz2', '.gz')
-+patch_suffixes = ('', '.bz2_', '.gz_')
- # The corresponding classes for each patch suffix listed above IN SAME ORDER
- patch_classes = (Patch, PatchBz2, PatchGz)
- # This is the description printed with the program usage message
-@@ -413,14 +424,18 @@ def download_patch(search_location, patch_number, save_loc):
-          if 'timed out' in str(err):
-             print >> sys.stderr, 'Timed out connecting to server'
-             sys.exit(1)
--         raise err
-+         continue
-       # A 404 code means we didn't find it
-       if url_patch.getcode() == 404:
-          url_patch.close()
-          continue
-       # Otherwise we found it, so use urlretrieve to download the file
-       url_patch.close()
--      local_patch = path.join(save_loc, fixname)
-+      # Hack for compressed patch files
-+      if fixname.endswith('_'):
-+         local_patch = path.join(save_loc, fixname[:len(fixname)-1])
-+      else:
-+         local_patch = path.join(save_loc, fixname)
-       print '  Downloading %s' % fixname
-       urllib.urlretrieve(search_location + fixname, local_patch)
-       # Now that we have the patch file saved, return the appropriate PatchClass
-@@ -484,8 +499,8 @@ def describe_patch(patch, full=True, hide_prefix=True):
-    if patch.author(): print '  Author:         ', patch.author()
-    if patch.date(): print '  Created on:     ', patch.date()
-    if patch.programs(): print '  Programs fixed: ', ', '.join(patch.programs())
--   if patch.files_edited():
--      print '  Files affected: ', ('\n%19s' % ' ').join(patch.files_edited())
-+   if patch.files_edited()[0]:
-+      print '  Files affected: ', ('\n%19s' % ' ').join(patch.files_edited()[0])
-    if full: print '\n', patch.description()
-    print ''
- 
-@@ -513,18 +528,32 @@ def _files_present(patch):
-    return -2: Same as -1, except we also modify this program (as in 2)
-    """
- 
--   edfiles = patch.files_edited()
-+   edfiles, newmodes = patch.files_edited()
-    if not edfiles:
-       print >> sys.stderr, ('Fatal Error: The patch "%s" does not edit any ' +
-                             'files!') % patch.name
-       sys.exit(1)
-    fname = edfiles[0]
-    ret_code = 1
-+   newfile_count = 0
-    if ('src/sander' in fname or 'src/pmemd' in fname) and not path.isdir(
-             path.join(getenv('AMBERHOME'), 'src', 'pmemd', 'src')):
-       ret_code = 0
-    if fname == path.split(sys.argv[0])[1]:
-       ret_code = 2
-+   elif not path.exists(path.join(getenv('AMBERHOME'), fname)):
-+      _mkdir(path.join(getenv('AMBERHOME'), path.split(fname)[0]))
-+      print 'Creating file %s' % (path.join(getenv('AMBERHOME'), fname))
-+      tmpfile = open(path.join(getenv('AMBERHOME'), fname), 'w')
-+      tmpfile.close()
-+      try:
-+         print 'Changing mode to %s' % (newmodes[0])
-+         # chmod takes octal numbers, so convert the octal number
-+         chmod(path.join(getenv('AMBERHOME'), fname), int(newmodes[0], 8))
-+         newfile_count += 1
-+      except IndexError:
-+         # If our patch didn't have mode info, don't pitch a fit
-+         pass
-    for i in range(1,len(edfiles)):
-       fname = edfiles[i]
-       # If ret_code is already 1, then our first file matched one we had,
-@@ -544,6 +573,15 @@ def _files_present(patch):
-          print 'Creating file %s' % (path.join(getenv('AMBERHOME'), fname))
-          tmpfile = open(path.join(getenv('AMBERHOME'), fname), 'w')
-          tmpfile.close()
-+         try:
-+            print 'Changing mode to %s' % (newmodes[newfile_count])
-+            # chmod takes octal numbers, so convert the octal number
-+            chmod(path.join(getenv('AMBERHOME'), fname),
-+                  int(newmodes[newfile_count], 8))
-+            newfile_count += 1
-+         except IndexError:
-+            # Don't pitch a fit if our patch file didn't have permission info
-+            pass
- 
-    return ret_code
- 
-@@ -775,7 +813,7 @@ if __name__ == '__main__':
-          sys.exit(1)
-       if opt.apply_patch: single_patch = Patch(opt.apply_patch)
-       else: single_patch = Patch(opt.reverse_patch)
--      if not single_patch.files_edited():
-+      if not single_patch.files_edited()[0]:
-          print >> sys.stderr, 'Fatal Error: Bad patch. Could not find the ' + \
-                'files that were supposed to be edited!'
-       # Print out message based on whether we're applying forward or reverse